FMO DATABASE

FMODB ID: Z6ZRN

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	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2770232.529289
FMO2-HF: Nuclear repulsion	2682983.370562
FMO2-HF: Total energy	-87249.158726
FMO2-MP2: Total energy	-87503.840892

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.
-4.282	1.015	3.222	-3.079	-5.439	-0.016

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 : -0.009 / q_NPA : -0.001

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	-0.045	-0.017	3.606	0.067	2.241	-0.004	-1.030	-1.140	0.000
4	A	9	LEU	0	0.022	0.004	6.367	-0.433	-0.433	0.000	0.000	0.000	0.000
5	A	10	VAL	0	-0.049	-0.004	9.378	0.073	0.073	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.011	0.007	12.316	-0.079	-0.079	0.000	0.000	0.000	0.000
7	A	12	PRO	0	0.024	0.022	14.733	0.017	0.017	0.000	0.000	0.000	0.000
8	A	13	GLU	-1	-0.855	-0.916	16.963	0.132	0.132	0.000	0.000	0.000	0.000
9	A	14	VAL	0	-0.011	0.002	18.887	0.000	0.000	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.882	-0.938	21.656	0.024	0.024	0.000	0.000	0.000	0.000
11	A	16	ASN	0	-0.043	-0.025	23.808	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.003	0.008	20.927	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	18	ILE	0	0.007	0.009	23.010	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	19	PHE	0	0.013	-0.004	15.257	0.000	0.000	0.000	0.000	0.000	0.000
15	A	20	ILE	0	0.023	0.013	21.062	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.780	-0.855	16.303	-0.189	-0.189	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.051	0.021	19.126	0.003	0.003	0.000	0.000	0.000	0.000
18	A	23	TYR	0	-0.010	-0.017	12.433	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.042	-0.017	16.882	0.008	0.008	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.039	0.004	18.773	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	26	VAL	0	-0.001	-0.010	21.462	0.014	0.014	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.096	0.046	25.054	0.002	0.002	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.051	-0.026	22.692	0.008	0.008	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.006	0.016	25.160	0.004	0.004	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.056	0.026	23.004	0.007	0.007	0.000	0.000	0.000	0.000
26	A	31	HIS	0	-0.038	-0.028	20.465	0.007	0.007	0.000	0.000	0.000	0.000
27	A	32	ILE	0	0.024	0.008	23.015	0.012	0.012	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.017	0.010	26.240	0.009	0.009	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.016	0.009	22.350	0.008	0.008	0.000	0.000	0.000	0.000
30	A	35	ASN	0	-0.019	-0.031	22.409	0.019	0.019	0.000	0.000	0.000	0.000
31	A	36	PHE	0	-0.029	-0.007	25.503	0.009	0.009	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.015	0.001	26.745	0.006	0.006	0.000	0.000	0.000	0.000
33	A	38	ALA	0	0.018	0.003	24.601	0.006	0.006	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.824	0.914	26.712	0.011	0.011	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.838	-0.925	29.738	0.001	0.001	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.071	-0.027	28.669	0.001	0.001	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.921	-0.965	30.264	0.038	0.038	0.000	0.000	0.000	0.000
38	A	43	MET	0	-0.073	-0.001	25.330	0.006	0.006	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.819	-0.893	25.173	0.062	0.062	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.047	-0.040	19.066	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	46	ILE	0	0.000	0.005	19.104	0.020	0.020	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.025	0.003	16.389	0.030	0.030	0.000	0.000	0.000	0.000
43	A	48	TYR	0	-0.084	-0.041	12.224	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	49	VAL	0	-0.006	0.008	8.440	0.039	0.039	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.855	-0.922	7.539	1.374	1.374	0.000	0.000	0.000	0.000
46	A	51	SER	0	0.017	-0.027	3.907	-0.144	0.377	0.000	-0.293	-0.228	0.001
47	A	52	LEU	0	-0.012	0.000	4.416	-0.209	-0.032	-0.001	-0.011	-0.165	0.000
48	A	53	PHE	0	-0.041	-0.019	2.507	-0.946	-0.340	1.099	-0.398	-1.307	-0.001
49	A	54	ILE	0	-0.015	0.008	6.986	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	55	PRO	0	-0.016	-0.002	9.659	0.088	0.088	0.000	0.000	0.000	0.000
51	A	56	PRO	0	0.003	0.001	12.568	0.012	0.012	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.005	-0.006	14.173	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.048	-0.034	16.527	0.033	0.033	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.014	0.010	19.114	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.011	0.003	21.821	0.010	0.010	0.000	0.000	0.000	0.000
56	A	61	LEU	0	0.018	0.011	23.046	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.800	-0.881	26.509	0.049	0.049	0.000	0.000	0.000	0.000
58	A	63	GLY	0	-0.012	-0.001	28.953	0.003	0.003	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.822	0.884	25.023	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	65	PRO	0	-0.015	-0.002	21.256	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.010	-0.011	19.650	0.009	0.009	0.000	0.000	0.000	0.000
62	A	67	PRO	0	0.066	0.036	14.478	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	68	PRO	0	0.026	0.005	14.002	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.007	-0.007	10.491	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.786	0.850	14.269	0.044	0.044	0.000	0.000	0.000	0.000
66	A	71	PHE	0	0.012	0.002	12.422	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	72	TYR	0	0.038	0.030	18.013	0.024	0.024	0.000	0.000	0.000	0.000
68	A	73	GLY	0	0.054	-0.001	21.517	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.823	0.914	23.694	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.011	-0.005	27.151	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.022	0.009	25.362	0.008	0.008	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.012	0.012	24.433	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	78	ILE	0	0.005	-0.006	18.376	0.010	0.010	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.006	-0.009	21.140	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	80	ALA	0	-0.029	-0.008	15.725	0.014	0.014	0.000	0.000	0.000	0.000
76	A	81	ILE	0	-0.018	-0.013	17.360	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.006	-0.006	14.819	0.001	0.001	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.768	-0.859	16.596	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.042	-0.025	12.899	0.007	0.007	0.000	0.000	0.000	0.000
80	A	85	PHE	0	0.017	0.011	15.155	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.008	0.002	9.515	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.041	0.023	8.986	0.002	0.002	0.000	0.000	0.000	0.000
83	A	88	PRO	0	0.069	0.019	9.959	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	89	THR	0	0.008	0.000	6.694	0.005	0.005	0.000	0.000	0.000	0.000
85	A	90	LEU	0	0.026	0.027	4.474	-0.355	-0.265	-0.001	-0.010	-0.079	0.000
86	A	91	VAL	0	0.010	0.008	6.588	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	92	ASN	0	-0.014	-0.022	8.569	0.076	0.076	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.825	-0.898	2.630	-5.775	-4.365	2.132	-1.319	-2.224	-0.016
89	A	94	ILE	0	0.015	0.005	5.311	0.114	0.161	-0.001	-0.002	-0.043	0.000
90	A	95	ALA	0	0.031	0.007	7.460	0.181	0.181	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.754	0.876	4.279	2.117	2.226	-0.001	-0.006	-0.101	0.000
92	A	97	GLU	-1	-0.809	-0.905	4.690	-0.776	-0.613	-0.001	-0.010	-0.152	0.000
93	A	98	ILE	0	-0.002	0.008	8.167	0.172	0.172	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.028	0.009	11.637	0.072	0.072	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.086	-0.063	7.918	0.063	0.063	0.000	0.000	0.000	0.000
96	A	101	TYR	0	-0.030	-0.039	11.607	0.043	0.043	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.004	-0.007	13.253	0.018	0.018	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.876	0.945	12.539	0.233	0.233	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.816	0.919	14.005	-0.179	-0.179	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.032	-0.017	16.982	0.009	0.009	0.000	0.000	0.000	0.000
101	A	106	ASN	0	-0.072	-0.032	19.309	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	107	ALA	0	-0.018	-0.005	19.709	0.004	0.004	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.895	-0.938	21.641	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.833	0.913	24.040	0.039	0.039	0.000	0.000	0.000	0.000
105	A	110	VAL	0	-0.007	0.000	18.334	0.002	0.002	0.000	0.000	0.000	0.000
106	A	111	ILE	0	-0.011	-0.012	21.438	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.020	-0.031	18.919	0.001	0.001	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.037	-0.012	21.564	0.010	0.010	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.021	0.002	22.719	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.028	0.015	24.350	0.012	0.012	0.000	0.000	0.000	0.000
111	A	116	MET	0	-0.047	-0.028	26.387	-0.010	-0.010	0.000	0.000	0.000	0.000
112	A	117	GLY	0	0.014	-0.008	28.882	0.007	0.007	0.000	0.000	0.000	0.000
113	A	118	ILE	0	-0.030	-0.009	30.563	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	119	GLY	0	-0.015	0.005	33.692	0.001	0.001	0.000	0.000	0.000	0.000
115	A	120	PHE	0	-0.074	-0.042	34.840	0.004	0.004	0.000	0.000	0.000	0.000
116	A	121	PHE	0	0.001	0.000	37.522	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.839	0.897	38.182	0.054	0.054	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.885	-0.941	40.793	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	124	THR	0	-0.066	-0.045	40.531	0.003	0.003	0.000	0.000	0.000	0.000
120	A	125	PHE	0	-0.003	0.014	35.602	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.867	-0.920	36.683	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.019	-0.017	31.138	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	TRP	0	-0.070	-0.037	31.307	0.003	0.003	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.041	0.006	28.893	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.067	-0.024	25.318	0.001	0.001	0.000	0.000	0.000	0.000
126	A	131	GLY	0	0.062	0.025	26.500	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	132	GLY	0	-0.023	-0.024	23.970	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.042	-0.049	24.642	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.826	-0.924	27.958	-0.069	-0.069	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.890	-0.920	30.634	-0.050	-0.050	0.000	0.000	0.000	0.000
131	A	136	GLU	-1	-0.780	-0.843	26.507	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	137	ASN	0	-0.006	-0.025	29.754	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.921	0.951	31.753	0.062	0.062	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.761	-0.844	30.370	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.012	0.019	28.655	0.004	0.004	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.865	-0.932	33.205	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	142	SER	0	-0.123	-0.067	36.304	0.004	0.004	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.015	-0.006	33.341	0.003	0.003	0.000	0.000	0.000	0.000
139	A	144	GLY	0	-0.025	-0.006	37.184	0.001	0.001	0.000	0.000	0.000	0.000
140	A	145	VAL	0	-0.046	-0.017	31.886	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	146	LYS	1	0.849	0.908	35.147	0.050	0.050	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.005	0.001	31.158	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.010	-0.008	28.031	0.003	0.003	0.000	0.000	0.000	0.000
144	A	149	LYS	1	0.824	0.904	30.649	0.065	0.065	0.000	0.000	0.000	0.000
145	A	150	TYR	0	-0.008	-0.005	31.073	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	151	GLY	0	0.031	0.017	29.192	0.005	0.005	0.000	0.000	0.000	0.000
147	A	152	SER	0	-0.042	-0.018	24.402	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	153	ILE	0	0.034	0.025	20.944	0.006	0.006	0.000	0.000	0.000	0.000
149	A	154	THR	0	-0.019	-0.013	19.121	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	155	GLY	0	0.032	0.011	15.794	0.012	0.012	0.000	0.000	0.000	0.000
151	A	156	MET	0	0.003	0.011	10.786	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	157	SER	0	0.023	-0.010	14.923	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	158	GLY	0	-0.017	0.004	18.229	0.009	0.009	0.000	0.000	0.000	0.000
154	A	159	LYS	1	0.808	0.910	11.540	0.563	0.563	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.018	-0.004	13.294	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.027	0.034	16.058	0.013	0.013	0.000	0.000	0.000	0.000
157	A	162	TRP	0	0.038	0.019	16.982	0.018	0.018	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.798	-0.892	13.073	-0.420	-0.420	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.023	0.013	16.122	0.012	0.012	0.000	0.000	0.000	0.000
160	A	165	SER	0	-0.020	-0.006	18.041	0.020	0.020	0.000	0.000	0.000	0.000
161	A	166	ARG	1	0.800	0.881	15.040	0.310	0.310	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.087	-0.035	16.921	0.006	0.006	0.000	0.000	0.000	0.000
163	A	168	GLY	0	-0.006	0.003	19.001	0.018	0.018	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.033	-0.007	17.957	0.011	0.011	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.805	0.880	22.205	0.051	0.051	0.000	0.000	0.000	0.000
166	A	171	SER	0	-0.026	-0.010	20.770	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	TYR	0	-0.012	-0.056	22.808	0.006	0.006	0.000	0.000	0.000	0.000
168	A	173	VAL	0	-0.042	-0.015	21.820	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	174	LEU	0	0.023	0.020	24.465	0.007	0.007	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.039	-0.030	25.783	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	176	GLY	0	0.051	0.025	28.256	0.007	0.007	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.799	-0.867	30.288	-0.065	-0.065	0.000	0.000	0.000	0.000
173	A	178	THR	0	-0.033	-0.056	29.613	0.003	0.003	0.000	0.000	0.000	0.000
174	A	179	PHE	0	0.042	0.026	33.010	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.006	-0.016	29.601	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.870	-0.915	28.837	-0.068	-0.068	0.000	0.000	0.000	0.000
177	A	182	ARG	1	0.795	0.887	30.252	0.053	0.053	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.033	-0.013	28.285	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.743	-0.838	29.448	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	185	PRO	0	0.023	-0.003	31.162	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.941	0.979	32.311	0.035	0.035	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.034	0.020	31.584	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	ALA	0	-0.028	-0.013	29.289	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.020	0.008	30.556	0.001	0.001	0.000	0.000	0.000	0.000
185	A	190	ASN	0	-0.001	0.002	33.652	0.004	0.004	0.000	0.000	0.000	0.000
186	A	191	VAL	0	0.008	0.004	27.526	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	VAL	0	-0.019	-0.003	29.422	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.798	-0.890	31.354	-0.026	-0.026	0.000	0.000	0.000	0.000
189	A	194	VAL	0	-0.037	-0.012	31.914	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.016	-0.002	26.864	0.001	0.001	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.005	-0.005	30.854	0.005	0.005	0.000	0.000	0.000	0.000
192	A	197	LYS	1	0.790	0.877	33.511	0.033	0.033	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.050	-0.017	27.940	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.021	-0.007	27.550	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	GLY	0	-0.015	0.011	32.106	0.004	0.004	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.045	-0.009	30.174	0.004	0.004	0.000	0.000	0.000	0.000
197	A	202	ASN	0	-0.036	-0.035	34.912	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	203	VAL	0	0.023	0.016	32.086	0.002	0.002	0.000	0.000	0.000	0.000
199	A	204	SER	0	0.000	0.003	35.478	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	205	VAL	0	0.067	0.013	34.490	0.001	0.001	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.912	-0.952	36.717	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	207	PRO	0	-0.035	-0.021	36.292	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	LEU	0	0.017	0.029	31.638	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	LEU	0	0.003	-0.011	35.345	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	210	LYS	1	0.902	0.957	38.161	0.006	0.006	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.952	-0.982	35.464	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	212	ALA	0	-0.017	-0.011	34.979	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	213	GLU	-1	-0.948	-0.968	35.245	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	214	MET	0	0.008	0.003	34.242	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	215	ILE	0	-0.017	-0.014	30.268	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	216	GLU	-1	-0.870	-0.933	31.037	-0.045	-0.045	0.000	0.000	0.000	0.000
212	A	217	GLU	-1	-0.805	-0.908	31.761	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	218	GLN	0	-0.069	-0.031	29.236	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.018	-0.018	25.664	0.000	0.000	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.813	0.897	27.306	0.028	0.028	0.000	0.000	0.000	0.000
216	A	221	ARG	1	0.959	0.986	25.384	0.020	0.020	0.000	0.000	0.000	0.000
217	A	222	MET	0	-0.016	0.007	20.342	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	223	HIS	0	0.064	0.023	23.332	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	224	GLU	-1	-0.850	-0.917	25.282	-0.055	-0.055	0.000	0.000	0.000	0.000
220	A	225	GLN	0	-0.040	-0.034	21.363	0.001	0.001	0.000	0.000	0.000	0.000
221	A	226	MET	0	-0.081	-0.011	20.144	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	227	GLU	-1	-0.847	-0.921	21.317	-0.129	-0.129	0.000	0.000	0.000	0.000
223	A	228	GLU	-1	-0.860	-0.908	22.724	-0.093	-0.093	0.000	0.000	0.000	0.000
224	A	229	ALA	0	-0.033	-0.023	17.525	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	230	ARG	1	0.785	0.881	18.177	0.116	0.116	0.000	0.000	0.000	0.000
226	A	231	ARG	1	0.797	0.910	19.894	0.101	0.101	0.000	0.000	0.000	0.000

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