FMO DATABASE

FMODB ID: LNL19

Calculation Name: 4KK2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KK2

Chain ID: A

ChEMBL ID:

UniProt ID: Q7XYS8

Base Structure: X-ray

Registration Date: 2023-09-20

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	338
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5536505.137865
FMO2-HF: Nuclear repulsion	5399328.361632
FMO2-HF: Total energy	-137176.776233
FMO2-MP2: Total energy	-137576.976166

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:9:LEU)

Summations of interaction energy for fragment #1(A:9: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.
-12.904	-4.766	5.141	-3.663	-9.615	-0.02

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.083 / q_NPA : 0.033

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	11	SER	0	0.042	0.003	3.873	-2.286	-0.936	-0.005	-0.571	-0.774	0.002
4	A	12	GLN	0	0.016	0.012	2.631	-3.472	-0.739	1.767	-1.554	-2.945	-0.016
5	A	13	PHE	0	0.049	0.033	4.139	0.077	0.452	-0.001	-0.113	-0.262	0.000
6	A	14	MET	0	0.015	0.007	5.722	0.156	0.156	0.000	0.000	0.000	0.000
7	A	15	GLN	0	0.000	0.006	8.082	0.007	0.007	0.000	0.000	0.000	0.000
8	A	16	VAL	0	-0.022	-0.006	7.407	0.026	0.026	0.000	0.000	0.000	0.000
9	A	17	TYR	0	-0.041	-0.038	9.776	0.037	0.037	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.789	-0.904	12.187	0.065	0.065	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.062	-0.031	12.372	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	20	LEU	0	-0.029	-0.021	12.656	0.011	0.011	0.000	0.000	0.000	0.000
13	A	21	LYS	1	0.785	0.886	15.631	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	22	SER	0	0.027	0.013	17.629	0.011	0.011	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.811	-0.875	17.003	-0.248	-0.248	0.000	0.000	0.000	0.000
16	A	24	LEU	0	-0.024	-0.013	18.841	0.008	0.008	0.000	0.000	0.000	0.000
17	A	25	ILE	0	-0.029	0.000	21.752	0.007	0.007	0.000	0.000	0.000	0.000
18	A	26	HIS	0	-0.049	-0.039	22.747	0.019	0.019	0.000	0.000	0.000	0.000
19	A	27	ASP	-1	-0.790	-0.849	24.129	-0.122	-0.122	0.000	0.000	0.000	0.000
20	A	28	PRO	0	-0.005	-0.011	25.508	0.007	0.007	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.094	-0.044	27.580	0.003	0.003	0.000	0.000	0.000	0.000
22	A	30	PHE	0	-0.048	-0.023	29.213	0.005	0.005	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.938	-0.954	30.519	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	32	PHE	0	-0.019	-0.016	26.504	0.005	0.005	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.754	-0.847	31.147	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	34	ASP	-1	-0.839	-0.918	31.224	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.925	-0.963	31.105	0.017	0.017	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.064	-0.069	31.340	0.001	0.001	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.811	0.903	26.304	0.024	0.024	0.000	0.000	0.000	0.000
30	A	38	GLN	0	0.022	0.023	26.742	0.010	0.010	0.000	0.000	0.000	0.000
31	A	39	TRP	0	-0.111	-0.065	27.814	0.012	0.012	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.002	-0.011	24.142	0.005	0.005	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.881	-0.939	21.895	0.015	0.015	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.874	0.920	22.546	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	43	MET	0	-0.029	0.017	24.213	0.011	0.011	0.000	0.000	0.000	0.000
36	A	44	ILE	0	0.016	0.025	18.855	0.004	0.004	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.775	-0.860	19.002	0.076	0.076	0.000	0.000	0.000	0.000
38	A	46	TYR	0	-0.088	-0.059	20.258	0.026	0.026	0.000	0.000	0.000	0.000
39	A	47	THR	0	-0.043	-0.050	22.074	0.008	0.008	0.000	0.000	0.000	0.000
40	A	48	VAL	0	-0.025	-0.005	15.950	0.003	0.003	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.001	0.015	14.918	0.013	0.013	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.017	0.027	15.295	0.058	0.058	0.000	0.000	0.000	0.000
43	A	51	GLY	0	-0.023	-0.035	15.954	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.935	0.948	13.861	-0.223	-0.223	0.000	0.000	0.000	0.000
45	A	53	MET	0	0.022	0.033	10.284	0.031	0.031	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.025	0.020	10.539	-0.057	-0.057	0.000	0.000	0.000	0.000
47	A	55	ARG	1	0.881	0.966	11.300	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	56	GLY	0	0.026	0.020	10.278	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	57	TYR	0	-0.015	-0.023	5.632	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	58	SER	0	0.014	-0.008	6.981	-0.173	-0.173	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.028	0.027	8.908	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.000	-0.002	2.451	-0.552	-0.379	1.465	-0.288	-1.350	-0.001
53	A	61	ASP	-1	-0.912	-0.954	4.957	-0.731	-0.624	-0.001	-0.005	-0.101	0.000
54	A	62	SER	0	-0.031	-0.050	6.261	0.028	0.028	0.000	0.000	0.000	0.000
55	A	63	TYR	0	-0.028	-0.042	6.596	0.078	0.078	0.000	0.000	0.000	0.000
56	A	64	GLN	0	0.011	0.004	3.095	-2.293	-0.903	0.192	-0.605	-0.976	-0.005
57	A	65	LEU	0	-0.074	-0.041	6.493	0.122	0.122	0.000	0.000	0.000	0.000
58	A	66	LEU	0	-0.059	-0.028	9.639	0.089	0.089	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.755	0.882	7.960	1.136	1.136	0.000	0.000	0.000	0.000
60	A	68	GLY	0	-0.040	-0.016	9.766	0.073	0.073	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.936	-0.969	9.002	-0.648	-0.648	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.932	-0.963	5.165	-1.325	-1.325	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.055	-0.018	2.500	-0.433	0.245	0.645	-0.200	-1.123	0.000
64	A	72	THR	0	0.017	-0.018	5.176	-0.123	-0.041	-0.001	-0.001	-0.079	0.000
65	A	73	ASP	-1	-0.876	-0.957	6.517	-1.251	-1.251	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.851	-0.922	7.547	-0.647	-0.647	0.000	0.000	0.000	0.000
67	A	75	GLU	-1	-0.698	-0.797	6.682	-1.087	-1.087	0.000	0.000	0.000	0.000
68	A	76	ILE	0	0.023	0.034	2.398	-1.528	-0.318	1.081	-0.323	-1.969	0.000
69	A	77	PHE	0	-0.002	0.005	4.611	0.172	0.212	-0.001	-0.003	-0.036	0.000
70	A	78	LEU	0	-0.014	-0.014	8.033	0.151	0.151	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.041	-0.020	5.349	0.081	0.081	0.000	0.000	0.000	0.000
72	A	80	SER	0	-0.011	-0.022	5.260	0.136	0.136	0.000	0.000	0.000	0.000
73	A	81	ALA	0	-0.028	-0.008	7.496	0.183	0.183	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.020	0.013	10.961	0.096	0.096	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.027	0.007	9.879	0.070	0.070	0.000	0.000	0.000	0.000
76	A	84	TRP	0	-0.023	-0.041	9.112	0.147	0.147	0.000	0.000	0.000	0.000
77	A	85	CYS	0	-0.052	-0.018	12.600	0.061	0.061	0.000	0.000	0.000	0.000
78	A	86	ILE	0	0.009	0.009	13.536	0.040	0.040	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.826	-0.926	12.634	0.067	0.067	0.000	0.000	0.000	0.000
80	A	88	TRP	0	-0.022	-0.016	14.282	0.025	0.025	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.010	-0.001	18.208	0.016	0.016	0.000	0.000	0.000	0.000
82	A	90	GLN	0	-0.022	-0.007	16.951	0.015	0.015	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.003	0.006	19.524	0.014	0.014	0.000	0.000	0.000	0.000
84	A	92	TYR	0	-0.070	-0.058	21.200	0.012	0.012	0.000	0.000	0.000	0.000
85	A	93	PHE	0	0.033	0.004	23.244	0.006	0.006	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.041	-0.030	21.503	0.009	0.009	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.007	0.005	24.671	0.009	0.009	0.000	0.000	0.000	0.000
88	A	96	LEU	0	-0.020	-0.012	26.943	0.002	0.002	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.820	-0.900	27.641	0.030	0.030	0.000	0.000	0.000	0.000
90	A	98	ASP	-1	-0.777	-0.859	27.830	0.064	0.064	0.000	0.000	0.000	0.000
91	A	99	ILE	0	-0.080	-0.033	30.354	0.001	0.001	0.000	0.000	0.000	0.000
92	A	100	MET	0	-0.087	-0.049	31.452	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.899	-0.930	33.117	0.033	0.033	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.868	-0.908	34.978	0.036	0.036	0.000	0.000	0.000	0.000
95	A	103	SER	0	0.019	0.013	30.338	0.004	0.004	0.000	0.000	0.000	0.000
96	A	104	HIS	0	0.013	-0.001	32.692	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.019	-0.023	28.974	0.002	0.002	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.855	0.889	24.086	-0.058	-0.058	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.847	0.915	17.871	-0.104	-0.104	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.006	0.018	22.810	0.018	0.018	0.000	0.000	0.000	0.000
101	A	109	GLN	0	-0.033	-0.007	23.947	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	110	PRO	0	0.044	0.013	27.145	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	111	CYS	0	-0.029	0.022	28.414	0.004	0.004	0.000	0.000	0.000	0.000
104	A	112	TRP	0	-0.010	-0.023	27.099	0.001	0.001	0.000	0.000	0.000	0.000
105	A	113	PHE	0	0.009	-0.008	29.133	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.722	0.847	32.321	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.017	0.009	29.159	0.002	0.002	0.000	0.000	0.000	0.000
108	A	116	PRO	0	0.005	-0.019	33.762	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	117	LYS	1	0.905	0.952	34.701	-0.037	-0.037	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.006	0.029	31.195	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	119	GLY	0	0.051	0.028	34.425	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	120	MET	0	0.050	-0.004	34.540	0.001	0.001	0.000	0.000	0.000	0.000
113	A	121	ILE	0	-0.030	0.003	32.681	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	122	ALA	0	0.025	0.015	30.522	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.034	0.016	30.075	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	124	ASN	0	-0.026	-0.014	31.175	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	125	ASP	-1	-0.743	-0.868	27.582	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.049	0.024	26.443	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	127	ILE	0	0.015	0.000	26.445	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.017	-0.004	26.243	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.014	-0.003	21.324	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.855	0.906	22.337	0.068	0.068	0.000	0.000	0.000	0.000
123	A	131	ASN	0	-0.036	-0.032	23.780	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	132	HIS	0	0.075	0.035	20.377	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	133	VAL	0	0.036	0.044	18.677	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	134	PRO	0	0.017	0.002	19.953	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	135	ARG	1	0.768	0.867	21.736	0.112	0.112	0.000	0.000	0.000	0.000
128	A	136	ILE	0	0.046	0.025	15.112	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.049	0.018	16.793	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.944	0.974	18.769	0.122	0.122	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.855	0.917	18.681	0.202	0.202	0.000	0.000	0.000	0.000
132	A	140	HIS	1	0.784	0.872	14.749	0.334	0.334	0.000	0.000	0.000	0.000
133	A	141	PHE	0	0.051	0.027	12.376	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.797	0.892	17.805	0.220	0.220	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.004	0.004	20.421	0.020	0.020	0.000	0.000	0.000	0.000
136	A	144	LYS	1	0.830	0.936	13.759	0.490	0.490	0.000	0.000	0.000	0.000
137	A	145	PRO	0	-0.003	-0.008	18.962	0.017	0.017	0.000	0.000	0.000	0.000
138	A	146	TYR	0	0.043	0.027	14.341	0.017	0.017	0.000	0.000	0.000	0.000
139	A	147	TYR	0	-0.021	-0.008	20.119	0.007	0.007	0.000	0.000	0.000	0.000
140	A	148	VAL	0	0.026	0.003	21.097	0.005	0.005	0.000	0.000	0.000	0.000
141	A	149	ASP	-1	-0.819	-0.913	21.230	-0.187	-0.187	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.020	-0.011	15.920	0.002	0.002	0.000	0.000	0.000	0.000
143	A	151	VAL	0	-0.061	-0.033	19.874	0.010	0.010	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.828	-0.918	22.703	-0.115	-0.115	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.018	0.009	18.130	0.012	0.012	0.000	0.000	0.000	0.000
146	A	154	PHE	0	0.001	-0.024	16.303	0.012	0.012	0.000	0.000	0.000	0.000
147	A	155	ASN	0	-0.055	-0.027	22.077	0.019	0.019	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.948	-0.971	25.246	-0.100	-0.100	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.025	-0.012	21.201	0.012	0.012	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.788	-0.843	24.141	-0.059	-0.059	0.000	0.000	0.000	0.000
151	A	159	PHE	0	0.017	0.011	25.529	0.012	0.012	0.000	0.000	0.000	0.000
152	A	160	GLN	0	-0.021	-0.011	25.448	0.007	0.007	0.000	0.000	0.000	0.000
153	A	161	THR	0	0.012	-0.004	24.260	0.009	0.009	0.000	0.000	0.000	0.000
154	A	162	ALA	0	-0.014	-0.010	26.870	0.010	0.010	0.000	0.000	0.000	0.000
155	A	163	SER	0	-0.036	-0.027	29.833	0.007	0.007	0.000	0.000	0.000	0.000
156	A	164	GLY	0	0.005	-0.020	29.816	0.004	0.004	0.000	0.000	0.000	0.000
157	A	165	GLN	0	-0.004	-0.008	29.360	0.007	0.007	0.000	0.000	0.000	0.000
158	A	166	MET	0	-0.025	0.006	31.270	0.005	0.005	0.000	0.000	0.000	0.000
159	A	167	ILE	0	-0.003	-0.017	33.119	0.003	0.003	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.851	-0.920	31.885	0.015	0.015	0.000	0.000	0.000	0.000
161	A	169	LEU	0	0.048	0.041	33.715	0.003	0.003	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.038	-0.028	36.525	0.002	0.002	0.000	0.000	0.000	0.000
163	A	171	THR	0	-0.064	-0.038	37.575	0.000	0.000	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.044	-0.051	36.054	0.002	0.002	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.001	0.011	37.120	0.002	0.002	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.049	-0.006	40.968	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	175	GLY	0	-0.024	-0.010	43.663	0.000	0.000	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.928	-0.967	46.627	0.011	0.011	0.000	0.000	0.000	0.000
169	A	177	LYN	0	0.043	0.050	44.363	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.832	-0.901	44.751	0.007	0.007	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.029	0.018	42.519	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	180	SER	0	-0.082	-0.058	44.409	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	181	LYS	1	0.844	0.934	43.097	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	182	TYR	0	-0.091	-0.041	39.636	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	183	SER	0	0.056	0.008	40.083	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	184	LEU	0	0.071	0.032	36.000	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.021	-0.010	36.370	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.030	0.001	37.315	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	187	HIS	0	0.040	0.010	31.657	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.980	0.994	31.652	0.024	0.024	0.000	0.000	0.000	0.000
181	A	189	ARG	1	0.865	0.923	31.268	0.015	0.015	0.000	0.000	0.000	0.000
182	A	190	ILE	0	0.052	0.026	31.225	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.043	0.033	27.195	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	192	GLN	0	-0.017	-0.008	27.113	0.002	0.002	0.000	0.000	0.000	0.000
185	A	193	TYR	0	-0.064	-0.040	26.585	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.857	0.942	26.949	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.037	-0.032	23.518	0.004	0.004	0.000	0.000	0.000	0.000
188	A	196	ALA	0	0.010	0.022	22.291	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	197	TYR	0	0.028	0.010	21.446	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	198	TYR	0	0.032	-0.016	18.970	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.037	-0.026	17.853	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	200	PHE	0	-0.036	0.002	16.989	0.001	0.001	0.000	0.000	0.000	0.000
193	A	201	TYR	0	0.053	0.020	16.993	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.042	0.022	16.855	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	203	PRO	0	0.009	-0.004	12.418	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	204	VAL	0	0.036	0.019	12.715	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.001	0.002	14.314	-0.031	-0.031	0.000	0.000	0.000	0.000
198	A	206	CYS	0	-0.019	-0.012	13.343	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	207	ALA	0	-0.019	-0.012	10.656	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	208	LEU	0	0.023	0.001	12.082	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	209	LEU	0	0.016	0.016	15.326	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	210	MET	0	-0.074	-0.018	9.065	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	211	PHE	0	-0.037	-0.014	12.141	-0.022	-0.022	0.000	0.000	0.000	0.000
204	A	212	GLY	0	-0.022	-0.004	14.036	0.016	0.016	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.905	-0.946	17.082	-0.236	-0.236	0.000	0.000	0.000	0.000
206	A	214	ASP	-1	-0.848	-0.931	19.213	-0.168	-0.168	0.000	0.000	0.000	0.000
207	A	215	LEU	0	0.009	-0.012	18.672	0.009	0.009	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.892	-0.919	22.403	-0.110	-0.110	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.740	0.852	24.291	0.149	0.149	0.000	0.000	0.000	0.000
210	A	218	HIS	0	-0.013	-0.008	19.293	0.000	0.000	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.010	0.001	22.737	0.002	0.002	0.000	0.000	0.000	0.000
212	A	220	GLU	-1	-0.822	-0.928	24.516	-0.128	-0.128	0.000	0.000	0.000	0.000
213	A	221	VAL	0	0.003	0.015	18.374	0.011	0.011	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.975	0.996	21.252	0.119	0.119	0.000	0.000	0.000	0.000
215	A	223	ASN	0	-0.008	-0.010	22.525	0.009	0.009	0.000	0.000	0.000	0.000
216	A	224	VAL	0	-0.002	-0.002	21.518	0.012	0.012	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.004	0.000	17.189	0.013	0.013	0.000	0.000	0.000	0.000
218	A	226	VAL	0	-0.001	0.006	21.127	0.013	0.013	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.866	-0.910	24.237	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	228	MET	0	-0.049	-0.014	19.078	0.012	0.012	0.000	0.000	0.000	0.000
221	A	229	GLY	0	0.026	0.005	21.996	0.014	0.014	0.000	0.000	0.000	0.000
222	A	230	THR	0	-0.044	-0.049	22.677	0.012	0.012	0.000	0.000	0.000	0.000
223	A	231	TYR	0	-0.073	-0.066	23.441	0.008	0.008	0.000	0.000	0.000	0.000
224	A	232	PHE	0	0.025	0.006	19.660	0.011	0.011	0.000	0.000	0.000	0.000
225	A	233	GLN	0	-0.001	0.003	23.807	0.014	0.014	0.000	0.000	0.000	0.000
226	A	234	VAL	0	-0.009	0.001	26.017	0.007	0.007	0.000	0.000	0.000	0.000
227	A	235	GLN	0	-0.022	-0.026	23.211	0.005	0.005	0.000	0.000	0.000	0.000
228	A	236	ASP	-1	-0.810	-0.891	23.952	0.109	0.109	0.000	0.000	0.000	0.000
229	A	237	ASP	-1	-0.757	-0.851	26.713	0.038	0.038	0.000	0.000	0.000	0.000
230	A	238	TYR	0	-0.034	-0.003	29.520	0.000	0.000	0.000	0.000	0.000	0.000
231	A	239	LEU	0	-0.003	-0.019	24.929	0.004	0.004	0.000	0.000	0.000	0.000
232	A	240	ASP	-1	-0.796	-0.883	28.992	0.085	0.085	0.000	0.000	0.000	0.000
233	A	241	CYS	0	-0.034	0.006	30.505	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	242	PHE	0	-0.006	-0.015	32.353	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	243	GLY	0	-0.002	0.013	29.071	0.003	0.003	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.014	0.008	29.411	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	245	PRO	0	0.061	0.027	28.594	0.013	0.013	0.000	0.000	0.000	0.000
238	A	246	GLU	-1	-0.911	-0.962	28.038	0.138	0.138	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.083	-0.030	24.617	0.020	0.020	0.000	0.000	0.000	0.000
240	A	248	ILE	0	-0.038	-0.029	23.886	0.026	0.026	0.000	0.000	0.000	0.000
241	A	249	GLY	0	-0.037	-0.004	24.115	0.008	0.008	0.000	0.000	0.000	0.000
242	A	250	LYS	1	0.808	0.888	25.375	-0.101	-0.101	0.000	0.000	0.000	0.000
243	A	251	ILE	0	0.008	-0.001	28.279	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	GLY	0	0.004	0.011	31.519	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	THR	0	-0.024	-0.029	32.154	0.000	0.000	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.772	-0.870	32.478	0.040	0.040	0.000	0.000	0.000	0.000
247	A	255	ILE	0	-0.037	-0.009	34.933	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	256	GLU	-1	-0.823	-0.931	38.236	0.052	0.052	0.000	0.000	0.000	0.000
249	A	257	ASP	-1	-0.842	-0.885	35.598	0.049	0.049	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.009	0.003	37.964	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	259	LYS	1	0.869	0.943	30.450	-0.046	-0.046	0.000	0.000	0.000	0.000
252	A	260	CYS	0	-0.022	-0.002	35.635	0.000	0.000	0.000	0.000	0.000	0.000
253	A	261	SER	0	-0.034	-0.025	34.025	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	262	TRP	0	0.001	-0.024	32.687	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	263	LEU	0	0.001	0.004	34.118	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	264	VAL	0	0.057	0.040	36.709	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	265	VAL	0	-0.045	-0.024	37.115	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	266	LYS	1	0.808	0.889	37.521	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	267	ALA	0	0.006	0.000	40.089	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	268	LEU	0	-0.046	-0.040	42.365	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	269	GLU	-1	-0.880	-0.912	41.120	0.006	0.006	0.000	0.000	0.000	0.000
262	A	270	LEU	0	-0.026	-0.015	42.091	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	ALA	0	-0.040	0.001	45.681	0.001	0.001	0.000	0.000	0.000	0.000
264	A	272	ASN	0	0.042	0.030	48.015	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	273	GLU	-1	-0.872	-0.960	51.250	0.012	0.012	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.950	-0.968	53.365	0.020	0.020	0.000	0.000	0.000	0.000
267	A	275	GLN	0	0.052	0.035	48.319	0.000	0.000	0.000	0.000	0.000	0.000
268	A	276	LYS	1	0.996	1.007	48.514	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	277	LYS	1	0.811	0.887	49.374	-0.018	-0.018	0.000	0.000	0.000	0.000
270	A	278	THR	0	-0.010	-0.012	48.160	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	LEU	0	0.014	0.005	43.519	0.002	0.002	0.000	0.000	0.000	0.000
272	A	280	HIS	0	-0.044	-0.044	46.437	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	281	GLU	-1	-0.847	-0.894	48.518	0.019	0.019	0.000	0.000	0.000	0.000
274	A	282	ASN	0	-0.071	-0.042	46.743	0.003	0.003	0.000	0.000	0.000	0.000
275	A	283	TYR	0	0.011	0.003	37.736	0.004	0.004	0.000	0.000	0.000	0.000
276	A	284	GLY	0	-0.008	-0.002	41.842	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	285	LYS	1	0.796	0.887	42.871	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	286	LYS	1	0.868	0.887	39.099	-0.041	-0.041	0.000	0.000	0.000	0.000
279	A	287	ASP	-1	-0.803	-0.863	43.494	0.041	0.041	0.000	0.000	0.000	0.000
280	A	288	PRO	0	0.054	0.010	43.305	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	289	ALA	0	0.010	0.011	44.321	0.001	0.001	0.000	0.000	0.000	0.000
282	A	290	SER	0	-0.085	-0.078	46.165	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	291	VAL	0	0.022	0.021	39.855	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	292	ALA	0	-0.016	-0.004	42.481	0.000	0.000	0.000	0.000	0.000	0.000
285	A	293	LYS	1	0.854	0.929	44.162	-0.034	-0.034	0.000	0.000	0.000	0.000
286	A	294	VAL	0	0.003	0.006	41.222	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	295	LYS	1	0.881	0.921	36.001	-0.066	-0.066	0.000	0.000	0.000	0.000
288	A	296	GLU	-1	-0.893	-0.937	41.618	0.043	0.043	0.000	0.000	0.000	0.000
289	A	297	VAL	0	-0.003	0.004	44.704	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	298	TYR	0	0.014	-0.020	37.713	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	299	HIS	0	0.026	0.019	39.476	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	300	THR	0	-0.074	-0.042	42.597	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	301	LEU	0	-0.064	-0.024	43.224	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	302	ASN	0	-0.008	-0.007	40.262	0.001	0.001	0.000	0.000	0.000	0.000
295	A	303	LEU	0	0.016	-0.001	37.597	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	304	GLN	0	0.025	0.018	35.391	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	305	ALA	0	0.032	0.022	35.274	0.000	0.000	0.000	0.000	0.000	0.000
298	A	306	VAL	0	-0.012	0.002	36.823	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	307	PHE	0	0.007	-0.003	27.861	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	308	GLU	-1	-0.941	-0.976	31.908	0.055	0.055	0.000	0.000	0.000	0.000
301	A	309	ASP	-1	-0.896	-0.944	32.717	0.011	0.011	0.000	0.000	0.000	0.000
302	A	310	TYR	0	0.019	0.015	29.714	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	311	GLU	-1	-0.739	-0.830	26.264	0.053	0.053	0.000	0.000	0.000	0.000
304	A	312	ALA	0	-0.023	-0.007	29.114	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	313	THR	0	-0.057	-0.040	30.684	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	314	SER	0	-0.023	-0.031	28.230	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	315	TYR	0	-0.004	-0.002	22.654	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	316	LYS	1	0.981	0.996	26.481	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	317	LYS	1	0.869	0.938	28.659	0.026	0.026	0.000	0.000	0.000	0.000
310	A	318	LEU	0	0.009	0.018	23.571	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	319	ILE	0	0.014	0.006	22.568	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	320	THR	0	-0.018	-0.023	24.936	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	321	SER	0	-0.065	-0.044	25.600	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	322	ILE	0	-0.047	-0.015	20.056	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	323	GLU	-1	-0.845	-0.910	23.056	-0.070	-0.070	0.000	0.000	0.000	0.000
316	A	324	ASN	0	-0.071	-0.034	24.666	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	325	HIS	0	-0.003	-0.001	21.870	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	326	PRO	0	0.017	0.004	23.381	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	327	SER	0	0.032	0.034	18.562	-0.012	-0.012	0.000	0.000	0.000	0.000
320	A	328	LYS	1	0.993	0.977	17.898	0.210	0.210	0.000	0.000	0.000	0.000
321	A	329	ALA	0	0.032	0.027	14.461	0.005	0.005	0.000	0.000	0.000	0.000
322	A	330	VAL	0	0.067	0.026	14.715	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	331	GLN	0	-0.061	-0.042	16.659	0.018	0.018	0.000	0.000	0.000	0.000
324	A	332	ALA	0	-0.016	-0.001	13.533	0.027	0.027	0.000	0.000	0.000	0.000
325	A	333	VAL	0	0.024	0.028	11.499	0.020	0.020	0.000	0.000	0.000	0.000
326	A	334	LEU	0	0.014	0.003	13.471	0.040	0.040	0.000	0.000	0.000	0.000
327	A	335	LYS	1	0.830	0.887	16.882	0.112	0.112	0.000	0.000	0.000	0.000
328	A	336	SER	0	-0.016	0.012	10.782	0.068	0.068	0.000	0.000	0.000	0.000
329	A	337	PHE	0	-0.043	-0.046	11.289	0.066	0.066	0.000	0.000	0.000	0.000
330	A	338	LEU	0	0.041	0.011	15.324	0.031	0.031	0.000	0.000	0.000	0.000
331	A	339	GLY	0	-0.002	-0.002	17.001	0.022	0.022	0.000	0.000	0.000	0.000
332	A	340	LYS	1	0.866	0.955	12.134	0.066	0.066	0.000	0.000	0.000	0.000
333	A	341	ILE	0	-0.046	-0.023	15.798	0.019	0.019	0.000	0.000	0.000	0.000
334	A	342	TYR	0	0.032	0.029	19.410	0.004	0.004	0.000	0.000	0.000	0.000
335	A	343	LYS	1	0.842	0.913	21.734	-0.042	-0.042	0.000	0.000	0.000	0.000
336	A	344	ARG	1	0.740	0.857	20.327	-0.073	-0.073	0.000	0.000	0.000	0.000
337	A	345	GLN	0	0.074	0.024	21.788	0.010	0.010	0.000	0.000	0.000	0.000
338	A	346	LYS	1	0.851	0.947	19.933	-0.247	-0.247	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)