FMO DATABASE

FMODB ID: Z6N9N

Calculation Name: 3WUY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WUY

Chain ID: A

ChEMBL ID:

UniProt ID: Q55949

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	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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4125837.515385
FMO2-HF: Nuclear repulsion	4013099.636646
FMO2-HF: Total energy	-112737.878739
FMO2-MP2: Total energy	-113059.884274

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:5:ILE)

Summations of interaction energy for fragment #1(A:5:ILE)

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.
-4.679	-0.777	1.816	-2.279	-3.439	-0.003

Interaction energy analysis for fragmet #1(A:5:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.007

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	7	LEU	0	-0.032	-0.011	3.045	0.046	2.220	0.169	-1.116	-1.228	-0.005
4	A	8	ASN	0	0.048	0.051	4.648	-0.456	-0.293	-0.001	-0.006	-0.155	0.000
5	A	9	TYR	0	0.016	-0.003	6.888	0.089	0.089	0.000	0.000	0.000	0.000
6	A	10	THR	0	-0.027	-0.053	8.747	-0.064	-0.064	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.892	0.963	3.851	-2.761	-2.574	-0.001	-0.020	-0.166	0.000
8	A	12	ASN	0	-0.014	-0.024	9.702	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.039	0.053	8.530	0.039	0.039	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.814	0.918	12.911	-0.254	-0.254	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.009	-0.004	15.065	0.008	0.008	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.007	-0.022	16.428	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.016	0.002	19.101	0.001	0.001	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.008	-0.006	21.644	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	19	GLN	0	0.013	0.011	24.164	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	20	ILE	0	-0.001	-0.018	26.305	0.001	0.001	0.000	0.000	0.000	0.000
17	A	21	SER	0	-0.020	0.007	29.486	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	22	PRO	0	-0.023	0.007	31.251	0.001	0.001	0.000	0.000	0.000	0.000
19	A	23	VAL	0	0.038	0.007	32.266	0.001	0.001	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.043	-0.005	35.010	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.052	-0.045	36.275	0.000	0.000	0.000	0.000	0.000	0.000
22	A	26	SER	0	0.022	0.006	35.262	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.032	-0.032	29.426	0.003	0.003	0.000	0.000	0.000	0.000
24	A	28	GLN	0	0.002	0.000	30.468	0.000	0.000	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.055	0.025	31.467	0.003	0.003	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.017	-0.036	28.487	0.005	0.005	0.000	0.000	0.000	0.000
27	A	31	MET	0	-0.013	-0.004	25.522	0.005	0.005	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.948	-0.968	27.162	0.015	0.015	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.828	0.909	28.250	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.013	0.002	22.944	0.007	0.007	0.000	0.000	0.000	0.000
31	A	35	LEU	0	-0.003	-0.012	22.737	0.009	0.009	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.867	-0.935	23.856	0.052	0.052	0.000	0.000	0.000	0.000
33	A	37	ALA	0	-0.049	-0.007	23.935	0.009	0.009	0.000	0.000	0.000	0.000
34	A	38	ILE	0	-0.026	-0.014	18.587	0.011	0.011	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.044	0.029	20.484	0.014	0.014	0.000	0.000	0.000	0.000
36	A	40	ASN	0	-0.068	-0.064	22.514	0.009	0.009	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.005	-0.008	19.996	0.005	0.005	0.000	0.000	0.000	0.000
38	A	42	ALA	0	0.059	0.037	18.315	0.015	0.015	0.000	0.000	0.000	0.000
39	A	43	LYS	1	0.874	0.953	19.325	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.891	0.944	21.176	-0.100	-0.100	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.003	0.008	17.204	0.009	0.009	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.030	-0.014	16.182	0.024	0.024	0.000	0.000	0.000	0.000
43	A	47	GLU	-1	-0.827	-0.936	10.788	0.453	0.453	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.050	-0.023	11.937	0.034	0.034	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.026	-0.004	13.783	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	50	VAL	0	0.028	0.020	16.757	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.004	-0.006	18.861	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	52	PRO	0	0.012	0.014	22.238	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.779	-0.910	24.250	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	54	THR	0	-0.089	-0.037	24.698	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	55	PHE	0	0.000	0.008	25.596	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.044	0.035	25.150	0.001	0.001	0.000	0.000	0.000	0.000
53	A	57	PRO	0	-0.093	-0.045	27.741	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	58	TYR	0	0.096	0.026	30.622	0.004	0.004	0.000	0.000	0.000	0.000
55	A	59	TYR	0	0.077	0.030	29.660	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.004	0.014	31.475	0.001	0.001	0.000	0.000	0.000	0.000
57	A	61	TYR	0	0.015	-0.051	33.398	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	62	PHE	0	0.035	0.022	36.035	0.000	0.000	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.053	-0.050	36.344	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.065	-0.036	37.831	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.009	-0.002	39.614	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.810	-0.882	42.611	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.031	0.001	43.987	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	68	PRO	0	0.053	0.011	43.600	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	VAL	0	-0.046	-0.019	45.043	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	70	LEU	0	-0.061	-0.038	47.074	0.000	0.000	0.000	0.000	0.000	0.000
67	A	71	MET	0	0.065	0.071	39.197	0.000	0.000	0.000	0.000	0.000	0.000
68	A	72	GLY	0	-0.004	0.018	42.103	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.961	0.972	42.434	0.010	0.010	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.022	-0.022	40.088	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	HIS	0	-0.015	-0.002	36.027	0.001	0.001	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.016	-0.021	37.718	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.907	0.978	38.285	0.010	0.010	0.000	0.000	0.000	0.000
74	A	78	LEU	0	0.029	0.020	32.181	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	TYR	0	0.047	0.032	33.283	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.064	-0.029	34.108	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.844	-0.910	33.332	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	82	ALA	0	-0.008	0.018	30.037	0.001	0.001	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.020	-0.016	24.334	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.021	-0.017	26.124	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	VAL	0	0.035	0.014	22.386	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	86	PRO	0	-0.034	0.030	20.507	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	87	GLY	0	0.063	-0.007	22.435	0.004	0.004	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.992	0.977	23.730	0.035	0.035	0.000	0.000	0.000	0.000
85	A	89	VAL	0	0.035	0.024	22.889	0.002	0.002	0.000	0.000	0.000	0.000
86	A	90	THR	0	0.060	0.035	19.147	0.002	0.002	0.000	0.000	0.000	0.000
87	A	91	GLN	0	-0.029	-0.010	19.567	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	92	ALA	0	0.007	0.014	20.808	0.004	0.004	0.000	0.000	0.000	0.000
89	A	93	ILE	0	0.005	0.003	17.565	0.011	0.011	0.000	0.000	0.000	0.000
90	A	94	ALA	0	0.020	0.019	16.258	0.014	0.014	0.000	0.000	0.000	0.000
91	A	95	GLN	0	-0.019	-0.011	16.566	0.005	0.005	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.015	0.015	18.158	0.012	0.012	0.000	0.000	0.000	0.000
93	A	97	ALA	0	-0.006	-0.006	13.948	0.015	0.015	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.983	0.993	13.416	0.074	0.074	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.134	-0.059	14.306	0.010	0.010	0.000	0.000	0.000	0.000
96	A	100	HIS	0	-0.036	-0.031	16.136	0.012	0.012	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.005	0.027	11.891	0.024	0.024	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.064	-0.024	11.583	0.046	0.046	0.000	0.000	0.000	0.000
99	A	103	VAL	0	-0.028	-0.007	8.794	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	104	VAL	0	-0.029	-0.017	12.007	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	105	VAL	0	0.005	-0.003	14.199	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	106	LEU	0	0.012	-0.009	16.588	0.003	0.003	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.031	0.037	19.712	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	108	VAL	0	-0.028	-0.024	22.155	0.006	0.006	0.000	0.000	0.000	0.000
105	A	109	ASN	0	0.068	0.034	24.508	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	110	GLU	-1	-0.711	-0.854	23.677	-0.092	-0.092	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.808	0.895	26.437	0.040	0.040	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.904	-0.977	26.217	-0.102	-0.102	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.918	-0.946	29.369	-0.063	-0.063	0.000	0.000	0.000	0.000
110	A	114	GLY	0	-0.028	-0.021	32.843	0.002	0.002	0.000	0.000	0.000	0.000
111	A	115	SER	0	-0.014	-0.008	31.361	0.003	0.003	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.019	-0.017	30.076	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	TYR	0	-0.023	-0.007	25.792	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	118	ASN	0	-0.019	0.018	24.336	0.002	0.002	0.000	0.000	0.000	0.000
115	A	119	THR	0	0.015	-0.026	20.472	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.045	-0.026	17.964	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.008	-0.016	16.484	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	122	ILE	0	-0.001	-0.004	11.085	0.032	0.032	0.000	0.000	0.000	0.000
119	A	123	PHE	0	-0.008	-0.010	12.527	-0.067	-0.067	0.000	0.000	0.000	0.000
120	A	124	ASP	-1	-0.732	-0.861	6.165	0.385	0.385	0.000	0.000	0.000	0.000
121	A	125	ALA	0	0.019	0.015	8.181	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.867	-0.943	9.018	-0.293	-0.293	0.000	0.000	0.000	0.000
123	A	127	GLY	0	-0.051	-0.040	10.700	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.036	-0.005	9.794	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	129	LEU	0	-0.046	-0.001	11.530	0.044	0.044	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.024	-0.001	7.767	-0.060	-0.060	0.000	0.000	0.000	0.000
127	A	131	LEU	0	-0.042	-0.033	10.329	-0.086	-0.086	0.000	0.000	0.000	0.000
128	A	132	LYS	1	0.911	0.962	12.632	0.170	0.170	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.768	0.861	16.359	0.056	0.056	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.827	0.920	18.458	0.107	0.107	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.827	0.926	22.124	0.016	0.016	0.000	0.000	0.000	0.000
132	A	136	ILE	0	0.004	0.001	21.764	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.048	-0.038	25.358	0.000	0.000	0.000	0.000	0.000	0.000
134	A	138	PRO	0	0.028	0.026	28.589	0.005	0.005	0.000	0.000	0.000	0.000
135	A	139	THR	0	-0.058	-0.033	30.231	0.000	0.000	0.000	0.000	0.000	0.000
136	A	140	TYR	0	-0.012	-0.018	32.725	0.001	0.001	0.000	0.000	0.000	0.000
137	A	141	HIS	0	0.101	0.043	35.064	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.700	-0.840	30.590	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.887	0.941	33.803	0.025	0.025	0.000	0.000	0.000	0.000
140	A	144	MET	0	-0.052	-0.007	35.159	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	145	VAL	0	-0.041	-0.022	32.833	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	TRP	0	-0.049	-0.028	29.389	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.031	0.024	30.447	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	GLN	0	-0.102	-0.063	28.173	0.003	0.003	0.000	0.000	0.000	0.000
145	A	149	GLY	0	0.026	0.016	23.883	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.886	-0.935	22.190	-0.119	-0.119	0.000	0.000	0.000	0.000
147	A	151	GLY	0	-0.008	-0.026	22.024	0.003	0.003	0.000	0.000	0.000	0.000
148	A	152	ALA	0	-0.018	-0.014	18.940	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.000	-0.003	17.309	-0.028	-0.028	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.062	-0.023	16.451	0.006	0.006	0.000	0.000	0.000	0.000
151	A	155	ARG	1	0.900	0.964	10.395	0.467	0.467	0.000	0.000	0.000	0.000
152	A	156	THR	0	0.008	-0.033	9.464	0.003	0.003	0.000	0.000	0.000	0.000
153	A	157	VAL	0	-0.019	-0.025	6.698	-0.184	-0.184	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.874	-0.891	2.270	-2.645	-2.055	1.647	-0.990	-1.247	0.003
155	A	159	THR	0	-0.012	-0.001	4.134	-0.771	-0.517	0.000	-0.021	-0.234	0.000
156	A	160	THR	0	0.012	-0.015	3.916	0.811	1.257	0.003	-0.124	-0.325	-0.001
157	A	161	VAL	0	0.002	-0.007	4.940	0.083	0.171	-0.001	-0.002	-0.084	0.000
158	A	162	GLY	0	-0.073	-0.051	5.310	-0.175	-0.175	0.000	0.000	0.000	0.000
159	A	163	ARG	1	0.809	0.870	5.502	0.864	0.864	0.000	0.000	0.000	0.000
160	A	164	LEU	0	0.006	0.005	7.579	-0.133	-0.133	0.000	0.000	0.000	0.000
161	A	165	GLY	0	0.083	0.035	10.473	-0.126	-0.126	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.044	-0.005	13.421	0.038	0.038	0.000	0.000	0.000	0.000
163	A	167	LEU	0	-0.023	-0.014	16.504	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	168	ALA	0	0.014	0.007	20.092	0.015	0.015	0.000	0.000	0.000	0.000
165	A	169	CYS	0	0.038	0.011	23.364	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	170	TRP	0	0.041	0.024	25.954	0.001	0.001	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.733	-0.814	22.372	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	172	HIS	1	0.785	0.874	21.029	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	173	TYR	0	-0.030	-0.046	24.591	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	ASN	0	-0.008	0.001	24.735	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	175	PRO	0	0.019	0.006	24.297	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	LEU	0	0.033	0.004	22.060	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.005	-0.005	20.178	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	178	ARG	1	0.870	0.942	19.282	0.005	0.005	0.000	0.000	0.000	0.000
175	A	179	TYR	0	0.045	0.025	19.409	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	180	ALA	0	-0.014	0.008	17.273	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	181	LEU	0	0.005	-0.004	14.251	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	182	MET	0	-0.056	-0.024	14.620	0.000	0.000	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.014	0.008	16.236	0.005	0.005	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.013	0.033	11.176	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	185	HIS	0	-0.040	-0.022	11.059	0.004	0.004	0.000	0.000	0.000	0.000
182	A	186	GLU	-1	-0.726	-0.858	11.114	0.102	0.102	0.000	0.000	0.000	0.000
183	A	187	GLN	0	-0.013	-0.014	7.787	0.247	0.247	0.000	0.000	0.000	0.000
184	A	188	ILE	0	0.018	-0.002	11.082	-0.016	-0.016	0.000	0.000	0.000	0.000
185	A	189	HIS	0	-0.010	-0.014	13.322	-0.014	-0.014	0.000	0.000	0.000	0.000
186	A	190	CYS	0	-0.039	-0.016	14.592	0.017	0.017	0.000	0.000	0.000	0.000
187	A	191	GLY	0	0.001	-0.013	17.457	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	192	GLN	0	-0.020	-0.019	20.718	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	193	PHE	0	0.030	0.007	23.305	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	194	PRO	0	0.045	0.017	27.028	0.004	0.004	0.000	0.000	0.000	0.000
191	A	195	GLY	0	0.017	0.027	29.804	0.003	0.003	0.000	0.000	0.000	0.000
192	A	196	SER	0	0.020	0.024	31.789	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	197	MET	0	-0.059	-0.024	33.743	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	198	VAL	0	-0.020	0.006	36.583	0.001	0.001	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.034	0.013	37.760	0.000	0.000	0.000	0.000	0.000	0.000
196	A	200	GLN	0	0.029	0.000	37.394	0.002	0.002	0.000	0.000	0.000	0.000
197	A	201	ILE	0	0.030	0.025	37.250	0.001	0.001	0.000	0.000	0.000	0.000
198	A	202	PHE	0	-0.001	0.010	31.366	0.000	0.000	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.031	0.011	33.130	0.001	0.001	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.858	-0.932	32.806	0.030	0.030	0.000	0.000	0.000	0.000
201	A	205	GLN	0	-0.042	-0.029	32.964	0.001	0.001	0.000	0.000	0.000	0.000
202	A	206	MET	0	-0.042	0.008	27.655	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	GLU	-1	-0.815	-0.898	28.486	0.055	0.055	0.000	0.000	0.000	0.000
204	A	208	VAL	0	0.006	-0.009	28.768	0.004	0.004	0.000	0.000	0.000	0.000
205	A	209	THR	0	-0.028	-0.014	26.373	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	210	MET	0	-0.036	-0.015	21.756	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.857	0.923	24.096	-0.056	-0.056	0.000	0.000	0.000	0.000
208	A	212	HIS	0	0.005	0.006	25.736	0.008	0.008	0.000	0.000	0.000	0.000
209	A	213	HIS	0	-0.054	-0.023	18.339	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	214	ALA	0	0.000	0.001	20.931	0.001	0.001	0.000	0.000	0.000	0.000
211	A	215	LEU	0	-0.029	-0.007	21.802	0.004	0.004	0.000	0.000	0.000	0.000
212	A	216	GLU	-1	-0.891	-0.944	23.404	0.005	0.005	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.010	-0.019	17.579	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	218	GLY	0	-0.069	-0.032	18.735	0.004	0.004	0.000	0.000	0.000	0.000
215	A	219	CYS	0	-0.076	-0.034	15.734	0.012	0.012	0.000	0.000	0.000	0.000
216	A	220	PHE	0	0.022	-0.001	14.748	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.008	0.018	17.095	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	222	ILE	0	0.013	0.021	15.830	0.004	0.004	0.000	0.000	0.000	0.000
219	A	223	ASN	0	-0.025	-0.027	19.694	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	224	ALA	0	0.028	0.028	22.614	0.004	0.004	0.000	0.000	0.000	0.000
221	A	225	THR	0	-0.033	0.018	24.267	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	226	GLY	0	0.047	0.008	27.812	0.004	0.004	0.000	0.000	0.000	0.000
223	A	227	TRP	0	0.018	-0.007	29.977	0.001	0.001	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.006	-0.005	33.214	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	229	THR	0	0.011	0.013	36.669	0.001	0.001	0.000	0.000	0.000	0.000
226	A	230	ALA	0	0.062	0.010	39.454	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	231	GLU	-1	-0.902	-0.959	42.379	0.015	0.015	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.026	0.008	35.748	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	LYS	1	0.873	0.938	40.013	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	234	LEU	0	0.005	0.006	42.398	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	235	GLN	0	-0.053	-0.032	40.387	0.000	0.000	0.000	0.000	0.000	0.000
232	A	236	ILE	0	-0.069	-0.010	38.182	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	237	THR	0	0.035	0.013	42.592	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.010	-0.012	45.997	0.001	0.001	0.000	0.000	0.000	0.000
235	A	239	ASP	-1	-0.868	-0.934	48.715	0.002	0.002	0.000	0.000	0.000	0.000
236	A	240	GLU	-1	-0.867	-0.943	48.383	0.007	0.007	0.000	0.000	0.000	0.000
237	A	241	LYS	1	0.876	0.951	48.626	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	242	MET	0	0.005	0.006	45.108	0.000	0.000	0.000	0.000	0.000	0.000
239	A	243	HIS	0	-0.009	-0.012	44.214	0.002	0.002	0.000	0.000	0.000	0.000
240	A	244	GLN	0	-0.013	0.013	43.154	0.001	0.001	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.021	0.020	41.914	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	LEU	0	-0.006	-0.003	38.879	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	SER	0	-0.011	-0.031	39.199	0.002	0.002	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.023	0.022	37.224	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	249	GLY	0	0.022	0.013	34.464	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	250	CYS	0	-0.078	-0.023	31.484	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	251	TYR	0	0.029	-0.033	26.558	0.003	0.003	0.000	0.000	0.000	0.000
248	A	252	THR	0	-0.008	-0.004	24.776	0.001	0.001	0.000	0.000	0.000	0.000
249	A	253	ALA	0	-0.004	-0.001	24.464	0.001	0.001	0.000	0.000	0.000	0.000
250	A	254	ILE	0	0.013	0.003	19.341	0.006	0.006	0.000	0.000	0.000	0.000
251	A	255	ILE	0	-0.014	0.000	21.142	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	256	SER	0	0.038	0.011	20.293	0.014	0.014	0.000	0.000	0.000	0.000
253	A	257	PRO	0	0.048	0.017	18.182	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	258	GLU	-1	-0.973	-0.995	20.872	0.096	0.096	0.000	0.000	0.000	0.000
255	A	259	GLY	0	0.028	0.017	23.840	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	260	LYS	1	0.907	0.970	25.117	-0.111	-0.111	0.000	0.000	0.000	0.000
257	A	261	HIS	0	0.013	0.058	24.486	0.009	0.009	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.032	-0.030	20.095	0.001	0.001	0.000	0.000	0.000	0.000
259	A	263	CYS	0	-0.033	-0.017	24.032	0.007	0.007	0.000	0.000	0.000	0.000
260	A	264	GLU	-1	-0.923	-0.948	26.091	0.066	0.066	0.000	0.000	0.000	0.000
261	A	265	PRO	0	-0.031	-0.007	27.776	0.004	0.004	0.000	0.000	0.000	0.000
262	A	266	ILE	0	-0.002	-0.005	27.651	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	267	ALA	0	0.032	0.006	30.182	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	268	GLU	-1	-0.969	-0.988	32.999	0.030	0.030	0.000	0.000	0.000	0.000
265	A	269	GLY	0	-0.023	-0.001	34.088	0.003	0.003	0.000	0.000	0.000	0.000
266	A	270	GLU	-1	-0.787	-0.911	30.858	0.034	0.034	0.000	0.000	0.000	0.000
267	A	271	GLY	0	0.009	0.005	28.872	0.001	0.001	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.059	-0.026	22.754	0.000	0.000	0.000	0.000	0.000	0.000
269	A	273	ALA	0	0.051	0.032	23.864	0.000	0.000	0.000	0.000	0.000	0.000
270	A	274	ILE	0	-0.001	-0.012	20.156	0.009	0.009	0.000	0.000	0.000	0.000
271	A	275	ALA	0	-0.009	-0.006	19.899	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	276	ASP	-1	-0.798	-0.862	17.406	0.253	0.253	0.000	0.000	0.000	0.000
273	A	277	LEU	0	-0.037	-0.024	13.941	-0.025	-0.025	0.000	0.000	0.000	0.000
274	A	278	ASP	-1	-0.798	-0.915	14.492	0.350	0.350	0.000	0.000	0.000	0.000
275	A	279	PHE	0	0.014	-0.003	8.711	-0.036	-0.036	0.000	0.000	0.000	0.000
276	A	280	SER	0	-0.045	-0.012	13.653	-0.041	-0.041	0.000	0.000	0.000	0.000
277	A	281	LEU	0	-0.007	-0.017	15.584	-0.037	-0.037	0.000	0.000	0.000	0.000
278	A	282	ILE	0	0.010	0.016	12.872	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	283	ALA	0	-0.048	-0.026	14.704	-0.032	-0.032	0.000	0.000	0.000	0.000
280	A	284	LYS	1	0.911	0.942	16.687	-0.223	-0.223	0.000	0.000	0.000	0.000
281	A	285	ARG	1	0.912	0.987	19.645	-0.098	-0.098	0.000	0.000	0.000	0.000
282	A	286	LYS	1	0.932	0.951	16.367	-0.084	-0.084	0.000	0.000	0.000	0.000
283	A	287	ARG	1	0.939	0.970	16.154	-0.172	-0.172	0.000	0.000	0.000	0.000
284	A	288	MET	0	-0.009	0.020	21.831	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	289	MET	0	-0.077	-0.018	23.676	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	290	ASP	-1	-0.849	-0.929	24.906	0.043	0.043	0.000	0.000	0.000	0.000
287	A	291	SER	0	-0.095	-0.038	26.357	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ILE)