FMO DATABASE

FMODB ID: NN45Q

Calculation Name: 3HJL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HJL

Chain ID: A

ChEMBL ID:

UniProt ID: O66891

Base Structure: X-ray

Registration Date: 2023-09-24

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3668850.209435
FMO2-HF: Nuclear repulsion	3543351.670741
FMO2-HF: Total energy	-125498.538694
FMO2-MP2: Total energy	-125869.570237

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:5:LYS)

Summations of interaction energy for fragment #1(A:5:LYS)

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.
-303.065	-303.545	32.696	-17.66	-14.557	-0.188

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.884 / q_NPA : 0.904

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	7	ALA	0	0.005	-0.006	3.893	-1.816	-0.225	-0.006	-0.715	-0.870	0.002
4	A	8	LEU	0	0.044	0.028	2.327	-0.149	1.209	1.823	-0.719	-2.462	-0.003
5	A	9	SER	0	0.028	0.026	2.932	1.649	2.968	0.102	-0.476	-0.945	-0.001
6	A	10	LYS	1	0.937	0.960	4.140	31.028	31.255	0.001	-0.036	-0.193	0.000
7	A	11	ALA	0	0.004	0.008	7.496	2.713	2.713	0.000	0.000	0.000	0.000
8	A	12	GLN	0	0.023	-0.005	2.568	-8.684	-5.941	0.207	-1.474	-1.477	-0.013
9	A	13	LYS	1	0.792	0.885	7.346	29.684	29.684	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.014	-0.006	9.515	2.490	2.490	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.002	0.000	10.075	2.022	2.022	0.000	0.000	0.000	0.000
12	A	16	VAL	0	0.045	0.020	9.516	1.759	1.759	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.018	-0.003	12.223	2.206	2.206	0.000	0.000	0.000	0.000
14	A	18	LEU	0	-0.051	-0.021	15.144	1.525	1.525	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.032	-0.017	14.218	1.180	1.180	0.000	0.000	0.000	0.000
16	A	20	SER	0	0.012	0.004	15.405	0.484	0.484	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.040	-0.020	18.064	0.909	0.909	0.000	0.000	0.000	0.000
18	A	22	PRO	0	0.015	0.004	20.451	0.253	0.253	0.000	0.000	0.000	0.000
19	A	23	GLU	-1	-0.845	-0.910	24.207	-11.904	-11.904	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.880	-0.932	25.806	-11.133	-11.133	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.059	-0.031	22.492	0.227	0.227	0.000	0.000	0.000	0.000
22	A	26	SER	0	0.054	0.016	21.145	0.215	0.215	0.000	0.000	0.000	0.000
23	A	27	MET	0	0.009	-0.002	22.788	0.059	0.059	0.000	0.000	0.000	0.000
24	A	28	ASN	0	-0.070	-0.030	25.681	0.630	0.630	0.000	0.000	0.000	0.000
25	A	29	ILE	0	0.072	0.038	19.118	0.053	0.053	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.013	-0.016	22.172	-0.113	-0.113	0.000	0.000	0.000	0.000
27	A	31	LYS	1	0.835	0.915	23.746	10.894	10.894	0.000	0.000	0.000	0.000
28	A	32	GLU	-1	-0.987	-0.980	24.281	-11.680	-11.680	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.045	-0.006	18.061	-0.123	-0.123	0.000	0.000	0.000	0.000
30	A	34	SER	0	-0.039	-0.053	21.469	0.419	0.419	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.818	-0.919	21.703	-14.290	-14.290	0.000	0.000	0.000	0.000
32	A	36	GLU	-1	-0.850	-0.909	18.691	-15.967	-15.967	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.878	-0.902	17.366	-16.123	-16.123	0.000	0.000	0.000	0.000
34	A	38	LEU	0	0.024	0.027	16.965	-1.353	-1.353	0.000	0.000	0.000	0.000
35	A	39	GLN	0	-0.013	-0.026	17.274	-1.712	-1.712	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.767	0.863	13.811	16.454	16.454	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.005	0.001	12.519	-2.278	-2.278	0.000	0.000	0.000	0.000
38	A	42	PHE	0	0.025	0.002	12.846	-1.518	-1.518	0.000	0.000	0.000	0.000
39	A	43	ALA	0	-0.043	-0.020	13.178	-0.702	-0.702	0.000	0.000	0.000	0.000
40	A	44	LEU	0	-0.034	-0.032	7.866	-2.097	-2.097	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.017	0.013	8.419	-3.645	-3.645	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.898	0.948	10.517	19.132	19.132	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.972	-0.978	8.229	-34.739	-34.739	0.000	0.000	0.000	0.000
44	A	48	LEU	0	-0.055	-0.012	5.843	-7.600	-7.600	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.791	-0.870	1.759	-161.187	-168.905	30.569	-14.240	-8.610	-0.173
46	A	50	SER	0	-0.062	-0.024	5.822	2.548	2.548	0.000	0.000	0.000	0.000
47	A	51	VAL	0	-0.017	-0.009	7.018	-2.719	-2.719	0.000	0.000	0.000	0.000
48	A	52	PRO	0	0.008	-0.001	9.691	2.171	2.171	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.834	-0.908	13.004	-17.396	-17.396	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.897	-0.940	15.536	-17.489	-17.489	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.931	-0.972	9.776	-29.708	-29.708	0.000	0.000	0.000	0.000
52	A	56	ILE	0	-0.055	-0.024	11.267	-1.024	-1.024	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.824	-0.897	12.650	-16.242	-16.242	0.000	0.000	0.000	0.000
54	A	58	ASN	0	-0.019	-0.015	13.505	0.686	0.686	0.000	0.000	0.000	0.000
55	A	59	ILE	0	-0.008	-0.004	8.009	-0.081	-0.081	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.002	0.001	11.999	0.371	0.371	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.919	-0.974	14.998	-14.950	-14.950	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.908	-0.937	11.715	-25.635	-25.635	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.008	-0.015	11.409	0.804	0.804	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.012	0.009	15.134	1.224	1.224	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.840	-0.929	18.470	-13.400	-13.400	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.864	-0.922	13.423	-22.278	-22.278	0.000	0.000	0.000	0.000
63	A	67	ILE	0	-0.005	-0.004	16.952	0.906	0.906	0.000	0.000	0.000	0.000
64	A	68	LYS	1	0.848	0.939	19.354	14.719	14.719	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.826	0.904	20.595	15.261	15.261	0.000	0.000	0.000	0.000
66	A	70	ALA	0	-0.022	0.006	19.454	0.441	0.441	0.000	0.000	0.000	0.000
67	A	71	GLY	0	0.018	0.021	21.604	0.392	0.392	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.039	-0.020	20.895	0.718	0.718	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.857	0.911	24.219	11.151	11.151	0.000	0.000	0.000	0.000
70	A	74	ILE	0	0.033	0.017	21.775	0.252	0.252	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.840	0.898	25.341	10.604	10.604	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.805	0.895	26.157	11.821	11.821	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.009	0.004	23.507	-0.449	-0.449	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.857	-0.933	22.431	-13.960	-13.960	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.782	-0.877	22.640	-12.387	-12.387	0.000	0.000	0.000	0.000
76	A	80	PHE	0	-0.026	-0.010	16.775	-0.489	-0.489	0.000	0.000	0.000	0.000
77	A	81	ILE	0	0.043	0.017	18.237	-1.144	-1.144	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.861	-0.922	18.012	-14.800	-14.800	0.000	0.000	0.000	0.000
79	A	83	ASN	0	-0.036	-0.033	18.480	-0.293	-0.293	0.000	0.000	0.000	0.000
80	A	84	ILE	0	0.019	0.015	12.719	-0.914	-0.914	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.753	0.849	13.972	15.085	15.085	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.780	0.891	16.107	15.303	15.303	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.050	-0.011	11.668	-0.129	-0.129	0.000	0.000	0.000	0.000
84	A	88	ILE	0	0.018	0.006	8.449	-2.075	-2.075	0.000	0.000	0.000	0.000
85	A	89	PRO	0	-0.009	0.012	9.218	2.297	2.297	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.092	0.044	11.376	-1.643	-1.643	0.000	0.000	0.000	0.000
87	A	91	THR	0	0.008	-0.038	11.575	0.163	0.163	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.017	-0.025	13.701	1.552	1.552	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.032	0.022	15.995	1.276	1.276	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.772	-0.844	15.148	-20.061	-20.061	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.876	0.934	14.538	22.441	22.441	0.000	0.000	0.000	0.000
92	A	96	PHE	0	-0.019	-0.020	19.613	0.785	0.785	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.971	1.000	19.579	16.074	16.074	0.000	0.000	0.000	0.000
94	A	98	GLY	0	0.064	0.037	22.730	0.647	0.647	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.021	-0.019	23.050	0.618	0.618	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.019	-0.009	25.253	0.600	0.600	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.890	-0.946	26.066	-11.744	-11.744	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.016	-0.005	27.388	0.500	0.500	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.019	0.009	30.184	0.416	0.416	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.829	-0.898	31.718	-9.169	-9.169	0.000	0.000	0.000	0.000
101	A	105	ALA	0	0.026	0.007	33.292	0.377	0.377	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.820	-0.894	34.524	-8.654	-8.654	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.854	0.910	35.681	9.331	9.331	0.000	0.000	0.000	0.000
104	A	108	ILE	0	-0.018	-0.002	37.820	0.272	0.272	0.000	0.000	0.000	0.000
105	A	109	LEU	0	0.014	0.002	37.606	0.271	0.271	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.802	0.880	37.670	8.897	8.897	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.840	-0.889	42.169	-7.260	-7.260	0.000	0.000	0.000	0.000
108	A	112	ILE	0	0.008	0.008	43.950	0.229	0.229	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.791	-0.889	44.410	-7.095	-7.095	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.754	0.855	44.417	7.458	7.458	0.000	0.000	0.000	0.000
111	A	115	VAL	0	-0.032	0.005	48.710	0.190	0.190	0.000	0.000	0.000	0.000
112	A	116	ASP	-1	-0.790	-0.873	51.095	-5.744	-5.744	0.000	0.000	0.000	0.000
113	A	117	SER	0	0.035	-0.037	52.783	-0.075	-0.075	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.838	0.901	53.934	5.510	5.510	0.000	0.000	0.000	0.000
115	A	119	ILE	0	-0.002	0.006	53.803	0.040	0.040	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.036	0.023	48.993	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.029	0.011	52.350	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	122	SER	0	-0.085	-0.042	54.483	0.061	0.061	0.000	0.000	0.000	0.000
119	A	123	LEU	0	0.031	0.012	51.775	0.065	0.065	0.000	0.000	0.000	0.000
120	A	124	LEU	0	0.020	0.009	48.150	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.845	0.920	52.192	5.573	5.573	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.037	-0.022	54.718	0.127	0.127	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.826	-0.883	48.269	-6.816	-6.816	0.000	0.000	0.000	0.000
124	A	128	HIS	0	0.011	0.001	48.316	0.049	0.049	0.000	0.000	0.000	0.000
125	A	129	PRO	0	0.038	-0.011	48.930	-0.122	-0.122	0.000	0.000	0.000	0.000
126	A	130	GLN	0	0.035	0.030	43.500	0.097	0.097	0.000	0.000	0.000	0.000
127	A	131	THR	0	0.019	0.008	44.483	-0.232	-0.232	0.000	0.000	0.000	0.000
128	A	132	ILE	0	0.001	0.008	45.077	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.019	-0.012	45.701	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.008	-0.001	39.557	-0.117	-0.117	0.000	0.000	0.000	0.000
131	A	135	PHE	0	0.050	0.023	41.566	-0.143	-0.143	0.000	0.000	0.000	0.000
132	A	136	LEU	0	-0.012	-0.017	43.128	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	137	SER	0	-0.072	-0.040	40.777	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	138	GLN	0	-0.042	-0.025	36.509	-0.449	-0.449	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.004	0.023	40.362	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.032	-0.035	43.083	0.016	0.016	0.000	0.000	0.000	0.000
137	A	141	PRO	0	0.019	-0.002	43.816	0.138	0.138	0.000	0.000	0.000	0.000
138	A	142	LYS	1	0.854	0.925	46.873	6.326	6.326	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.904	0.966	47.156	6.632	6.632	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.015	0.001	46.634	0.152	0.152	0.000	0.000	0.000	0.000
141	A	145	ALA	0	0.002	0.002	48.669	0.134	0.134	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.803	-0.867	51.891	-6.099	-6.099	0.000	0.000	0.000	0.000
143	A	147	ILE	0	0.008	0.008	49.007	0.154	0.154	0.000	0.000	0.000	0.000
144	A	148	ILE	0	0.013	0.009	50.956	0.118	0.118	0.000	0.000	0.000	0.000
145	A	149	GLN	0	-0.057	-0.045	53.832	0.102	0.102	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.074	-0.048	56.274	0.215	0.215	0.000	0.000	0.000	0.000
147	A	151	LEU	0	0.012	0.032	52.570	0.048	0.048	0.000	0.000	0.000	0.000
148	A	152	PRO	0	0.011	-0.012	57.224	0.086	0.086	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.805	-0.907	58.545	-5.514	-5.514	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.857	-0.921	58.951	-5.423	-5.423	0.000	0.000	0.000	0.000
151	A	155	LEU	0	0.006	0.016	53.514	-0.084	-0.084	0.000	0.000	0.000	0.000
152	A	156	LYS	1	0.832	0.931	54.297	5.409	5.409	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.827	0.905	53.830	5.330	5.330	0.000	0.000	0.000	0.000
154	A	158	GLU	-1	-0.760	-0.847	52.178	-6.352	-6.352	0.000	0.000	0.000	0.000
155	A	159	VAL	0	0.015	-0.001	48.989	-0.140	-0.140	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.009	0.000	49.094	-0.161	-0.161	0.000	0.000	0.000	0.000
157	A	161	LYS	1	0.811	0.894	49.138	6.185	6.185	0.000	0.000	0.000	0.000
158	A	162	ARG	1	0.821	0.885	47.095	6.609	6.609	0.000	0.000	0.000	0.000
159	A	163	ILE	0	0.021	0.021	44.401	-0.169	-0.169	0.000	0.000	0.000	0.000
160	A	164	ALA	0	-0.047	-0.016	44.115	-0.181	-0.181	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.088	-0.051	44.287	0.004	0.004	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.054	-0.023	40.286	-0.104	-0.104	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.930	-0.958	37.205	-8.524	-8.524	0.000	0.000	0.000	0.000
164	A	168	ASN	0	-0.048	-0.029	33.373	-0.541	-0.541	0.000	0.000	0.000	0.000
165	A	169	VAL	0	0.017	0.006	35.193	0.286	0.286	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.018	0.007	33.038	-0.307	-0.307	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.084	0.028	32.329	0.221	0.221	0.000	0.000	0.000	0.000
168	A	172	GLN	0	0.024	0.000	29.779	0.571	0.571	0.000	0.000	0.000	0.000
169	A	173	TYR	0	-0.019	-0.001	34.317	0.212	0.212	0.000	0.000	0.000	0.000
170	A	174	VAL	0	0.008	0.002	37.476	0.252	0.252	0.000	0.000	0.000	0.000
171	A	175	LYS	1	0.861	0.938	33.205	9.899	9.899	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.855	-0.925	37.913	-8.138	-8.138	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.021	-0.009	39.533	0.241	0.241	0.000	0.000	0.000	0.000
174	A	178	ALA	0	-0.013	-0.018	41.272	0.233	0.233	0.000	0.000	0.000	0.000
175	A	179	GLN	0	-0.024	-0.017	37.944	0.012	0.012	0.000	0.000	0.000	0.000
176	A	180	ILE	0	0.071	0.037	42.664	0.201	0.201	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.054	-0.020	45.390	0.224	0.224	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.023	-0.025	43.453	0.190	0.190	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.916	-0.950	44.466	-7.198	-7.198	0.000	0.000	0.000	0.000
180	A	184	GLU	-1	-0.759	-0.862	48.039	-5.904	-5.904	0.000	0.000	0.000	0.000
181	A	185	ILE	0	-0.036	-0.014	49.539	0.183	0.183	0.000	0.000	0.000	0.000
182	A	186	SER	0	0.008	0.005	50.071	0.123	0.123	0.000	0.000	0.000	0.000
183	A	187	SER	0	-0.092	-0.067	52.053	0.174	0.174	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.024	-0.024	53.865	0.154	0.154	0.000	0.000	0.000	0.000
185	A	189	GLY	0	0.028	0.018	55.404	0.125	0.125	0.000	0.000	0.000	0.000
186	A	190	ALA	0	-0.008	-0.004	55.550	0.112	0.112	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.767	0.889	55.363	6.013	6.013	0.000	0.000	0.000	0.000
188	A	192	GLU	-1	-0.917	-0.957	59.973	-5.175	-5.175	0.000	0.000	0.000	0.000
189	A	193	ALA	0	-0.023	0.007	59.994	0.100	0.100	0.000	0.000	0.000	0.000
190	A	194	LEU	0	-0.021	-0.016	61.973	0.035	0.035	0.000	0.000	0.000	0.000
191	A	195	LYS	1	0.799	0.888	61.347	5.262	5.262	0.000	0.000	0.000	0.000
192	A	196	LEU	0	0.019	0.007	63.288	0.096	0.096	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.806	-0.888	63.010	-5.069	-5.069	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.025	0.005	61.839	0.053	0.053	0.000	0.000	0.000	0.000
195	A	199	THR	0	0.019	0.005	61.121	0.025	0.025	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.039	0.024	63.603	0.043	0.043	0.000	0.000	0.000	0.000
197	A	201	VAL	0	-0.021	-0.010	65.733	0.060	0.060	0.000	0.000	0.000	0.000
198	A	202	ALA	0	0.003	0.000	63.520	0.040	0.040	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.033	0.020	65.646	0.031	0.031	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.847	-0.923	68.087	-4.411	-4.411	0.000	0.000	0.000	0.000
201	A	205	LEU	0	-0.054	-0.008	66.471	0.061	0.061	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.007	-0.019	64.745	0.040	0.040	0.000	0.000	0.000	0.000
203	A	207	ASN	0	-0.068	-0.039	69.324	0.013	0.013	0.000	0.000	0.000	0.000
204	A	208	THR	0	-0.084	-0.048	72.750	0.086	0.086	0.000	0.000	0.000	0.000
205	A	209	LEU	0	-0.051	-0.013	68.180	0.041	0.041	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.795	-0.855	72.460	-4.528	-4.528	0.000	0.000	0.000	0.000
207	A	211	LYS	1	0.897	0.924	71.929	4.455	4.455	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.931	-0.955	70.643	-4.551	-4.551	0.000	0.000	0.000	0.000
209	A	213	THR	0	-0.038	-0.063	67.739	-0.110	-0.110	0.000	0.000	0.000	0.000
210	A	214	ARG	1	0.844	0.925	66.994	4.431	4.431	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.795	-0.896	66.511	-4.892	-4.892	0.000	0.000	0.000	0.000
212	A	216	LEU	0	-0.035	-0.010	64.525	-0.096	-0.096	0.000	0.000	0.000	0.000
213	A	217	ILE	0	-0.034	-0.008	62.103	-0.112	-0.112	0.000	0.000	0.000	0.000
214	A	218	LEU	0	-0.030	-0.016	61.465	-0.104	-0.104	0.000	0.000	0.000	0.000
215	A	219	GLN	0	0.002	0.002	60.494	-0.032	-0.032	0.000	0.000	0.000	0.000
216	A	220	SER	0	0.014	0.004	57.198	-0.096	-0.096	0.000	0.000	0.000	0.000
217	A	221	ILE	0	-0.004	-0.003	56.945	-0.111	-0.111	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.037	0.014	56.637	-0.103	-0.103	0.000	0.000	0.000	0.000
219	A	223	GLN	0	-0.121	-0.064	54.919	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.999	-0.980	52.204	-6.316	-6.316	0.000	0.000	0.000	0.000
221	A	225	ASP	-1	-0.861	-0.951	51.833	-6.241	-6.241	0.000	0.000	0.000	0.000
222	A	226	PRO	0	0.025	0.015	53.820	0.120	0.120	0.000	0.000	0.000	0.000
223	A	227	LEU	0	-0.025	-0.008	53.868	0.122	0.122	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.065	-0.028	55.360	0.103	0.103	0.000	0.000	0.000	0.000
225	A	229	GLU	-1	-0.806	-0.897	57.873	-5.191	-5.191	0.000	0.000	0.000	0.000
226	A	230	GLU	-1	-0.776	-0.856	60.433	-4.967	-4.967	0.000	0.000	0.000	0.000
227	A	231	ARG	1	0.879	0.936	56.644	5.763	5.763	0.000	0.000	0.000	0.000
228	A	232	ILE	0	-0.029	-0.008	61.318	0.058	0.058	0.000	0.000	0.000	0.000
229	A	233	ARG	1	0.829	0.874	64.349	5.055	5.055	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-1.001	-1.007	63.960	-5.023	-5.023	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.730	0.849	65.763	4.997	4.997	0.000	0.000	0.000	0.000
232	A	236	MET	0	-0.027	0.014	68.230	0.018	0.018	0.000	0.000	0.000	0.000
233	A	237	PHE	0	0.014	0.013	70.664	0.090	0.090	0.000	0.000	0.000	0.000
234	A	238	THR	0	0.007	0.000	72.098	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	239	PHE	0	0.033	-0.006	73.723	0.072	0.072	0.000	0.000	0.000	0.000
236	A	240	GLU	-1	-0.779	-0.903	76.438	-4.085	-4.085	0.000	0.000	0.000	0.000
237	A	241	ASP	-1	-0.758	-0.866	75.477	-4.284	-4.284	0.000	0.000	0.000	0.000
238	A	242	ILE	0	-0.036	-0.016	78.665	0.049	0.049	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.681	0.801	80.551	4.072	4.072	0.000	0.000	0.000	0.000
240	A	244	LYS	1	0.814	0.895	76.768	4.326	4.326	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.019	0.018	80.238	0.029	0.029	0.000	0.000	0.000	0.000
242	A	246	SER	0	0.021	-0.008	84.044	0.062	0.062	0.000	0.000	0.000	0.000
243	A	247	ASP	-1	-0.844	-0.925	87.012	-3.692	-3.692	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.919	0.948	89.015	3.573	3.573	0.000	0.000	0.000	0.000
245	A	249	ASP	-1	-0.711	-0.865	83.734	-3.869	-3.869	0.000	0.000	0.000	0.000
246	A	250	ILE	0	-0.012	0.009	84.699	-0.036	-0.036	0.000	0.000	0.000	0.000
247	A	251	ILE	0	-0.039	-0.013	86.102	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	252	GLU	-1	-0.803	-0.886	84.552	-3.754	-3.754	0.000	0.000	0.000	0.000
249	A	253	ILE	0	0.038	0.021	80.833	-0.031	-0.031	0.000	0.000	0.000	0.000
250	A	254	LEU	0	-0.048	-0.029	82.820	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	255	LYS	1	0.705	0.849	85.140	3.753	3.753	0.000	0.000	0.000	0.000
252	A	256	VAL	0	-0.038	-0.012	78.770	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	257	VAL	0	-0.030	-0.006	78.863	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.754	-0.842	78.862	-4.050	-4.050	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.868	0.919	80.889	3.722	3.722	0.000	0.000	0.000	0.000
256	A	260	ASN	0	-0.033	-0.041	80.481	0.039	0.039	0.000	0.000	0.000	0.000
257	A	261	THR	0	-0.019	-0.033	76.075	-0.038	-0.038	0.000	0.000	0.000	0.000
258	A	262	LEU	0	0.011	0.010	78.702	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	263	MET	0	-0.052	-0.019	81.155	0.019	0.019	0.000	0.000	0.000	0.000
260	A	264	ILE	0	0.007	0.006	76.434	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	265	ALA	0	-0.007	-0.010	77.574	-0.020	-0.020	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.001	-0.005	78.534	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.017	-0.003	80.132	0.033	0.033	0.000	0.000	0.000	0.000
264	A	268	GLY	0	-0.052	-0.026	78.595	0.020	0.020	0.000	0.000	0.000	0.000
265	A	269	ALA	0	0.009	0.021	78.544	-0.058	-0.058	0.000	0.000	0.000	0.000
266	A	270	PRO	0	-0.008	-0.010	80.053	0.057	0.057	0.000	0.000	0.000	0.000
267	A	271	GLU	-1	-0.798	-0.890	83.280	-3.720	-3.720	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.808	-0.893	85.205	-3.855	-3.855	0.000	0.000	0.000	0.000
269	A	273	ILE	0	0.038	0.036	81.027	0.030	0.030	0.000	0.000	0.000	0.000
270	A	274	LYS	1	0.855	0.931	84.131	3.863	3.863	0.000	0.000	0.000	0.000
271	A	275	GLN	0	-0.051	-0.042	86.445	0.056	0.056	0.000	0.000	0.000	0.000
272	A	276	LYS	1	0.837	0.961	86.074	3.806	3.806	0.000	0.000	0.000	0.000
273	A	277	PHE	0	0.062	0.028	81.540	0.003	0.003	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.023	-0.024	87.494	0.036	0.036	0.000	0.000	0.000	0.000
275	A	279	SER	0	-0.084	-0.066	90.624	0.038	0.038	0.000	0.000	0.000	0.000
276	A	280	ASN	0	-0.030	-0.026	89.388	0.064	0.064	0.000	0.000	0.000	0.000
277	A	281	MET	0	-0.028	0.011	87.425	0.002	0.002	0.000	0.000	0.000	0.000
278	A	282	SER	0	-0.019	-0.012	92.327	0.055	0.055	0.000	0.000	0.000	0.000
279	A	283	LYS	1	1.029	0.995	95.324	3.223	3.223	0.000	0.000	0.000	0.000
280	A	284	ARG	1	0.937	0.961	96.535	3.364	3.364	0.000	0.000	0.000	0.000
281	A	285	ALA	0	-0.005	0.007	91.938	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	286	ALA	0	0.085	0.039	92.109	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	287	LYS	1	0.758	0.863	92.808	3.363	3.363	0.000	0.000	0.000	0.000
284	A	288	LEU	0	-0.008	0.000	91.621	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	289	PHE	0	0.025	0.005	84.504	-0.023	-0.023	0.000	0.000	0.000	0.000
286	A	290	LEU	0	0.003	-0.005	88.802	-0.036	-0.036	0.000	0.000	0.000	0.000
287	A	291	GLU	-1	-0.780	-0.871	90.214	-3.438	-3.438	0.000	0.000	0.000	0.000
288	A	292	ASP	-1	-0.810	-0.915	87.420	-3.698	-3.698	0.000	0.000	0.000	0.000
289	A	293	MET	0	-0.069	-0.027	84.941	-0.061	-0.061	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.956	-0.963	85.760	-3.625	-3.625	0.000	0.000	0.000	0.000
291	A	295	ALA	0	-0.037	-0.026	87.204	-0.024	-0.024	0.000	0.000	0.000	0.000
292	A	296	LEU	0	-0.044	-0.014	81.398	-0.031	-0.031	0.000	0.000	0.000	0.000
293	A	297	GLY	0	0.003	0.022	82.486	-0.042	-0.042	0.000	0.000	0.000	0.000
294	A	298	PRO	0	-0.060	-0.030	79.535	-0.023	-0.023	0.000	0.000	0.000	0.000
295	A	299	VAL	0	0.050	0.021	76.371	-0.044	-0.044	0.000	0.000	0.000	0.000
296	A	300	LYS	1	0.916	0.957	69.926	4.628	4.628	0.000	0.000	0.000	0.000
297	A	301	LYS	1	1.033	0.999	72.010	4.431	4.431	0.000	0.000	0.000	0.000
298	A	302	SER	0	0.086	0.047	68.602	0.023	0.023	0.000	0.000	0.000	0.000
299	A	303	GLU	-1	-0.857	-0.919	70.420	-4.635	-4.635	0.000	0.000	0.000	0.000
300	A	304	ILE	0	0.013	0.019	72.871	0.013	0.013	0.000	0.000	0.000	0.000
301	A	305	GLU	-1	-0.844	-0.918	68.612	-4.781	-4.781	0.000	0.000	0.000	0.000
302	A	306	LYS	1	0.767	0.882	69.716	4.626	4.626	0.000	0.000	0.000	0.000
303	A	307	ALA	0	0.043	0.024	71.079	-0.012	-0.012	0.000	0.000	0.000	0.000
304	A	308	GLN	0	-0.047	-0.030	74.010	-0.027	-0.027	0.000	0.000	0.000	0.000
305	A	309	ARG	1	0.905	0.936	67.474	4.852	4.852	0.000	0.000	0.000	0.000
306	A	310	GLN	0	-0.037	-0.019	71.295	-0.031	-0.031	0.000	0.000	0.000	0.000
307	A	311	VAL	0	0.002	-0.002	72.729	0.017	0.017	0.000	0.000	0.000	0.000
308	A	312	VAL	0	0.026	0.016	71.675	0.029	0.029	0.000	0.000	0.000	0.000
309	A	313	ASN	0	0.003	-0.007	68.229	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	314	ILE	0	-0.032	-0.013	71.950	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	315	ILE	0	0.011	-0.008	75.226	0.036	0.036	0.000	0.000	0.000	0.000
312	A	316	ARG	1	0.831	0.892	66.163	4.891	4.891	0.000	0.000	0.000	0.000
313	A	317	LYS	1	0.858	0.906	73.174	4.393	4.393	0.000	0.000	0.000	0.000
314	A	318	MET	0	-0.028	-0.012	74.861	0.032	0.032	0.000	0.000	0.000	0.000
315	A	319	ILE	0	0.004	0.013	74.791	0.042	0.042	0.000	0.000	0.000	0.000
316	A	320	ASP	-1	-0.908	-0.939	71.719	-4.584	-4.584	0.000	0.000	0.000	0.000
317	A	321	GLU	-1	-0.906	-0.922	74.955	-4.355	-4.355	0.000	0.000	0.000	0.000
318	A	322	GLY	0	-0.058	-0.039	77.840	0.047	0.047	0.000	0.000	0.000	0.000
319	A	323	LYN	0	-0.138	-0.056	80.343	0.073	0.073	0.000	0.000	0.000	0.000
320	A	324	ILE	0	-0.005	-0.005	79.986	-0.048	-0.048	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.846	-0.907	76.716	-4.232	-4.232	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)