FMO DATABASE

FMODB ID: K3633

Calculation Name: 4OK0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZKK2

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	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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2832916.921576
FMO2-HF: Nuclear repulsion	2741637.913268
FMO2-HF: Total energy	-91279.008308
FMO2-MP2: Total energy	-91543.973754

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:12:LEU)

Summations of interaction energy for fragment #1(A:12:LEU)

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.
-7.082	-6.133	13.359	-4.344	-9.963	-0.012

Interaction energy analysis for fragmet #1(A:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.012

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	14	GLU	-1	-0.855	-0.949	3.622	-3.031	-1.185	-0.004	-0.924	-0.918	0.004
4	A	15	GLN	0	-0.082	-0.030	6.176	0.008	0.008	0.000	0.000	0.000	0.000
5	A	16	ALA	0	0.067	0.027	2.816	-0.962	-0.181	0.446	-0.269	-0.958	-0.001
6	A	17	LEU	0	0.022	0.022	2.165	1.542	-4.003	11.621	-1.608	-4.468	0.000
7	A	18	ASN	0	-0.028	-0.026	3.648	-0.186	-0.012	0.014	0.024	-0.212	0.000
8	A	19	HIS	0	0.010	0.043	6.476	0.065	0.065	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.803	-0.875	2.805	-5.967	-4.434	0.381	-0.749	-1.164	-0.009
10	A	21	LYS	1	0.860	0.930	5.891	0.879	0.879	0.000	0.000	0.000	0.000
11	A	22	LEU	0	-0.014	-0.004	7.956	0.134	0.134	0.000	0.000	0.000	0.000
12	A	23	MET	0	-0.007	0.001	6.872	0.141	0.141	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.948	0.978	6.854	1.294	1.294	0.000	0.000	0.000	0.000
14	A	25	ALA	0	-0.035	-0.003	10.639	0.085	0.085	0.000	0.000	0.000	0.000
15	A	26	ILE	0	0.005	-0.002	13.371	0.069	0.069	0.000	0.000	0.000	0.000
16	A	27	VAL	0	0.015	-0.007	13.399	0.047	0.047	0.000	0.000	0.000	0.000
17	A	28	LYS	1	0.940	0.965	13.034	0.509	0.509	0.000	0.000	0.000	0.000
18	A	29	ASN	0	-0.022	0.000	16.241	0.049	0.049	0.000	0.000	0.000	0.000
19	A	30	LEU	0	-0.003	-0.002	18.409	0.032	0.032	0.000	0.000	0.000	0.000
20	A	31	ALA	0	0.037	0.037	19.192	0.021	0.021	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.857	-0.904	20.960	-0.179	-0.179	0.000	0.000	0.000	0.000
22	A	33	THR	0	-0.086	-0.056	23.032	0.023	0.023	0.000	0.000	0.000	0.000
23	A	34	PRO	0	-0.009	-0.038	24.767	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	35	MET	0	-0.043	-0.005	21.267	0.007	0.007	0.000	0.000	0.000	0.000
25	A	36	VAL	0	0.011	0.014	21.056	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	37	LEU	0	-0.012	0.005	13.035	0.016	0.016	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.857	0.909	17.342	0.103	0.103	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.060	0.025	15.867	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.848	-0.939	11.924	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	41	THR	0	0.044	-0.002	9.222	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	42	ALA	0	-0.024	0.010	11.146	-0.099	-0.099	0.000	0.000	0.000	0.000
32	A	43	LEU	0	0.005	0.011	12.545	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	44	TYR	0	-0.078	-0.077	3.223	-1.119	-0.018	0.091	-0.422	-0.770	-0.003
34	A	45	LEU	0	-0.057	-0.044	7.795	-0.146	-0.146	0.000	0.000	0.000	0.000
35	A	46	GLY	0	-0.052	-0.019	10.157	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	47	TYR	0	-0.018	-0.037	12.595	0.037	0.037	0.000	0.000	0.000	0.000
37	A	48	GLY	0	0.046	0.038	9.996	0.062	0.062	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.041	-0.003	9.342	0.030	0.030	0.000	0.000	0.000	0.000
39	A	50	ASN	0	-0.005	-0.008	7.721	-0.176	-0.176	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.826	0.884	6.681	0.095	0.095	0.000	0.000	0.000	0.000
41	A	52	PHE	0	-0.002	0.008	2.614	-1.335	-0.284	0.811	-0.395	-1.468	-0.003
42	A	53	SER	0	-0.012	-0.039	5.271	0.226	0.234	-0.001	-0.001	-0.005	0.000
43	A	54	GLU	-1	-0.911	-0.963	7.018	0.128	0.128	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.861	-0.910	9.309	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	56	LEU	0	-0.042	-0.017	12.012	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.846	-0.914	14.511	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	58	PHE	0	-0.018	-0.036	16.561	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.806	-0.893	20.169	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	60	CYS	0	-0.034	-0.035	23.678	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	61	HIS	0	0.039	0.022	26.171	0.013	0.013	0.000	0.000	0.000	0.000
51	A	62	LYS	1	0.953	0.987	29.330	0.108	0.108	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.922	0.967	28.998	0.060	0.060	0.000	0.000	0.000	0.000
53	A	64	ILE	0	0.021	0.011	24.106	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	65	ASN	0	0.016	0.004	28.105	0.005	0.005	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.048	0.029	21.384	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.047	0.011	23.245	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	68	GLY	0	-0.012	-0.001	23.968	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.814	0.902	21.863	0.178	0.178	0.000	0.000	0.000	0.000
59	A	70	VAL	0	0.026	0.011	18.272	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	71	LYS	1	0.937	0.962	19.424	0.094	0.094	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.033	-0.019	21.074	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	73	ALA	0	-0.027	-0.001	16.923	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	74	ILE	0	-0.031	0.001	16.052	-0.044	-0.044	0.000	0.000	0.000	0.000
64	A	75	PRO	0	0.009	0.026	12.409	0.012	0.012	0.000	0.000	0.000	0.000
65	A	76	ASN	0	0.042	-0.008	15.316	0.027	0.027	0.000	0.000	0.000	0.000
66	A	77	GLY	0	-0.047	-0.035	13.766	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.015	0.016	10.763	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	79	ILE	0	-0.011	-0.006	14.801	0.019	0.019	0.000	0.000	0.000	0.000
69	A	80	LEU	0	-0.010	0.000	17.500	0.005	0.005	0.000	0.000	0.000	0.000
70	A	81	ASN	0	-0.031	-0.015	19.276	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	82	ASP	-1	-0.874	-0.946	20.907	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	83	ILE	0	-0.073	-0.033	21.044	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	84	HIS	0	0.020	0.020	22.758	0.008	0.008	0.000	0.000	0.000	0.000
74	A	85	ILE	0	0.015	-0.009	23.870	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.886	0.967	23.361	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	87	LYS	1	0.907	0.938	26.376	0.026	0.026	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.869	-0.922	27.104	-0.074	-0.074	0.000	0.000	0.000	0.000
78	A	89	THR	0	-0.024	-0.014	29.573	0.007	0.007	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.882	-0.944	31.218	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.054	-0.025	31.085	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	92	VAL	0	-0.030	-0.017	25.598	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	93	GLY	0	0.032	0.026	25.282	0.003	0.003	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.776	0.842	22.162	0.025	0.025	0.000	0.000	0.000	0.000
84	A	95	TYR	0	0.012	-0.005	20.790	0.007	0.007	0.000	0.000	0.000	0.000
85	A	96	MET	0	0.001	0.001	19.233	0.003	0.003	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.025	0.021	16.800	0.006	0.006	0.000	0.000	0.000	0.000
87	A	98	ARG	1	0.972	0.983	16.961	0.001	0.001	0.000	0.000	0.000	0.000
88	A	99	TYR	0	-0.046	-0.058	10.352	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	100	ALA	0	0.079	0.043	14.980	0.034	0.034	0.000	0.000	0.000	0.000
90	A	101	THR	0	-0.012	0.001	11.057	-0.079	-0.079	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.908	0.950	12.482	0.443	0.443	0.000	0.000	0.000	0.000
92	A	103	ASP	-1	-0.829	-0.909	10.972	-0.368	-0.368	0.000	0.000	0.000	0.000
93	A	104	ASN	0	-0.013	-0.018	12.908	0.054	0.054	0.000	0.000	0.000	0.000
94	A	105	LYS	1	0.983	0.984	14.605	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.957	-0.967	15.067	0.201	0.201	0.000	0.000	0.000	0.000
96	A	107	GLU	-1	-0.932	-0.959	15.272	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	108	GLN	0	-0.007	-0.004	11.562	0.073	0.073	0.000	0.000	0.000	0.000
98	A	109	THR	0	-0.061	-0.050	13.975	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	110	LEU	0	0.029	0.021	11.662	0.003	0.003	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.933	0.968	14.304	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	112	LEU	0	0.010	0.012	15.564	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.769	-0.843	17.899	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	114	ILE	0	-0.008	-0.007	20.183	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.010	0.002	22.862	0.020	0.020	0.000	0.000	0.000	0.000
105	A	116	TYR	0	0.005	-0.029	25.618	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.937	0.965	28.722	0.040	0.040	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.879	-0.930	28.626	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	119	ALA	0	-0.039	-0.020	27.191	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	120	PRO	0	0.006	0.011	24.394	0.006	0.006	0.000	0.000	0.000	0.000
110	A	121	LYS	1	0.946	0.988	27.698	0.093	0.093	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.811	-0.919	27.873	-0.146	-0.146	0.000	0.000	0.000	0.000
112	A	123	SER	0	-0.035	-0.018	28.363	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.873	-0.970	27.037	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	125	VAL	0	-0.027	-0.006	22.803	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	126	ASN	0	-0.015	-0.004	20.560	0.020	0.020	0.000	0.000	0.000	0.000
116	A	127	VAL	0	-0.015	-0.018	19.790	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	128	ILE	0	0.014	0.017	14.475	0.011	0.011	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.912	-0.958	13.079	-0.496	-0.496	0.000	0.000	0.000	0.000
119	A	130	GLY	0	-0.070	-0.037	15.271	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	131	MET	0	-0.047	-0.015	11.527	0.000	0.000	0.000	0.000	0.000	0.000
121	A	132	ARG	1	0.825	0.906	16.969	0.193	0.193	0.000	0.000	0.000	0.000
122	A	133	ILE	0	-0.019	-0.007	14.688	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.020	0.010	18.800	0.020	0.020	0.000	0.000	0.000	0.000
124	A	135	LYS	1	0.914	0.998	19.668	0.121	0.121	0.000	0.000	0.000	0.000
125	A	136	ILE	0	0.055	0.027	17.852	0.005	0.005	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.798	-0.887	21.003	-0.098	-0.098	0.000	0.000	0.000	0.000
127	A	138	ARG	1	0.885	0.962	23.064	0.105	0.105	0.000	0.000	0.000	0.000
128	A	139	ILE	0	-0.044	-0.022	17.032	0.008	0.008	0.000	0.000	0.000	0.000
129	A	140	ILE	0	0.020	0.006	20.560	0.014	0.014	0.000	0.000	0.000	0.000
130	A	141	ASP	-1	-0.835	-0.912	22.339	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	142	ASN	0	-0.007	-0.018	21.621	0.016	0.016	0.000	0.000	0.000	0.000
132	A	143	LYS	1	0.817	0.911	15.726	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	144	LEU	0	0.037	0.022	21.551	0.018	0.018	0.000	0.000	0.000	0.000
134	A	145	CYS	0	-0.004	0.013	24.945	0.008	0.008	0.000	0.000	0.000	0.000
135	A	146	ALA	0	-0.053	-0.033	21.938	0.008	0.008	0.000	0.000	0.000	0.000
136	A	147	CYS	0	-0.094	-0.049	22.344	0.012	0.012	0.000	0.000	0.000	0.000
137	A	148	PHE	0	-0.059	-0.030	24.366	0.011	0.011	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.787	-0.876	27.818	0.008	0.008	0.000	0.000	0.000	0.000
139	A	150	GLY	0	0.037	0.030	28.677	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.986	-0.995	29.652	0.007	0.007	0.000	0.000	0.000	0.000
141	A	152	HIS	0	-0.079	-0.041	26.803	0.007	0.007	0.000	0.000	0.000	0.000
142	A	153	THR	0	-0.038	0.009	26.565	0.002	0.002	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.782	0.864	18.458	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	155	THR	0	0.031	0.015	23.363	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	156	LYS	1	0.879	0.934	15.896	-0.210	-0.210	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.077	0.036	17.204	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.827	0.889	12.301	-0.327	-0.327	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.769	-0.846	15.597	0.038	0.038	0.000	0.000	0.000	0.000
149	A	160	LEU	0	0.034	0.033	18.457	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	161	PHE	0	0.021	-0.004	10.965	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.731	-0.862	13.459	0.020	0.020	0.000	0.000	0.000	0.000
152	A	163	LEU	0	0.000	0.004	15.781	-0.037	-0.037	0.000	0.000	0.000	0.000
153	A	164	HIS	0	-0.057	-0.022	17.730	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	165	PHE	0	0.030	0.012	12.823	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.044	-0.039	16.370	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.025	-0.011	18.810	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	168	LYS	1	0.949	0.975	17.490	-0.067	-0.067	0.000	0.000	0.000	0.000
158	A	169	HIS	0	-0.049	-0.027	15.411	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	170	TYR	0	-0.049	-0.039	15.312	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	171	GLU	-1	-0.906	-0.952	21.186	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.901	-0.957	23.329	-0.103	-0.103	0.000	0.000	0.000	0.000
162	A	173	HIS	1	0.746	0.857	22.601	0.118	0.118	0.000	0.000	0.000	0.000
163	A	174	PHE	0	0.011	0.020	22.556	0.003	0.003	0.000	0.000	0.000	0.000
164	A	175	ASN	0	0.037	0.025	27.247	0.005	0.005	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.025	-0.007	30.769	0.004	0.004	0.000	0.000	0.000	0.000
166	A	177	ASP	-1	-0.862	-0.944	31.552	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	178	LEU	0	0.029	0.012	26.079	0.005	0.005	0.000	0.000	0.000	0.000
168	A	179	ALA	0	0.012	0.008	28.481	0.007	0.007	0.000	0.000	0.000	0.000
169	A	180	SER	0	-0.067	-0.029	29.631	0.010	0.010	0.000	0.000	0.000	0.000
170	A	181	ARG	1	0.787	0.868	28.266	0.018	0.018	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.015	0.021	23.592	0.008	0.008	0.000	0.000	0.000	0.000
172	A	183	LYS	1	0.936	0.964	27.615	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	184	ASP	-1	-0.915	-0.967	30.167	0.040	0.040	0.000	0.000	0.000	0.000
174	A	185	PHE	0	-0.016	-0.011	23.243	0.008	0.008	0.000	0.000	0.000	0.000
175	A	186	SER	0	-0.059	-0.045	26.100	0.011	0.011	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.862	0.946	27.871	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	188	ASP	-1	-0.921	-0.965	30.723	0.084	0.084	0.000	0.000	0.000	0.000
178	A	189	PRO	0	0.030	0.003	27.629	0.007	0.007	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.854	-0.928	27.598	0.128	0.128	0.000	0.000	0.000	0.000
180	A	191	LYS	1	0.871	0.942	29.346	-0.077	-0.077	0.000	0.000	0.000	0.000
181	A	192	LEU	0	-0.011	0.009	24.706	0.008	0.008	0.000	0.000	0.000	0.000
182	A	193	VAL	0	0.026	0.006	24.539	0.015	0.015	0.000	0.000	0.000	0.000
183	A	194	SER	0	-0.042	-0.034	25.356	0.016	0.016	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.917	-0.951	26.382	0.120	0.120	0.000	0.000	0.000	0.000
185	A	196	TYR	0	-0.025	-0.022	21.155	0.008	0.008	0.000	0.000	0.000	0.000
186	A	197	LEU	0	0.006	0.020	21.458	0.034	0.034	0.000	0.000	0.000	0.000
187	A	198	VAL	0	-0.016	-0.028	21.589	0.033	0.033	0.000	0.000	0.000	0.000
188	A	199	ASP	-1	-0.799	-0.914	18.449	0.291	0.291	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.036	0.018	16.465	0.042	0.042	0.000	0.000	0.000	0.000
190	A	201	LYS	1	0.876	0.939	16.509	-0.369	-0.369	0.000	0.000	0.000	0.000
191	A	202	LEU	0	-0.004	-0.016	17.385	0.049	0.049	0.000	0.000	0.000	0.000
192	A	203	ASP	-1	-0.789	-0.853	12.585	0.527	0.527	0.000	0.000	0.000	0.000
193	A	204	ALA	0	-0.002	-0.002	10.671	0.057	0.057	0.000	0.000	0.000	0.000
194	A	205	LEU	0	-0.076	-0.041	6.801	0.274	0.274	0.000	0.000	0.000	0.000
195	A	206	LEU	0	0.003	-0.008	9.385	0.005	0.005	0.000	0.000	0.000	0.000
196	A	207	ASN	0	-0.082	-0.029	12.124	0.166	0.166	0.000	0.000	0.000	0.000
197	A	208	GLN	0	-0.003	0.003	9.706	-0.238	-0.238	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.054	-0.032	8.042	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	210	MET	0	-0.040	-0.001	11.322	-0.124	-0.124	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.813	-0.889	14.748	0.311	0.311	0.000	0.000	0.000	0.000
201	A	212	LEU	0	-0.059	-0.025	18.131	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.882	-0.960	20.539	0.248	0.248	0.000	0.000	0.000	0.000
203	A	214	GLU	-1	-0.935	-0.962	19.359	0.194	0.194	0.000	0.000	0.000	0.000
204	A	215	THR	0	-0.032	-0.017	18.252	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	216	ALA	0	-0.011	-0.014	20.550	-0.029	-0.029	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.027	-0.001	23.684	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.867	-0.938	21.086	0.100	0.100	0.000	0.000	0.000	0.000
208	A	219	LEU	0	0.000	0.000	21.746	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	220	GLY	0	0.052	0.039	23.819	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	221	VAL	0	-0.051	-0.030	27.229	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	222	MET	0	-0.012	-0.007	20.854	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	223	ALA	0	0.037	0.031	26.525	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	224	GLN	0	-0.021	-0.014	27.854	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	225	LEU	0	-0.042	-0.025	28.971	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	226	ILE	0	0.029	0.024	25.227	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	227	HIS	0	-0.007	-0.007	29.828	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	228	LYS	1	0.909	0.953	32.529	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.941	0.971	31.472	0.027	0.027	0.000	0.000	0.000	0.000
219	A	230	LEU	0	-0.006	-0.008	30.543	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	231	GLU	-1	-0.927	-0.971	34.859	0.001	0.001	0.000	0.000	0.000	0.000
221	A	232	LYS	1	0.851	0.944	37.486	0.007	0.007	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.073	-0.020	38.574	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.948	-0.972	37.486	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	235	HIS	0	-0.007	-0.009	38.265	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	236	HIS	0	-0.015	0.001	34.952	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:LEU)