FMO DATABASE

FMODB ID: 2JM7R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2759258.754475
FMO2-HF: Nuclear repulsion	2672011.488314
FMO2-HF: Total energy	-87247.266162
FMO2-MP2: Total energy	-87501.715353

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.
-4.884	1.024	0.293	-2.658	-3.541	-0.004

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 : 0.001 / q_NPA : 0.006

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	0.002	0.012	3.808	-0.968	1.607	-0.027	-1.258	-1.290	0.003
4	A	9	LEU	0	0.016	0.007	6.594	-0.470	-0.470	0.000	0.000	0.000	0.000
5	A	10	VAL	0	-0.048	-0.007	10.027	0.056	0.056	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.018	-0.005	12.790	-0.079	-0.079	0.000	0.000	0.000	0.000
7	A	12	PRO	0	0.014	0.024	15.438	0.017	0.017	0.000	0.000	0.000	0.000
8	A	13	GLU	-1	-0.931	-0.956	17.516	0.153	0.153	0.000	0.000	0.000	0.000
9	A	14	VAL	0	0.002	0.007	19.306	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.948	-0.977	21.911	0.055	0.055	0.000	0.000	0.000	0.000
11	A	16	ASN	0	-0.017	-0.016	24.256	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.008	0.019	21.216	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	18	ILE	0	0.016	0.003	23.309	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	19	PHE	0	0.012	0.002	15.560	0.004	0.004	0.000	0.000	0.000	0.000
15	A	20	ILE	0	0.018	0.002	21.086	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.764	-0.866	16.704	-0.103	-0.103	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.034	0.011	19.579	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	23	TYR	0	-0.048	-0.039	12.159	0.013	0.013	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.043	-0.014	16.883	0.001	0.001	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.051	0.014	18.928	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	26	VAL	0	0.027	0.006	21.523	0.009	0.009	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.084	0.037	25.118	0.003	0.003	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.036	-0.019	22.794	0.006	0.006	0.000	0.000	0.000	0.000
24	A	29	VAL	0	0.010	0.023	25.195	0.006	0.006	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.042	0.015	23.463	0.006	0.006	0.000	0.000	0.000	0.000
26	A	31	HIS	0	-0.006	0.001	20.586	0.006	0.006	0.000	0.000	0.000	0.000
27	A	32	ILE	0	0.025	0.019	23.242	0.010	0.010	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.016	0.011	26.574	0.007	0.007	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.011	0.005	22.851	0.006	0.006	0.000	0.000	0.000	0.000
30	A	35	ASN	0	-0.043	-0.050	22.446	0.017	0.017	0.000	0.000	0.000	0.000
31	A	36	PHE	0	-0.010	0.004	25.554	0.006	0.006	0.000	0.000	0.000	0.000
32	A	37	LEU	0	0.032	0.003	27.264	0.004	0.004	0.000	0.000	0.000	0.000
33	A	38	ALA	0	0.003	0.007	24.817	0.004	0.004	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.932	0.966	26.914	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.927	-0.968	29.630	0.014	0.014	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.091	-0.040	28.962	0.000	0.000	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.974	-0.982	31.066	0.045	0.045	0.000	0.000	0.000	0.000
38	A	43	MET	0	-0.071	-0.020	25.767	0.005	0.005	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.862	-0.916	25.451	0.075	0.075	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.081	-0.055	18.888	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	46	ILE	0	-0.003	-0.002	19.649	0.010	0.010	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.013	-0.007	16.565	0.029	0.029	0.000	0.000	0.000	0.000
43	A	48	TYR	0	-0.067	-0.034	12.209	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	49	VAL	0	-0.016	0.003	8.314	0.067	0.067	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.924	-0.951	8.439	0.773	0.773	0.000	0.000	0.000	0.000
46	A	51	SER	0	0.006	-0.029	3.855	0.137	0.624	0.000	-0.285	-0.201	0.001
47	A	52	LEU	0	0.003	0.002	4.577	-0.219	-0.058	-0.001	-0.009	-0.151	0.000
48	A	53	PHE	0	-0.043	-0.023	2.951	-0.733	-0.022	0.137	-0.182	-0.666	0.000
49	A	54	ILE	0	-0.023	-0.002	7.160	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	55	PRO	0	-0.015	-0.002	9.770	0.062	0.062	0.000	0.000	0.000	0.000
51	A	56	PRO	0	0.009	0.007	12.712	0.018	0.018	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.005	-0.016	14.357	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.046	-0.018	16.327	0.026	0.026	0.000	0.000	0.000	0.000
54	A	59	LEU	0	-0.006	0.013	19.048	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.013	-0.009	21.468	0.012	0.012	0.000	0.000	0.000	0.000
56	A	61	LEU	0	0.009	0.003	23.168	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.939	-0.975	26.356	0.049	0.049	0.000	0.000	0.000	0.000
58	A	63	GLY	0	-0.027	-0.012	28.967	0.003	0.003	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.960	0.983	24.686	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	65	PRO	0	0.001	0.000	20.849	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.026	-0.005	19.632	0.009	0.009	0.000	0.000	0.000	0.000
62	A	67	PRO	0	0.053	0.033	14.400	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	68	PRO	0	0.057	0.008	13.779	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.011	-0.002	10.530	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.802	0.876	14.152	0.014	0.014	0.000	0.000	0.000	0.000
66	A	71	PHE	0	0.016	0.003	12.733	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	72	TYR	0	0.025	0.015	18.320	0.017	0.017	0.000	0.000	0.000	0.000
68	A	73	GLY	0	0.040	0.011	22.006	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.949	0.982	23.930	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.030	-0.009	27.478	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.076	0.035	26.133	0.008	0.008	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.019	0.006	24.940	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	78	ILE	0	0.018	0.000	18.530	0.010	0.010	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.020	-0.006	21.392	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	80	ALA	0	-0.023	-0.001	16.172	0.015	0.015	0.000	0.000	0.000	0.000
76	A	81	ILE	0	-0.002	-0.001	17.703	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.008	-0.017	14.891	0.005	0.005	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.793	-0.897	16.603	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.043	-0.013	12.490	0.000	0.000	0.000	0.000	0.000	0.000
80	A	85	PHE	0	0.009	0.007	15.458	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.006	0.002	9.506	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	87	PRO	0	0.057	0.023	9.470	0.006	0.006	0.000	0.000	0.000	0.000
83	A	88	PRO	0	0.068	0.017	10.318	-0.073	-0.073	0.000	0.000	0.000	0.000
84	A	89	THR	0	-0.016	-0.019	6.569	0.019	0.019	0.000	0.000	0.000	0.000
85	A	90	LEU	0	0.051	0.040	4.833	-0.198	-0.198	0.000	0.000	0.000	0.000
86	A	91	VAL	0	0.019	0.017	6.864	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	92	ASN	0	-0.023	-0.030	9.030	0.100	0.100	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.940	-0.971	3.268	-5.059	-3.085	0.184	-0.924	-1.233	-0.008
89	A	94	ILE	0	0.013	0.011	5.729	0.176	0.176	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.024	0.001	7.751	0.152	0.152	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.926	0.979	6.286	0.916	0.916	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.937	-0.972	5.367	0.179	0.179	0.000	0.000	0.000	0.000
93	A	98	ILE	0	0.002	-0.001	8.315	0.105	0.105	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.015	0.007	11.736	0.044	0.044	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.053	-0.032	8.536	0.001	0.001	0.000	0.000	0.000	0.000
96	A	101	TYR	0	-0.048	-0.051	12.225	0.025	0.025	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.014	-0.005	13.799	0.003	0.003	0.000	0.000	0.000	0.000
98	A	103	LYS	1	0.949	0.970	14.674	0.095	0.095	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.880	0.966	13.262	-0.248	-0.248	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.038	-0.010	17.166	0.004	0.004	0.000	0.000	0.000	0.000
101	A	106	ASN	0	-0.066	-0.028	19.782	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	107	ALA	0	-0.015	0.000	20.041	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.915	-0.949	22.014	0.001	0.001	0.000	0.000	0.000	0.000
104	A	109	LYS	1	0.879	0.933	24.076	0.005	0.005	0.000	0.000	0.000	0.000
105	A	110	VAL	0	-0.009	0.007	18.527	0.005	0.005	0.000	0.000	0.000	0.000
106	A	111	ILE	0	-0.001	-0.006	21.626	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.032	-0.020	19.376	0.003	0.003	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.038	-0.012	22.061	0.004	0.004	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.033	0.005	23.104	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.021	0.014	24.647	0.009	0.009	0.000	0.000	0.000	0.000
111	A	116	MET	0	-0.039	-0.027	26.570	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	117	GLY	0	-0.008	-0.006	28.918	0.005	0.005	0.000	0.000	0.000	0.000
113	A	118	ILE	0	-0.050	-0.027	30.543	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	119	GLY	0	-0.010	-0.001	33.957	0.000	0.000	0.000	0.000	0.000	0.000
115	A	120	PHE	0	-0.064	-0.039	35.152	0.002	0.002	0.000	0.000	0.000	0.000
116	A	121	PHE	0	-0.017	-0.003	37.716	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.834	0.907	38.257	0.036	0.036	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.891	-0.951	41.043	-0.022	-0.022	0.000	0.000	0.000	0.000
119	A	124	THR	0	-0.045	-0.026	41.070	0.002	0.002	0.000	0.000	0.000	0.000
120	A	125	PHE	0	-0.033	-0.007	35.904	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.907	-0.954	37.064	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.026	-0.025	31.676	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	TRP	0	-0.097	-0.059	31.518	0.001	0.001	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.041	0.015	29.740	0.000	0.000	0.000	0.000	0.000	0.000
125	A	130	ILE	0	-0.079	-0.039	25.991	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	131	GLY	0	0.068	0.031	27.014	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	GLY	0	-0.035	-0.029	24.488	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.048	-0.049	25.210	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.877	-0.959	28.316	-0.040	-0.040	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.907	-0.953	30.743	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	136	GLU	-1	-0.779	-0.847	27.012	-0.040	-0.040	0.000	0.000	0.000	0.000
132	A	137	ASN	0	0.035	0.010	30.311	0.000	0.000	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.931	0.971	32.292	0.033	0.033	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.785	-0.842	31.178	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	140	LEU	0	0.005	0.017	29.306	0.002	0.002	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.935	-0.973	33.783	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	142	SER	0	-0.124	-0.066	36.708	0.003	0.003	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.022	-0.009	33.860	0.002	0.002	0.000	0.000	0.000	0.000
139	A	144	GLY	0	-0.048	-0.023	37.851	0.001	0.001	0.000	0.000	0.000	0.000
140	A	145	VAL	0	-0.023	0.002	32.706	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	146	LYS	1	0.944	0.971	36.109	0.030	0.030	0.000	0.000	0.000	0.000
142	A	147	ILE	0	0.019	0.012	32.094	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	148	LEU	0	-0.015	-0.002	28.631	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	LYS	1	0.913	0.956	31.698	0.044	0.044	0.000	0.000	0.000	0.000
145	A	150	TYR	0	0.012	-0.005	31.414	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	151	GLY	0	0.028	0.016	29.579	0.004	0.004	0.000	0.000	0.000	0.000
147	A	152	SER	0	-0.059	-0.028	24.448	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	153	ILE	0	0.067	0.035	21.712	0.005	0.005	0.000	0.000	0.000	0.000
149	A	154	THR	0	-0.013	-0.002	19.626	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	155	GLY	0	0.029	0.011	16.184	0.009	0.009	0.000	0.000	0.000	0.000
151	A	156	MET	0	0.019	0.008	11.342	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	157	SER	0	0.008	-0.008	15.653	0.002	0.002	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.029	0.022	19.055	0.009	0.009	0.000	0.000	0.000	0.000
154	A	159	LYS	1	0.848	0.936	11.735	0.405	0.405	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.057	0.007	14.240	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.016	0.035	16.586	0.011	0.011	0.000	0.000	0.000	0.000
157	A	162	TRP	0	-0.004	0.002	17.089	0.019	0.019	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.928	-0.989	13.456	-0.251	-0.251	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.004	0.004	16.581	0.011	0.011	0.000	0.000	0.000	0.000
160	A	165	SER	0	0.010	0.021	18.200	0.013	0.013	0.000	0.000	0.000	0.000
161	A	166	ARG	1	0.918	0.954	16.959	0.170	0.170	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.125	-0.059	17.084	0.004	0.004	0.000	0.000	0.000	0.000
163	A	168	GLY	0	-0.010	-0.001	19.199	0.013	0.013	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.031	-0.003	18.256	0.009	0.009	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.803	0.892	22.403	0.016	0.016	0.000	0.000	0.000	0.000
166	A	171	SER	0	-0.008	-0.005	21.126	0.003	0.003	0.000	0.000	0.000	0.000
167	A	172	TYR	0	-0.026	-0.087	23.375	0.002	0.002	0.000	0.000	0.000	0.000
168	A	173	VAL	0	-0.034	-0.002	22.558	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	174	LEU	0	0.013	0.008	25.091	0.004	0.004	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.045	-0.028	26.161	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	176	GLY	0	0.049	0.029	28.802	0.004	0.004	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.815	-0.877	30.442	-0.044	-0.044	0.000	0.000	0.000	0.000
173	A	178	THR	0	-0.026	-0.059	29.490	0.002	0.002	0.000	0.000	0.000	0.000
174	A	179	PHE	0	0.042	0.017	32.817	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.013	-0.017	29.821	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.955	-0.965	29.088	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	182	ARG	1	0.866	0.929	30.504	0.036	0.036	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.034	-0.010	28.753	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.749	-0.844	29.704	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	185	PRO	0	0.033	0.009	31.252	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.954	0.982	32.369	0.020	0.020	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.039	0.033	31.557	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	ALA	0	-0.029	-0.019	29.496	0.000	0.000	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.007	-0.003	30.715	0.002	0.002	0.000	0.000	0.000	0.000
185	A	190	ASN	0	0.064	0.031	33.889	0.003	0.003	0.000	0.000	0.000	0.000
186	A	191	VAL	0	-0.019	-0.005	28.084	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	VAL	0	-0.016	-0.008	30.052	0.001	0.001	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.937	-0.963	31.886	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	194	VAL	0	-0.026	-0.022	32.304	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.023	0.005	27.402	0.001	0.001	0.000	0.000	0.000	0.000
191	A	196	ASN	0	0.004	0.003	31.228	0.005	0.005	0.000	0.000	0.000	0.000
192	A	197	LYS	1	0.932	0.964	33.911	0.013	0.013	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.058	-0.012	28.363	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	LEU	0	-0.034	-0.021	27.799	0.001	0.001	0.000	0.000	0.000	0.000
195	A	200	GLY	0	-0.020	0.020	32.289	0.003	0.003	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.037	-0.015	30.344	0.003	0.003	0.000	0.000	0.000	0.000
197	A	202	ASN	0	-0.061	-0.041	35.037	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	203	VAL	0	0.020	0.006	32.741	0.002	0.002	0.000	0.000	0.000	0.000
199	A	204	SER	0	0.006	0.012	36.031	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	205	VAL	0	0.087	0.020	34.694	0.001	0.001	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.938	-0.967	36.919	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	207	PRO	0	-0.019	-0.019	36.411	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	208	LEU	0	0.000	0.018	31.651	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	LEU	0	-0.012	-0.017	35.469	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	210	LYS	1	0.900	0.957	38.232	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.909	-0.960	35.685	0.002	0.002	0.000	0.000	0.000	0.000
207	A	212	ALA	0	-0.023	-0.005	35.316	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	213	GLU	-1	-0.926	-0.964	35.322	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	214	MET	0	0.038	0.024	34.623	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	215	ILE	0	-0.020	-0.017	30.230	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	216	GLU	-1	-0.886	-0.939	31.266	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	217	GLU	-1	-0.965	-0.979	32.193	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	218	GLN	0	-0.078	-0.044	28.974	0.000	0.000	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.021	-0.017	25.697	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.993	1.006	27.508	0.019	0.019	0.000	0.000	0.000	0.000
216	A	221	ARG	1	0.952	0.978	24.613	0.012	0.012	0.000	0.000	0.000	0.000
217	A	222	MET	0	0.011	0.007	20.513	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	223	HIS	0	0.032	0.023	23.436	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	224	GLU	-1	-0.928	-0.966	25.124	-0.047	-0.047	0.000	0.000	0.000	0.000
220	A	225	GLN	0	-0.031	-0.033	20.868	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	226	MET	0	-0.062	-0.005	20.129	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	227	GLU	-1	-0.902	-0.957	21.173	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	228	GLU	-1	-1.011	-0.996	22.740	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	229	ALA	0	-0.006	-0.014	17.639	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	230	ARG	1	0.834	0.922	18.858	0.092	0.092	0.000	0.000	0.000	0.000
226	A	231	ARG	1	0.905	0.975	20.191	0.079	0.079	0.000	0.000	0.000	0.000

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