FMO DATABASE

FMODB ID: 53K3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2842424.541323
FMO2-HF: Nuclear repulsion	2751143.760023
FMO2-HF: Total energy	-91280.7813
FMO2-MP2: Total energy	-91546.003223

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.
-7.726	-1.652	6.872	-3.648	-9.299	-0.013

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 : -0.005

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	-0.866	-0.948	3.079	-3.272	-0.946	0.126	-1.185	-1.267	-0.002
4	A	15	GLN	0	-0.048	-0.025	5.568	0.108	0.108	0.000	0.000	0.000	0.000
5	A	16	ALA	0	0.073	0.038	2.371	-0.137	-0.594	2.512	-0.603	-1.453	0.000
6	A	17	LEU	0	-0.003	0.009	2.297	-2.780	-1.104	2.130	-0.851	-2.955	-0.002
7	A	18	ASN	0	-0.050	-0.049	3.622	0.074	0.214	0.025	0.123	-0.289	0.000
8	A	19	HIS	0	-0.002	0.020	5.500	0.088	0.088	0.000	0.000	0.000	0.000
9	A	20	GLU	-1	-0.780	-0.864	3.530	-2.834	-2.101	0.027	-0.235	-0.524	-0.001
10	A	21	LYS	1	0.853	0.925	5.870	0.702	0.702	0.000	0.000	0.000	0.000
11	A	22	LEU	0	0.000	0.000	7.984	0.102	0.102	0.000	0.000	0.000	0.000
12	A	23	MET	0	-0.012	0.005	6.616	0.098	0.098	0.000	0.000	0.000	0.000
13	A	24	ARG	1	0.895	0.929	6.818	0.969	0.969	0.000	0.000	0.000	0.000
14	A	25	ALA	0	-0.030	0.001	10.829	0.057	0.057	0.000	0.000	0.000	0.000
15	A	26	ILE	0	0.004	-0.006	13.387	0.049	0.049	0.000	0.000	0.000	0.000
16	A	27	VAL	0	0.007	-0.004	13.430	0.034	0.034	0.000	0.000	0.000	0.000
17	A	28	LYS	1	0.879	0.922	13.101	0.396	0.396	0.000	0.000	0.000	0.000
18	A	29	ASN	0	-0.041	0.002	16.394	0.037	0.037	0.000	0.000	0.000	0.000
19	A	30	LEU	0	0.012	-0.008	18.339	0.023	0.023	0.000	0.000	0.000	0.000
20	A	31	ALA	0	0.026	0.039	18.996	0.016	0.016	0.000	0.000	0.000	0.000
21	A	32	ASP	-1	-0.829	-0.877	20.899	-0.134	-0.134	0.000	0.000	0.000	0.000
22	A	33	THR	0	-0.081	-0.047	23.070	0.018	0.018	0.000	0.000	0.000	0.000
23	A	34	PRO	0	-0.002	-0.036	24.705	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	35	MET	0	-0.035	0.018	21.111	0.006	0.006	0.000	0.000	0.000	0.000
25	A	36	VAL	0	-0.001	0.006	21.118	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	37	LEU	0	0.000	0.012	13.296	0.013	0.013	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.888	0.918	17.443	0.065	0.065	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.074	0.030	16.014	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.790	-0.875	12.101	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	41	THR	0	0.001	-0.025	9.669	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	42	ALA	0	-0.013	0.016	11.531	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	43	LEU	0	-0.003	0.002	12.946	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	44	TYR	0	-0.053	-0.041	3.418	-0.982	-0.166	0.047	-0.283	-0.580	-0.002
34	A	45	LEU	0	-0.045	-0.036	7.805	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	46	GLY	0	-0.041	-0.022	10.274	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	47	TYR	0	-0.021	-0.032	12.818	0.034	0.034	0.000	0.000	0.000	0.000
37	A	48	GLY	0	0.044	0.042	10.145	0.042	0.042	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.018	-0.003	9.875	0.014	0.014	0.000	0.000	0.000	0.000
39	A	50	ASN	0	-0.010	-0.006	8.440	-0.166	-0.166	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.820	0.888	6.976	0.038	0.038	0.000	0.000	0.000	0.000
41	A	52	PHE	0	0.000	0.012	2.546	-1.144	-0.311	2.006	-0.613	-2.225	-0.006
42	A	53	SER	0	0.002	-0.032	5.292	0.180	0.187	-0.001	-0.001	-0.006	0.000
43	A	54	GLU	-1	-0.799	-0.890	6.983	0.249	0.249	0.000	0.000	0.000	0.000
44	A	55	ASP	-1	-0.767	-0.848	9.243	0.022	0.022	0.000	0.000	0.000	0.000
45	A	56	LEU	0	-0.009	-0.002	12.179	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.861	-0.917	14.538	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	58	PHE	0	-0.008	-0.029	16.860	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.797	-0.877	20.084	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	60	CYS	0	-0.041	-0.034	23.551	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	61	HIS	0	0.080	0.049	26.063	0.010	0.010	0.000	0.000	0.000	0.000
51	A	62	LYS	1	0.879	0.934	29.014	0.080	0.080	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.859	0.920	28.599	0.038	0.038	0.000	0.000	0.000	0.000
53	A	64	ILE	0	0.024	0.009	24.095	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	65	ASN	0	0.012	0.008	27.773	0.004	0.004	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.049	0.030	20.787	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	67	LEU	0	0.040	0.010	22.752	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	68	GLY	0	-0.003	0.003	23.667	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	69	ARG	1	0.789	0.867	21.936	0.134	0.134	0.000	0.000	0.000	0.000
59	A	70	VAL	0	0.041	0.015	17.598	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	71	LYS	1	0.946	0.968	19.145	0.060	0.060	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.068	-0.037	21.393	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	73	ALA	0	-0.035	-0.011	16.924	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	74	ILE	0	0.002	0.009	15.849	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	75	PRO	0	-0.017	0.016	11.930	0.011	0.011	0.000	0.000	0.000	0.000
65	A	76	ASN	0	0.042	-0.001	14.669	0.015	0.015	0.000	0.000	0.000	0.000
66	A	77	GLY	0	-0.008	-0.009	13.653	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	78	ILE	0	-0.018	0.014	10.360	0.007	0.007	0.000	0.000	0.000	0.000
68	A	79	ILE	0	-0.010	0.000	14.445	0.015	0.015	0.000	0.000	0.000	0.000
69	A	80	LEU	0	-0.015	-0.004	17.083	0.007	0.007	0.000	0.000	0.000	0.000
70	A	81	ASN	0	-0.057	-0.047	18.657	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	82	ASP	-1	-0.841	-0.945	20.059	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	83	ILE	0	-0.075	-0.035	19.915	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	84	HIS	0	0.051	0.040	21.798	0.004	0.004	0.000	0.000	0.000	0.000
74	A	85	ILE	0	0.016	-0.001	23.030	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.860	0.934	22.005	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	87	LYS	1	0.933	0.961	25.577	0.010	0.010	0.000	0.000	0.000	0.000
77	A	88	ASP	-1	-0.813	-0.869	26.452	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	89	THR	0	-0.004	-0.014	28.907	0.006	0.006	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.891	-0.943	30.644	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	91	SER	0	-0.025	-0.015	30.966	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.004	0.012	25.276	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	93	GLY	0	0.009	0.021	25.430	0.004	0.004	0.000	0.000	0.000	0.000
83	A	94	ARG	1	0.811	0.858	21.750	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	95	TYR	0	-0.029	-0.054	20.386	0.006	0.006	0.000	0.000	0.000	0.000
85	A	96	MET	0	-0.010	0.004	18.478	0.010	0.010	0.000	0.000	0.000	0.000
86	A	97	VAL	0	0.016	0.015	15.652	0.004	0.004	0.000	0.000	0.000	0.000
87	A	98	ARG	1	0.884	0.948	15.918	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	99	TYR	0	-0.016	-0.046	9.183	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	100	ALA	0	0.084	0.063	14.996	0.028	0.028	0.000	0.000	0.000	0.000
90	A	101	THR	0	-0.041	-0.045	10.433	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.821	0.882	11.206	0.397	0.397	0.000	0.000	0.000	0.000
92	A	103	ASP	-1	-0.768	-0.850	10.671	-0.327	-0.327	0.000	0.000	0.000	0.000
93	A	104	ASN	0	0.005	-0.008	12.465	0.034	0.034	0.000	0.000	0.000	0.000
94	A	105	LYS	1	0.983	0.991	14.347	-0.089	-0.089	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.947	-0.959	13.762	0.236	0.236	0.000	0.000	0.000	0.000
96	A	107	GLU	-1	-0.853	-0.902	15.167	0.001	0.001	0.000	0.000	0.000	0.000
97	A	108	GLN	0	-0.005	0.005	10.993	0.082	0.082	0.000	0.000	0.000	0.000
98	A	109	THR	0	-0.036	-0.039	13.031	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.002	0.011	10.905	0.020	0.020	0.000	0.000	0.000	0.000
100	A	111	LYS	1	0.797	0.881	13.356	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	112	LEU	0	-0.002	0.008	14.972	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	113	GLU	-1	-0.801	-0.867	17.537	0.008	0.008	0.000	0.000	0.000	0.000
103	A	114	ILE	0	-0.002	-0.005	20.033	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	115	SER	0	0.016	0.015	22.750	0.013	0.013	0.000	0.000	0.000	0.000
105	A	116	TYR	0	-0.021	-0.030	25.660	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	117	ARG	1	0.942	0.967	28.739	0.024	0.024	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.861	-0.932	28.756	-0.036	-0.036	0.000	0.000	0.000	0.000
108	A	119	ALA	0	-0.018	0.010	27.235	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	120	PRO	0	-0.014	-0.006	24.387	0.003	0.003	0.000	0.000	0.000	0.000
110	A	121	LYS	1	0.974	0.986	27.711	0.073	0.073	0.000	0.000	0.000	0.000
111	A	122	GLU	-1	-0.775	-0.896	28.084	-0.109	-0.109	0.000	0.000	0.000	0.000
112	A	123	SER	0	-0.091	-0.041	29.500	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.780	-0.875	26.983	-0.074	-0.074	0.000	0.000	0.000	0.000
114	A	125	VAL	0	-0.043	-0.001	23.327	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	126	ASN	0	0.001	0.007	21.045	0.018	0.018	0.000	0.000	0.000	0.000
116	A	127	VAL	0	-0.012	-0.018	20.292	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	128	ILE	0	0.022	0.017	15.208	0.006	0.006	0.000	0.000	0.000	0.000
118	A	129	GLU	-1	-0.883	-0.946	13.214	-0.389	-0.389	0.000	0.000	0.000	0.000
119	A	130	GLY	0	-0.033	0.001	15.389	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	131	MET	0	-0.022	-0.006	11.954	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	132	ARG	1	0.815	0.883	17.193	0.140	0.140	0.000	0.000	0.000	0.000
122	A	133	ILE	0	-0.016	-0.005	15.147	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.042	0.021	19.286	0.014	0.014	0.000	0.000	0.000	0.000
124	A	135	LYS	1	0.822	0.921	20.192	0.101	0.101	0.000	0.000	0.000	0.000
125	A	136	ILE	0	0.041	0.026	18.091	0.007	0.007	0.000	0.000	0.000	0.000
126	A	137	GLU	-1	-0.795	-0.881	21.277	-0.085	-0.085	0.000	0.000	0.000	0.000
127	A	138	ARG	1	0.810	0.887	23.636	0.079	0.079	0.000	0.000	0.000	0.000
128	A	139	ILE	0	-0.029	-0.010	17.394	0.008	0.008	0.000	0.000	0.000	0.000
129	A	140	ILE	0	0.031	0.017	21.035	0.012	0.012	0.000	0.000	0.000	0.000
130	A	141	ASP	-1	-0.822	-0.906	22.675	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	142	ASN	0	-0.051	-0.032	21.885	0.009	0.009	0.000	0.000	0.000	0.000
132	A	143	LYS	1	0.741	0.851	15.754	0.000	0.000	0.000	0.000	0.000	0.000
133	A	144	LEU	0	0.002	0.007	21.862	0.013	0.013	0.000	0.000	0.000	0.000
134	A	145	CYS	0	0.012	0.010	25.394	0.008	0.008	0.000	0.000	0.000	0.000
135	A	146	ALA	0	-0.043	-0.018	22.118	0.007	0.007	0.000	0.000	0.000	0.000
136	A	147	CYS	0	-0.055	-0.035	22.341	0.009	0.009	0.000	0.000	0.000	0.000
137	A	148	PHE	0	-0.088	-0.034	24.473	0.008	0.008	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.771	-0.881	27.939	0.008	0.008	0.000	0.000	0.000	0.000
139	A	150	GLY	0	0.060	0.046	29.039	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	151	GLU	-1	-0.985	-1.003	30.087	0.013	0.013	0.000	0.000	0.000	0.000
141	A	152	HIS	0	-0.089	-0.045	26.123	0.003	0.003	0.000	0.000	0.000	0.000
142	A	153	THR	0	-0.015	0.018	26.602	0.004	0.004	0.000	0.000	0.000	0.000
143	A	154	ARG	1	0.735	0.821	17.685	-0.049	-0.049	0.000	0.000	0.000	0.000
144	A	155	THR	0	0.012	0.003	23.855	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	156	LYS	1	0.792	0.895	15.518	-0.241	-0.241	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.064	0.027	17.827	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.744	0.827	11.169	-0.338	-0.338	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.770	-0.838	15.786	0.034	0.034	0.000	0.000	0.000	0.000
149	A	160	LEU	0	0.043	0.031	18.567	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	161	PHE	0	0.034	-0.001	11.438	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.740	-0.861	13.591	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	163	LEU	0	-0.001	-0.006	15.987	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	164	HIS	0	-0.047	-0.016	18.112	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	165	PHE	0	0.030	0.010	13.525	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.046	-0.037	16.834	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	167	ALA	0	-0.018	-0.014	19.124	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	168	LYS	1	0.814	0.880	18.766	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	169	HIS	0	-0.053	-0.020	16.219	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	170	TYR	0	-0.067	-0.042	15.544	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	171	GLU	-1	-0.882	-0.949	21.479	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	172	GLU	-1	-0.843	-0.913	23.978	-0.099	-0.099	0.000	0.000	0.000	0.000
162	A	173	HIS	1	0.709	0.829	22.974	0.104	0.104	0.000	0.000	0.000	0.000
163	A	174	PHE	0	-0.002	-0.001	22.497	0.005	0.005	0.000	0.000	0.000	0.000
164	A	175	ASN	0	0.029	0.012	27.355	0.006	0.006	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.023	-0.007	30.860	0.003	0.003	0.000	0.000	0.000	0.000
166	A	177	ASP	-1	-0.832	-0.907	31.620	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	178	LEU	0	0.021	0.014	26.334	0.004	0.004	0.000	0.000	0.000	0.000
168	A	179	ALA	0	0.027	0.011	28.412	0.005	0.005	0.000	0.000	0.000	0.000
169	A	180	SER	0	-0.035	-0.010	29.788	0.006	0.006	0.000	0.000	0.000	0.000
170	A	181	ARG	1	0.689	0.801	28.699	0.014	0.014	0.000	0.000	0.000	0.000
171	A	182	LEU	0	0.025	0.022	23.912	0.007	0.007	0.000	0.000	0.000	0.000
172	A	183	LYS	1	0.833	0.933	27.841	0.001	0.001	0.000	0.000	0.000	0.000
173	A	184	ASP	-1	-0.853	-0.926	30.716	0.035	0.035	0.000	0.000	0.000	0.000
174	A	185	PHE	0	0.002	0.008	23.285	0.005	0.005	0.000	0.000	0.000	0.000
175	A	186	SER	0	-0.019	-0.040	26.392	0.008	0.008	0.000	0.000	0.000	0.000
176	A	187	LYS	1	0.744	0.863	28.329	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	188	ASP	-1	-0.891	-0.943	30.543	0.072	0.072	0.000	0.000	0.000	0.000
178	A	189	PRO	0	0.031	0.010	27.540	0.007	0.007	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.844	-0.919	27.591	0.106	0.106	0.000	0.000	0.000	0.000
180	A	191	LYS	1	0.812	0.903	29.336	-0.073	-0.073	0.000	0.000	0.000	0.000
181	A	192	LEU	0	0.008	0.007	24.756	0.009	0.009	0.000	0.000	0.000	0.000
182	A	193	VAL	0	-0.001	-0.006	24.325	0.015	0.015	0.000	0.000	0.000	0.000
183	A	194	SER	0	-0.062	-0.055	25.371	0.016	0.016	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.867	-0.908	26.311	0.102	0.102	0.000	0.000	0.000	0.000
185	A	196	TYR	0	-0.013	-0.015	21.356	0.006	0.006	0.000	0.000	0.000	0.000
186	A	197	LEU	0	0.001	0.015	21.565	0.035	0.035	0.000	0.000	0.000	0.000
187	A	198	VAL	0	-0.020	-0.023	21.683	0.029	0.029	0.000	0.000	0.000	0.000
188	A	199	ASP	-1	-0.781	-0.901	18.848	0.276	0.276	0.000	0.000	0.000	0.000
189	A	200	VAL	0	0.024	0.003	16.438	0.045	0.045	0.000	0.000	0.000	0.000
190	A	201	LYS	1	0.926	0.965	16.234	-0.265	-0.265	0.000	0.000	0.000	0.000
191	A	202	LEU	0	-0.017	-0.005	16.997	0.051	0.051	0.000	0.000	0.000	0.000
192	A	203	ASP	-1	-0.767	-0.846	12.438	0.499	0.499	0.000	0.000	0.000	0.000
193	A	204	ALA	0	0.016	0.006	10.343	0.037	0.037	0.000	0.000	0.000	0.000
194	A	205	LEU	0	-0.078	-0.026	6.435	0.334	0.334	0.000	0.000	0.000	0.000
195	A	206	LEU	0	-0.020	-0.022	9.538	-0.107	-0.107	0.000	0.000	0.000	0.000
196	A	207	ASN	0	-0.014	-0.010	12.326	0.156	0.156	0.000	0.000	0.000	0.000
197	A	208	GLN	0	-0.043	-0.021	9.336	-0.211	-0.211	0.000	0.000	0.000	0.000
198	A	209	ILE	0	-0.068	-0.036	7.748	0.030	0.030	0.000	0.000	0.000	0.000
199	A	210	MET	0	-0.032	0.008	11.132	-0.114	-0.114	0.000	0.000	0.000	0.000
200	A	211	ASP	-1	-0.821	-0.890	14.576	0.244	0.244	0.000	0.000	0.000	0.000
201	A	212	LEU	0	-0.056	-0.003	17.812	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.844	-0.944	20.006	0.208	0.208	0.000	0.000	0.000	0.000
203	A	214	GLU	-1	-0.954	-0.977	19.077	0.120	0.120	0.000	0.000	0.000	0.000
204	A	215	THR	0	-0.057	-0.051	18.386	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	216	ALA	0	-0.017	-0.012	20.660	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	217	LEU	0	-0.012	0.004	24.090	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	218	GLU	-1	-0.774	-0.871	20.895	0.045	0.045	0.000	0.000	0.000	0.000
208	A	219	LEU	0	0.008	0.005	22.139	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	220	GLY	0	0.078	0.054	24.621	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	221	VAL	0	-0.068	-0.035	27.741	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	222	MET	0	-0.012	-0.004	21.495	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	223	ALA	0	0.041	0.027	27.184	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	224	GLN	0	0.010	0.002	28.534	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	225	LEU	0	-0.062	-0.025	29.569	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	226	ILE	0	0.054	0.026	25.646	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	227	HIS	0	0.018	0.016	30.176	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	228	LYS	1	0.895	0.951	32.671	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	229	LYS	1	0.824	0.895	32.232	0.030	0.030	0.000	0.000	0.000	0.000
219	A	230	LEU	0	-0.002	0.001	30.740	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	GLU	-1	-0.874	-0.963	35.230	0.002	0.002	0.000	0.000	0.000	0.000
221	A	232	LYS	1	0.858	0.942	37.809	0.013	0.013	0.000	0.000	0.000	0.000
222	A	233	LEU	0	-0.043	-0.013	38.921	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.812	-0.886	37.078	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	235	HIS	0	-0.021	-0.008	38.678	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	236	HIS	0	-0.044	-0.017	36.355	-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:12:LEU)