FMO DATABASE

FMODB ID: 3JN6L

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	338
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5519092.713001
FMO2-HF: Nuclear repulsion	5381916.412703
FMO2-HF: Total energy	-137176.300299
FMO2-MP2: Total energy	-137576.575144

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.
-11.972	-4.428	3.455	-3.005	-7.996	-0.015

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 : 0.053 / q_NPA : 0.016

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	0.049	0.008	3.804	-2.413	-0.805	-0.018	-0.695	-0.894	0.002
4	A	12	GLN	0	0.036	0.014	2.697	-2.983	-0.557	1.098	-1.140	-2.385	-0.012
5	A	13	PHE	0	0.049	0.042	4.402	-0.172	0.114	-0.001	-0.059	-0.227	0.000
6	A	14	MET	0	0.024	0.006	5.690	0.106	0.106	0.000	0.000	0.000	0.000
7	A	15	GLN	0	-0.012	-0.003	7.871	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	16	VAL	0	-0.012	-0.007	7.517	0.001	0.001	0.000	0.000	0.000	0.000
9	A	17	TYR	0	-0.038	-0.043	9.817	0.018	0.018	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.812	-0.915	12.262	0.091	0.091	0.000	0.000	0.000	0.000
11	A	19	THR	0	-0.053	-0.017	12.787	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	20	LEU	0	-0.026	-0.018	12.759	0.005	0.005	0.000	0.000	0.000	0.000
13	A	21	LYS	1	0.831	0.922	15.699	-0.041	-0.041	0.000	0.000	0.000	0.000
14	A	22	SER	0	0.011	0.004	17.704	0.009	0.009	0.000	0.000	0.000	0.000
15	A	23	GLU	-1	-0.810	-0.879	17.178	-0.238	-0.238	0.000	0.000	0.000	0.000
16	A	24	LEU	0	-0.037	-0.012	18.948	0.006	0.006	0.000	0.000	0.000	0.000
17	A	25	ILE	0	-0.030	-0.007	21.788	0.005	0.005	0.000	0.000	0.000	0.000
18	A	26	HIS	0	-0.067	-0.039	22.862	0.020	0.020	0.000	0.000	0.000	0.000
19	A	27	ASP	-1	-0.788	-0.849	24.665	-0.121	-0.121	0.000	0.000	0.000	0.000
20	A	28	PRO	0	-0.004	-0.007	25.672	0.006	0.006	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.096	-0.050	28.152	0.002	0.002	0.000	0.000	0.000	0.000
22	A	30	PHE	0	-0.066	-0.029	29.412	0.004	0.004	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.939	-0.954	30.763	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	32	PHE	0	-0.024	-0.019	26.604	0.004	0.004	0.000	0.000	0.000	0.000
25	A	33	ASP	-1	-0.831	-0.877	31.739	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	34	ASP	-1	-0.862	-0.941	31.843	0.004	0.004	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.912	-0.960	31.517	0.017	0.017	0.000	0.000	0.000	0.000
28	A	36	SER	0	-0.055	-0.059	31.709	0.000	0.000	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.897	0.946	26.536	0.012	0.012	0.000	0.000	0.000	0.000
30	A	38	GLN	0	0.026	0.022	26.999	0.009	0.009	0.000	0.000	0.000	0.000
31	A	39	TRP	0	-0.111	-0.062	27.705	0.010	0.010	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.027	-0.001	24.406	0.002	0.002	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.892	-0.940	22.077	0.021	0.021	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.874	0.919	22.849	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	43	MET	0	-0.038	0.013	24.503	0.006	0.006	0.000	0.000	0.000	0.000
36	A	44	ILE	0	0.015	0.008	19.111	0.000	0.000	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.781	-0.869	19.011	0.064	0.064	0.000	0.000	0.000	0.000
38	A	46	TYR	0	-0.088	-0.049	20.347	0.022	0.022	0.000	0.000	0.000	0.000
39	A	47	THR	0	-0.022	-0.039	22.277	0.001	0.001	0.000	0.000	0.000	0.000
40	A	48	VAL	0	-0.023	0.007	16.245	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	49	PRO	0	-0.007	0.011	15.007	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.014	0.009	15.372	0.047	0.047	0.000	0.000	0.000	0.000
43	A	51	GLY	0	-0.050	-0.025	16.281	0.017	0.017	0.000	0.000	0.000	0.000
44	A	52	LYS	1	0.954	0.954	13.527	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	53	MET	0	0.022	0.029	10.516	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.020	0.011	10.256	-0.085	-0.085	0.000	0.000	0.000	0.000
47	A	55	ARG	1	0.885	0.964	10.967	0.016	0.016	0.000	0.000	0.000	0.000
48	A	56	GLY	0	0.028	0.016	10.594	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	57	TYR	0	-0.019	-0.024	5.782	-0.064	-0.064	0.000	0.000	0.000	0.000
50	A	58	SER	0	0.007	-0.015	6.778	-0.221	-0.221	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.029	0.026	9.033	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	60	VAL	0	0.011	0.003	2.566	-0.613	-0.152	0.806	-0.209	-1.058	0.000
53	A	61	ASP	-1	-0.918	-0.953	4.844	-1.523	-1.393	-0.001	-0.009	-0.121	0.000
54	A	62	SER	0	-0.037	-0.057	5.805	0.126	0.126	0.000	0.000	0.000	0.000
55	A	63	TYR	0	-0.043	-0.054	6.712	0.117	0.117	0.000	0.000	0.000	0.000
56	A	64	GLN	0	0.004	0.003	2.366	-1.333	-0.430	0.812	-0.527	-1.188	-0.004
57	A	65	LEU	0	-0.077	-0.039	6.391	0.155	0.155	0.000	0.000	0.000	0.000
58	A	66	LEU	0	-0.062	-0.025	9.481	0.110	0.110	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.768	0.888	8.354	1.083	1.083	0.000	0.000	0.000	0.000
60	A	68	GLY	0	-0.038	-0.013	9.487	0.097	0.097	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.949	-0.977	8.980	-0.556	-0.556	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.935	-0.961	5.286	-1.107	-1.107	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.054	-0.018	3.064	-0.203	0.322	0.066	-0.094	-0.497	0.000
64	A	72	THR	0	0.010	-0.023	5.706	0.049	0.049	0.000	0.000	0.000	0.000
65	A	73	ASP	-1	-0.865	-0.951	6.703	-1.017	-1.017	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.931	-0.972	7.830	-0.680	-0.680	0.000	0.000	0.000	0.000
67	A	75	GLU	-1	-0.702	-0.799	7.149	-1.049	-1.049	0.000	0.000	0.000	0.000
68	A	76	ILE	0	0.045	0.051	2.503	-1.452	-0.273	0.694	-0.271	-1.601	-0.001
69	A	77	PHE	0	-0.007	0.005	4.972	0.109	0.135	-0.001	-0.001	-0.025	0.000
70	A	78	LEU	0	-0.022	-0.021	8.285	0.122	0.122	0.000	0.000	0.000	0.000
71	A	79	SER	0	0.055	-0.018	5.792	0.016	0.016	0.000	0.000	0.000	0.000
72	A	80	SER	0	-0.014	-0.028	5.502	0.060	0.060	0.000	0.000	0.000	0.000
73	A	81	ALA	0	-0.028	-0.007	7.691	0.192	0.192	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.022	0.017	11.138	0.103	0.103	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.027	0.010	10.071	0.078	0.078	0.000	0.000	0.000	0.000
76	A	84	TRP	0	-0.007	-0.031	9.044	0.156	0.156	0.000	0.000	0.000	0.000
77	A	85	CYS	0	-0.055	-0.014	12.767	0.077	0.077	0.000	0.000	0.000	0.000
78	A	86	ILE	0	0.013	0.006	13.597	0.050	0.050	0.000	0.000	0.000	0.000
79	A	87	GLU	-1	-0.838	-0.935	12.738	-0.095	-0.095	0.000	0.000	0.000	0.000
80	A	88	TRP	0	-0.031	-0.022	14.531	0.035	0.035	0.000	0.000	0.000	0.000
81	A	89	LEU	0	-0.011	-0.004	18.447	0.024	0.024	0.000	0.000	0.000	0.000
82	A	90	GLN	0	-0.014	-0.006	16.806	0.026	0.026	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.008	0.000	19.614	0.020	0.020	0.000	0.000	0.000	0.000
84	A	92	TYR	0	-0.049	-0.042	21.309	0.019	0.019	0.000	0.000	0.000	0.000
85	A	93	PHE	0	0.025	0.001	23.425	0.010	0.010	0.000	0.000	0.000	0.000
86	A	94	LEU	0	-0.049	-0.026	21.408	0.012	0.012	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.006	0.007	24.939	0.011	0.011	0.000	0.000	0.000	0.000
88	A	96	LEU	0	-0.013	-0.015	27.127	0.006	0.006	0.000	0.000	0.000	0.000
89	A	97	ASP	-1	-0.870	-0.928	27.914	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	98	ASP	-1	-0.761	-0.860	27.734	0.026	0.026	0.000	0.000	0.000	0.000
91	A	99	ILE	0	-0.077	-0.034	30.472	0.003	0.003	0.000	0.000	0.000	0.000
92	A	100	MET	0	-0.102	-0.052	31.699	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.904	-0.937	32.836	0.006	0.006	0.000	0.000	0.000	0.000
94	A	102	GLU	-1	-0.883	-0.922	34.728	0.018	0.018	0.000	0.000	0.000	0.000
95	A	103	SER	0	0.026	0.033	30.593	0.005	0.005	0.000	0.000	0.000	0.000
96	A	104	HIS	0	0.010	-0.005	32.726	0.003	0.003	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.014	-0.021	28.739	0.004	0.004	0.000	0.000	0.000	0.000
98	A	106	ARG	1	0.870	0.895	23.694	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.836	0.908	18.297	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	108	GLY	0	0.006	0.010	22.926	0.016	0.016	0.000	0.000	0.000	0.000
101	A	109	GLN	0	-0.017	0.006	23.494	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	110	PRO	0	0.044	0.020	27.204	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	111	CYS	0	-0.011	0.026	28.302	0.003	0.003	0.000	0.000	0.000	0.000
104	A	112	TRP	0	0.003	-0.022	27.220	0.004	0.004	0.000	0.000	0.000	0.000
105	A	113	PHE	0	0.006	-0.013	29.186	0.001	0.001	0.000	0.000	0.000	0.000
106	A	114	ARG	1	0.722	0.849	32.187	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.032	0.005	29.309	0.004	0.004	0.000	0.000	0.000	0.000
108	A	116	PRO	0	0.013	-0.008	33.851	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	117	LYS	1	0.919	0.950	34.899	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.002	0.033	31.063	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	119	GLY	0	0.076	0.043	34.281	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	120	MET	0	0.038	-0.010	34.682	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	121	ILE	0	-0.026	0.004	33.003	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	122	ALA	0	0.017	0.007	30.753	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.018	0.014	30.405	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	124	ASN	0	-0.008	-0.011	31.394	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	125	ASP	-1	-0.751	-0.863	27.914	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.037	0.012	26.578	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	127	ILE	0	0.023	0.004	26.564	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	128	LEU	0	0.001	-0.003	26.537	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.029	-0.007	21.537	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.867	0.924	22.536	0.093	0.093	0.000	0.000	0.000	0.000
123	A	131	ASN	0	-0.061	-0.049	23.825	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	132	HIS	0	0.088	0.045	20.661	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	133	VAL	0	0.032	0.033	19.043	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	134	PRO	0	0.020	0.003	20.203	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	135	ARG	1	0.771	0.857	22.005	0.118	0.118	0.000	0.000	0.000	0.000
128	A	136	ILE	0	0.022	0.019	15.442	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.038	0.008	17.088	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.952	0.982	19.126	0.135	0.135	0.000	0.000	0.000	0.000
131	A	139	LYS	1	0.859	0.926	18.974	0.193	0.193	0.000	0.000	0.000	0.000
132	A	140	HIS	1	0.814	0.887	15.091	0.329	0.329	0.000	0.000	0.000	0.000
133	A	141	PHE	0	0.055	0.029	12.660	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.812	0.911	18.235	0.213	0.213	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.033	-0.014	20.901	0.016	0.016	0.000	0.000	0.000	0.000
136	A	144	LYS	1	0.874	0.956	14.602	0.460	0.460	0.000	0.000	0.000	0.000
137	A	145	PRO	0	0.012	0.002	19.576	0.016	0.016	0.000	0.000	0.000	0.000
138	A	146	TYR	0	0.084	0.045	14.733	0.010	0.010	0.000	0.000	0.000	0.000
139	A	147	TYR	0	-0.027	-0.010	20.609	0.005	0.005	0.000	0.000	0.000	0.000
140	A	148	VAL	0	0.035	0.001	21.588	0.002	0.002	0.000	0.000	0.000	0.000
141	A	149	ASP	-1	-0.804	-0.900	21.521	-0.216	-0.216	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.015	-0.005	16.357	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	151	VAL	0	-0.067	-0.038	20.416	0.008	0.008	0.000	0.000	0.000	0.000
144	A	152	ASP	-1	-0.882	-0.939	23.262	-0.145	-0.145	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.022	-0.005	18.442	0.008	0.008	0.000	0.000	0.000	0.000
146	A	154	PHE	0	-0.006	-0.033	16.395	0.008	0.008	0.000	0.000	0.000	0.000
147	A	155	ASN	0	-0.016	-0.006	22.347	0.019	0.019	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.922	-0.946	25.568	-0.136	-0.136	0.000	0.000	0.000	0.000
149	A	157	VAL	0	-0.010	-0.008	21.389	0.012	0.012	0.000	0.000	0.000	0.000
150	A	158	GLU	-1	-0.801	-0.851	24.433	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	159	PHE	0	0.017	0.001	25.692	0.014	0.014	0.000	0.000	0.000	0.000
152	A	160	GLN	0	-0.026	-0.012	25.894	0.004	0.004	0.000	0.000	0.000	0.000
153	A	161	THR	0	-0.007	-0.009	24.493	0.008	0.008	0.000	0.000	0.000	0.000
154	A	162	ALA	0	-0.004	-0.004	27.082	0.011	0.011	0.000	0.000	0.000	0.000
155	A	163	SER	0	-0.035	-0.023	29.997	0.010	0.010	0.000	0.000	0.000	0.000
156	A	164	GLY	0	0.000	-0.017	29.993	0.006	0.006	0.000	0.000	0.000	0.000
157	A	165	GLN	0	-0.010	-0.012	29.579	0.007	0.007	0.000	0.000	0.000	0.000
158	A	166	MET	0	-0.021	0.008	31.380	0.008	0.008	0.000	0.000	0.000	0.000
159	A	167	ILE	0	-0.005	-0.018	33.488	0.005	0.005	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.830	-0.902	31.886	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	169	LEU	0	0.044	0.039	33.961	0.004	0.004	0.000	0.000	0.000	0.000
162	A	170	ILE	0	-0.028	-0.025	36.639	0.003	0.003	0.000	0.000	0.000	0.000
163	A	171	THR	0	-0.075	-0.047	37.778	0.002	0.002	0.000	0.000	0.000	0.000
164	A	172	THR	0	-0.053	-0.062	36.268	0.003	0.003	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.012	0.017	37.153	0.003	0.003	0.000	0.000	0.000	0.000
166	A	174	VAL	0	-0.056	-0.011	41.036	0.001	0.001	0.000	0.000	0.000	0.000
167	A	175	GLY	0	-0.031	-0.015	43.660	0.000	0.000	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.930	-0.965	46.219	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	177	LYN	0	0.064	0.052	44.074	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.831	-0.896	44.664	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	179	LEU	0	0.036	0.021	42.245	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	180	SER	0	-0.082	-0.058	44.256	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	181	LYS	1	0.851	0.934	43.169	0.011	0.011	0.000	0.000	0.000	0.000
174	A	182	TYR	0	-0.092	-0.048	39.362	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	183	SER	0	0.039	0.002	39.794	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	184	LEU	0	0.087	0.034	36.296	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	185	SER	0	-0.042	-0.015	36.349	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.027	-0.013	36.289	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	187	HIS	0	0.049	0.027	31.425	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.987	0.994	31.685	0.058	0.058	0.000	0.000	0.000	0.000
181	A	189	ARG	1	0.904	0.946	31.327	0.040	0.040	0.000	0.000	0.000	0.000
182	A	190	ILE	0	0.016	0.010	31.017	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	191	VAL	0	0.047	0.034	27.078	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	192	GLN	0	-0.020	-0.009	26.950	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	193	TYR	0	-0.054	-0.051	26.532	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.873	0.949	26.973	0.025	0.025	0.000	0.000	0.000	0.000
187	A	195	THR	0	-0.034	-0.024	23.323	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	196	ALA	0	0.024	0.029	22.187	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	197	TYR	0	0.029	0.018	21.515	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	198	TYR	0	0.032	-0.007	19.006	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.049	-0.034	17.895	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	200	PHE	0	-0.025	-0.005	16.762	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	201	TYR	0	0.046	0.018	16.908	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	202	LEU	0	0.042	0.021	16.972	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	203	PRO	0	0.018	0.009	12.395	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	204	VAL	0	0.037	0.018	12.852	-0.066	-0.066	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.002	0.003	14.273	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	206	CYS	0	-0.033	-0.019	13.419	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	ALA	0	-0.017	-0.012	10.748	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	208	LEU	0	0.020	0.000	12.197	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	209	LEU	0	0.014	0.014	15.410	0.007	0.007	0.000	0.000	0.000	0.000
202	A	210	MET	0	-0.103	-0.029	9.487	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	211	PHE	0	-0.062	-0.025	12.397	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	212	GLY	0	-0.014	0.004	14.393	0.023	0.023	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.916	-0.944	17.351	-0.280	-0.280	0.000	0.000	0.000	0.000
206	A	214	ASP	-1	-0.800	-0.915	19.548	-0.197	-0.197	0.000	0.000	0.000	0.000
207	A	215	LEU	0	0.000	-0.011	18.871	0.005	0.005	0.000	0.000	0.000	0.000
208	A	216	ASP	-1	-0.869	-0.901	22.634	-0.140	-0.140	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.722	0.843	24.261	0.174	0.174	0.000	0.000	0.000	0.000
210	A	218	HIS	0	-0.028	-0.030	20.015	0.001	0.001	0.000	0.000	0.000	0.000
211	A	219	VAL	0	-0.006	-0.002	22.745	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	220	GLU	-1	-0.899	-0.955	24.205	-0.160	-0.160	0.000	0.000	0.000	0.000
213	A	221	VAL	0	0.013	0.003	18.128	0.007	0.007	0.000	0.000	0.000	0.000
214	A	222	LYS	1	0.959	0.988	21.149	0.154	0.154	0.000	0.000	0.000	0.000
215	A	223	ASN	0	-0.009	-0.018	22.642	0.007	0.007	0.000	0.000	0.000	0.000
216	A	224	VAL	0	0.004	0.012	21.320	0.012	0.012	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.003	0.000	17.122	0.012	0.012	0.000	0.000	0.000	0.000
218	A	226	VAL	0	0.004	0.009	21.100	0.011	0.011	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.870	-0.919	24.169	-0.068	-0.068	0.000	0.000	0.000	0.000
220	A	228	MET	0	-0.051	-0.014	18.874	0.010	0.010	0.000	0.000	0.000	0.000
221	A	229	GLY	0	0.016	0.001	22.108	0.012	0.012	0.000	0.000	0.000	0.000
222	A	230	THR	0	-0.033	-0.031	22.835	0.014	0.014	0.000	0.000	0.000	0.000
223	A	231	TYR	0	-0.057	-0.054	23.264	0.009	0.009	0.000	0.000	0.000	0.000
224	A	232	PHE	0	0.000	-0.001	19.581	0.011	0.011	0.000	0.000	0.000	0.000
225	A	233	GLN	0	0.039	0.016	23.680	0.009	0.009	0.000	0.000	0.000	0.000
226	A	234	VAL	0	0.000	0.011	26.100	0.010	0.010	0.000	0.000	0.000	0.000
227	A	235	GLN	0	-0.043	-0.024	23.220	0.003	0.003	0.000	0.000	0.000	0.000
228	A	236	ASP	-1	-0.831	-0.899	23.891	0.031	0.031	0.000	0.000	0.000	0.000
229	A	237	ASP	-1	-0.780	-0.872	26.626	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	238	TYR	0	-0.013	-0.010	29.389	0.006	0.006	0.000	0.000	0.000	0.000
231	A	239	LEU	0	-0.006	-0.023	24.806	0.007	0.007	0.000	0.000	0.000	0.000
232	A	240	ASP	-1	-0.826	-0.886	28.929	0.044	0.044	0.000	0.000	0.000	0.000
233	A	241	CYS	0	-0.053	-0.008	30.510	0.003	0.003	0.000	0.000	0.000	0.000
234	A	242	PHE	0	0.003	-0.020	32.317	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	GLY	0	-0.001	0.017	28.861	0.003	0.003	0.000	0.000	0.000	0.000
236	A	244	ALA	0	0.003	0.006	28.974	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	245	PRO	0	0.066	0.029	28.243	0.008	0.008	0.000	0.000	0.000	0.000
238	A	246	GLU	-1	-0.914	-0.963	27.946	0.104	0.104	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.072	-0.030	23.856	0.018	0.018	0.000	0.000	0.000	0.000
240	A	248	ILE	0	-0.079	-0.054	23.583	0.015	0.015	0.000	0.000	0.000	0.000
241	A	249	GLY	0	-0.056	-0.014	24.241	0.003	0.003	0.000	0.000	0.000	0.000
242	A	250	LYS	1	0.862	0.917	25.532	-0.047	-0.047	0.000	0.000	0.000	0.000
243	A	251	ILE	0	0.000	-0.016	28.388	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	GLY	0	0.001	0.018	31.499	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	253	THR	0	-0.006	-0.017	32.250	0.002	0.002	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.750	-0.871	32.341	0.004	0.004	0.000	0.000	0.000	0.000
247	A	255	ILE	0	-0.060	-0.028	35.063	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	256	GLU	-1	-0.829	-0.933	38.297	0.027	0.027	0.000	0.000	0.000	0.000
249	A	257	ASP	-1	-0.843	-0.887	35.384	0.021	0.021	0.000	0.000	0.000	0.000
250	A	258	PHE	0	0.002	0.002	38.030	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	259	LYS	1	0.887	0.954	30.406	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	260	CYS	0	-0.025	0.006	35.521	0.001	0.001	0.000	0.000	0.000	0.000
253	A	261	SER	0	-0.026	-0.016	33.551	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	262	TRP	0	0.028	-0.019	32.607	0.001	0.001	0.000	0.000	0.000	0.000
255	A	263	LEU	0	-0.006	0.000	33.895	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	VAL	0	0.049	0.034	36.678	0.000	0.000	0.000	0.000	0.000	0.000
257	A	265	VAL	0	-0.035	-0.017	36.999	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	266	LYS	1	0.837	0.900	37.114	0.017	0.017	0.000	0.000	0.000	0.000
259	A	267	ALA	0	0.009	0.000	39.711	0.000	0.000	0.000	0.000	0.000	0.000
260	A	268	LEU	0	-0.046	-0.036	42.351	0.000	0.000	0.000	0.000	0.000	0.000
261	A	269	GLU	-1	-0.905	-0.923	40.913	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	270	LEU	0	-0.036	-0.023	41.899	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	ALA	0	-0.052	0.003	45.497	0.001	0.001	0.000	0.000	0.000	0.000
264	A	272	ASN	0	0.043	0.022	47.861	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	273	GLU	-1	-0.880	-0.970	50.985	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	274	GLU	-1	-0.959	-0.973	53.559	0.007	0.007	0.000	0.000	0.000	0.000
267	A	275	GLN	0	0.047	0.029	48.249	0.000	0.000	0.000	0.000	0.000	0.000
268	A	276	LYS	1	1.019	1.020	48.417	0.008	0.008	0.000	0.000	0.000	0.000
269	A	277	LYS	1	0.812	0.895	49.492	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	278	THR	0	0.002	-0.006	48.225	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	LEU	0	0.002	0.004	43.621	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	HIS	0	-0.039	-0.034	46.533	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	281	GLU	-1	-0.859	-0.903	48.447	0.005	0.005	0.000	0.000	0.000	0.000
274	A	282	ASN	0	-0.061	-0.037	46.690	0.003	0.003	0.000	0.000	0.000	0.000
275	A	283	TYR	0	-0.001	-0.013	37.766	0.003	0.003	0.000	0.000	0.000	0.000
276	A	284	GLY	0	0.004	0.010	41.760	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	285	LYS	1	0.819	0.909	42.805	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	286	LYS	1	0.837	0.880	39.057	-0.017	-0.017	0.000	0.000	0.000	0.000
279	A	287	ASP	-1	-0.805	-0.873	43.349	0.026	0.026	0.000	0.000	0.000	0.000
280	A	288	PRO	0	0.055	0.008	43.251	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	289	ALA	0	-0.015	-0.006	44.338	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	SER	0	-0.077	-0.068	46.189	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	291	VAL	0	0.024	0.013	40.084	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	292	ALA	0	-0.019	-0.004	42.698	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	293	LYS	1	0.895	0.948	44.326	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	294	VAL	0	-0.010	0.007	41.293	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	295	LYS	1	0.886	0.923	35.892	-0.038	-0.038	0.000	0.000	0.000	0.000
288	A	296	GLU	-1	-0.902	-0.940	41.694	0.022	0.022	0.000	0.000	0.000	0.000
289	A	297	VAL	0	-0.010	-0.004	44.682	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	298	TYR	0	0.009	-0.019	37.857	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	299	HIS	0	0.051	0.034	39.105	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	300	THR	0	-0.063	-0.023	42.484	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	301	LEU	0	-0.078	-0.040	43.261	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	302	ASN	0	-0.028	-0.013	40.549	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	303	LEU	0	0.032	0.002	37.562	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	304	GLN	0	0.015	0.011	35.420	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	305	ALA	0	0.033	0.031	35.263	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	306	VAL	0	0.013	0.011	36.750	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	307	PHE	0	-0.005	-0.003	28.033	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	308	GLU	-1	-0.958	-0.980	32.052	0.016	0.016	0.000	0.000	0.000	0.000
301	A	309	ASP	-1	-0.932	-0.965	32.765	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	310	TYR	0	0.016	0.004	29.390	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	311	GLU	-1	-0.758	-0.852	26.386	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	312	ALA	0	-0.037	-0.021	28.923	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	313	THR	0	-0.031	-0.022	30.530	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	314	SER	0	-0.043	-0.037	27.908	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	315	TYR	0	0.003	0.003	22.525	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	316	LYS	1	0.994	1.002	26.256	0.033	0.033	0.000	0.000	0.000	0.000
309	A	317	LYS	1	0.895	0.950	28.509	0.068	0.068	0.000	0.000	0.000	0.000
310	A	318	LEU	0	0.010	0.026	23.273	-0.009	-0.009	0.000	0.000	0.000	0.000
311	A	319	ILE	0	0.016	0.004	22.438	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	320	THR	0	-0.037	-0.030	24.805	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	321	SER	0	-0.072	-0.055	25.332	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	322	ILE	0	-0.054	-0.028	19.815	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	323	GLU	-1	-0.833	-0.903	22.817	-0.116	-0.116	0.000	0.000	0.000	0.000
316	A	324	ASN	0	-0.059	-0.021	24.547	0.000	0.000	0.000	0.000	0.000	0.000
317	A	325	HIS	0	0.033	0.027	21.618	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	326	PRO	0	0.026	0.006	23.486	-0.006	-0.006	0.000	0.000	0.000	0.000
319	A	327	SER	0	0.015	0.023	18.733	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	328	LYS	1	1.009	0.983	17.709	0.249	0.249	0.000	0.000	0.000	0.000
321	A	329	ALA	0	0.035	0.025	14.593	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	330	VAL	0	0.065	0.022	14.707	-0.028	-0.028	0.000	0.000	0.000	0.000
323	A	331	GLN	0	-0.042	-0.018	16.463	0.003	0.003	0.000	0.000	0.000	0.000
324	A	332	ALA	0	-0.012	0.000	13.482	0.021	0.021	0.000	0.000	0.000	0.000
325	A	333	VAL	0	0.031	0.026	11.427	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	334	LEU	0	-0.007	-0.010	13.345	0.024	0.024	0.000	0.000	0.000	0.000
327	A	335	LYS	1	0.834	0.882	16.585	0.164	0.164	0.000	0.000	0.000	0.000
328	A	336	SER	0	-0.005	0.025	10.585	0.067	0.067	0.000	0.000	0.000	0.000
329	A	337	PHE	0	-0.029	-0.029	11.396	0.056	0.056	0.000	0.000	0.000	0.000
330	A	338	LEU	0	0.016	-0.008	15.233	0.037	0.037	0.000	0.000	0.000	0.000
331	A	339	GLY	0	-0.012	-0.012	16.907	0.029	0.029	0.000	0.000	0.000	0.000
332	A	340	LYS	1	0.889	0.971	12.358	0.249	0.249	0.000	0.000	0.000	0.000
333	A	341	ILE	0	-0.050	-0.028	15.819	0.027	0.027	0.000	0.000	0.000	0.000
334	A	342	TYR	0	0.046	0.034	19.248	0.015	0.015	0.000	0.000	0.000	0.000
335	A	343	LYS	1	0.836	0.915	21.562	0.007	0.007	0.000	0.000	0.000	0.000
336	A	344	ARG	1	0.718	0.860	20.248	0.009	0.009	0.000	0.000	0.000	0.000
337	A	345	GLN	0	0.027	-0.003	21.803	0.010	0.010	0.000	0.000	0.000	0.000
338	A	346	LYS	1	0.961	1.001	18.744	-0.200	-0.200	0.000	0.000	0.000	0.000

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