FMO DATABASE

FMODB ID: KGQ93

Calculation Name: 4BVY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BVY

Chain ID: A

ChEMBL ID:

UniProt ID: O43324

Base Structure: X-ray

Registration Date: 2023-09-23

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2434741.568586
FMO2-HF: Nuclear repulsion	2353402.473637
FMO2-HF: Total energy	-81339.094949
FMO2-MP2: Total energy	-81577.687748

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:1:MET)

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

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.
-48.255	-42.945	42.353	-18.949	-28.714	-0.085

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : 0.018

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	3	LEU	0	-0.034	-0.015	3.761	-0.896	1.638	-0.033	-1.226	-1.276	0.006
4	A	4	PHE	0	-0.001	-0.010	5.888	-0.264	-0.264	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.040	-0.003	9.334	0.152	0.152	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.046	-0.056	12.365	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.801	-0.906	16.111	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.007	0.012	19.313	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.045	-0.021	17.082	0.018	0.018	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.065	0.031	17.793	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.040	0.018	16.311	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.033	-0.027	13.230	0.079	0.079	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.014	0.012	13.348	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.042	0.031	14.036	-0.032	-0.032	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.051	-0.052	8.915	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.007	0.009	9.260	-0.071	-0.071	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.027	0.028	11.029	-0.103	-0.103	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.014	-0.008	9.495	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.025	0.012	6.513	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.035	-0.019	6.470	-0.387	-0.387	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.853	0.907	7.870	-0.167	-0.167	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.035	0.025	3.347	-0.094	0.156	0.025	-0.062	-0.213	0.000
23	A	23	ARG	1	0.937	0.963	5.261	0.900	0.941	-0.001	0.001	-0.040	0.000
24	A	24	GLY	0	0.011	0.010	8.244	0.277	0.277	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.839	0.928	6.167	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.019	0.004	2.544	-0.545	-0.067	1.105	-0.386	-1.197	-0.001
27	A	27	GLU	-1	-0.954	-0.963	3.787	-2.172	-1.303	0.012	-0.203	-0.678	-0.001
28	A	28	VAL	0	-0.025	-0.020	2.096	-10.720	-9.598	5.849	-2.839	-4.132	-0.030
29	A	29	LEU	0	0.007	0.011	3.525	1.184	2.154	0.008	-0.256	-0.722	0.001
30	A	30	ILE	0	-0.001	-0.004	5.566	0.174	0.174	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.015	-0.007	8.390	0.092	0.092	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.005	-0.004	10.472	0.068	0.068	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.029	-0.002	12.980	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.056	0.043	15.509	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.019	-0.022	17.748	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.006	-0.006	19.818	0.027	0.027	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.796	-0.887	16.641	0.070	0.070	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.057	-0.026	16.625	0.033	0.033	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.035	0.015	11.045	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.045	-0.011	11.130	0.022	0.022	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.019	0.011	12.096	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.009	-0.001	12.678	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.048	-0.016	14.804	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.006	0.000	17.946	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.933	0.968	20.373	-0.224	-0.224	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.040	0.029	17.686	0.034	0.034	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.921	0.957	14.365	-0.429	-0.429	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.009	0.018	12.562	0.024	0.024	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.007	-0.008	10.332	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.055	-0.021	8.225	0.095	0.095	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.002	0.012	2.436	-2.172	-1.095	1.120	-0.458	-1.739	0.003
52	A	52	GLN	0	-0.015	-0.014	4.411	-0.006	0.260	-0.001	-0.040	-0.225	0.000
53	A	53	LEU	0	0.028	-0.004	2.571	-3.347	-0.587	2.798	-1.913	-3.644	-0.014
54	A	54	ASP	-1	-0.794	-0.892	1.881	-23.580	-23.246	13.522	-6.066	-7.790	-0.074
55	A	55	SER	0	-0.049	-0.015	3.584	0.615	0.815	0.018	-0.024	-0.195	0.000
56	A	56	GLY	0	0.003	-0.001	5.858	0.084	0.084	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.054	-0.027	7.679	-0.074	-0.074	0.000	0.000	0.000	0.000
58	A	58	TYR	0	0.046	0.000	7.179	0.190	0.190	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.019	0.011	6.977	-0.127	-0.127	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.057	0.003	9.098	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.008	0.007	11.903	-0.167	-0.167	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.087	0.032	12.061	0.198	0.198	0.000	0.000	0.000	0.000
63	A	63	SER	0	0.083	0.039	11.984	0.093	0.093	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.013	0.001	11.713	0.034	0.034	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.020	-0.007	6.649	0.352	0.352	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.028	-0.007	7.532	0.162	0.162	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.852	0.906	9.338	-0.816	-0.816	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.001	-0.020	2.194	-5.632	-12.548	17.263	-5.183	-5.164	0.026
69	A	69	PHE	0	0.011	-0.009	2.548	-0.649	0.029	0.388	-0.116	-0.950	0.001
70	A	70	PHE	0	0.052	0.023	5.951	-0.335	-0.335	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.009	0.024	8.686	-0.125	-0.125	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.052	-0.014	2.693	-1.203	-0.556	0.280	-0.178	-0.749	-0.002
73	A	73	SER	0	-0.095	-0.058	7.156	-0.331	-0.331	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.007	-0.007	9.678	-0.103	-0.103	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.016	-0.010	11.898	0.033	0.033	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.883	-0.949	13.511	0.529	0.529	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.039	-0.014	15.014	0.062	0.062	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.764	-0.842	17.263	0.264	0.264	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.882	-0.960	20.674	0.303	0.303	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.032	0.004	23.379	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.019	-0.048	16.955	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.003	-0.006	18.678	0.087	0.087	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.011	0.017	20.483	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	TRP	0	0.015	0.002	21.398	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.032	-0.030	15.347	0.011	0.011	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.948	-0.958	19.941	0.336	0.336	0.000	0.000	0.000	0.000
87	A	87	TRP	0	-0.001	0.009	22.545	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.861	-0.939	19.409	0.363	0.363	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.004	-0.010	20.580	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.084	-0.059	22.399	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.899	-0.944	25.976	0.155	0.155	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.080	-0.032	23.665	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.013	-0.001	20.404	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.023	0.014	24.926	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.034	0.020	28.129	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.019	-0.009	24.196	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.022	-0.022	25.912	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.033	-0.014	27.824	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.013	0.016	30.595	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.028	0.000	25.605	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.028	-0.017	29.885	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.006	-0.010	31.878	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.013	0.012	30.850	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.035	-0.030	28.849	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.102	-0.046	31.114	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.021	-0.015	33.603	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.020	0.005	36.082	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.869	0.936	37.509	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.922	0.940	37.396	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.059	0.042	38.646	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.743	-0.882	38.310	0.066	0.066	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.872	-0.917	39.582	0.065	0.065	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.083	-0.026	33.505	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.018	-0.006	34.056	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.023	0.018	35.802	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.036	-0.023	33.624	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.000	0.001	30.187	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.817	0.909	32.614	-0.060	-0.060	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.952	0.991	34.525	-0.116	-0.116	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.043	0.015	29.381	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.043	0.012	29.277	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.017	-0.011	31.422	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.084	-0.033	28.822	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.038	0.027	26.718	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.777	-0.893	29.444	0.071	0.071	0.000	0.000	0.000	0.000
126	A	126	HIS	0	-0.081	-0.062	32.064	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.031	-0.023	29.199	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.017	-0.015	26.346	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.034	-0.015	30.176	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.863	0.939	33.559	-0.092	-0.092	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.043	-0.006	26.641	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.021	-0.021	31.873	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	133	CYS	0	-0.029	0.008	26.885	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.002	0.003	26.503	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.039	-0.028	22.457	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.006	-0.019	21.785	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.016	-0.005	21.371	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.002	0.008	22.363	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.872	-0.950	23.309	0.073	0.073	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.061	-0.012	19.318	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.809	-0.853	17.046	0.038	0.038	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.003	-0.021	16.186	0.014	0.014	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.018	-0.005	12.030	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.046	0.007	15.046	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.725	-0.851	18.433	0.149	0.149	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.021	0.012	13.343	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.002	-0.009	14.772	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.009	0.008	16.903	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.037	-0.024	16.887	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.039	-0.036	17.527	-0.022	-0.022	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.029	-0.012	18.522	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.014	-0.002	20.990	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.022	0.005	21.361	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.037	-0.031	21.778	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.013	0.000	24.633	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.023	0.000	26.832	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.045	-0.015	25.718	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.924	-0.954	27.718	0.024	0.024	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.032	-0.001	31.346	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.023	0.004	33.670	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.069	-0.049	32.098	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.017	-0.006	29.946	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.004	0.000	33.211	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.917	-0.957	35.974	0.030	0.030	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.874	-0.938	37.662	0.052	0.052	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.100	-0.026	33.827	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.044	0.005	33.878	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.023	0.020	31.875	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.021	-0.018	28.060	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.048	0.026	29.129	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.018	0.008	30.063	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.022	-0.002	22.119	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.010	-0.007	23.922	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.013	-0.003	25.281	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.020	-0.014	24.269	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.016	-0.010	19.698	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	177	SER	0	0.008	0.007	21.259	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.088	-0.046	22.613	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.029	-0.012	18.717	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.777	-0.858	16.786	-0.311	-0.311	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.030	0.006	13.739	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	182	CYS	0	-0.026	-0.007	15.621	0.014	0.014	0.000	0.000	0.000	0.000
183	A	183	GLN	0	0.022	0.019	17.831	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.825	0.866	13.246	0.375	0.375	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.007	0.013	14.605	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.054	0.013	16.045	0.018	0.018	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.012	-0.002	19.607	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.045	-0.016	14.638	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.033	-0.022	16.190	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.018	-0.011	18.601	0.016	0.016	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.807	0.914	19.244	0.068	0.068	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.005	-0.022	23.101	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.065	-0.031	25.994	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.036	0.046	26.825	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.102	0.028	26.631	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.016	-0.011	27.769	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.038	-0.006	24.250	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.050	0.015	22.345	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.917	0.978	25.299	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.008	-0.016	25.308	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.034	0.016	20.208	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.034	0.004	24.353	0.014	0.014	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.053	-0.021	27.027	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.863	0.927	23.324	-0.115	-0.115	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.054	-0.007	23.260	0.027	0.027	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.017	-0.005	26.872	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	207	GLN	0	0.032	0.027	30.045	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.016	0.013	32.727	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	SER	0	0.032	0.001	33.780	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.067	-0.015	36.877	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.040	0.026	39.563	0.002	0.002	0.000	0.000	0.000	0.000

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