FMO DATABASE

FMODB ID: GNGG1

Calculation Name: 2X8K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X8K

Chain ID: A

ChEMBL ID:

UniProt ID: O48459

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2784663.889465
FMO2-HF: Nuclear repulsion	2687780.203545
FMO2-HF: Total energy	-96883.68592
FMO2-MP2: Total energy	-97165.743927

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:LYS)

Summations of interaction energy for fragment #1(A:9: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.
-155.342	-153.36	-0.013	-1.053	-0.914	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.929 / q_NPA : 0.943

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].
3	A	11	PHE	0	-0.005	0.004	3.703	-11.892	-9.963	-0.012	-1.050	-0.866
4	A	12	THR	0	0.042	0.017	5.181	3.389	3.389	0.000	0.000	0.000
5	A	13	MET	0	0.001	0.020	7.735	0.336	0.336	0.000	0.000	0.000
6	A	14	MET	0	-0.044	0.000	10.835	0.299	0.299	0.000	0.000	0.000
7	A	15	TYR	0	0.005	0.001	13.351	0.682	0.682	0.000	0.000	0.000
8	A	16	ASP	-1	-0.819	-0.908	17.096	-13.774	-13.774	0.000	0.000	0.000
9	A	17	GLY	0	-0.019	-0.004	15.915	0.336	0.336	0.000	0.000	0.000
10	A	18	GLN	0	-0.065	-0.034	15.127	0.320	0.320	0.000	0.000	0.000
11	A	19	ASP	-1	-0.789	-0.889	8.231	-30.295	-30.295	0.000	0.000	0.000
12	A	20	LEU	0	0.014	-0.016	11.848	0.965	0.965	0.000	0.000	0.000
13	A	21	THR	0	-0.059	-0.048	8.831	-0.036	-0.036	0.000	0.000	0.000
14	A	22	ASP	-1	-0.874	-0.916	9.159	-25.013	-25.013	0.000	0.000	0.000
15	A	23	TYR	0	-0.124	-0.089	10.838	2.069	2.069	0.000	0.000	0.000
16	A	24	PHE	0	-0.023	-0.022	12.817	1.166	1.166	0.000	0.000	0.000
17	A	25	LEU	0	-0.011	0.005	9.534	-1.979	-1.979	0.000	0.000	0.000
18	A	26	VAL	0	0.013	-0.004	10.828	1.567	1.567	0.000	0.000	0.000
19	A	27	GLN	0	-0.036	-0.007	11.611	-0.595	-0.595	0.000	0.000	0.000
20	A	28	GLU	-1	-0.914	-0.971	13.426	-18.045	-18.045	0.000	0.000	0.000
21	A	29	VAL	0	0.012	0.014	12.707	0.514	0.514	0.000	0.000	0.000
22	A	30	ARG	1	0.835	0.925	15.217	14.755	14.755	0.000	0.000	0.000
23	A	31	GLY	0	0.108	0.053	18.551	-0.118	-0.118	0.000	0.000	0.000
24	A	32	ARG	1	0.730	0.858	11.221	24.318	24.318	0.000	0.000	0.000
25	A	33	SER	0	0.004	0.010	17.863	-0.623	-0.623	0.000	0.000	0.000
26	A	34	VAL	0	-0.067	-0.049	20.172	0.213	0.213	0.000	0.000	0.000
27	A	35	TYR	0	-0.002	-0.024	23.391	-0.042	-0.042	0.000	0.000	0.000
28	A	36	SER	0	-0.010	0.004	25.429	0.378	0.378	0.000	0.000	0.000
29	A	37	ILE	0	-0.013	-0.024	28.962	-0.112	-0.112	0.000	0.000	0.000
30	A	38	GLU	-1	-0.914	-0.931	32.144	-9.172	-9.172	0.000	0.000	0.000
31	A	39	MET	0	-0.031	-0.030	34.956	0.219	0.219	0.000	0.000	0.000
32	A	40	GLY	0	0.034	0.029	38.265	0.075	0.075	0.000	0.000	0.000
33	A	41	LYS	1	0.950	0.983	38.830	8.241	8.241	0.000	0.000	0.000
34	A	42	ARG	1	0.964	0.982	43.941	6.566	6.566	0.000	0.000	0.000
35	A	43	THR	0	0.015	-0.010	47.547	0.009	0.009	0.000	0.000	0.000
36	A	44	ILE	0	0.010	0.012	50.123	0.050	0.050	0.000	0.000	0.000
37	A	45	ALA	0	0.020	0.013	53.932	-0.011	-0.011	0.000	0.000	0.000
38	A	46	GLY	0	-0.006	-0.008	56.118	0.086	0.086	0.000	0.000	0.000
39	A	47	VAL	0	-0.059	-0.029	53.999	0.063	0.063	0.000	0.000	0.000
40	A	48	ASP	-1	-0.908	-0.940	52.592	-5.998	-5.998	0.000	0.000	0.000
41	A	49	GLY	0	-0.026	-0.013	48.637	-0.035	-0.035	0.000	0.000	0.000
42	A	50	GLY	0	0.001	-0.013	46.762	0.051	0.051	0.000	0.000	0.000
43	A	51	VAL	0	-0.037	-0.014	46.565	-0.012	-0.012	0.000	0.000	0.000
44	A	52	ILE	0	0.029	0.015	40.312	0.018	0.018	0.000	0.000	0.000
45	A	53	THR	0	-0.133	-0.082	43.450	0.122	0.122	0.000	0.000	0.000
46	A	54	THR	0	0.010	-0.006	40.551	0.019	0.019	0.000	0.000	0.000
47	A	55	GLU	-1	-0.884	-0.952	36.136	-8.752	-8.752	0.000	0.000	0.000
48	A	56	SER	0	-0.046	-0.004	34.767	0.071	0.071	0.000	0.000	0.000
49	A	57	LEU	0	0.022	0.002	28.427	-0.072	-0.072	0.000	0.000	0.000
50	A	58	PRO	0	0.032	0.037	28.735	0.111	0.111	0.000	0.000	0.000
51	A	59	ALA	0	0.055	0.050	28.239	-0.332	-0.332	0.000	0.000	0.000
52	A	60	ARG	1	0.785	0.872	20.595	14.515	14.515	0.000	0.000	0.000
53	A	61	GLU	-1	-0.797	-0.911	23.902	-12.566	-12.566	0.000	0.000	0.000
54	A	62	LEU	0	-0.115	-0.055	17.211	-0.497	-0.497	0.000	0.000	0.000
55	A	63	GLU	-1	-0.852	-0.956	19.500	-13.009	-13.009	0.000	0.000	0.000
56	A	64	VAL	0	-0.068	-0.027	14.706	-0.925	-0.925	0.000	0.000	0.000
57	A	65	ASP	-1	-0.783	-0.842	16.842	-14.972	-14.972	0.000	0.000	0.000
58	A	66	ALA	0	0.006	-0.011	15.686	-1.589	-1.589	0.000	0.000	0.000
59	A	67	ILE	0	-0.019	-0.013	15.476	1.260	1.260	0.000	0.000	0.000
60	A	68	VAL	0	0.031	0.020	15.355	-1.031	-1.031	0.000	0.000	0.000
61	A	69	PHE	0	-0.047	-0.013	10.564	1.119	1.119	0.000	0.000	0.000
62	A	70	GLY	0	-0.009	-0.012	16.252	0.276	0.276	0.000	0.000	0.000
63	A	71	ASP	-1	-0.886	-0.955	18.138	-14.597	-14.597	0.000	0.000	0.000
64	A	72	GLY	0	-0.005	0.016	19.695	0.446	0.446	0.000	0.000	0.000
65	A	73	THR	0	-0.093	-0.050	22.238	0.480	0.480	0.000	0.000	0.000
66	A	74	GLU	-1	-0.873	-0.951	24.339	-11.077	-11.077	0.000	0.000	0.000
67	A	75	THR	0	-0.013	-0.028	26.398	-0.104	-0.104	0.000	0.000	0.000
68	A	76	ASP	-1	-0.823	-0.903	22.295	-11.630	-11.630	0.000	0.000	0.000
69	A	77	LEU	0	-0.004	0.003	21.295	-0.479	-0.479	0.000	0.000	0.000
70	A	78	ARG	1	0.907	0.949	23.018	10.661	10.661	0.000	0.000	0.000
71	A	79	ARG	1	1.001	0.990	24.529	10.034	10.034	0.000	0.000	0.000
72	A	80	ARG	1	0.923	0.988	14.582	16.009	16.009	0.000	0.000	0.000
73	A	81	ILE	0	0.007	0.003	20.873	-0.287	-0.287	0.000	0.000	0.000
74	A	82	GLU	-1	-0.979	-0.984	22.644	-10.483	-10.483	0.000	0.000	0.000
75	A	83	TYR	0	-0.018	-0.004	18.448	0.386	0.386	0.000	0.000	0.000
76	A	84	LEU	0	0.028	-0.001	17.602	-0.269	-0.269	0.000	0.000	0.000
77	A	85	ASN	0	0.001	-0.005	20.481	-0.262	-0.262	0.000	0.000	0.000
78	A	86	PHE	0	-0.078	-0.021	22.176	0.183	0.183	0.000	0.000	0.000
79	A	87	LEU	0	-0.040	-0.015	17.033	0.028	0.028	0.000	0.000	0.000
80	A	88	LEU	0	0.005	-0.003	19.020	-0.345	-0.345	0.000	0.000	0.000
81	A	89	HIS	0	0.002	0.019	22.113	-0.181	-0.181	0.000	0.000	0.000
82	A	90	ARG	1	0.836	0.901	21.839	13.223	13.223	0.000	0.000	0.000
83	A	91	ASP	-1	-0.909	-0.950	26.680	-9.866	-9.866	0.000	0.000	0.000
84	A	92	THR	0	-0.079	-0.050	27.112	0.486	0.486	0.000	0.000	0.000
85	A	93	ASP	-1	-0.843	-0.922	25.630	-12.376	-12.376	0.000	0.000	0.000
86	A	94	VAL	0	-0.049	-0.016	20.531	0.096	0.096	0.000	0.000	0.000
87	A	95	PRO	0	-0.004	0.002	18.133	-0.224	-0.224	0.000	0.000	0.000
88	A	96	ILE	0	0.005	-0.002	15.723	-0.673	-0.673	0.000	0.000	0.000
89	A	97	THR	0	-0.023	-0.016	11.614	-0.113	-0.113	0.000	0.000	0.000
90	A	98	PHE	0	0.066	0.024	9.945	-0.307	-0.307	0.000	0.000	0.000
91	A	99	SER	0	-0.037	-0.006	4.770	-4.117	-4.064	-0.001	-0.003	-0.048
92	A	100	ASP	-1	-0.851	-0.928	6.287	-33.369	-33.369	0.000	0.000	0.000
93	A	101	GLU	-1	-0.828	-0.894	7.186	-19.071	-19.071	0.000	0.000	0.000
94	A	102	PRO	0	0.045	0.034	8.214	1.833	1.833	0.000	0.000	0.000
95	A	103	SER	0	-0.042	-0.034	10.629	2.190	2.190	0.000	0.000	0.000
96	A	104	ARG	1	0.899	0.950	13.682	20.763	20.763	0.000	0.000	0.000
97	A	105	THR	0	-0.012	0.015	14.536	-1.550	-1.550	0.000	0.000	0.000
98	A	106	TYR	0	-0.037	-0.044	14.867	1.581	1.581	0.000	0.000	0.000
99	A	107	TYR	0	0.007	-0.005	19.189	-0.429	-0.429	0.000	0.000	0.000
100	A	108	GLY	0	0.068	0.027	22.111	0.483	0.483	0.000	0.000	0.000
101	A	109	ARG	1	0.877	0.945	22.930	10.781	10.781	0.000	0.000	0.000
102	A	110	TYR	0	0.002	-0.026	22.184	0.166	0.166	0.000	0.000	0.000
103	A	111	GLU	-1	-0.970	-0.977	23.803	-10.516	-10.516	0.000	0.000	0.000
104	A	112	PHE	0	-0.022	-0.013	25.832	0.454	0.454	0.000	0.000	0.000
105	A	113	ALA	0	0.025	0.011	24.330	-0.624	-0.624	0.000	0.000	0.000
106	A	114	THR	0	-0.013	-0.002	25.154	0.492	0.492	0.000	0.000	0.000
107	A	115	GLU	-1	-0.944	-0.968	25.099	-12.377	-12.377	0.000	0.000	0.000
108	A	116	GLY	0	0.002	0.011	24.966	0.352	0.352	0.000	0.000	0.000
109	A	117	ASP	-1	-0.884	-0.940	26.276	-10.336	-10.336	0.000	0.000	0.000
110	A	118	GLU	-1	-0.866	-0.939	24.618	-12.296	-12.296	0.000	0.000	0.000
111	A	119	LYS	1	0.749	0.857	24.997	10.202	10.202	0.000	0.000	0.000
112	A	120	GLY	0	-0.010	-0.032	25.598	0.462	0.462	0.000	0.000	0.000
113	A	121	GLY	0	-0.004	0.009	23.307	-0.504	-0.504	0.000	0.000	0.000
114	A	122	PHE	0	-0.082	-0.022	17.062	-0.142	-0.142	0.000	0.000	0.000
115	A	123	HIS	1	1.005	0.972	20.068	13.551	13.551	0.000	0.000	0.000
116	A	124	LYS	1	0.895	0.971	20.080	14.506	14.506	0.000	0.000	0.000
117	A	125	VAL	0	0.011	0.002	20.318	0.758	0.758	0.000	0.000	0.000
118	A	126	THR	0	0.001	0.011	20.155	-0.799	-0.799	0.000	0.000	0.000
119	A	127	LEU	0	-0.056	-0.031	17.955	0.659	0.659	0.000	0.000	0.000
120	A	128	ASN	0	0.002	0.014	20.630	-0.734	-0.734	0.000	0.000	0.000
121	A	129	PHE	0	-0.007	-0.005	18.551	0.165	0.165	0.000	0.000	0.000
122	A	130	TYR	0	0.089	0.055	22.468	0.020	0.020	0.000	0.000	0.000
123	A	131	CYS	0	-0.058	-0.040	22.168	-0.389	-0.389	0.000	0.000	0.000
124	A	132	GLN	0	0.005	0.003	24.960	0.617	0.617	0.000	0.000	0.000
125	A	133	ASP	-1	-0.805	-0.869	25.630	-11.598	-11.598	0.000	0.000	0.000
126	A	134	PRO	0	0.001	0.002	24.763	-0.617	-0.617	0.000	0.000	0.000
127	A	135	LEU	0	-0.097	-0.040	23.517	-0.515	-0.515	0.000	0.000	0.000
128	A	136	LYS	1	0.883	0.959	16.565	17.994	17.994	0.000	0.000	0.000
129	A	137	TYR	0	-0.061	-0.087	19.881	0.715	0.715	0.000	0.000	0.000
130	A	138	GLY	0	-0.002	-0.016	18.164	-1.069	-1.069	0.000	0.000	0.000
131	A	139	PRO	0	-0.029	-0.012	17.252	0.188	0.188	0.000	0.000	0.000
132	A	140	GLU	-1	-0.947	-0.973	19.609	-12.534	-12.534	0.000	0.000	0.000
133	A	141	VAL	0	-0.022	-0.012	23.130	-0.205	-0.205	0.000	0.000	0.000
134	A	142	THR	0	0.007	-0.002	25.370	0.458	0.458	0.000	0.000	0.000
135	A	143	THR	0	-0.067	-0.040	28.448	-0.094	-0.094	0.000	0.000	0.000
136	A	144	ASP	-1	-0.853	-0.921	31.366	-9.072	-9.072	0.000	0.000	0.000
137	A	145	VAL	0	-0.058	-0.028	34.782	0.055	0.055	0.000	0.000	0.000
138	A	146	THR	0	0.021	0.007	37.843	0.223	0.223	0.000	0.000	0.000
139	A	147	THR	0	0.008	0.003	41.163	-0.029	-0.029	0.000	0.000	0.000
140	A	148	ALA	0	-0.034	-0.021	43.581	0.228	0.228	0.000	0.000	0.000
141	A	149	SER	0	-0.012	-0.010	42.698	-0.216	-0.216	0.000	0.000	0.000
142	A	150	THR	0	0.019	0.011	36.827	0.011	0.011	0.000	0.000	0.000
143	A	151	PRO	0	-0.035	-0.005	35.960	-0.004	-0.004	0.000	0.000	0.000
144	A	152	VAL	0	0.036	0.019	32.148	-0.198	-0.198	0.000	0.000	0.000
145	A	153	LYS	1	0.944	0.976	28.473	11.034	11.034	0.000	0.000	0.000
146	A	154	ASN	0	-0.029	-0.010	27.553	-0.709	-0.709	0.000	0.000	0.000
147	A	155	THR	0	-0.060	-0.067	24.151	0.324	0.324	0.000	0.000	0.000
148	A	156	GLY	0	0.041	0.043	23.352	-0.544	-0.544	0.000	0.000	0.000
149	A	157	LEU	0	-0.045	-0.035	21.953	0.367	0.367	0.000	0.000	0.000
150	A	158	ALA	0	0.001	0.011	25.336	0.372	0.372	0.000	0.000	0.000
151	A	159	VAL	0	0.001	-0.006	27.489	-0.046	-0.046	0.000	0.000	0.000
152	A	160	THR	0	-0.045	-0.017	27.534	-0.094	-0.094	0.000	0.000	0.000
153	A	161	ASN	0	0.037	0.017	29.999	0.633	0.633	0.000	0.000	0.000
154	A	162	PRO	0	-0.036	-0.024	30.799	-0.330	-0.330	0.000	0.000	0.000
155	A	163	THR	0	0.004	-0.004	30.557	0.262	0.262	0.000	0.000	0.000
156	A	164	ILE	0	-0.001	0.001	32.927	-0.153	-0.153	0.000	0.000	0.000
157	A	165	ARG	1	0.948	0.969	30.994	9.873	9.873	0.000	0.000	0.000
158	A	166	CYS	0	-0.001	-0.001	36.179	0.012	0.012	0.000	0.000	0.000
159	A	167	VAL	0	0.006	0.026	37.443	0.088	0.088	0.000	0.000	0.000
160	A	168	PHE	0	-0.033	-0.017	40.037	0.040	0.040	0.000	0.000	0.000
161	A	169	SER	0	0.037	0.025	43.819	0.010	0.010	0.000	0.000	0.000
162	A	170	THR	0	-0.024	-0.022	45.398	0.120	0.120	0.000	0.000	0.000
163	A	171	SER	0	-0.036	-0.021	48.377	-0.083	-0.083	0.000	0.000	0.000
164	A	172	ALA	0	0.017	0.031	48.403	-0.020	-0.020	0.000	0.000	0.000
165	A	173	THR	0	-0.059	-0.039	50.531	0.057	0.057	0.000	0.000	0.000
166	A	174	GLU	-1	-0.808	-0.918	50.225	-6.248	-6.248	0.000	0.000	0.000
167	A	175	TYR	0	-0.085	-0.056	40.692	-0.029	-0.029	0.000	0.000	0.000
168	A	176	GLU	-1	-0.823	-0.960	45.827	-6.653	-6.653	0.000	0.000	0.000
169	A	177	MET	0	-0.025	0.009	39.531	-0.136	-0.136	0.000	0.000	0.000
170	A	178	GLN	0	-0.044	-0.033	42.919	-0.057	-0.057	0.000	0.000	0.000
171	A	179	LEU	0	0.004	0.007	39.195	-0.173	-0.173	0.000	0.000	0.000
172	A	180	LEU	0	-0.084	-0.059	42.392	0.227	0.227	0.000	0.000	0.000
173	A	181	ASP	-1	-0.901	-0.939	42.877	-7.351	-7.351	0.000	0.000	0.000
174	A	182	GLY	0	0.051	0.027	44.686	0.193	0.193	0.000	0.000	0.000
175	A	183	SER	0	-0.104	-0.079	46.543	0.043	0.043	0.000	0.000	0.000
176	A	184	THR	0	-0.039	-0.012	48.398	0.115	0.115	0.000	0.000	0.000
177	A	185	VAL	0	0.018	0.006	46.792	-0.146	-0.146	0.000	0.000	0.000
178	A	186	VAL	0	-0.032	0.003	44.105	0.088	0.088	0.000	0.000	0.000
179	A	187	LYS	1	0.924	0.975	39.131	8.143	8.143	0.000	0.000	0.000
180	A	188	PHE	0	-0.015	-0.020	44.187	-0.001	-0.001	0.000	0.000	0.000
181	A	189	LEU	0	0.066	0.045	39.767	0.000	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.861	0.938	44.264	6.315	6.315	0.000	0.000	0.000
183	A	191	VAL	0	0.007	0.021	44.489	-0.010	-0.010	0.000	0.000	0.000
184	A	192	VAL	0	0.001	-0.006	47.674	0.030	0.030	0.000	0.000	0.000
185	A	193	TYR	0	-0.034	0.002	47.661	0.092	0.092	0.000	0.000	0.000
186	A	194	GLY	0	0.032	0.009	48.668	-0.136	-0.136	0.000	0.000	0.000
187	A	195	PHE	0	-0.015	-0.023	43.670	0.106	0.106	0.000	0.000	0.000
188	A	196	ASN	0	-0.030	-0.029	47.315	-0.133	-0.133	0.000	0.000	0.000
189	A	197	THR	0	0.055	0.020	44.145	-0.001	-0.001	0.000	0.000	0.000
190	A	198	GLY	0	-0.006	0.005	41.986	-0.112	-0.112	0.000	0.000	0.000
191	A	199	ASP	-1	-0.905	-0.970	37.065	-8.456	-8.456	0.000	0.000	0.000
192	A	200	THR	0	-0.054	-0.008	39.704	-0.011	-0.011	0.000	0.000	0.000
193	A	201	LEU	0	-0.039	-0.055	33.600	-0.274	-0.274	0.000	0.000	0.000
194	A	202	VAL	0	0.043	0.034	37.447	0.038	0.038	0.000	0.000	0.000
195	A	203	ILE	0	-0.043	0.000	30.532	-0.182	-0.182	0.000	0.000	0.000
196	A	204	ASP	-1	-0.739	-0.896	33.971	-8.524	-8.524	0.000	0.000	0.000
197	A	205	CYS	0	-0.050	-0.020	28.702	0.026	0.026	0.000	0.000	0.000
198	A	206	HIS	0	0.069	0.023	30.584	0.256	0.256	0.000	0.000	0.000
199	A	207	GLU	-1	-0.938	-0.945	34.012	-8.434	-8.434	0.000	0.000	0.000
200	A	208	ARG	1	0.887	0.927	33.741	9.269	9.269	0.000	0.000	0.000
201	A	209	SER	0	-0.007	-0.015	38.419	0.024	0.024	0.000	0.000	0.000
202	A	210	VAL	0	-0.035	0.026	36.611	0.190	0.190	0.000	0.000	0.000
203	A	211	THR	0	0.019	0.010	39.525	0.091	0.091	0.000	0.000	0.000
204	A	212	LEU	0	-0.011	-0.005	40.135	-0.187	-0.187	0.000	0.000	0.000
205	A	213	ASN	0	0.019	0.012	39.057	-0.064	-0.064	0.000	0.000	0.000
206	A	214	GLY	0	0.007	0.000	38.076	-0.045	-0.045	0.000	0.000	0.000
207	A	215	GLN	0	-0.058	-0.045	38.832	0.191	0.191	0.000	0.000	0.000
208	A	216	ASP	-1	-0.883	-0.964	40.359	-7.666	-7.666	0.000	0.000	0.000
209	A	217	ILE	0	-0.039	-0.013	42.058	0.203	0.203	0.000	0.000	0.000
210	A	218	MET	0	0.048	0.029	41.667	0.066	0.066	0.000	0.000	0.000
211	A	219	PRO	0	-0.042	-0.037	45.322	0.062	0.062	0.000	0.000	0.000
212	A	220	ALA	0	-0.007	0.001	46.648	0.112	0.112	0.000	0.000	0.000
213	A	221	LEU	0	0.003	0.013	42.419	0.074	0.074	0.000	0.000	0.000
214	A	222	LEU	0	-0.043	-0.031	47.086	0.054	0.054	0.000	0.000	0.000
215	A	223	ILE	0	0.011	0.032	49.701	0.115	0.115	0.000	0.000	0.000
216	A	224	GLN	0	-0.017	-0.021	45.451	-0.198	-0.198	0.000	0.000	0.000
217	A	225	SER	0	-0.062	-0.044	45.402	0.037	0.037	0.000	0.000	0.000
218	A	226	ASP	-1	-0.877	-0.943	43.278	-7.387	-7.387	0.000	0.000	0.000
219	A	227	TRP	0	0.022	0.043	38.489	-0.110	-0.110	0.000	0.000	0.000
220	A	228	ILE	0	-0.089	-0.050	36.103	0.000	0.000	0.000	0.000	0.000
221	A	229	GLN	0	-0.016	-0.033	34.231	-0.233	-0.233	0.000	0.000	0.000
222	A	230	LEU	0	-0.029	0.004	30.779	0.223	0.223	0.000	0.000	0.000
223	A	231	LYS	1	0.996	0.994	31.754	8.148	8.148	0.000	0.000	0.000
224	A	232	PRO	0	0.023	0.021	28.208	-0.012	-0.012	0.000	0.000	0.000
225	A	233	GLN	0	-0.073	-0.047	25.516	0.322	0.322	0.000	0.000	0.000
226	A	234	VAL	0	-0.012	-0.003	29.668	0.278	0.278	0.000	0.000	0.000
227	A	235	ASN	0	-0.033	-0.020	32.936	-0.375	-0.375	0.000	0.000	0.000
228	A	236	THR	0	-0.006	-0.008	34.666	0.214	0.214	0.000	0.000	0.000
229	A	237	TYR	0	0.008	-0.002	36.732	-0.154	-0.154	0.000	0.000	0.000
230	A	238	LEU	0	0.022	0.014	35.962	0.142	0.142	0.000	0.000	0.000
231	A	239	LYS	1	0.951	0.986	40.218	6.826	6.826	0.000	0.000	0.000
232	A	240	ALA	0	0.037	0.028	41.336	0.050	0.050	0.000	0.000	0.000
233	A	241	THR	0	0.039	0.032	43.407	0.033	0.033	0.000	0.000	0.000
234	A	242	GLN	0	-0.016	-0.008	44.166	0.184	0.184	0.000	0.000	0.000
235	A	243	PRO	0	-0.037	-0.027	40.876	-0.114	-0.114	0.000	0.000	0.000
236	A	244	SER	0	0.031	0.039	38.329	0.019	0.019	0.000	0.000	0.000
237	A	245	THR	0	0.000	0.014	32.255	-0.203	-0.203	0.000	0.000	0.000
238	A	246	ILE	0	-0.021	-0.011	32.181	0.136	0.136	0.000	0.000	0.000
239	A	247	VAL	0	0.034	0.024	27.446	-0.246	-0.246	0.000	0.000	0.000
240	A	248	PHE	0	0.008	0.016	25.976	0.306	0.306	0.000	0.000	0.000
241	A	249	THR	0	0.048	0.027	22.670	-0.374	-0.374	0.000	0.000	0.000
242	A	250	GLU	-1	-0.818	-0.899	20.842	-14.591	-14.591	0.000	0.000	0.000
243	A	251	LYS	1	0.948	0.989	22.462	11.643	11.643	0.000	0.000	0.000
244	A	252	PHE	0	-0.021	-0.023	19.785	0.196	0.196	0.000	0.000	0.000
245	A	253	LEU	0	0.055	0.057	21.086	-0.352	-0.352	0.000	0.000	0.000

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