FMO DATABASE

FMODB ID: 85Y8Y

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	OptAll
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	-4613016.718933
FMO2-HF: Nuclear repulsion	4487630.307455
FMO2-HF: Total energy	-125386.411477
FMO2-MP2: Total energy	-125753.932936

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.
-8.14	-5.404	4.509	-1.439	-5.803	0.006

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 : 0.048 / q_NPA : 0.022

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	0.033	0.028	3.909	-2.416	-1.044	0.005	-0.663	-0.713	0.004
4	A	6	THR	0	-0.030	-0.007	6.440	0.534	0.534	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.005	0.019	9.067	-0.229	-0.229	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.818	0.860	11.215	-0.355	-0.355	0.000	0.000	0.000	0.000
7	A	9	ALA	0	0.050	0.009	14.600	-0.075	-0.075	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.813	-0.889	18.207	0.190	0.190	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.021	0.007	19.884	0.002	0.002	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.842	0.910	17.967	-0.375	-0.375	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.000	0.001	11.018	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.028	-0.019	13.823	0.000	0.000	0.000	0.000	0.000	0.000
13	A	15	THR	0	0.019	-0.007	8.557	0.094	0.094	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.020	0.010	10.104	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	17	TRP	0	-0.099	-0.060	9.596	-0.163	-0.163	0.000	0.000	0.000	0.000
16	A	18	THR	0	0.033	0.019	9.836	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.001	0.008	11.816	-0.066	-0.066	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.023	-0.011	7.313	0.080	0.080	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.031	0.018	10.429	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	22	VAL	0	0.011	-0.003	9.693	0.060	0.060	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.003	0.021	12.169	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.748	0.842	14.995	0.208	0.208	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.027	0.001	17.131	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.014	-0.003	20.265	0.009	0.009	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.885	-0.922	23.377	-0.113	-0.113	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.012	-0.008	22.254	0.016	0.016	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.021	0.016	23.507	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.002	0.012	21.673	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.002	0.021	17.527	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.038	-0.050	17.101	0.024	0.024	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.037	-0.015	13.249	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.862	-0.925	13.991	0.028	0.028	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.026	0.000	10.333	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.022	-0.019	13.493	0.011	0.011	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.001	0.006	13.936	0.014	0.014	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.007	0.005	16.107	-0.060	-0.060	0.000	0.000	0.000	0.000
37	A	39	VAL	0	-0.014	-0.015	18.779	0.052	0.052	0.000	0.000	0.000	0.000
38	A	40	PRO	0	0.056	0.026	20.860	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	41	PRO	0	0.038	0.019	24.030	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.016	0.014	27.120	0.007	0.007	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.051	-0.030	20.642	0.023	0.023	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.773	-0.848	23.311	0.242	0.242	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.016	-0.001	20.432	0.032	0.032	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.050	-0.044	22.973	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.032	-0.006	21.794	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.007	-0.002	17.396	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.042	-0.029	21.195	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.038	0.007	23.819	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.022	0.022	25.142	0.003	0.003	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.774	0.888	22.264	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.925	0.963	21.067	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.042	-0.030	14.960	0.035	0.035	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.039	-0.022	12.637	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.004	0.016	10.101	0.085	0.085	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.781	-0.856	7.461	0.276	0.276	0.000	0.000	0.000	0.000
56	A	58	ILE	0	0.026	0.007	2.947	-0.524	0.456	0.167	-0.386	-0.760	0.001
57	A	59	GLY	0	-0.026	-0.024	2.344	-2.309	-1.624	3.517	-2.173	-2.029	0.004
58	A	60	GLY	0	-0.009	0.010	2.991	0.770	-1.583	0.117	2.862	-0.626	0.000
59	A	61	GLN	0	-0.017	0.000	5.326	0.794	0.794	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.011	-0.004	7.378	0.226	0.226	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.017	0.005	8.097	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	64	CYS	0	-0.070	-0.034	11.135	0.009	0.009	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.010	0.000	14.150	0.020	0.020	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.045	0.028	16.876	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	67	TYR	0	0.017	0.021	20.296	0.024	0.024	0.000	0.000	0.000	0.000
66	A	68	ILE	0	-0.019	0.004	18.865	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.753	-0.851	21.484	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.064	-0.041	22.174	0.004	0.004	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.897	0.947	21.554	-0.144	-0.144	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.967	0.998	22.316	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.952	0.956	22.594	-0.129	-0.129	0.000	0.000	0.000	0.000
72	A	74	GLN	0	0.008	0.014	22.862	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	75	MET	0	-0.005	-0.007	25.322	0.017	0.017	0.000	0.000	0.000	0.000
74	A	76	THR	0	0.011	0.012	27.943	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.018	0.002	30.420	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.901	-0.933	29.124	0.148	0.148	0.000	0.000	0.000	0.000
77	A	79	SER	0	-0.042	-0.020	24.660	0.020	0.020	0.000	0.000	0.000	0.000
78	A	80	MET	0	0.001	-0.008	23.819	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	81	LYS	1	0.916	0.973	18.573	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.031	-0.016	18.411	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.054	-0.041	17.428	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.014	-0.006	17.028	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.062	0.040	16.795	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.024	-0.007	18.199	0.016	0.016	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.794	0.849	18.489	0.005	0.005	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.680	-0.812	17.578	-0.113	-0.113	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.825	0.900	19.998	0.098	0.098	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.059	-0.045	22.754	0.006	0.006	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.002	0.003	23.503	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.843	-0.917	25.301	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.031	-0.023	27.684	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.052	-0.037	25.597	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.804	-0.864	28.362	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	96	CYS	0	-0.048	-0.012	30.935	0.007	0.007	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.031	0.010	33.740	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.006	-0.008	36.160	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.013	-0.009	37.481	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.011	-0.026	38.377	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.013	-0.015	40.908	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.016	0.024	43.789	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.026	-0.008	44.092	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	GLN	0	-0.031	-0.013	44.535	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	TRP	0	-0.004	-0.011	38.966	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.891	0.920	44.615	0.046	0.046	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.036	-0.014	45.706	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.912	0.961	39.088	0.058	0.058	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.030	0.016	36.927	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.060	0.039	33.708	0.003	0.003	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.814	-0.886	31.530	-0.108	-0.108	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.003	-0.006	33.830	0.006	0.006	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.010	0.015	36.518	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.027	0.016	31.694	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.781	0.861	29.497	0.107	0.107	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.811	-0.876	33.260	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.009	-0.001	34.578	0.005	0.005	0.000	0.000	0.000	0.000
116	A	118	CYS	0	-0.042	-0.021	29.494	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.002	0.005	30.688	0.003	0.003	0.000	0.000	0.000	0.000
118	A	120	PRO	0	-0.039	-0.020	32.220	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	TYR	0	0.002	-0.004	29.218	0.007	0.007	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.041	-0.010	28.112	0.002	0.002	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.062	-0.023	25.455	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	124	THR	0	-0.039	-0.052	23.966	0.006	0.006	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.008	-0.009	26.012	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.784	0.874	20.121	0.233	0.233	0.000	0.000	0.000	0.000
125	A	127	TRP	0	0.038	0.013	26.499	0.004	0.004	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.852	-0.914	23.115	-0.241	-0.241	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.021	-0.004	27.446	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	130	SER	0	0.044	0.020	30.838	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.821	-0.855	33.792	-0.120	-0.120	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.908	0.946	36.540	0.114	0.114	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.850	-0.929	38.620	-0.096	-0.096	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.021	-0.042	35.067	0.003	0.003	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.016	-0.026	36.225	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.006	0.013	37.532	0.004	0.004	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.013	0.005	40.653	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	PHE	0	-0.014	-0.007	38.907	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.015	-0.017	44.011	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	GLY	0	-0.004	-0.011	46.668	0.003	0.003	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.019	0.004	39.847	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	THR	0	0.028	0.003	44.327	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.004	0.013	39.432	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.866	-0.927	42.363	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	145	HIS	0	-0.048	-0.045	42.831	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.094	-0.041	41.405	0.002	0.002	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.736	-0.830	38.510	-0.047	-0.047	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.028	-0.018	33.574	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.011	-0.007	31.975	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	150	TYR	0	0.012	0.005	28.566	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.816	-0.879	32.172	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.016	0.021	35.504	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.003	-0.006	31.955	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	154	VAL	0	-0.007	0.022	31.960	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.742	0.857	34.335	0.048	0.048	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.017	0.008	36.459	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.025	-0.055	33.026	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.946	0.985	34.604	0.076	0.076	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.015	0.021	37.132	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.743	0.859	36.376	0.079	0.079	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.006	0.015	36.361	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.075	-0.031	31.519	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	163	LEU	0	-0.007	-0.004	26.638	0.006	0.006	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.016	-0.003	27.703	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.014	0.004	22.547	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	166	SER	0	0.027	0.005	20.392	0.005	0.005	0.000	0.000	0.000	0.000
165	A	167	ASN	0	0.020	0.013	17.549	0.003	0.003	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.051	0.034	13.253	0.033	0.033	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.017	0.010	15.254	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.004	0.001	17.859	0.027	0.027	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.836	-0.885	20.126	-0.150	-0.150	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.039	0.005	22.774	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	173	VAL	0	-0.032	-0.011	21.478	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.020	0.004	24.876	0.004	0.004	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.053	0.019	24.618	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.815	0.867	27.347	0.143	0.143	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.062	0.041	26.536	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.049	0.047	23.692	0.008	0.008	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.009	-0.012	25.731	0.009	0.009	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.006	-0.010	25.132	0.010	0.010	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.018	0.031	23.654	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.037	-0.018	18.552	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.820	-0.892	15.859	-0.587	-0.587	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.876	-0.941	18.094	-0.232	-0.232	0.000	0.000	0.000	0.000
183	A	185	LEU	0	-0.043	-0.001	15.592	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.086	0.036	18.268	0.034	0.034	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.031	-0.024	18.969	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.034	-0.017	19.159	0.022	0.022	0.000	0.000	0.000	0.000
187	A	189	GLU	-1	-0.989	-0.978	17.340	-0.302	-0.302	0.000	0.000	0.000	0.000
188	A	190	ASN	0	0.001	-0.019	13.376	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.029	-0.008	13.947	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.003	-0.001	12.759	0.038	0.038	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.036	-0.024	16.871	0.034	0.034	0.000	0.000	0.000	0.000
192	A	194	LEU	0	-0.008	-0.022	18.987	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.897	-0.927	21.726	-0.116	-0.116	0.000	0.000	0.000	0.000
194	A	196	PHE	0	-0.079	-0.060	24.113	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.877	-0.922	26.951	-0.085	-0.085	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.932	-0.980	29.707	-0.115	-0.115	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.745	-0.827	32.856	-0.068	-0.068	0.000	0.000	0.000	0.000
198	A	200	PHE	0	0.013	-0.005	34.758	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.801	0.875	33.615	0.075	0.075	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.827	-0.902	37.076	-0.059	-0.059	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.782	0.861	35.728	0.092	0.092	0.000	0.000	0.000	0.000
202	A	204	PHE	0	-0.040	-0.025	39.619	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	SER	0	0.083	0.043	42.924	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.898	-0.933	45.361	-0.053	-0.053	0.000	0.000	0.000	0.000
205	A	207	TYR	0	0.040	0.025	40.104	0.002	0.002	0.000	0.000	0.000	0.000
206	A	208	THR	0	0.012	-0.005	45.702	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.003	0.022	45.301	0.001	0.001	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.749	0.860	48.624	0.040	0.040	0.000	0.000	0.000	0.000
209	A	230	SER	0	-0.003	-0.017	57.494	0.000	0.000	0.000	0.000	0.000	0.000
210	A	231	ARG	1	0.868	0.951	53.332	0.045	0.045	0.000	0.000	0.000	0.000
211	A	232	LYS	1	1.000	0.993	52.239	0.043	0.043	0.000	0.000	0.000	0.000
212	A	233	GLY	0	0.032	0.007	49.592	0.000	0.000	0.000	0.000	0.000	0.000
213	A	234	THR	0	-0.025	-0.012	47.747	0.001	0.001	0.000	0.000	0.000	0.000
214	A	235	ALA	0	0.039	0.024	43.169	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	236	THR	0	0.012	0.001	44.326	0.003	0.003	0.000	0.000	0.000	0.000
216	A	237	ASP	-1	-0.792	-0.865	39.365	-0.090	-0.090	0.000	0.000	0.000	0.000
217	A	238	SER	0	0.011	0.004	40.983	0.002	0.002	0.000	0.000	0.000	0.000
218	A	239	ASP	-1	-0.804	-0.873	37.472	-0.095	-0.095	0.000	0.000	0.000	0.000
219	A	240	VAL	0	-0.068	-0.020	41.111	0.002	0.002	0.000	0.000	0.000	0.000
220	A	241	THR	0	0.007	-0.003	43.221	0.003	0.003	0.000	0.000	0.000	0.000
221	A	242	ARG	1	0.899	0.947	43.828	0.061	0.061	0.000	0.000	0.000	0.000
222	A	243	TYR	0	-0.048	-0.041	47.559	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	244	ARG	1	0.843	0.901	42.060	0.062	0.062	0.000	0.000	0.000	0.000
224	A	245	PRO	0	0.011	0.022	46.506	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	246	MET	0	-0.012	0.010	42.118	0.000	0.000	0.000	0.000	0.000	0.000
226	A	247	ILE	0	-0.011	-0.014	46.725	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	248	ILE	0	0.003	0.008	43.134	0.001	0.001	0.000	0.000	0.000	0.000
228	A	249	ILE	0	0.019	0.004	47.386	0.000	0.000	0.000	0.000	0.000	0.000
229	A	250	ALA	0	0.043	0.023	48.058	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	251	ASP	-1	-0.720	-0.865	49.615	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	252	SER	0	-0.069	-0.051	51.898	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	253	LYS	1	0.920	0.961	53.921	0.035	0.035	0.000	0.000	0.000	0.000
233	A	254	ILE	0	0.026	0.039	47.972	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	255	THR	0	0.019	-0.019	49.726	0.002	0.002	0.000	0.000	0.000	0.000
235	A	256	ALA	0	-0.022	-0.025	50.133	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	257	LYS	1	0.981	0.994	47.201	0.064	0.064	0.000	0.000	0.000	0.000
237	A	258	ASP	-1	-0.710	-0.816	45.416	-0.061	-0.061	0.000	0.000	0.000	0.000
238	A	259	ALA	0	0.001	0.000	45.282	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	260	GLN	0	-0.019	-0.009	45.390	0.000	0.000	0.000	0.000	0.000	0.000
240	A	261	ALA	0	0.002	0.009	41.935	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	262	ARG	1	0.896	0.945	41.204	0.057	0.057	0.000	0.000	0.000	0.000
242	A	263	ALA	0	-0.023	-0.014	41.504	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	264	LEU	0	0.019	0.006	39.190	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	265	ARG	1	0.848	0.903	36.295	0.069	0.069	0.000	0.000	0.000	0.000
245	A	266	GLU	-1	-0.797	-0.858	36.745	-0.073	-0.073	0.000	0.000	0.000	0.000
246	A	267	GLN	0	-0.027	-0.022	37.588	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	268	ARG	1	0.825	0.892	34.259	0.103	0.103	0.000	0.000	0.000	0.000
248	A	269	ARG	1	0.833	0.884	33.035	0.070	0.070	0.000	0.000	0.000	0.000
249	A	270	ARG	1	0.739	0.842	33.284	0.068	0.068	0.000	0.000	0.000	0.000
250	A	271	LEU	0	0.020	0.008	32.491	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	272	ALA	0	-0.003	-0.015	29.218	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	273	LYS	1	0.751	0.860	27.033	0.108	0.108	0.000	0.000	0.000	0.000
253	A	274	SER	0	-0.072	-0.014	30.662	0.004	0.004	0.000	0.000	0.000	0.000
254	A	275	ILE	0	0.016	0.010	29.941	0.001	0.001	0.000	0.000	0.000	0.000
255	A	276	THR	0	-0.061	-0.040	26.117	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	277	PHE	0	0.065	0.019	23.035	0.003	0.003	0.000	0.000	0.000	0.000
257	A	278	GLU	-1	-0.775	-0.834	19.926	-0.190	-0.190	0.000	0.000	0.000	0.000
258	A	279	ALA	0	0.014	0.013	17.971	0.006	0.006	0.000	0.000	0.000	0.000
259	A	280	GLU	-1	-0.804	-0.870	14.158	-0.282	-0.282	0.000	0.000	0.000	0.000
260	A	281	ILE	0	-0.004	-0.010	10.302	0.014	0.014	0.000	0.000	0.000	0.000
261	A	282	ASP	-1	-0.883	-0.938	9.801	-0.682	-0.682	0.000	0.000	0.000	0.000
262	A	283	GLY	0	0.011	0.007	5.996	-0.128	-0.128	0.000	0.000	0.000	0.000
263	A	284	TRP	0	-0.055	-0.050	2.656	-2.248	-0.719	0.626	-0.893	-1.261	-0.002
264	A	285	THR	0	-0.024	-0.008	5.240	0.034	0.034	0.000	0.000	0.000	0.000
265	A	286	ARG	1	0.747	0.859	7.819	0.683	0.683	0.000	0.000	0.000	0.000
266	A	287	LYS	1	0.821	0.881	10.720	0.405	0.405	0.000	0.000	0.000	0.000
267	A	288	ASP	-1	-0.762	-0.855	12.624	-0.738	-0.738	0.000	0.000	0.000	0.000
268	A	289	GLY	0	-0.005	0.008	8.278	-0.066	-0.066	0.000	0.000	0.000	0.000
269	A	290	GLN	0	-0.052	-0.037	7.519	-0.300	-0.300	0.000	0.000	0.000	0.000
270	A	291	LEU	0	0.009	0.002	5.644	0.091	0.091	0.000	0.000	0.000	0.000
271	A	292	TRP	0	0.029	0.016	9.323	0.035	0.035	0.000	0.000	0.000	0.000
272	A	293	MET	0	-0.019	-0.013	11.869	0.056	0.056	0.000	0.000	0.000	0.000
273	A	294	PRO	0	0.016	0.008	14.858	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	295	ASN	0	-0.006	-0.028	18.453	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	296	LEU	0	0.030	0.033	15.548	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	297	LEU	0	-0.057	-0.017	20.088	0.020	0.020	0.000	0.000	0.000	0.000
277	A	298	VAL	0	-0.002	0.000	18.391	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	299	THR	0	-0.009	0.013	21.778	0.029	0.029	0.000	0.000	0.000	0.000
279	A	300	ILE	0	0.048	0.012	21.245	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	301	ASP	-1	-0.826	-0.894	22.577	-0.172	-0.172	0.000	0.000	0.000	0.000
281	A	302	ALA	0	0.061	0.031	23.182	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	303	SER	0	-0.004	-0.026	25.636	0.018	0.018	0.000	0.000	0.000	0.000
283	A	304	LYS	1	0.866	0.949	26.210	0.136	0.136	0.000	0.000	0.000	0.000
284	A	305	TYR	0	-0.039	-0.035	26.376	0.010	0.010	0.000	0.000	0.000	0.000
285	A	306	ALA	0	-0.011	-0.009	30.502	0.003	0.003	0.000	0.000	0.000	0.000
286	A	307	ILE	0	0.015	0.027	27.134	0.000	0.000	0.000	0.000	0.000	0.000
287	A	308	LYS	1	0.836	0.921	25.189	0.208	0.208	0.000	0.000	0.000	0.000
288	A	309	THR	0	-0.022	-0.006	25.703	0.012	0.012	0.000	0.000	0.000	0.000
289	A	310	THR	0	-0.001	-0.011	27.698	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	311	GLU	-1	-0.842	-0.951	26.206	-0.216	-0.216	0.000	0.000	0.000	0.000
291	A	312	LEU	0	-0.029	0.001	23.823	0.014	0.014	0.000	0.000	0.000	0.000
292	A	313	LEU	0	-0.054	-0.029	23.403	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	314	VAL	0	0.023	0.011	17.255	0.014	0.014	0.000	0.000	0.000	0.000
294	A	315	SER	0	0.016	0.006	20.715	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	316	LYS	1	0.858	0.894	17.905	0.180	0.180	0.000	0.000	0.000	0.000
296	A	317	VAL	0	-0.013	0.013	12.550	-0.017	-0.017	0.000	0.000	0.000	0.000
297	A	318	THR	0	0.001	-0.020	13.497	0.031	0.031	0.000	0.000	0.000	0.000
298	A	319	LEU	0	0.009	0.018	7.608	-0.028	-0.028	0.000	0.000	0.000	0.000
299	A	320	ILE	0	-0.027	-0.018	8.911	0.076	0.076	0.000	0.000	0.000	0.000
300	A	321	LEU	0	0.001	0.008	5.380	-0.218	-0.218	0.000	0.000	0.000	0.000
301	A	322	ASN	0	-0.003	-0.008	8.462	0.187	0.187	0.000	0.000	0.000	0.000
302	A	323	ASP	-1	-0.852	-0.930	11.810	0.099	0.099	0.000	0.000	0.000	0.000
303	A	324	GLN	0	-0.053	-0.031	13.789	0.023	0.023	0.000	0.000	0.000	0.000
304	A	325	ASP	-1	-0.834	-0.889	12.685	-0.253	-0.253	0.000	0.000	0.000	0.000
305	A	326	GLY	0	0.026	0.020	10.332	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	327	LEU	0	-0.031	-0.024	3.032	-0.594	-0.071	0.077	-0.186	-0.414	-0.001
307	A	328	LYS	1	0.855	0.933	7.079	0.386	0.386	0.000	0.000	0.000	0.000
308	A	329	THR	0	0.009	-0.027	8.807	0.026	0.026	0.000	0.000	0.000	0.000
309	A	330	ARG	1	0.766	0.866	10.799	0.265	0.265	0.000	0.000	0.000	0.000
310	A	331	VAL	0	-0.004	-0.010	13.927	0.003	0.003	0.000	0.000	0.000	0.000
311	A	332	SER	0	-0.001	-0.036	16.331	0.011	0.011	0.000	0.000	0.000	0.000
312	A	333	LEU	0	-0.061	-0.033	19.529	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	334	ALA	0	0.054	0.040	22.812	0.014	0.014	0.000	0.000	0.000	0.000
314	A	335	PRO	0	0.046	0.021	26.502	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	336	ARG	1	0.881	0.927	27.961	0.180	0.180	0.000	0.000	0.000	0.000
316	A	337	GLU	-1	-0.841	-0.914	28.896	-0.108	-0.108	0.000	0.000	0.000	0.000
317	A	338	GLY	0	-0.010	-0.001	30.664	0.007	0.007	0.000	0.000	0.000	0.000
318	A	339	PHE	0	0.022	-0.002	26.196	0.004	0.004	0.000	0.000	0.000	0.000
319	A	340	LEU	0	-0.052	-0.010	30.068	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	341	VAL	0	-0.005	0.000	31.925	0.009	0.009	0.000	0.000	0.000	0.000
321	A	342	PRO	0	-0.040	-0.010	34.640	0.001	0.001	0.000	0.000	0.000	0.000
322	A	343	VAL	0	0.002	-0.004	38.505	0.001	0.001	0.000	0.000	0.000	0.000
323	A	344	GLU	-1	-0.816	-0.881	40.172	-0.066	-0.066	0.000	0.000	0.000	0.000
324	A	345	SER	0	-0.066	-0.062	41.425	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	346	ASP	-1	-0.897	-0.944	42.498	-0.053	-0.053	0.000	0.000	0.000	0.000

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