FMO DATABASE

FMODB ID: K3ML3

Calculation Name: 1YXY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YXY

Chain ID: A

ChEMBL ID:

UniProt ID: P65522

Base Structure: X-ray

Registration Date: 2023-06-19

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2707182.668407
FMO2-HF: Nuclear repulsion	2620394.55163
FMO2-HF: Total energy	-86788.116777
FMO2-MP2: Total energy	-87039.692352

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:4:LYS)

Summations of interaction energy for fragment #1(A:4: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.
-184.552	-179.585	15.418	-9.247	-11.137	-0.096

Interaction energy analysis for fragmet #1(A:4:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.888 / q_NPA : 0.928

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	6	THR	0	0.060	0.018	3.886	-2.728	-1.396	-0.007	-0.619	-0.707	0.002
4	A	7	LYS	1	0.850	0.914	6.177	21.848	21.848	0.000	0.000	0.000	0.000
5	A	8	GLU	-1	-0.904	-0.954	8.393	-17.713	-17.713	0.000	0.000	0.000	0.000
6	A	9	LYS	1	0.845	0.903	8.462	19.242	19.242	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.018	0.006	6.623	0.530	0.530	0.000	0.000	0.000	0.000
8	A	11	MET	0	-0.011	-0.019	8.776	1.060	1.060	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.901	-0.934	12.301	-16.117	-16.117	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.045	-0.022	10.568	0.946	0.946	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.020	-0.018	10.670	0.580	0.580	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.951	0.978	13.978	13.650	13.650	0.000	0.000	0.000	0.000
13	A	16	GLY	0	0.001	0.010	17.112	0.268	0.268	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.007	0.009	18.526	0.464	0.464	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.052	-0.026	18.722	-0.088	-0.088	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.002	0.014	13.576	-0.356	-0.356	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.038	0.005	16.587	0.595	0.595	0.000	0.000	0.000	0.000
18	A	21	SER	0	0.016	0.006	17.204	-0.944	-0.944	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.035	0.015	17.879	1.035	1.035	0.000	0.000	0.000	0.000
20	A	23	GLN	0	0.021	-0.008	18.816	-0.614	-0.614	0.000	0.000	0.000	0.000
21	A	24	ALA	0	0.047	0.022	21.091	0.631	0.631	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.010	-0.004	21.948	-0.415	-0.415	0.000	0.000	0.000	0.000
23	A	26	PRO	0	0.012	-0.008	24.838	0.426	0.426	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.033	0.026	27.997	0.138	0.138	0.000	0.000	0.000	0.000
25	A	28	GLH	0	-0.080	-0.084	26.192	0.143	0.143	0.000	0.000	0.000	0.000
26	A	29	PRO	0	-0.002	-0.011	30.097	-0.102	-0.102	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.003	0.000	26.923	0.104	0.104	0.000	0.000	0.000	0.000
28	A	31	TYR	0	-0.010	-0.003	24.207	-0.614	-0.614	0.000	0.000	0.000	0.000
29	A	32	SER	0	-0.007	-0.008	25.947	0.551	0.551	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.917	-0.953	25.425	-11.081	-11.081	0.000	0.000	0.000	0.000
31	A	34	THR	0	-0.026	-0.024	25.189	-0.349	-0.349	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.012	0.029	22.958	-0.251	-0.251	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.007	-0.014	22.579	0.684	0.684	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.025	-0.021	23.901	0.085	0.085	0.000	0.000	0.000	0.000
35	A	38	MET	0	0.011	0.009	19.531	0.036	0.036	0.000	0.000	0.000	0.000
36	A	39	PRO	0	0.036	0.028	18.463	-0.246	-0.246	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.010	0.004	19.465	0.084	0.084	0.000	0.000	0.000	0.000
38	A	41	MET	0	-0.028	0.002	21.498	0.303	0.303	0.000	0.000	0.000	0.000
39	A	42	ALA	0	0.057	0.005	16.620	0.106	0.106	0.000	0.000	0.000	0.000
40	A	43	LYS	1	0.791	0.885	18.564	12.030	12.030	0.000	0.000	0.000	0.000
41	A	44	ALA	0	0.018	0.010	20.137	0.187	0.187	0.000	0.000	0.000	0.000
42	A	45	ALA	0	-0.017	-0.011	18.886	0.277	0.277	0.000	0.000	0.000	0.000
43	A	46	GLN	0	0.026	0.024	15.951	-0.560	-0.560	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.856	-0.911	18.851	-11.769	-11.769	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.060	-0.022	22.393	0.433	0.433	0.000	0.000	0.000	0.000
46	A	49	GLY	0	-0.011	0.003	20.275	0.283	0.283	0.000	0.000	0.000	0.000
47	A	50	ALA	0	-0.066	-0.029	17.598	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	51	VAL	0	0.020	0.017	14.542	-0.470	-0.470	0.000	0.000	0.000	0.000
49	A	52	GLY	0	0.053	0.010	12.426	-1.245	-1.245	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.036	-0.005	12.174	1.273	1.273	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.730	0.826	12.373	16.149	16.149	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.009	0.002	13.903	1.068	1.068	0.000	0.000	0.000	0.000
53	A	56	ASN	0	0.027	-0.003	14.687	-1.027	-1.027	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.021	-0.021	15.362	0.596	0.596	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.066	0.015	12.346	-0.702	-0.702	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.802	0.886	13.940	13.668	13.668	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.776	-0.854	16.273	-15.910	-15.910	0.000	0.000	0.000	0.000
58	A	61	ILE	0	0.007	0.015	10.113	-0.244	-0.244	0.000	0.000	0.000	0.000
59	A	62	LYS	1	0.889	0.938	9.345	28.710	28.710	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.834	-0.923	13.484	-14.721	-14.721	0.000	0.000	0.000	0.000
61	A	64	ILE	0	-0.017	-0.014	13.262	0.531	0.531	0.000	0.000	0.000	0.000
62	A	65	GLN	0	0.008	-0.016	7.724	1.422	1.422	0.000	0.000	0.000	0.000
63	A	66	ALA	0	-0.049	-0.002	12.222	-0.130	-0.130	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.094	-0.043	15.175	1.037	1.037	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.034	-0.038	12.770	0.691	0.691	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.888	-0.931	10.092	-21.899	-21.899	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.059	-0.014	9.325	-0.968	-0.968	0.000	0.000	0.000	0.000
68	A	71	PRO	0	-0.030	-0.016	7.477	-1.611	-1.611	0.000	0.000	0.000	0.000
69	A	72	ILE	0	0.009	0.000	7.999	1.316	1.316	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.010	0.001	8.069	-2.673	-2.673	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.015	-0.008	9.964	1.649	1.649	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.032	-0.021	11.423	-0.257	-0.257	0.000	0.000	0.000	0.000
73	A	76	ILE	0	0.012	-0.008	13.011	0.105	0.105	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.848	0.932	16.060	14.548	14.548	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.826	0.916	19.692	14.482	14.482	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.857	-0.926	21.299	-12.392	-12.392	0.000	0.000	0.000	0.000
77	A	80	TYR	0	-0.066	-0.071	19.223	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	81	PRO	0	0.042	0.048	25.243	0.141	0.141	0.000	0.000	0.000	0.000
79	A	82	PRO	0	-0.030	-0.038	28.999	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	83	GLN	0	0.011	0.009	26.750	0.128	0.128	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.841	-0.908	27.527	-10.492	-10.492	0.000	0.000	0.000	0.000
82	A	85	PRO	0	-0.049	-0.014	22.293	-0.206	-0.206	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.054	0.017	22.037	-0.158	-0.158	0.000	0.000	0.000	0.000
84	A	87	ILE	0	-0.036	-0.017	17.018	-0.493	-0.493	0.000	0.000	0.000	0.000
85	A	88	THR	0	-0.030	-0.043	12.798	-0.212	-0.212	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.017	0.036	16.117	-0.344	-0.344	0.000	0.000	0.000	0.000
87	A	90	THR	0	0.003	-0.008	17.545	0.417	0.417	0.000	0.000	0.000	0.000
88	A	91	MET	0	0.051	0.007	13.311	-1.765	-1.765	0.000	0.000	0.000	0.000
89	A	92	THR	0	0.002	0.010	13.457	-1.692	-1.692	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.746	-0.830	13.678	-18.657	-18.657	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.020	0.010	9.840	-1.877	-1.877	0.000	0.000	0.000	0.000
92	A	95	ASP	-1	-0.750	-0.842	9.210	-29.955	-29.955	0.000	0.000	0.000	0.000
93	A	96	GLN	0	-0.047	-0.027	8.638	-2.791	-2.791	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.015	-0.004	8.641	-1.330	-1.330	0.000	0.000	0.000	0.000
95	A	98	ALA	0	0.025	0.014	5.011	-4.160	-4.160	0.000	0.000	0.000	0.000
96	A	99	ALA	0	-0.055	-0.023	3.930	-13.399	-13.196	-0.001	-0.077	-0.125	0.000
97	A	100	LEU	0	-0.050	-0.020	6.129	1.058	1.058	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.030	0.005	1.718	-39.584	-42.278	14.182	-6.099	-5.388	-0.072
99	A	102	ILE	0	0.021	0.028	3.810	6.185	6.537	0.000	-0.021	-0.331	0.000
100	A	103	ALA	0	0.011	0.010	3.304	-7.109	-6.337	0.021	-0.212	-0.582	-0.001
101	A	104	VAL	0	-0.034	-0.017	4.375	-1.800	-1.635	-0.001	-0.015	-0.149	0.000
102	A	105	ILE	0	0.008	0.023	6.165	0.817	0.817	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.006	0.002	9.009	1.016	1.016	0.000	0.000	0.000	0.000
104	A	107	MET	0	0.014	0.003	11.721	-0.153	-0.153	0.000	0.000	0.000	0.000
105	A	108	ASP	-1	-0.760	-0.837	15.687	-13.093	-13.093	0.000	0.000	0.000	0.000
106	A	109	CYS	0	-0.066	-0.024	17.318	-0.567	-0.567	0.000	0.000	0.000	0.000
107	A	110	THR	0	-0.032	-0.037	20.069	0.618	0.618	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.848	0.935	23.842	10.028	10.028	0.000	0.000	0.000	0.000
109	A	112	ARG	1	0.757	0.848	24.550	12.277	12.277	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.888	-0.941	26.132	-10.705	-10.705	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.797	0.864	19.166	15.016	15.016	0.000	0.000	0.000	0.000
112	A	115	HIS	0	-0.045	-0.024	23.793	0.136	0.136	0.000	0.000	0.000	0.000
113	A	116	ASP	-1	-0.799	-0.885	20.026	-15.008	-15.008	0.000	0.000	0.000	0.000
114	A	117	GLY	0	-0.027	-0.011	23.365	0.018	0.018	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.053	-0.006	19.732	0.243	0.243	0.000	0.000	0.000	0.000
116	A	119	ASP	-1	-0.761	-0.847	23.560	-12.940	-12.940	0.000	0.000	0.000	0.000
117	A	120	ILE	0	0.043	0.003	19.179	-0.587	-0.587	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.023	0.013	19.552	-0.846	-0.846	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.055	-0.071	19.049	-0.806	-0.806	0.000	0.000	0.000	0.000
120	A	123	PHE	0	-0.012	0.013	15.546	-0.790	-0.790	0.000	0.000	0.000	0.000
121	A	124	ILE	0	0.019	0.008	14.372	-1.238	-1.238	0.000	0.000	0.000	0.000
122	A	125	ARG	1	0.909	0.942	14.134	13.067	13.067	0.000	0.000	0.000	0.000
123	A	126	GLN	0	-0.009	-0.002	14.757	-1.229	-1.229	0.000	0.000	0.000	0.000
124	A	127	VAL	0	-0.013	-0.008	10.136	-1.479	-1.479	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.821	0.895	7.746	26.417	26.417	0.000	0.000	0.000	0.000
126	A	129	GLU	-1	-0.938	-0.963	10.699	-20.716	-20.716	0.000	0.000	0.000	0.000
127	A	130	LYS	1	0.758	0.878	9.867	24.508	24.508	0.000	0.000	0.000	0.000
128	A	131	TYR	0	-0.090	-0.083	5.639	-4.313	-4.313	0.000	0.000	0.000	0.000
129	A	132	PRO	0	0.059	0.044	6.939	-1.863	-1.863	0.000	0.000	0.000	0.000
130	A	133	ASN	0	-0.075	-0.051	3.881	3.865	4.088	0.000	-0.038	-0.184	0.000
131	A	134	GLN	0	-0.047	-0.013	2.585	-28.135	-23.680	1.223	-2.142	-3.536	-0.025
132	A	135	LEU	0	-0.003	0.013	4.039	6.885	7.044	0.001	-0.024	-0.135	0.000
133	A	136	LEU	0	0.020	0.000	6.684	-1.228	-1.228	0.000	0.000	0.000	0.000
134	A	137	MET	0	-0.010	-0.019	9.695	1.297	1.297	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.044	0.006	12.962	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.787	-0.861	16.465	-16.433	-16.433	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.030	-0.017	18.841	0.319	0.319	0.000	0.000	0.000	0.000
138	A	141	SER	0	-0.043	-0.054	22.233	0.320	0.320	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.014	-0.033	25.833	0.527	0.527	0.000	0.000	0.000	0.000
140	A	143	PHE	0	0.048	0.000	25.648	-0.382	-0.382	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.895	-0.944	25.781	-11.002	-11.002	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.671	-0.782	23.645	-11.980	-11.980	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.033	0.020	21.535	-0.630	-0.630	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.012	-0.007	21.373	-0.544	-0.544	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.017	-0.011	22.376	-0.426	-0.426	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.028	0.003	18.201	-0.464	-0.464	0.000	0.000	0.000	0.000
147	A	150	HIS	0	-0.012	-0.014	17.342	-1.272	-1.272	0.000	0.000	0.000	0.000
148	A	151	GLN	0	-0.034	-0.021	18.150	-0.640	-0.640	0.000	0.000	0.000	0.000
149	A	152	ALA	0	-0.048	-0.005	18.288	0.120	0.120	0.000	0.000	0.000	0.000
150	A	153	GLY	0	-0.001	0.004	15.037	-0.605	-0.605	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.044	-0.018	13.086	-1.740	-1.740	0.000	0.000	0.000	0.000
152	A	155	ASP	-1	-0.819	-0.894	9.055	-25.353	-25.353	0.000	0.000	0.000	0.000
153	A	156	PHE	0	0.044	0.004	8.917	0.809	0.809	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.005	0.014	13.972	-0.214	-0.214	0.000	0.000	0.000	0.000
155	A	158	GLY	0	0.082	0.041	17.315	0.235	0.235	0.000	0.000	0.000	0.000
156	A	159	THR	0	-0.039	-0.040	18.667	0.060	0.060	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.075	-0.054	19.647	0.825	0.825	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.023	0.013	21.882	0.316	0.316	0.000	0.000	0.000	0.000
159	A	162	SER	0	-0.041	-0.052	24.658	0.499	0.499	0.000	0.000	0.000	0.000
160	A	163	GLY	0	-0.042	-0.026	27.284	0.076	0.076	0.000	0.000	0.000	0.000
161	A	164	TYR	0	-0.053	-0.023	26.697	0.176	0.176	0.000	0.000	0.000	0.000
162	A	165	THR	0	0.037	0.027	27.186	-0.118	-0.118	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.033	0.002	29.917	0.183	0.183	0.000	0.000	0.000	0.000
164	A	167	TYR	0	-0.057	-0.052	27.417	0.367	0.367	0.000	0.000	0.000	0.000
165	A	168	SER	0	0.004	0.012	29.445	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.874	0.940	30.795	9.513	9.513	0.000	0.000	0.000	0.000
167	A	170	GLN	0	-0.030	-0.032	31.738	-0.155	-0.155	0.000	0.000	0.000	0.000
168	A	171	GLU	-1	-0.921	-0.956	34.134	-8.456	-8.456	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.026	0.016	32.968	-0.307	-0.307	0.000	0.000	0.000	0.000
170	A	173	GLY	0	0.047	0.037	31.201	0.086	0.086	0.000	0.000	0.000	0.000
171	A	174	PRO	0	0.013	0.018	26.824	-0.089	-0.089	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.786	-0.886	26.971	-9.782	-9.782	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.001	-0.024	27.242	-0.245	-0.245	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.019	0.027	28.398	-0.066	-0.066	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.018	0.008	24.966	-0.073	-0.073	0.000	0.000	0.000	0.000
176	A	179	ILE	0	0.019	0.002	22.860	-0.306	-0.306	0.000	0.000	0.000	0.000
177	A	180	GLU	-1	-0.828	-0.895	24.511	-9.514	-9.514	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.022	-0.010	27.010	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.010	-0.013	21.894	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	183	CYS	0	-0.017	-0.003	22.814	-0.410	-0.410	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.817	0.889	23.826	9.425	9.425	0.000	0.000	0.000	0.000
182	A	185	ALA	0	-0.047	-0.016	24.696	0.180	0.180	0.000	0.000	0.000	0.000
183	A	186	GLY	0	-0.015	0.004	22.867	-0.151	-0.151	0.000	0.000	0.000	0.000
184	A	187	ILE	0	-0.036	-0.006	18.788	-0.586	-0.586	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.014	0.006	14.860	0.265	0.265	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.027	-0.022	16.110	-0.762	-0.762	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.009	-0.001	12.429	-0.082	-0.082	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.004	0.012	16.952	0.099	0.099	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.789	-0.868	17.604	-15.846	-15.846	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.055	0.045	20.924	0.269	0.269	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.809	0.895	24.068	10.147	10.147	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.000	0.013	22.804	0.408	0.408	0.000	0.000	0.000	0.000
193	A	196	HIS	0	-0.019	-0.022	26.659	-0.238	-0.238	0.000	0.000	0.000	0.000
194	A	197	SER	0	-0.023	-0.011	29.231	0.213	0.213	0.000	0.000	0.000	0.000
195	A	198	PRO	0	0.043	0.014	27.881	-0.313	-0.313	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.855	-0.932	28.615	-8.999	-8.999	0.000	0.000	0.000	0.000
197	A	200	GLU	-1	-0.890	-0.947	28.548	-9.479	-9.479	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.038	0.021	24.434	-0.195	-0.195	0.000	0.000	0.000	0.000
199	A	202	LYS	1	0.826	0.892	25.308	9.148	9.148	0.000	0.000	0.000	0.000
200	A	203	LYS	1	0.948	0.969	27.567	9.014	9.014	0.000	0.000	0.000	0.000
201	A	204	ILE	0	0.003	-0.012	23.017	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.037	-0.015	23.001	-0.621	-0.621	0.000	0.000	0.000	0.000
203	A	206	ASP	-1	-0.827	-0.898	24.130	-9.799	-9.799	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.070	-0.023	24.988	0.180	0.180	0.000	0.000	0.000	0.000
205	A	208	GLY	0	-0.026	-0.006	23.244	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.044	-0.020	19.517	-0.377	-0.377	0.000	0.000	0.000	0.000
207	A	210	ALA	0	-0.017	-0.006	14.743	0.005	0.005	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.033	0.015	15.192	-0.738	-0.738	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.019	-0.010	16.657	0.456	0.456	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.004	0.001	15.722	-0.273	-0.273	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.018	0.004	18.585	0.580	0.580	0.000	0.000	0.000	0.000
212	A	215	GLY	0	0.042	0.017	20.884	-0.506	-0.506	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.064	0.037	22.765	0.206	0.206	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.028	-0.025	26.426	0.246	0.246	0.000	0.000	0.000	0.000
215	A	218	ILE	0	-0.043	-0.012	22.717	0.203	0.203	0.000	0.000	0.000	0.000
216	A	219	THR	0	-0.008	-0.038	21.610	0.241	0.241	0.000	0.000	0.000	0.000
217	A	220	ARG	0	0.022	0.086	23.897	0.085	0.085	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.047	0.015	28.207	0.299	0.299	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.810	0.886	31.363	9.337	9.337	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.747	-0.863	28.654	-10.225	-10.225	0.000	0.000	0.000	0.000
221	A	224	ILE	0	-0.030	-0.007	28.835	0.245	0.245	0.000	0.000	0.000	0.000
222	A	225	ALA	0	0.009	0.005	32.902	0.257	0.257	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.790	-0.886	34.742	-8.565	-8.565	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.849	0.911	29.820	9.751	9.751	0.000	0.000	0.000	0.000
225	A	228	PHE	0	-0.011	-0.002	35.144	0.187	0.187	0.000	0.000	0.000	0.000
226	A	229	ILE	0	0.002	-0.010	39.219	0.228	0.228	0.000	0.000	0.000	0.000
227	A	230	GLU	-1	-0.857	-0.907	40.099	-7.042	-7.042	0.000	0.000	0.000	0.000
228	A	231	ALA	0	-0.022	-0.006	40.502	0.153	0.153	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.052	-0.017	42.408	0.151	0.151	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.753	0.874	43.272	7.215	7.215	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LYS)