FMO DATABASE

FMODB ID: M3GYZ

Calculation Name: 4HVZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HVZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q44642

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1872629.825792
FMO2-HF: Nuclear repulsion	1792166.273674
FMO2-HF: Total energy	-80463.552118
FMO2-MP2: Total energy	-80694.859566

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:37:PRO)

Summations of interaction energy for fragment #1(A:37: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.
-2.392	-0.19	-0.013	-0.961	-1.229	0.001

Interaction energy analysis for fragmet #1(A:37:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.013

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	39	ARG	1	0.975	0.975	3.543	-2.398	-0.196	-0.013	-0.961	-1.229	0.001
4	A	40	ILE	0	0.020	0.019	6.074	0.257	0.257	0.000	0.000	0.000	0.000
5	A	41	ALA	0	-0.006	-0.009	9.413	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	42	VAL	0	-0.002	0.006	10.972	0.034	0.034	0.000	0.000	0.000	0.000
7	A	43	THR	0	0.048	0.044	14.606	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	44	GLY	0	-0.022	-0.019	17.445	0.001	0.001	0.000	0.000	0.000	0.000
9	A	45	GLU	-1	-0.876	-0.934	20.620	0.012	0.012	0.000	0.000	0.000	0.000
10	A	46	GLY	0	0.000	-0.008	24.027	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	47	MET	0	-0.031	0.004	26.413	0.003	0.003	0.000	0.000	0.000	0.000
12	A	48	MET	0	-0.034	-0.013	30.017	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	49	THR	0	0.035	-0.003	33.197	0.002	0.002	0.000	0.000	0.000	0.000
14	A	50	ALA	0	0.007	0.007	36.777	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	51	SER	0	0.026	0.011	39.832	0.002	0.002	0.000	0.000	0.000	0.000
16	A	52	PRO	0	-0.025	-0.003	43.153	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	53	ASP	-1	-0.890	-0.936	44.007	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	54	MET	0	-0.067	-0.038	46.560	0.000	0.000	0.000	0.000	0.000	0.000
19	A	55	ALA	0	0.041	0.024	48.438	0.001	0.001	0.000	0.000	0.000	0.000
20	A	56	ILE	0	-0.057	-0.025	46.180	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	57	LEU	0	0.037	0.040	50.103	0.001	0.001	0.000	0.000	0.000	0.000
22	A	58	ASN	0	-0.004	-0.013	50.981	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	59	LEU	0	0.018	0.014	52.941	0.000	0.000	0.000	0.000	0.000	0.000
24	A	60	SER	0	0.064	0.027	56.360	0.000	0.000	0.000	0.000	0.000	0.000
25	A	61	VAL	0	-0.020	-0.014	58.078	0.000	0.000	0.000	0.000	0.000	0.000
26	A	62	LEU	0	0.040	0.011	61.209	0.000	0.000	0.000	0.000	0.000	0.000
27	A	63	ARG	1	0.892	0.945	63.884	0.000	0.000	0.000	0.000	0.000	0.000
28	A	64	GLN	0	-0.009	-0.029	66.668	0.000	0.000	0.000	0.000	0.000	0.000
29	A	65	ALA	0	-0.020	0.007	69.101	0.000	0.000	0.000	0.000	0.000	0.000
30	A	66	LYS	1	0.930	0.972	71.447	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	67	THR	0	-0.018	-0.013	71.619	0.000	0.000	0.000	0.000	0.000	0.000
32	A	68	ALA	0	0.080	0.048	67.023	0.000	0.000	0.000	0.000	0.000	0.000
33	A	69	ARG	1	0.955	0.973	68.496	0.000	0.000	0.000	0.000	0.000	0.000
34	A	70	GLU	-1	-0.829	-0.937	69.736	0.001	0.001	0.000	0.000	0.000	0.000
35	A	71	ALA	0	0.012	0.020	67.679	0.000	0.000	0.000	0.000	0.000	0.000
36	A	72	MET	0	0.013	-0.004	63.099	0.000	0.000	0.000	0.000	0.000	0.000
37	A	73	THR	0	0.013	0.009	66.195	0.000	0.000	0.000	0.000	0.000	0.000
38	A	74	ALA	0	0.029	0.023	68.690	0.000	0.000	0.000	0.000	0.000	0.000
39	A	75	ASN	0	-0.025	-0.011	62.243	0.000	0.000	0.000	0.000	0.000	0.000
40	A	76	ASN	0	0.000	-0.004	64.071	0.000	0.000	0.000	0.000	0.000	0.000
41	A	77	GLU	-1	-0.947	-0.979	65.721	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	78	ALA	0	-0.004	-0.020	67.195	0.000	0.000	0.000	0.000	0.000	0.000
43	A	79	MET	0	-0.001	0.008	60.721	0.000	0.000	0.000	0.000	0.000	0.000
44	A	80	THR	0	-0.028	-0.039	64.384	0.000	0.000	0.000	0.000	0.000	0.000
45	A	81	LYN	0	0.002	0.031	65.549	0.000	0.000	0.000	0.000	0.000	0.000
46	A	82	VAL	0	0.015	0.015	62.117	0.000	0.000	0.000	0.000	0.000	0.000
47	A	83	LEU	0	0.022	0.014	59.265	0.000	0.000	0.000	0.000	0.000	0.000
48	A	84	ASP	-1	-0.890	-0.924	62.503	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	85	ALA	0	-0.021	-0.023	65.578	0.000	0.000	0.000	0.000	0.000	0.000
50	A	86	MET	0	0.000	0.004	60.401	0.000	0.000	0.000	0.000	0.000	0.000
51	A	87	LYS	1	0.883	0.939	60.797	0.004	0.004	0.000	0.000	0.000	0.000
52	A	88	LYS	1	0.883	0.952	62.511	0.003	0.003	0.000	0.000	0.000	0.000
53	A	89	ALA	0	-0.031	-0.006	62.602	0.000	0.000	0.000	0.000	0.000	0.000
54	A	90	GLY	0	-0.056	-0.019	61.634	0.000	0.000	0.000	0.000	0.000	0.000
55	A	91	ILE	0	-0.019	-0.003	56.482	0.000	0.000	0.000	0.000	0.000	0.000
56	A	92	GLU	-1	-0.871	-0.950	54.492	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	93	ASP	-1	-0.873	-0.957	56.414	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	94	ARG	1	0.859	0.940	48.546	0.011	0.011	0.000	0.000	0.000	0.000
59	A	95	ASP	-1	-0.817	-0.893	51.470	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	96	LEU	0	0.026	0.018	53.073	0.001	0.001	0.000	0.000	0.000	0.000
61	A	97	GLN	0	-0.005	-0.003	50.251	0.000	0.000	0.000	0.000	0.000	0.000
62	A	98	THR	0	-0.020	0.005	53.501	0.001	0.001	0.000	0.000	0.000	0.000
63	A	99	GLY	0	0.032	0.019	53.299	0.000	0.000	0.000	0.000	0.000	0.000
64	A	100	GLY	0	-0.001	-0.010	53.427	0.000	0.000	0.000	0.000	0.000	0.000
65	A	101	ILE	0	-0.031	-0.021	54.047	0.000	0.000	0.000	0.000	0.000	0.000
66	A	102	ASP	-1	-0.863	-0.895	56.406	0.003	0.003	0.000	0.000	0.000	0.000
67	A	103	ILE	0	-0.004	-0.019	58.347	0.000	0.000	0.000	0.000	0.000	0.000
68	A	104	GLN	0	-0.008	0.002	59.668	0.001	0.001	0.000	0.000	0.000	0.000
69	A	105	PRO	0	-0.026	-0.019	62.949	0.000	0.000	0.000	0.000	0.000	0.000
70	A	106	ILE	0	0.052	0.037	65.782	0.000	0.000	0.000	0.000	0.000	0.000
71	A	107	TYR	0	-0.032	-0.021	65.101	0.000	0.000	0.000	0.000	0.000	0.000
72	A	108	VAL	0	-0.017	-0.004	70.321	0.000	0.000	0.000	0.000	0.000	0.000
73	A	109	TYR	0	0.028	-0.002	65.981	0.000	0.000	0.000	0.000	0.000	0.000
74	A	110	PRO	0	-0.024	-0.016	71.910	0.000	0.000	0.000	0.000	0.000	0.000
75	A	111	ASP	-1	-0.871	-0.933	74.442	0.006	0.006	0.000	0.000	0.000	0.000
76	A	112	ASP	-1	-0.867	-0.921	77.113	0.006	0.006	0.000	0.000	0.000	0.000
77	A	113	LYS	1	0.847	0.922	80.638	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	114	ASN	0	0.011	0.009	77.347	0.000	0.000	0.000	0.000	0.000	0.000
79	A	115	ASN	0	-0.037	-0.030	79.625	0.000	0.000	0.000	0.000	0.000	0.000
80	A	116	LEU	0	-0.063	-0.005	75.104	0.000	0.000	0.000	0.000	0.000	0.000
81	A	117	LYS	1	0.879	0.936	73.136	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	118	GLU	-1	-0.860	-0.935	70.396	0.008	0.008	0.000	0.000	0.000	0.000
83	A	119	PRO	0	0.032	0.010	68.451	0.000	0.000	0.000	0.000	0.000	0.000
84	A	120	THR	0	-0.038	-0.037	71.699	0.000	0.000	0.000	0.000	0.000	0.000
85	A	121	ILE	0	-0.006	0.005	69.392	0.000	0.000	0.000	0.000	0.000	0.000
86	A	122	THR	0	-0.003	0.007	71.975	0.000	0.000	0.000	0.000	0.000	0.000
87	A	123	GLY	0	-0.015	-0.017	71.768	0.000	0.000	0.000	0.000	0.000	0.000
88	A	124	TYR	0	-0.033	-0.015	66.153	0.000	0.000	0.000	0.000	0.000	0.000
89	A	125	SER	0	0.045	0.000	64.411	0.000	0.000	0.000	0.000	0.000	0.000
90	A	126	VAL	0	-0.048	-0.023	62.425	0.000	0.000	0.000	0.000	0.000	0.000
91	A	127	SER	0	0.003	-0.005	58.665	0.000	0.000	0.000	0.000	0.000	0.000
92	A	128	THR	0	0.014	0.025	57.998	0.000	0.000	0.000	0.000	0.000	0.000
93	A	129	SER	0	-0.034	0.000	53.894	0.000	0.000	0.000	0.000	0.000	0.000
94	A	130	LEU	0	-0.008	-0.043	55.299	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	131	THR	0	-0.065	-0.014	50.392	0.000	0.000	0.000	0.000	0.000	0.000
96	A	132	VAL	0	0.038	0.016	53.484	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	133	ARG	1	0.848	0.917	46.357	0.008	0.008	0.000	0.000	0.000	0.000
98	A	134	VAL	0	0.012	0.007	52.045	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	135	ARG	1	0.866	0.906	48.925	0.009	0.009	0.000	0.000	0.000	0.000
100	A	136	GLU	-1	-0.928	-0.968	51.787	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	137	LEU	0	0.095	0.046	49.732	0.001	0.001	0.000	0.000	0.000	0.000
102	A	138	ALA	0	-0.017	-0.001	52.932	0.001	0.001	0.000	0.000	0.000	0.000
103	A	139	ASN	0	-0.026	-0.024	56.066	0.001	0.001	0.000	0.000	0.000	0.000
104	A	140	VAL	0	0.016	0.012	53.511	0.000	0.000	0.000	0.000	0.000	0.000
105	A	141	GLY	0	0.025	0.022	56.878	0.000	0.000	0.000	0.000	0.000	0.000
106	A	142	LYS	1	0.908	0.946	59.881	0.004	0.004	0.000	0.000	0.000	0.000
107	A	143	ILE	0	0.044	0.020	57.698	0.000	0.000	0.000	0.000	0.000	0.000
108	A	144	LEU	0	-0.046	-0.025	56.743	0.000	0.000	0.000	0.000	0.000	0.000
109	A	145	ASP	-1	-0.877	-0.914	59.436	0.000	0.000	0.000	0.000	0.000	0.000
110	A	146	GLU	-1	-0.899	-0.950	62.983	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	147	SER	0	-0.108	-0.086	59.853	0.000	0.000	0.000	0.000	0.000	0.000
112	A	148	VAL	0	0.035	0.026	61.673	0.000	0.000	0.000	0.000	0.000	0.000
113	A	149	THR	0	-0.098	-0.031	63.976	0.000	0.000	0.000	0.000	0.000	0.000
114	A	150	LEU	0	-0.017	-0.012	64.335	0.000	0.000	0.000	0.000	0.000	0.000
115	A	151	GLY	0	-0.080	-0.040	65.559	0.000	0.000	0.000	0.000	0.000	0.000
116	A	152	VAL	0	-0.021	-0.025	59.467	0.000	0.000	0.000	0.000	0.000	0.000
117	A	153	ASN	0	-0.085	-0.035	59.972	0.000	0.000	0.000	0.000	0.000	0.000
118	A	154	GLN	0	0.001	0.003	52.805	0.000	0.000	0.000	0.000	0.000	0.000
119	A	155	GLY	0	0.071	0.038	56.900	0.000	0.000	0.000	0.000	0.000	0.000
120	A	156	GLY	0	0.026	-0.017	54.304	0.000	0.000	0.000	0.000	0.000	0.000
121	A	157	ASP	-1	-0.902	-0.951	50.591	0.004	0.004	0.000	0.000	0.000	0.000
122	A	158	LEU	0	-0.097	-0.039	49.199	0.000	0.000	0.000	0.000	0.000	0.000
123	A	159	ASN	0	0.019	0.016	46.626	0.000	0.000	0.000	0.000	0.000	0.000
124	A	160	LEU	0	0.006	-0.010	46.884	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	161	VAL	0	-0.023	0.008	42.887	0.001	0.001	0.000	0.000	0.000	0.000
126	A	162	ASN	0	0.030	-0.003	40.425	0.000	0.000	0.000	0.000	0.000	0.000
127	A	163	ASP	-1	-0.875	-0.933	42.097	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	164	ASN	0	-0.071	-0.039	38.226	0.000	0.000	0.000	0.000	0.000	0.000
129	A	165	PRO	0	0.064	0.043	35.978	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	166	SER	0	0.017	0.020	33.894	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	167	ALA	0	0.016	0.001	32.970	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	168	VAL	0	0.067	0.031	33.455	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	169	ILE	0	-0.004	-0.008	30.009	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	170	ASN	0	-0.030	-0.019	28.306	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	171	GLU	-1	-0.832	-0.898	28.614	-0.037	-0.037	0.000	0.000	0.000	0.000
136	A	172	ALA	0	0.023	0.014	28.781	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	173	ARG	1	0.856	0.914	23.943	0.029	0.029	0.000	0.000	0.000	0.000
138	A	174	LYS	1	0.879	0.932	24.249	0.037	0.037	0.000	0.000	0.000	0.000
139	A	175	ARG	1	0.855	0.919	24.409	0.019	0.019	0.000	0.000	0.000	0.000
140	A	176	ALA	0	0.069	0.044	22.656	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	177	VAL	0	-0.021	-0.007	18.457	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	178	ALA	0	0.034	0.015	19.853	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	179	ASN	0	-0.052	-0.035	21.436	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	180	ALA	0	0.042	0.010	17.450	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	181	ILE	0	-0.026	-0.012	16.542	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	182	ALA	0	-0.072	-0.045	17.582	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	183	LYS	1	0.908	0.948	18.245	0.000	0.000	0.000	0.000	0.000	0.000
148	A	184	ALA	0	0.041	0.024	13.636	0.009	0.009	0.000	0.000	0.000	0.000
149	A	185	LYS	1	0.931	0.974	15.653	0.067	0.067	0.000	0.000	0.000	0.000
150	A	186	THR	0	0.002	0.009	17.609	0.003	0.003	0.000	0.000	0.000	0.000
151	A	187	LEU	0	-0.042	-0.024	15.162	0.007	0.007	0.000	0.000	0.000	0.000
152	A	188	ALA	0	-0.007	-0.018	13.860	0.005	0.005	0.000	0.000	0.000	0.000
153	A	189	ASP	-1	-0.839	-0.912	15.021	-0.056	-0.056	0.000	0.000	0.000	0.000
154	A	190	ALA	0	-0.025	-0.012	18.124	0.006	0.006	0.000	0.000	0.000	0.000
155	A	191	ALA	0	-0.043	-0.018	14.767	0.015	0.015	0.000	0.000	0.000	0.000
156	A	192	GLY	0	-0.069	-0.005	15.404	0.004	0.004	0.000	0.000	0.000	0.000
157	A	193	VAL	0	-0.090	-0.059	10.144	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	194	GLY	0	0.045	0.024	12.467	0.008	0.008	0.000	0.000	0.000	0.000
159	A	195	LEU	0	-0.046	-0.018	11.078	-0.053	-0.053	0.000	0.000	0.000	0.000
160	A	196	GLY	0	0.007	0.000	9.526	0.028	0.028	0.000	0.000	0.000	0.000
161	A	197	ARG	1	0.928	0.964	8.775	0.379	0.379	0.000	0.000	0.000	0.000
162	A	198	VAL	0	0.019	0.006	9.302	-0.050	-0.050	0.000	0.000	0.000	0.000
163	A	199	VAL	0	-0.043	-0.024	5.407	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	200	GLU	-1	-0.944	-0.963	8.585	0.017	0.017	0.000	0.000	0.000	0.000
165	A	201	ILE	0	0.008	-0.001	10.900	0.020	0.020	0.000	0.000	0.000	0.000
166	A	202	SER	0	-0.030	-0.025	13.817	0.006	0.006	0.000	0.000	0.000	0.000
167	A	203	GLU	-1	-0.808	-0.900	16.387	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	204	LEU	0	0.011	-0.009	17.136	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	205	SER	0	-0.025	0.001	20.869	0.008	0.008	0.000	0.000	0.000	0.000
170	A	206	ARG	1	0.962	0.982	23.254	-0.033	-0.033	0.000	0.000	0.000	0.000
171	A	207	PRO	0	0.037	0.009	26.939	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	208	PRO	0	-0.022	0.010	27.365	0.002	0.002	0.000	0.000	0.000	0.000
173	A	209	MET	0	-0.007	-0.016	29.830	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	210	PRO	0	0.021	0.017	33.372	0.001	0.001	0.000	0.000	0.000	0.000
175	A	211	MET	0	-0.007	0.003	33.436	0.002	0.002	0.000	0.000	0.000	0.000
176	A	212	PRO	0	0.048	0.049	36.699	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	213	ILE	0	-0.016	0.007	38.178	0.002	0.002	0.000	0.000	0.000	0.000
178	A	214	ALA	0	0.040	0.002	40.756	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	215	ARG	1	0.972	0.975	42.559	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	216	GLY	0	0.015	0.000	42.271	0.000	0.000	0.000	0.000	0.000	0.000
181	A	217	GLN	0	0.002	0.003	36.424	0.002	0.002	0.000	0.000	0.000	0.000
182	A	218	PHE	0	0.015	0.012	38.443	0.000	0.000	0.000	0.000	0.000	0.000
183	A	219	ARG	1	0.998	0.999	35.156	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	220	THR	0	-0.029	-0.032	34.225	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	221	MET	0	0.056	0.044	33.633	0.000	0.000	0.000	0.000	0.000	0.000
186	A	222	LEU	0	0.004	0.001	34.452	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	223	ALA	0	-0.042	-0.025	33.912	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	224	ALA	0	-0.030	-0.008	30.263	0.000	0.000	0.000	0.000	0.000	0.000
189	A	225	ALA	0	-0.046	-0.010	30.725	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	226	PRO	0	-0.047	-0.045	31.438	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	227	ASP	-1	-0.868	-0.913	31.938	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	228	ASN	0	-0.090	-0.056	34.549	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	229	SER	0	0.004	0.021	35.636	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	230	VAL	0	-0.030	-0.021	37.580	0.001	0.001	0.000	0.000	0.000	0.000
195	A	231	PRO	0	0.004	0.000	39.566	0.000	0.000	0.000	0.000	0.000	0.000
196	A	232	ILE	0	-0.009	0.001	38.250	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	233	ALA	0	-0.015	-0.006	41.045	0.001	0.001	0.000	0.000	0.000	0.000
198	A	234	ALA	0	-0.031	-0.026	43.088	0.000	0.000	0.000	0.000	0.000	0.000
199	A	235	GLY	0	-0.009	0.003	43.892	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	236	GLU	-1	-0.821	-0.898	40.864	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	237	ASN	0	-0.017	-0.017	38.676	0.003	0.003	0.000	0.000	0.000	0.000
202	A	238	SER	0	-0.047	-0.048	34.765	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	239	TYR	0	-0.038	-0.038	32.165	0.001	0.001	0.000	0.000	0.000	0.000
204	A	240	ASN	0	0.010	0.002	28.224	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	241	VAL	0	-0.038	-0.016	23.825	0.001	0.001	0.000	0.000	0.000	0.000
206	A	242	SER	0	-0.012	-0.011	22.262	0.000	0.000	0.000	0.000	0.000	0.000
207	A	243	VAL	0	-0.015	-0.006	18.129	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	244	ASN	0	0.010	-0.002	14.191	0.004	0.004	0.000	0.000	0.000	0.000
209	A	245	VAL	0	-0.025	-0.011	12.920	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	246	VAL	0	0.025	0.018	7.093	0.023	0.023	0.000	0.000	0.000	0.000
211	A	247	PHE	0	0.033	0.007	9.035	-0.048	-0.048	0.000	0.000	0.000	0.000
212	A	248	GLU	-1	-0.904	-0.957	4.903	-0.879	-0.879	0.000	0.000	0.000	0.000
213	A	249	ILE	0	-0.035	0.002	5.803	0.226	0.226	0.000	0.000	0.000	0.000
214	A	250	LYS	1	0.955	0.972	6.209	0.151	0.151	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:PRO)