FMO DATABASE

FMODB ID: 6N4LZ

Calculation Name: 3WZ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WZ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U4Q9

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2762174.362398
FMO2-HF: Nuclear repulsion	2674925.50993
FMO2-HF: Total energy	-87248.852468
FMO2-MP2: Total energy	-87503.347289

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:6:PRO)

Summations of interaction energy for fragment #1(A:6:PRO)

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.
-4.634	1.818	1.448	-3.046	-4.853	-0.009

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.003

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	8	ASN	0	-0.034	-0.010	3.614	-0.524	2.193	-0.015	-1.303	-1.399	0.001
4	A	9	LEU	0	0.005	-0.003	6.168	-0.460	-0.460	0.000	0.000	0.000	0.000
5	A	10	VAL	0	-0.041	-0.003	9.421	0.076	0.076	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.022	-0.004	12.378	-0.084	-0.084	0.000	0.000	0.000	0.000
7	A	12	PRO	0	0.017	0.026	14.887	0.017	0.017	0.000	0.000	0.000	0.000
8	A	13	GLU	-1	-0.855	-0.909	17.048	0.171	0.171	0.000	0.000	0.000	0.000
9	A	14	VAL	0	0.002	0.006	18.868	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.909	-0.956	21.425	0.049	0.049	0.000	0.000	0.000	0.000
11	A	16	ASN	0	-0.044	-0.032	23.809	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.003	0.017	20.820	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	18	ILE	0	0.018	0.006	22.897	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	19	PHE	0	0.008	-0.003	15.206	0.004	0.004	0.000	0.000	0.000	0.000
15	A	20	ILE	0	0.021	0.005	20.965	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.772	-0.863	16.417	-0.120	-0.120	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.036	0.009	19.363	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	23	TYR	0	-0.034	-0.031	12.516	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.050	-0.016	17.095	0.001	0.001	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.051	0.017	19.057	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	26	VAL	0	0.023	0.001	21.648	0.010	0.010	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.087	0.041	25.235	0.003	0.003	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.042	-0.021	22.845	0.006	0.006	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.001	0.019	25.321	0.006	0.006	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.043	0.016	23.499	0.006	0.006	0.000	0.000	0.000	0.000
26	A	31	HIS	0	-0.013	-0.014	20.564	0.005	0.005	0.000	0.000	0.000	0.000
27	A	32	ILE	0	0.027	0.014	23.404	0.011	0.011	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.011	0.009	26.559	0.007	0.007	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.009	0.006	22.717	0.007	0.007	0.000	0.000	0.000	0.000
30	A	35	ASN	0	-0.025	-0.039	22.670	0.018	0.018	0.000	0.000	0.000	0.000
31	A	36	PHE	0	-0.023	-0.002	25.733	0.007	0.007	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.021	0.002	27.021	0.004	0.004	0.000	0.000	0.000	0.000
33	A	38	ALA	0	0.010	0.010	24.702	0.005	0.005	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.845	0.920	26.798	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.859	-0.934	29.689	0.016	0.016	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.085	-0.035	28.719	0.000	0.000	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.942	-0.964	30.919	0.052	0.052	0.000	0.000	0.000	0.000
38	A	43	MET	0	-0.066	-0.019	25.474	0.006	0.006	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.829	-0.893	25.207	0.082	0.082	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.058	-0.037	18.709	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	46	ILE	0	-0.003	-0.005	19.048	0.012	0.012	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.016	-0.003	16.177	0.031	0.031	0.000	0.000	0.000	0.000
43	A	48	TYR	0	-0.061	-0.032	12.101	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	49	VAL	0	-0.022	0.003	8.283	0.068	0.068	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.884	-0.933	7.752	1.290	1.290	0.000	0.000	0.000	0.000
46	A	51	SER	0	0.010	-0.031	3.806	-0.007	0.594	0.000	-0.363	-0.238	0.001
47	A	52	LEU	0	0.006	0.001	4.557	-0.223	-0.063	-0.001	-0.008	-0.150	0.000
48	A	53	PHE	0	-0.040	-0.020	2.691	-0.991	-0.225	0.586	-0.299	-1.054	0.000
49	A	54	ILE	0	-0.030	-0.003	7.191	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	55	PRO	0	-0.011	0.002	9.783	0.068	0.068	0.000	0.000	0.000	0.000
51	A	56	PRO	0	0.010	0.002	12.725	0.018	0.018	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.008	-0.015	14.351	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.043	-0.017	16.306	0.030	0.030	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.003	0.014	19.026	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.019	-0.006	21.451	0.014	0.014	0.000	0.000	0.000	0.000
56	A	61	LEU	0	0.020	0.011	23.071	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.836	-0.911	26.330	0.064	0.064	0.000	0.000	0.000	0.000
58	A	63	GLY	0	-0.022	-0.010	28.932	0.003	0.003	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.861	0.919	24.832	-0.069	-0.069	0.000	0.000	0.000	0.000
60	A	65	PRO	0	-0.012	-0.003	20.795	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.005	-0.008	19.588	0.009	0.009	0.000	0.000	0.000	0.000
62	A	67	PRO	0	0.036	0.028	14.347	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	68	PRO	0	0.051	0.003	13.778	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.012	0.001	10.634	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.799	0.871	14.152	0.009	0.009	0.000	0.000	0.000	0.000
66	A	71	PHE	0	0.016	0.001	12.485	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	72	TYR	0	0.028	0.015	18.154	0.021	0.021	0.000	0.000	0.000	0.000
68	A	73	GLY	0	0.040	0.009	21.772	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.858	0.922	23.519	-0.057	-0.057	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.015	-0.002	27.019	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.051	0.028	25.575	0.008	0.008	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.020	0.007	24.717	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	78	ILE	0	0.018	-0.002	18.256	0.012	0.012	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.017	-0.006	21.199	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	80	ALA	0	-0.030	-0.003	15.963	0.016	0.016	0.000	0.000	0.000	0.000
76	A	81	ILE	0	-0.011	-0.003	17.701	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.004	-0.013	15.054	0.006	0.006	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.772	-0.872	16.743	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.037	-0.012	12.641	0.001	0.001	0.000	0.000	0.000	0.000
80	A	85	PHE	0	0.002	0.005	15.532	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.011	0.006	9.488	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.061	0.026	9.357	0.003	0.003	0.000	0.000	0.000	0.000
83	A	88	PRO	0	0.074	0.022	10.357	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	89	THR	0	-0.003	-0.013	6.922	0.011	0.011	0.000	0.000	0.000	0.000
85	A	90	LEU	0	0.042	0.034	4.682	-0.271	-0.201	-0.001	-0.007	-0.062	0.000
86	A	91	VAL	0	0.021	0.016	6.940	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	92	ASN	0	-0.039	-0.036	8.971	0.068	0.068	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.849	-0.916	2.830	-5.293	-3.401	0.881	-1.056	-1.718	-0.011
89	A	94	ILE	0	0.008	0.004	5.469	0.119	0.119	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.018	0.001	7.513	0.152	0.152	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.791	0.902	4.403	1.636	1.730	-0.001	-0.003	-0.089	0.000
92	A	97	GLU	-1	-0.820	-0.915	4.922	-0.487	-0.335	-0.001	-0.007	-0.143	0.000
93	A	98	ILE	0	-0.003	0.001	8.225	0.129	0.129	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.027	0.006	11.650	0.053	0.053	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.086	-0.043	8.192	0.021	0.021	0.000	0.000	0.000	0.000
96	A	101	TYR	0	-0.024	-0.038	11.771	0.030	0.030	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.009	-0.005	13.362	0.009	0.009	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.890	0.945	12.845	0.139	0.139	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.806	0.915	13.800	-0.233	-0.233	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.041	-0.014	16.881	0.008	0.008	0.000	0.000	0.000	0.000
101	A	106	ASN	0	-0.084	-0.038	19.406	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	107	ALA	0	-0.012	0.003	19.720	0.001	0.001	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.880	-0.936	21.682	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.823	0.911	23.994	0.012	0.012	0.000	0.000	0.000	0.000
105	A	110	VAL	0	-0.007	0.005	18.378	0.005	0.005	0.000	0.000	0.000	0.000
106	A	111	ILE	0	0.000	-0.006	21.494	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.017	-0.028	19.173	0.002	0.002	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.049	-0.017	21.837	0.005	0.005	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.031	0.002	22.921	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.021	0.016	24.541	0.009	0.009	0.000	0.000	0.000	0.000
111	A	116	MET	0	-0.041	-0.027	26.606	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	117	GLY	0	-0.006	-0.007	29.047	0.006	0.006	0.000	0.000	0.000	0.000
113	A	118	ILE	0	-0.046	-0.024	30.669	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	119	GLY	0	-0.013	-0.001	34.074	0.000	0.000	0.000	0.000	0.000	0.000
115	A	120	PHE	0	-0.064	-0.038	35.247	0.002	0.002	0.000	0.000	0.000	0.000
116	A	121	PHE	0	-0.008	-0.001	37.833	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.827	0.901	38.456	0.039	0.039	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.894	-0.949	41.187	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	124	THR	0	-0.048	-0.031	41.029	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	PHE	0	-0.020	0.000	35.969	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.851	-0.914	36.898	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.016	-0.022	31.355	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	TRP	0	-0.090	-0.049	31.371	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.054	0.023	29.511	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.076	-0.033	25.761	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	GLY	0	0.074	0.031	26.828	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	GLY	0	-0.029	-0.025	24.343	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.053	-0.046	25.066	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.830	-0.919	28.196	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.886	-0.931	30.701	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	136	GLU	-1	-0.780	-0.843	26.860	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	137	ASN	0	0.003	-0.020	30.177	0.000	0.000	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.897	0.939	32.131	0.043	0.043	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.774	-0.863	30.714	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.004	0.020	29.089	0.003	0.003	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.918	-0.968	33.607	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	142	SER	0	-0.111	-0.065	36.559	0.003	0.003	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.019	-0.008	33.704	0.003	0.003	0.000	0.000	0.000	0.000
139	A	144	GLY	0	-0.035	-0.015	37.672	0.001	0.001	0.000	0.000	0.000	0.000
140	A	145	VAL	0	-0.042	-0.009	32.492	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	146	LYS	1	0.848	0.908	35.893	0.035	0.035	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.012	0.006	31.813	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.007	-0.003	28.345	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	LYS	1	0.877	0.947	31.474	0.050	0.050	0.000	0.000	0.000	0.000
145	A	150	TYR	0	0.006	-0.005	31.172	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	151	GLY	0	0.035	0.020	29.312	0.004	0.004	0.000	0.000	0.000	0.000
147	A	152	SER	0	-0.042	-0.016	24.292	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	153	ILE	0	0.045	0.021	21.449	0.006	0.006	0.000	0.000	0.000	0.000
149	A	154	THR	0	-0.012	-0.005	19.770	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	155	GLY	0	0.030	0.014	16.310	0.010	0.010	0.000	0.000	0.000	0.000
151	A	156	MET	0	0.015	0.008	11.043	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	157	SER	0	0.014	0.002	15.416	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.025	0.021	18.794	0.009	0.009	0.000	0.000	0.000	0.000
154	A	159	LYS	1	0.795	0.909	12.022	0.432	0.432	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.049	0.009	13.558	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.016	0.030	16.393	0.012	0.012	0.000	0.000	0.000	0.000
157	A	162	TRP	0	0.013	0.001	17.009	0.015	0.015	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.847	-0.935	13.461	-0.320	-0.320	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.008	0.003	16.462	0.010	0.010	0.000	0.000	0.000	0.000
160	A	165	SER	0	-0.001	0.010	18.103	0.015	0.015	0.000	0.000	0.000	0.000
161	A	166	ARG	1	0.852	0.913	15.367	0.233	0.233	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.100	-0.043	17.066	0.004	0.004	0.000	0.000	0.000	0.000
163	A	168	GLY	0	-0.012	-0.002	19.186	0.015	0.015	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.037	-0.008	18.163	0.010	0.010	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.806	0.884	22.352	0.027	0.027	0.000	0.000	0.000	0.000
166	A	171	SER	0	0.005	0.003	20.666	0.004	0.004	0.000	0.000	0.000	0.000
167	A	172	TYR	0	-0.003	-0.051	23.239	0.003	0.003	0.000	0.000	0.000	0.000
168	A	173	VAL	0	-0.032	-0.001	22.269	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	174	LEU	0	0.018	0.013	24.869	0.004	0.004	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.046	-0.029	25.981	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	176	GLY	0	0.046	0.024	28.533	0.005	0.005	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.797	-0.872	30.485	-0.048	-0.048	0.000	0.000	0.000	0.000
173	A	178	THR	0	-0.028	-0.042	29.575	0.003	0.003	0.000	0.000	0.000	0.000
174	A	179	PHE	0	0.042	0.022	32.958	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.015	-0.015	29.925	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.967	-0.972	29.165	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	182	ARG	1	0.883	0.933	30.623	0.038	0.038	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.028	-0.007	28.840	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.761	-0.858	29.822	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	185	PRO	0	0.035	0.011	31.400	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.953	0.977	32.515	0.021	0.021	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.043	0.031	31.749	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	ALA	0	-0.026	-0.014	29.606	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.013	0.001	30.820	0.002	0.002	0.000	0.000	0.000	0.000
185	A	190	ASN	0	0.018	0.007	33.909	0.004	0.004	0.000	0.000	0.000	0.000
186	A	191	VAL	0	-0.003	0.004	27.809	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	VAL	0	-0.011	-0.006	29.795	0.001	0.001	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.850	-0.909	31.654	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	194	VAL	0	-0.024	-0.017	32.194	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.028	0.007	26.927	0.001	0.001	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.009	-0.002	31.030	0.005	0.005	0.000	0.000	0.000	0.000
192	A	197	LYS	1	0.834	0.901	33.727	0.017	0.017	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.056	-0.012	28.118	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.023	-0.015	27.611	0.001	0.001	0.000	0.000	0.000	0.000
195	A	200	GLY	0	-0.017	0.022	32.148	0.004	0.004	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.044	-0.014	30.162	0.004	0.004	0.000	0.000	0.000	0.000
197	A	202	ASN	0	-0.048	-0.037	34.888	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	203	VAL	0	0.019	0.003	32.460	0.002	0.002	0.000	0.000	0.000	0.000
199	A	204	SER	0	0.007	0.012	35.843	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	205	VAL	0	0.071	0.012	34.543	0.001	0.001	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.912	-0.954	36.884	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	207	PRO	0	-0.027	-0.027	36.594	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	208	LEU	0	-0.005	0.016	32.107	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	LEU	0	-0.015	-0.016	35.636	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	210	LYS	1	0.904	0.958	38.393	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.944	-0.968	35.881	0.006	0.006	0.000	0.000	0.000	0.000
207	A	212	ALA	0	-0.018	-0.005	35.444	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	213	GLU	-1	-0.935	-0.968	35.429	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	214	MET	0	0.038	0.016	34.493	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	215	ILE	0	-0.004	-0.009	30.344	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	216	GLU	-1	-0.887	-0.941	31.349	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	217	GLU	-1	-0.940	-0.964	32.254	-0.017	-0.017	0.000	0.000	0.000	0.000
213	A	218	GLN	0	-0.077	-0.043	29.119	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.031	-0.021	25.897	0.000	0.000	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.909	0.953	27.555	0.019	0.019	0.000	0.000	0.000	0.000
216	A	221	ARG	1	0.954	0.985	25.386	0.006	0.006	0.000	0.000	0.000	0.000
217	A	222	MET	0	0.010	0.010	20.436	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	223	HIS	0	0.056	0.024	23.460	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	224	GLU	-1	-0.844	-0.915	25.146	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	225	GLN	0	-0.047	-0.044	21.164	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	226	MET	0	-0.057	-0.004	20.196	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	227	GLU	-1	-0.839	-0.918	21.180	-0.106	-0.106	0.000	0.000	0.000	0.000
223	A	228	GLU	-1	-0.884	-0.937	22.788	-0.081	-0.081	0.000	0.000	0.000	0.000
224	A	229	ALA	0	-0.034	-0.020	17.629	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	230	ARG	1	0.777	0.881	18.815	0.097	0.097	0.000	0.000	0.000	0.000
226	A	231	ARG	1	0.811	0.929	19.963	0.081	0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)