FMO DATABASE

FMODB ID: JQM19

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5517734.918656
FMO2-HF: Nuclear repulsion	5380560.286437
FMO2-HF: Total energy	-137174.632219
FMO2-MP2: Total energy	-137574.852624

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.
-10.684	-4.348	3.788	-2.721	-7.402	-0.009

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 : 0.059 / q_NPA : 0.017

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	0.030	0.005	3.804	-2.418	-0.855	-0.020	-0.670	-0.872	0.002
4	A	12	GLN	0	0.027	0.010	2.893	-3.000	-0.636	0.313	-0.912	-1.764	-0.007
5	A	13	PHE	0	0.050	0.046	4.381	-0.182	0.104	-0.001	-0.059	-0.227	0.000
6	A	14	MET	0	0.034	0.009	5.681	0.106	0.106	0.000	0.000	0.000	0.000
7	A	15	GLN	0	-0.012	-0.001	7.863	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	16	VAL	0	-0.008	-0.009	7.118	0.000	0.000	0.000	0.000	0.000	0.000
9	A	17	TYR	0	-0.015	-0.022	9.796	0.019	0.019	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.850	-0.938	12.250	0.099	0.099	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.050	-0.013	12.924	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	20	LEU	0	-0.032	-0.019	12.670	0.006	0.006	0.000	0.000	0.000	0.000
13	A	21	LYS	1	0.875	0.944	15.685	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	22	SER	0	0.003	0.003	17.678	0.011	0.011	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.834	-0.922	17.182	-0.233	-0.233	0.000	0.000	0.000	0.000
16	A	24	LEU	0	-0.032	-0.010	18.985	0.007	0.007	0.000	0.000	0.000	0.000
17	A	25	ILE	0	-0.016	0.001	21.778	0.006	0.006	0.000	0.000	0.000	0.000
18	A	26	HIS	0	-0.065	-0.045	22.941	0.021	0.021	0.000	0.000	0.000	0.000
19	A	27	ASP	-1	-0.780	-0.845	24.763	-0.119	-0.119	0.000	0.000	0.000	0.000
20	A	28	PRO	0	-0.006	-0.005	25.601	0.007	0.007	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.091	-0.053	28.146	0.002	0.002	0.000	0.000	0.000	0.000
22	A	30	PHE	0	-0.058	-0.025	29.436	0.003	0.003	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.942	-0.953	30.749	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	32	PHE	0	-0.036	-0.023	26.760	0.003	0.003	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.831	-0.903	31.722	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	34	ASP	-1	-0.924	-0.974	31.857	0.006	0.006	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.908	-0.951	31.495	0.012	0.012	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.060	-0.045	31.723	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.921	0.963	26.495	0.018	0.018	0.000	0.000	0.000	0.000
30	A	38	GLN	0	-0.005	-0.009	26.983	0.003	0.003	0.000	0.000	0.000	0.000
31	A	39	TRP	0	-0.112	-0.062	27.691	0.010	0.010	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.029	0.001	24.329	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.919	-0.949	22.107	0.023	0.023	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.927	0.957	22.838	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	43	MET	0	-0.028	0.017	24.498	0.005	0.005	0.000	0.000	0.000	0.000
36	A	44	ILE	0	0.020	0.004	19.158	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.805	-0.888	19.261	0.060	0.060	0.000	0.000	0.000	0.000
38	A	46	TYR	0	-0.100	-0.052	20.347	0.020	0.020	0.000	0.000	0.000	0.000
39	A	47	THR	0	-0.041	-0.042	22.116	0.000	0.000	0.000	0.000	0.000	0.000
40	A	48	VAL	0	-0.026	-0.008	16.196	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.011	0.009	15.034	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.001	0.005	15.357	0.045	0.045	0.000	0.000	0.000	0.000
43	A	51	GLY	0	-0.046	-0.022	16.121	0.017	0.017	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.949	0.950	13.548	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	53	MET	0	0.032	0.035	10.317	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.026	0.011	10.141	-0.094	-0.094	0.000	0.000	0.000	0.000
47	A	55	ARG	1	0.883	0.951	10.889	0.039	0.039	0.000	0.000	0.000	0.000
48	A	56	GLY	0	0.046	0.016	10.466	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	57	TYR	0	-0.041	-0.060	5.883	-0.070	-0.070	0.000	0.000	0.000	0.000
50	A	58	SER	0	0.008	-0.010	6.717	-0.259	-0.259	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.027	0.056	8.885	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.001	0.000	2.364	-0.420	-0.372	1.572	-0.311	-1.308	-0.002
53	A	61	ASP	-1	-0.916	-0.950	4.736	-1.719	-1.580	-0.001	-0.012	-0.127	0.000
54	A	62	SER	0	-0.044	-0.094	5.815	0.162	0.162	0.000	0.000	0.000	0.000
55	A	63	TYR	0	-0.032	-0.031	6.842	0.122	0.122	0.000	0.000	0.000	0.000
56	A	64	GLN	0	0.010	0.004	2.165	0.125	0.260	1.278	-0.386	-1.028	-0.001
57	A	65	LEU	0	-0.092	-0.044	6.378	0.169	0.169	0.000	0.000	0.000	0.000
58	A	66	LEU	0	-0.071	-0.028	9.555	0.115	0.115	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.814	0.913	8.496	0.972	0.972	0.000	0.000	0.000	0.000
60	A	68	GLY	0	-0.035	-0.011	9.512	0.092	0.092	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.989	-1.001	9.051	-0.476	-0.476	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.939	-0.961	5.376	-0.991	-0.991	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.055	-0.029	2.814	-0.424	0.164	0.242	-0.129	-0.701	0.000
64	A	72	THR	0	0.005	-0.006	5.723	0.054	0.054	0.000	0.000	0.000	0.000
65	A	73	ASP	-1	-0.845	-0.942	6.594	-0.953	-0.953	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.947	-0.980	7.976	-0.655	-0.655	0.000	0.000	0.000	0.000
67	A	75	GLU	-1	-0.740	-0.840	7.183	-0.990	-0.990	0.000	0.000	0.000	0.000
68	A	76	ILE	0	0.039	0.047	2.578	-1.421	-0.237	0.406	-0.241	-1.348	-0.001
69	A	77	PHE	0	-0.008	-0.003	4.890	0.069	0.098	-0.001	-0.001	-0.027	0.000
70	A	78	LEU	0	-0.028	-0.021	8.182	0.102	0.102	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.054	-0.016	5.849	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	80	SER	0	-0.008	-0.020	5.386	0.037	0.037	0.000	0.000	0.000	0.000
73	A	81	ALA	0	-0.026	-0.004	7.711	0.189	0.189	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.015	0.011	11.168	0.099	0.099	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.026	0.010	9.941	0.077	0.077	0.000	0.000	0.000	0.000
76	A	84	TRP	0	-0.003	-0.032	9.083	0.154	0.154	0.000	0.000	0.000	0.000
77	A	85	CYS	0	-0.045	-0.007	12.789	0.082	0.082	0.000	0.000	0.000	0.000
78	A	86	ILE	0	0.012	0.008	13.463	0.053	0.053	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.865	-0.938	12.432	-0.143	-0.143	0.000	0.000	0.000	0.000
80	A	88	TRP	0	-0.033	-0.023	14.589	0.037	0.037	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.005	-0.001	18.343	0.026	0.026	0.000	0.000	0.000	0.000
82	A	90	GLN	0	0.005	0.009	16.931	0.025	0.025	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.010	-0.001	19.510	0.021	0.021	0.000	0.000	0.000	0.000
84	A	92	TYR	0	-0.044	-0.030	21.159	0.020	0.020	0.000	0.000	0.000	0.000
85	A	93	PHE	0	0.026	0.004	23.423	0.011	0.011	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.064	-0.034	21.116	0.011	0.011	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.006	0.011	24.799	0.011	0.011	0.000	0.000	0.000	0.000
88	A	96	LEU	0	-0.020	-0.019	26.977	0.006	0.006	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.882	-0.927	27.877	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	98	ASP	-1	-0.760	-0.858	27.329	0.012	0.012	0.000	0.000	0.000	0.000
91	A	99	ILE	0	-0.077	-0.041	30.333	0.004	0.004	0.000	0.000	0.000	0.000
92	A	100	MET	0	-0.104	-0.056	31.702	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.885	-0.927	32.739	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.987	-0.974	34.599	0.008	0.008	0.000	0.000	0.000	0.000
95	A	103	SER	0	0.053	0.038	30.802	0.006	0.006	0.000	0.000	0.000	0.000
96	A	104	HIS	0	-0.003	-0.002	32.610	0.003	0.003	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.033	-0.031	28.832	0.005	0.005	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.908	0.901	23.122	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.859	0.932	18.382	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.009	0.013	22.934	0.016	0.016	0.000	0.000	0.000	0.000
101	A	109	GLN	0	-0.005	0.010	23.203	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	110	PRO	0	0.036	0.017	27.204	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	111	CYS	0	0.014	0.039	28.155	0.002	0.002	0.000	0.000	0.000	0.000
104	A	112	TRP	0	0.001	-0.022	27.075	0.005	0.005	0.000	0.000	0.000	0.000
105	A	113	PHE	0	0.012	-0.009	29.029	0.002	0.002	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.788	0.887	32.033	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.040	-0.001	29.288	0.004	0.004	0.000	0.000	0.000	0.000
108	A	116	PRO	0	0.013	-0.006	33.809	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	117	LYS	1	0.923	0.947	34.019	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.007	0.031	31.044	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	119	GLY	0	0.086	0.048	34.243	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	120	MET	0	0.034	-0.010	34.521	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	121	ILE	0	-0.015	0.008	32.979	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	122	ALA	0	0.008	0.001	30.557	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.027	0.020	30.272	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	124	ASN	0	0.000	-0.009	31.309	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	125	ASP	-1	-0.751	-0.860	27.902	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.035	0.011	26.474	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	127	ILE	0	0.021	0.006	26.518	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	128	LEU	0	0.005	-0.002	26.476	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.035	-0.007	21.657	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.889	0.945	22.552	0.098	0.098	0.000	0.000	0.000	0.000
123	A	131	ASN	0	-0.072	-0.060	23.845	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	132	HIS	0	0.079	0.039	20.648	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	133	VAL	0	0.031	0.033	19.187	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	134	PRO	0	0.020	0.002	20.219	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	135	ARG	1	0.763	0.854	21.899	0.118	0.118	0.000	0.000	0.000	0.000
128	A	136	ILE	0	0.024	0.018	15.461	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.023	0.007	17.198	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.958	0.988	19.122	0.137	0.137	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.898	0.955	18.659	0.193	0.193	0.000	0.000	0.000	0.000
132	A	140	HIS	1	0.791	0.879	15.049	0.323	0.323	0.000	0.000	0.000	0.000
133	A	141	PHE	0	0.064	0.034	12.592	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.854	0.940	18.220	0.202	0.202	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.033	-0.013	20.870	0.016	0.016	0.000	0.000	0.000	0.000
136	A	144	LYS	1	0.893	0.962	15.227	0.419	0.419	0.000	0.000	0.000	0.000
137	A	145	PRO	0	0.020	0.004	19.673	0.015	0.015	0.000	0.000	0.000	0.000
138	A	146	TYR	0	0.099	0.055	14.859	0.005	0.005	0.000	0.000	0.000	0.000
139	A	147	TYR	0	-0.027	-0.012	20.646	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	148	VAL	0	0.036	0.001	21.626	0.001	0.001	0.000	0.000	0.000	0.000
141	A	149	ASP	-1	-0.810	-0.903	21.611	-0.215	-0.215	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.016	-0.006	16.363	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	151	VAL	0	-0.072	-0.040	20.427	0.006	0.006	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.887	-0.932	23.320	-0.149	-0.149	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.022	-0.008	18.137	0.007	0.007	0.000	0.000	0.000	0.000
146	A	154	PHE	0	-0.022	-0.043	16.088	0.007	0.007	0.000	0.000	0.000	0.000
147	A	155	ASN	0	0.005	0.006	22.093	0.017	0.017	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.922	-0.949	25.410	-0.143	-0.143	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.001	-0.002	21.224	0.011	0.011	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.814	-0.876	24.226	-0.107	-0.107	0.000	0.000	0.000	0.000
151	A	159	PHE	0	0.018	0.004	25.569	0.014	0.014	0.000	0.000	0.000	0.000
152	A	160	GLN	0	-0.037	-0.013	25.965	0.003	0.003	0.000	0.000	0.000	0.000
153	A	161	THR	0	-0.009	-0.009	24.362	0.007	0.007	0.000	0.000	0.000	0.000
154	A	162	ALA	0	-0.003	-0.003	26.976	0.011	0.011	0.000	0.000	0.000	0.000
155	A	163	SER	0	-0.041	-0.034	29.880	0.010	0.010	0.000	0.000	0.000	0.000
156	A	164	GLY	0	0.004	-0.015	29.899	0.006	0.006	0.000	0.000	0.000	0.000
157	A	165	GLN	0	-0.035	-0.036	29.485	0.006	0.006	0.000	0.000	0.000	0.000
158	A	166	MET	0	-0.023	0.009	31.269	0.008	0.008	0.000	0.000	0.000	0.000
159	A	167	ILE	0	0.004	-0.020	33.485	0.005	0.005	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.847	-0.903	32.005	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	169	LEU	0	0.045	0.032	33.867	0.005	0.005	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.028	-0.025	36.527	0.004	0.004	0.000	0.000	0.000	0.000
163	A	171	THR	0	-0.081	-0.076	37.741	0.002	0.002	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.059	-0.052	36.221	0.004	0.004	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.009	0.016	37.151	0.003	0.003	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.058	-0.009	40.924	0.002	0.002	0.000	0.000	0.000	0.000
167	A	175	GLY	0	-0.036	-0.016	43.547	0.000	0.000	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.915	-0.961	46.110	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	177	LYN	0	0.015	0.014	43.764	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.830	-0.880	44.573	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.054	0.026	42.081	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	180	SER	0	-0.094	-0.080	44.185	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	181	LYS	1	0.843	0.923	43.077	0.016	0.016	0.000	0.000	0.000	0.000
174	A	182	TYR	0	-0.093	-0.042	39.233	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	183	SER	0	0.029	-0.004	39.723	0.000	0.000	0.000	0.000	0.000	0.000
176	A	184	LEU	0	0.084	0.035	36.728	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.046	-0.016	36.300	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.010	-0.005	36.220	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	187	HIS	0	0.008	0.006	31.069	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	188	ARG	1	1.004	1.002	31.706	0.063	0.063	0.000	0.000	0.000	0.000
181	A	189	ARG	1	0.893	0.938	31.254	0.046	0.046	0.000	0.000	0.000	0.000
182	A	190	ILE	0	0.017	0.015	30.856	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.054	0.037	26.954	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	192	GLN	0	-0.012	0.001	26.880	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	193	TYR	0	-0.079	-0.058	26.421	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.919	0.990	26.883	0.035	0.035	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.046	-0.030	23.226	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	196	ALA	0	0.029	0.023	22.106	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	197	TYR	0	0.029	0.011	21.412	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	198	TYR	0	0.036	-0.010	18.910	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.046	-0.021	17.810	-0.022	-0.022	0.000	0.000	0.000	0.000
192	A	200	PHE	0	-0.020	-0.009	16.696	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	201	TYR	0	0.044	0.025	16.816	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.037	0.018	16.831	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	203	PRO	0	0.010	0.002	12.329	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	204	VAL	0	0.037	0.016	12.679	-0.068	-0.068	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.006	0.007	14.147	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	206	CYS	0	-0.030	-0.014	13.111	0.005	0.005	0.000	0.000	0.000	0.000
199	A	207	ALA	0	-0.018	-0.008	10.638	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	208	LEU	0	0.008	-0.008	12.008	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	209	LEU	0	0.018	0.016	15.248	0.009	0.009	0.000	0.000	0.000	0.000
202	A	210	MET	0	-0.088	-0.032	9.642	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	211	PHE	0	-0.068	-0.024	12.185	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	212	GLY	0	-0.018	0.004	14.398	0.024	0.024	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.923	-0.956	17.284	-0.272	-0.272	0.000	0.000	0.000	0.000
206	A	214	ASP	-1	-0.821	-0.926	19.389	-0.199	-0.199	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.005	-0.015	18.847	0.004	0.004	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.931	-0.945	22.467	-0.144	-0.144	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.823	0.910	24.092	0.172	0.172	0.000	0.000	0.000	0.000
210	A	218	HIS	0	-0.037	-0.025	19.828	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	VAL	0	0.014	0.005	22.648	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	220	GLU	-1	-0.913	-0.963	24.209	-0.163	-0.163	0.000	0.000	0.000	0.000
213	A	221	VAL	0	0.008	0.004	18.083	0.005	0.005	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.955	0.983	21.094	0.156	0.156	0.000	0.000	0.000	0.000
215	A	223	ASN	0	-0.010	-0.018	22.552	0.009	0.009	0.000	0.000	0.000	0.000
216	A	224	VAL	0	0.006	0.016	21.071	0.012	0.012	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.004	-0.002	17.229	0.010	0.010	0.000	0.000	0.000	0.000
218	A	226	VAL	0	0.001	0.004	21.061	0.009	0.009	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.934	-0.962	24.108	-0.081	-0.081	0.000	0.000	0.000	0.000
220	A	228	MET	0	-0.055	-0.017	19.210	0.007	0.007	0.000	0.000	0.000	0.000
221	A	229	GLY	0	0.002	-0.007	22.082	0.011	0.011	0.000	0.000	0.000	0.000
222	A	230	THR	0	-0.014	-0.020	22.805	0.015	0.015	0.000	0.000	0.000	0.000
223	A	231	TYR	0	-0.043	-0.044	23.601	0.009	0.009	0.000	0.000	0.000	0.000
224	A	232	PHE	0	-0.017	-0.013	19.557	0.011	0.011	0.000	0.000	0.000	0.000
225	A	233	GLN	0	0.050	0.015	23.648	0.006	0.006	0.000	0.000	0.000	0.000
226	A	234	VAL	0	0.009	0.015	26.049	0.010	0.010	0.000	0.000	0.000	0.000
227	A	235	GLN	0	-0.047	-0.018	23.139	0.002	0.002	0.000	0.000	0.000	0.000
228	A	236	ASP	-1	-0.885	-0.947	23.838	0.008	0.008	0.000	0.000	0.000	0.000
229	A	237	ASP	-1	-0.777	-0.878	26.594	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	238	TYR	0	-0.033	-0.021	29.290	0.005	0.005	0.000	0.000	0.000	0.000
231	A	239	LEU	0	-0.025	-0.035	24.783	0.008	0.008	0.000	0.000	0.000	0.000
232	A	240	ASP	-1	-0.843	-0.906	28.942	0.031	0.031	0.000	0.000	0.000	0.000
233	A	241	CYS	0	-0.022	0.003	30.525	0.004	0.004	0.000	0.000	0.000	0.000
234	A	242	PHE	0	-0.054	-0.046	32.344	0.003	0.003	0.000	0.000	0.000	0.000
235	A	243	GLY	0	-0.009	0.009	28.877	0.003	0.003	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.001	0.002	29.080	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	PRO	0	0.053	0.026	28.261	0.007	0.007	0.000	0.000	0.000	0.000
238	A	246	GLU	-1	-0.901	-0.959	27.966	0.094	0.094	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.070	-0.027	23.761	0.016	0.016	0.000	0.000	0.000	0.000
240	A	248	ILE	0	-0.084	-0.057	23.602	0.013	0.013	0.000	0.000	0.000	0.000
241	A	249	GLY	0	-0.057	-0.013	24.260	0.002	0.002	0.000	0.000	0.000	0.000
242	A	250	LYS	1	0.905	0.949	25.553	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	251	ILE	0	-0.011	-0.017	28.408	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	GLY	0	-0.005	0.011	31.518	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	253	THR	0	-0.023	-0.017	32.268	0.003	0.003	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.846	-0.925	32.056	0.001	0.001	0.000	0.000	0.000	0.000
247	A	255	ILE	0	-0.084	-0.045	34.982	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	256	GLU	-1	-0.860	-0.945	38.175	0.021	0.021	0.000	0.000	0.000	0.000
249	A	257	ASP	-1	-0.887	-0.941	34.802	0.013	0.013	0.000	0.000	0.000	0.000
250	A	258	PHE	0	-0.011	-0.013	37.934	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	259	LYS	1	1.007	1.036	30.332	0.012	0.012	0.000	0.000	0.000	0.000
252	A	260	CYS	0	-0.010	0.014	35.363	0.001	0.001	0.000	0.000	0.000	0.000
253	A	261	SER	0	-0.008	-0.006	33.607	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	262	TRP	0	0.069	0.001	32.633	0.001	0.001	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.007	-0.004	34.028	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	VAL	0	0.052	0.038	36.634	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	VAL	0	-0.048	-0.021	36.924	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	266	LYS	1	0.829	0.897	37.319	0.024	0.024	0.000	0.000	0.000	0.000
259	A	267	ALA	0	0.015	0.001	39.676	0.001	0.001	0.000	0.000	0.000	0.000
260	A	268	LEU	0	-0.057	-0.035	42.313	0.001	0.001	0.000	0.000	0.000	0.000
261	A	269	GLU	-1	-0.899	-0.922	41.198	-0.026	-0.026	0.000	0.000	0.000	0.000
262	A	270	LEU	0	-0.032	-0.023	41.838	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	ALA	0	-0.048	0.001	45.471	0.002	0.002	0.000	0.000	0.000	0.000
264	A	272	ASN	0	0.021	0.017	47.828	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	273	GLU	-1	-0.881	-0.973	50.944	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.955	-0.972	53.515	0.003	0.003	0.000	0.000	0.000	0.000
267	A	275	GLN	0	0.052	0.050	48.222	0.000	0.000	0.000	0.000	0.000	0.000
268	A	276	LYS	1	1.026	1.022	48.365	0.011	0.011	0.000	0.000	0.000	0.000
269	A	277	LYS	1	0.890	0.963	49.433	0.001	0.001	0.000	0.000	0.000	0.000
270	A	278	THR	0	0.025	-0.009	48.463	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	LEU	0	0.003	0.012	43.764	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	HIS	0	-0.058	-0.050	46.463	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	281	GLU	-1	-0.945	-0.969	48.375	0.002	0.002	0.000	0.000	0.000	0.000
274	A	282	ASN	0	-0.097	-0.067	46.635	0.003	0.003	0.000	0.000	0.000	0.000
275	A	283	TYR	0	-0.015	-0.024	37.743	0.003	0.003	0.000	0.000	0.000	0.000
276	A	284	GLY	0	0.003	0.014	41.670	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	285	LYS	1	0.857	0.945	42.717	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	286	LYS	1	0.946	0.964	40.205	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	287	ASP	-1	-0.814	-0.895	43.367	0.022	0.022	0.000	0.000	0.000	0.000
280	A	288	PRO	0	0.061	0.009	43.305	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	289	ALA	0	0.003	0.005	44.357	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	SER	0	-0.085	-0.044	46.071	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	291	VAL	0	0.019	0.005	40.111	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	292	ALA	0	-0.018	-0.006	42.714	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	293	LYS	1	0.959	0.982	44.342	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	294	VAL	0	0.000	0.011	41.512	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	295	LYS	1	0.922	0.943	36.237	-0.031	-0.031	0.000	0.000	0.000	0.000
288	A	296	GLU	-1	-0.923	-0.947	41.708	0.017	0.017	0.000	0.000	0.000	0.000
289	A	297	VAL	0	-0.003	0.005	44.701	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	298	TYR	0	0.005	-0.022	38.089	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	299	HIS	0	0.055	0.030	38.842	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	300	THR	0	-0.058	-0.025	42.495	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	301	LEU	0	-0.087	-0.042	43.116	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	302	ASN	0	-0.014	-0.007	40.599	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	303	LEU	0	0.016	-0.006	37.677	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	304	GLN	0	0.018	0.014	35.434	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	305	ALA	0	0.044	0.039	35.270	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	306	VAL	0	0.002	0.007	36.755	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	307	PHE	0	-0.007	-0.004	28.032	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	308	GLU	-1	-0.941	-0.972	32.059	0.006	0.006	0.000	0.000	0.000	0.000
301	A	309	ASP	-1	-0.941	-0.970	32.768	-0.029	-0.029	0.000	0.000	0.000	0.000
302	A	310	TYR	0	0.027	0.013	29.243	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	311	GLU	-1	-0.830	-0.903	26.382	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	312	ALA	0	-0.038	-0.022	29.033	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	313	THR	0	-0.028	-0.020	30.652	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	314	SER	0	-0.046	-0.053	28.043	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	315	TYR	0	0.015	0.008	22.533	-0.010	-0.010	0.000	0.000	0.000	0.000
308	A	316	LYS	1	0.992	1.001	26.367	0.041	0.041	0.000	0.000	0.000	0.000
309	A	317	LYS	1	0.929	0.981	28.615	0.072	0.072	0.000	0.000	0.000	0.000
310	A	318	LEU	0	0.032	0.023	23.276	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	319	ILE	0	0.025	0.004	22.526	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	320	THR	0	-0.033	-0.026	24.917	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	321	SER	0	-0.060	-0.040	25.610	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	322	ILE	0	-0.068	-0.033	19.773	-0.010	-0.010	0.000	0.000	0.000	0.000
315	A	323	GLU	-1	-0.957	-0.986	22.890	-0.118	-0.118	0.000	0.000	0.000	0.000
316	A	324	ASN	0	-0.037	-0.006	24.649	0.001	0.001	0.000	0.000	0.000	0.000
317	A	325	HIS	0	0.020	0.019	21.077	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	326	PRO	0	0.030	0.012	23.544	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	327	SER	0	0.007	0.018	18.728	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	328	LYS	1	1.013	0.984	17.640	0.248	0.248	0.000	0.000	0.000	0.000
321	A	329	ALA	0	0.031	0.021	14.620	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	330	VAL	0	0.073	0.026	14.762	-0.031	-0.031	0.000	0.000	0.000	0.000
323	A	331	GLN	0	-0.012	-0.006	16.505	0.006	0.006	0.000	0.000	0.000	0.000
324	A	332	ALA	0	-0.009	0.000	13.596	0.019	0.019	0.000	0.000	0.000	0.000
325	A	333	VAL	0	0.043	0.031	11.564	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	334	LEU	0	-0.011	-0.014	13.399	0.019	0.019	0.000	0.000	0.000	0.000
327	A	335	LYS	1	0.907	0.944	16.639	0.178	0.178	0.000	0.000	0.000	0.000
328	A	336	SER	0	-0.003	0.025	10.725	0.068	0.068	0.000	0.000	0.000	0.000
329	A	337	PHE	0	-0.021	-0.012	11.625	0.053	0.053	0.000	0.000	0.000	0.000
330	A	338	LEU	0	0.012	-0.011	15.302	0.038	0.038	0.000	0.000	0.000	0.000
331	A	339	GLY	0	-0.017	-0.017	17.071	0.030	0.030	0.000	0.000	0.000	0.000
332	A	340	LYS	1	0.889	0.972	13.010	0.244	0.244	0.000	0.000	0.000	0.000
333	A	341	ILE	0	-0.052	-0.035	15.822	0.028	0.028	0.000	0.000	0.000	0.000
334	A	342	TYR	0	0.028	0.030	19.253	0.019	0.019	0.000	0.000	0.000	0.000
335	A	343	LYS	1	0.917	0.966	21.566	0.017	0.017	0.000	0.000	0.000	0.000
336	A	344	ARG	1	0.749	0.894	20.146	0.030	0.030	0.000	0.000	0.000	0.000
337	A	345	GLN	0	0.030	0.000	21.812	0.014	0.014	0.000	0.000	0.000	0.000
338	A	346	LYS	1	0.965	1.010	18.046	-0.192	-0.192	0.000	0.000	0.000	0.000

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