FMO DATABASE

FMODB ID: YV9V2

Calculation Name: 1STZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1STZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZV5

Base Structure: X-ray

Registration Date: 2023-09-22

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4784096.421927
FMO2-HF: Nuclear repulsion	4654892.242122
FMO2-HF: Total energy	-129204.179805
FMO2-MP2: Total energy	-129587.128371

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:14:LYS)

Summations of interaction energy for fragment #1(A:14: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.
71.945	75.167	0.003	-1.426	-1.798	0.004

Interaction energy analysis for fragmet #1(A:14:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.049 / q_NPA : 1.022

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	16	ASN	0	0.039	0.002	3.879	-5.358	-3.239	-0.011	-1.090	-1.018	0.005
4	A	17	ASP	-1	-0.816	-0.915	6.529	-23.252	-23.252	0.000	0.000	0.000	0.000
5	A	18	ARG	1	0.863	0.909	9.220	20.296	20.296	0.000	0.000	0.000	0.000
6	A	19	GLN	0	0.012	0.008	6.498	-3.114	-3.114	0.000	0.000	0.000	0.000
7	A	20	ARG	1	0.930	0.970	3.848	43.581	43.880	0.003	-0.060	-0.242	0.000
8	A	21	LYS	1	0.906	0.963	9.627	19.642	19.642	0.000	0.000	0.000	0.000
9	A	22	VAL	0	0.007	0.000	12.432	1.118	1.118	0.000	0.000	0.000	0.000
10	A	23	LEU	0	-0.018	-0.009	8.670	0.981	0.981	0.000	0.000	0.000	0.000
11	A	24	TYR	0	0.062	0.032	12.424	1.388	1.388	0.000	0.000	0.000	0.000
12	A	25	CYS	0	-0.017	-0.006	14.650	0.982	0.982	0.000	0.000	0.000	0.000
13	A	26	ILE	0	-0.009	-0.003	14.061	0.778	0.778	0.000	0.000	0.000	0.000
14	A	27	VAL	0	-0.008	-0.009	14.719	0.739	0.739	0.000	0.000	0.000	0.000
15	A	28	ARG	1	0.945	0.979	17.521	15.052	15.052	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.792	-0.870	20.223	-11.187	-11.187	0.000	0.000	0.000	0.000
17	A	30	TYR	0	-0.037	-0.030	20.164	0.557	0.557	0.000	0.000	0.000	0.000
18	A	31	ILE	0	-0.004	0.002	20.034	0.435	0.435	0.000	0.000	0.000	0.000
19	A	32	GLU	-1	-0.829	-0.872	23.292	-10.593	-10.593	0.000	0.000	0.000	0.000
20	A	33	ASN	0	-0.039	-0.048	25.451	0.771	0.771	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.854	0.938	25.127	11.173	11.173	0.000	0.000	0.000	0.000
22	A	35	LYS	1	0.978	0.982	25.156	10.053	10.053	0.000	0.000	0.000	0.000
23	A	36	PRO	0	-0.029	-0.020	22.277	-0.402	-0.402	0.000	0.000	0.000	0.000
24	A	37	VAL	0	0.035	0.040	19.323	0.392	0.392	0.000	0.000	0.000	0.000
25	A	38	SER	0	0.022	0.003	20.031	-0.509	-0.509	0.000	0.000	0.000	0.000
26	A	39	SER	0	0.021	-0.034	18.714	-0.251	-0.251	0.000	0.000	0.000	0.000
27	A	40	GLN	0	0.013	0.048	19.906	-0.628	-0.628	0.000	0.000	0.000	0.000
28	A	41	ARG	1	0.885	0.916	22.599	11.340	11.340	0.000	0.000	0.000	0.000
29	A	42	VAL	0	0.008	-0.002	17.347	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	43	LEU	0	-0.048	-0.006	19.997	-0.236	-0.236	0.000	0.000	0.000	0.000
31	A	44	GLU	-1	-0.854	-0.926	22.158	-10.752	-10.752	0.000	0.000	0.000	0.000
32	A	45	VAL	0	-0.057	-0.008	21.914	0.317	0.317	0.000	0.000	0.000	0.000
33	A	46	SER	0	-0.044	-0.050	20.323	-0.529	-0.529	0.000	0.000	0.000	0.000
34	A	47	ASN	0	0.033	0.013	21.086	0.425	0.425	0.000	0.000	0.000	0.000
35	A	48	ILE	0	-0.048	-0.010	15.655	-0.480	-0.480	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.781	-0.898	17.417	-15.963	-15.963	0.000	0.000	0.000	0.000
37	A	50	PHE	0	-0.010	-0.019	15.839	-0.158	-0.158	0.000	0.000	0.000	0.000
38	A	51	SER	0	0.040	0.028	19.391	0.331	0.331	0.000	0.000	0.000	0.000
39	A	52	SER	0	0.045	0.003	19.043	-0.734	-0.734	0.000	0.000	0.000	0.000
40	A	53	ALA	0	0.034	0.015	18.956	-0.443	-0.443	0.000	0.000	0.000	0.000
41	A	54	THR	0	0.009	-0.010	14.628	-0.443	-0.443	0.000	0.000	0.000	0.000
42	A	55	ILE	0	0.016	0.028	14.385	-1.147	-1.147	0.000	0.000	0.000	0.000
43	A	56	ARG	1	0.967	0.972	14.752	12.103	12.103	0.000	0.000	0.000	0.000
44	A	57	ASN	0	-0.023	-0.012	12.732	-0.437	-0.437	0.000	0.000	0.000	0.000
45	A	58	ASP	-1	-0.787	-0.847	10.198	-23.059	-23.059	0.000	0.000	0.000	0.000
46	A	59	MET	0	-0.006	-0.006	10.279	-1.247	-1.247	0.000	0.000	0.000	0.000
47	A	60	LYS	1	0.810	0.910	11.957	17.187	17.187	0.000	0.000	0.000	0.000
48	A	61	LYS	1	0.877	0.933	3.665	38.566	39.031	0.002	-0.188	-0.279	0.000
49	A	62	LEU	0	-0.011	-0.018	7.400	-1.803	-1.803	0.000	0.000	0.000	0.000
50	A	63	GLU	-1	-0.772	-0.849	9.132	-16.274	-16.274	0.000	0.000	0.000	0.000
51	A	64	TYR	0	0.003	0.010	6.974	-0.457	-0.457	0.000	0.000	0.000	0.000
52	A	65	LEU	0	-0.032	-0.012	3.391	-1.646	-1.307	0.009	-0.088	-0.259	-0.001
53	A	66	GLY	0	0.047	0.032	7.574	-1.519	-1.519	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.016	-0.011	5.212	-1.268	-1.268	0.000	0.000	0.000	0.000
55	A	68	ILE	0	-0.034	-0.014	10.780	0.990	0.990	0.000	0.000	0.000	0.000
56	A	69	TYR	0	0.023	0.014	13.995	-0.263	-0.263	0.000	0.000	0.000	0.000
57	A	70	GLN	0	0.042	0.012	16.845	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	71	PRO	0	-0.031	-0.008	19.884	0.173	0.173	0.000	0.000	0.000	0.000
59	A	72	HIS	0	0.073	0.035	23.250	0.236	0.236	0.000	0.000	0.000	0.000
60	A	73	THR	0	0.011	-0.007	24.120	-0.319	-0.319	0.000	0.000	0.000	0.000
61	A	74	SER	0	-0.053	-0.020	23.215	0.234	0.234	0.000	0.000	0.000	0.000
62	A	75	ALA	0	0.038	0.013	22.612	-0.401	-0.401	0.000	0.000	0.000	0.000
63	A	76	GLY	0	-0.014	-0.003	20.867	-0.567	-0.567	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.732	0.850	16.542	14.536	14.536	0.000	0.000	0.000	0.000
65	A	78	ILE	0	0.042	0.032	18.638	0.284	0.284	0.000	0.000	0.000	0.000
66	A	79	PRO	0	0.003	0.010	15.347	-0.679	-0.679	0.000	0.000	0.000	0.000
67	A	80	THR	0	0.008	-0.018	13.061	0.680	0.680	0.000	0.000	0.000	0.000
68	A	81	ASP	-1	-0.689	-0.851	15.406	-16.003	-16.003	0.000	0.000	0.000	0.000
69	A	82	LYS	1	0.816	0.917	6.612	31.527	31.527	0.000	0.000	0.000	0.000
70	A	83	GLY	0	0.001	-0.001	11.622	-1.765	-1.765	0.000	0.000	0.000	0.000
71	A	84	LEU	0	-0.009	-0.003	12.703	-0.341	-0.341	0.000	0.000	0.000	0.000
72	A	85	ARG	1	0.786	0.863	12.007	19.590	19.590	0.000	0.000	0.000	0.000
73	A	86	PHE	0	-0.029	-0.023	8.522	-0.588	-0.588	0.000	0.000	0.000	0.000
74	A	87	TYR	0	0.017	-0.003	11.836	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	88	TYR	0	-0.016	-0.011	14.751	0.416	0.416	0.000	0.000	0.000	0.000
76	A	89	GLU	-1	-0.810	-0.907	10.926	-21.723	-21.723	0.000	0.000	0.000	0.000
77	A	90	GLU	-1	-0.930	-0.957	9.854	-29.104	-29.104	0.000	0.000	0.000	0.000
78	A	91	MET	0	-0.034	-0.009	13.557	1.020	1.020	0.000	0.000	0.000	0.000
79	A	92	LEU	0	0.022	0.025	16.018	0.830	0.830	0.000	0.000	0.000	0.000
80	A	93	LYS	1	0.813	0.887	10.826	26.061	26.061	0.000	0.000	0.000	0.000
81	A	94	ILE	0	0.052	0.022	16.029	0.522	0.522	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.071	-0.045	18.241	0.954	0.954	0.000	0.000	0.000	0.000
83	A	96	LYS	1	0.883	0.943	18.365	15.904	15.904	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.948	-0.960	18.371	-16.608	-16.608	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.062	-0.026	21.631	0.660	0.660	0.000	0.000	0.000	0.000
86	A	99	SER	0	-0.022	-0.014	24.922	-0.128	-0.128	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.880	-0.951	27.612	-10.671	-10.671	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.036	-0.015	28.977	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	102	ASP	-1	-0.813	-0.888	31.115	-9.971	-9.971	0.000	0.000	0.000	0.000
90	A	103	LEU	0	0.051	0.016	33.141	0.161	0.161	0.000	0.000	0.000	0.000
91	A	104	ALA	0	-0.001	0.005	35.320	0.244	0.244	0.000	0.000	0.000	0.000
92	A	105	VAL	0	0.006	0.001	32.016	0.223	0.223	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.896	-0.949	34.640	-8.888	-8.888	0.000	0.000	0.000	0.000
94	A	107	THR	0	-0.127	-0.062	37.095	0.297	0.297	0.000	0.000	0.000	0.000
95	A	108	PHE	0	-0.045	-0.022	37.680	0.229	0.229	0.000	0.000	0.000	0.000
96	A	109	LYS	1	0.936	0.962	39.564	7.007	7.007	0.000	0.000	0.000	0.000
97	A	110	SER	0	0.073	0.044	42.238	0.048	0.048	0.000	0.000	0.000	0.000
98	A	111	MET	0	-0.010	-0.015	43.794	0.176	0.176	0.000	0.000	0.000	0.000
99	A	112	PRO	0	-0.005	0.001	46.635	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.060	-0.022	45.951	0.139	0.139	0.000	0.000	0.000	0.000
101	A	114	ALA	0	0.060	0.021	47.951	-0.084	-0.084	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.781	-0.884	48.656	-6.494	-6.494	0.000	0.000	0.000	0.000
103	A	116	PRO	0	-0.006	0.000	44.282	-0.117	-0.117	0.000	0.000	0.000	0.000
104	A	117	GLU	-1	-0.784	-0.853	43.884	-7.335	-7.335	0.000	0.000	0.000	0.000
105	A	118	LYS	1	0.894	0.946	44.588	6.555	6.555	0.000	0.000	0.000	0.000
106	A	119	VAL	0	0.015	0.007	41.137	-0.102	-0.102	0.000	0.000	0.000	0.000
107	A	120	LEU	0	-0.009	0.000	38.719	-0.205	-0.205	0.000	0.000	0.000	0.000
108	A	121	PHE	0	0.044	0.013	40.202	-0.143	-0.143	0.000	0.000	0.000	0.000
109	A	122	LEU	0	-0.039	-0.021	41.771	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	123	ALA	0	0.021	0.020	37.047	-0.130	-0.130	0.000	0.000	0.000	0.000
111	A	124	GLY	0	0.049	0.014	36.509	-0.237	-0.237	0.000	0.000	0.000	0.000
112	A	125	ASN	0	-0.024	-0.035	36.942	-0.167	-0.167	0.000	0.000	0.000	0.000
113	A	126	LEU	0	-0.043	-0.008	36.820	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	127	LEU	0	0.030	0.010	30.500	-0.160	-0.160	0.000	0.000	0.000	0.000
115	A	128	ALA	0	0.040	0.035	33.527	-0.231	-0.231	0.000	0.000	0.000	0.000
116	A	129	ARG	1	0.913	0.953	34.917	7.787	7.787	0.000	0.000	0.000	0.000
117	A	130	LEU	0	-0.027	-0.007	33.529	0.014	0.014	0.000	0.000	0.000	0.000
118	A	131	THR	0	-0.065	-0.056	29.734	-0.327	-0.327	0.000	0.000	0.000	0.000
119	A	132	GLU	-1	-0.865	-0.903	30.692	-10.274	-10.274	0.000	0.000	0.000	0.000
120	A	133	GLY	0	0.006	-0.001	31.652	-0.134	-0.134	0.000	0.000	0.000	0.000
121	A	134	TYR	0	-0.099	-0.060	32.604	0.206	0.206	0.000	0.000	0.000	0.000
122	A	135	VAL	0	-0.011	-0.008	32.616	-0.359	-0.359	0.000	0.000	0.000	0.000
123	A	136	LEU	0	0.004	0.006	33.520	0.272	0.272	0.000	0.000	0.000	0.000
124	A	137	ILE	0	0.015	0.003	34.020	-0.315	-0.315	0.000	0.000	0.000	0.000
125	A	138	GLU	-1	-0.811	-0.874	34.997	-8.642	-8.642	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.825	0.890	37.379	7.274	7.274	0.000	0.000	0.000	0.000
127	A	140	PRO	0	0.054	0.028	40.567	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	141	ASN	0	0.022	0.012	41.098	0.277	0.277	0.000	0.000	0.000	0.000
129	A	142	THR	0	0.071	0.024	42.868	0.073	0.073	0.000	0.000	0.000	0.000
130	A	143	ARG	1	0.822	0.888	42.018	7.493	7.493	0.000	0.000	0.000	0.000
131	A	144	ASP	-1	-0.795	-0.867	43.298	-7.121	-7.121	0.000	0.000	0.000	0.000
132	A	145	LEU	0	0.013	0.019	45.538	0.078	0.078	0.000	0.000	0.000	0.000
133	A	146	LYS	1	0.905	0.940	48.273	6.288	6.288	0.000	0.000	0.000	0.000
134	A	147	ILE	0	0.021	0.033	51.390	-0.056	-0.056	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.011	0.003	51.144	0.111	0.111	0.000	0.000	0.000	0.000
136	A	149	ARG	1	0.826	0.886	55.340	5.321	5.321	0.000	0.000	0.000	0.000
137	A	150	VAL	0	0.003	0.018	57.310	-0.100	-0.100	0.000	0.000	0.000	0.000
138	A	151	MET	0	-0.057	-0.015	56.701	0.077	0.077	0.000	0.000	0.000	0.000
139	A	152	LEU	0	-0.011	-0.012	61.710	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	153	ILE	0	0.053	0.034	61.370	0.085	0.085	0.000	0.000	0.000	0.000
141	A	154	PRO	0	0.005	-0.002	65.507	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	155	VAL	0	-0.033	-0.024	65.331	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	156	SER	0	-0.023	-0.017	68.738	0.017	0.017	0.000	0.000	0.000	0.000
144	A	157	GLU	-1	-0.813	-0.887	72.044	-4.178	-4.178	0.000	0.000	0.000	0.000
145	A	158	ASP	-1	-0.868	-0.921	71.697	-4.407	-4.407	0.000	0.000	0.000	0.000
146	A	159	TYR	0	-0.033	-0.016	67.303	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	160	LEU	0	0.031	0.025	64.995	0.035	0.035	0.000	0.000	0.000	0.000
148	A	161	ILE	0	-0.020	-0.012	60.528	-0.054	-0.054	0.000	0.000	0.000	0.000
149	A	162	PHE	0	0.035	0.014	57.637	0.021	0.021	0.000	0.000	0.000	0.000
150	A	163	SER	0	0.002	0.006	56.520	-0.089	-0.089	0.000	0.000	0.000	0.000
151	A	164	ILE	0	-0.002	-0.007	52.809	0.088	0.088	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.009	0.002	52.390	-0.062	-0.062	0.000	0.000	0.000	0.000
153	A	166	THR	0	-0.024	-0.023	48.200	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	167	GLU	-1	-0.862	-0.948	44.221	-7.160	-7.160	0.000	0.000	0.000	0.000
155	A	168	PHE	0	0.066	0.028	42.136	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.040	0.023	46.247	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	170	VAL	0	-0.025	-0.014	49.459	0.094	0.094	0.000	0.000	0.000	0.000
158	A	171	SER	0	0.009	-0.013	49.638	-0.132	-0.132	0.000	0.000	0.000	0.000
159	A	172	LYS	1	0.779	0.873	51.386	6.260	6.260	0.000	0.000	0.000	0.000
160	A	173	VAL	0	-0.004	0.014	54.261	0.121	0.121	0.000	0.000	0.000	0.000
161	A	174	THR	0	-0.002	-0.005	56.361	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	175	PRO	0	-0.025	-0.016	59.086	0.084	0.084	0.000	0.000	0.000	0.000
163	A	176	ILE	0	-0.010	-0.001	62.365	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	177	LYS	1	0.880	0.930	65.103	4.649	4.649	0.000	0.000	0.000	0.000
165	A	178	THR	0	-0.056	-0.027	68.451	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	179	GLN	0	-0.025	-0.026	71.412	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.848	-0.924	74.565	-4.018	-4.018	0.000	0.000	0.000	0.000
168	A	181	ARG	1	0.786	0.893	73.945	4.216	4.216	0.000	0.000	0.000	0.000
169	A	182	LEU	0	0.001	0.009	72.453	0.046	0.046	0.000	0.000	0.000	0.000
170	A	183	ASN	0	-0.014	-0.027	74.506	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	184	TRP	0	0.049	0.000	69.268	-0.053	-0.053	0.000	0.000	0.000	0.000
172	A	185	GLU	-1	-0.814	-0.874	69.246	-4.524	-4.524	0.000	0.000	0.000	0.000
173	A	186	GLU	-1	-0.885	-0.945	69.777	-4.316	-4.316	0.000	0.000	0.000	0.000
174	A	187	ILE	0	0.006	0.014	67.530	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	188	GLU	-1	-0.765	-0.859	64.205	-5.112	-5.112	0.000	0.000	0.000	0.000
176	A	189	ARG	1	0.810	0.898	65.442	4.415	4.415	0.000	0.000	0.000	0.000
177	A	190	GLN	0	0.014	0.006	66.600	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	191	LEU	0	0.030	0.007	62.793	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	192	ASN	0	-0.054	-0.059	61.466	-0.172	-0.172	0.000	0.000	0.000	0.000
180	A	193	PHE	0	-0.026	-0.019	62.303	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	194	LEU	0	-0.013	0.007	63.028	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	195	LEU	0	-0.001	-0.006	58.006	-0.079	-0.079	0.000	0.000	0.000	0.000
183	A	196	ARG	1	0.886	0.948	57.573	5.231	5.231	0.000	0.000	0.000	0.000
184	A	197	GLY	0	-0.029	-0.007	55.107	0.041	0.041	0.000	0.000	0.000	0.000
185	A	198	ARG	1	0.806	0.899	54.512	5.422	5.422	0.000	0.000	0.000	0.000
186	A	199	THR	0	-0.023	-0.028	50.068	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	200	VAL	0	0.044	0.018	49.850	0.089	0.089	0.000	0.000	0.000	0.000
188	A	201	GLY	0	0.023	0.016	49.686	0.040	0.040	0.000	0.000	0.000	0.000
189	A	202	GLU	-1	-0.812	-0.881	50.481	-5.742	-5.742	0.000	0.000	0.000	0.000
190	A	203	VAL	0	0.001	0.007	53.837	0.101	0.101	0.000	0.000	0.000	0.000
191	A	204	LEU	0	-0.011	0.004	49.446	0.061	0.061	0.000	0.000	0.000	0.000
192	A	205	MET	0	-0.060	-0.016	50.335	0.030	0.030	0.000	0.000	0.000	0.000
193	A	206	GLY	0	0.040	0.027	54.177	0.071	0.071	0.000	0.000	0.000	0.000
194	A	207	LYS	1	0.812	0.893	53.527	5.993	5.993	0.000	0.000	0.000	0.000
195	A	208	ILE	0	-0.023	-0.032	57.285	0.035	0.035	0.000	0.000	0.000	0.000
196	A	209	GLU	-1	-0.871	-0.928	61.016	-4.982	-4.982	0.000	0.000	0.000	0.000
197	A	210	SER	0	-0.001	-0.002	63.779	0.030	0.030	0.000	0.000	0.000	0.000
198	A	211	LEU	0	0.013	0.011	60.085	0.076	0.076	0.000	0.000	0.000	0.000
199	A	212	LYS	1	0.864	0.903	60.902	5.254	5.254	0.000	0.000	0.000	0.000
200	A	213	GLY	0	0.009	0.012	66.284	0.067	0.067	0.000	0.000	0.000	0.000
201	A	214	SER	0	0.004	-0.002	68.779	0.067	0.067	0.000	0.000	0.000	0.000
202	A	215	GLY	0	0.024	0.007	68.384	-0.066	-0.066	0.000	0.000	0.000	0.000
203	A	216	PHE	0	0.068	0.027	66.238	-0.063	-0.063	0.000	0.000	0.000	0.000
204	A	217	LEU	0	-0.018	-0.004	65.392	-0.084	-0.084	0.000	0.000	0.000	0.000
205	A	218	ARG	1	0.922	0.959	63.747	4.642	4.642	0.000	0.000	0.000	0.000
206	A	219	LEU	0	0.010	0.022	62.407	-0.078	-0.078	0.000	0.000	0.000	0.000
207	A	220	ILE	0	0.059	0.029	60.470	-0.101	-0.101	0.000	0.000	0.000	0.000
208	A	221	GLU	-1	-0.877	-0.914	59.411	-5.375	-5.375	0.000	0.000	0.000	0.000
209	A	222	SER	0	-0.084	-0.055	58.039	-0.110	-0.110	0.000	0.000	0.000	0.000
210	A	223	LEU	0	0.045	0.037	57.069	-0.083	-0.083	0.000	0.000	0.000	0.000
211	A	224	ILE	0	-0.011	-0.020	54.399	-0.150	-0.150	0.000	0.000	0.000	0.000
212	A	225	GLY	0	-0.027	-0.031	53.440	-0.148	-0.148	0.000	0.000	0.000	0.000
213	A	226	GLU	-1	-0.863	-0.900	52.125	-6.110	-6.110	0.000	0.000	0.000	0.000
214	A	227	THR	0	-0.027	-0.025	49.896	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	228	VAL	0	-0.023	-0.005	46.014	-0.061	-0.061	0.000	0.000	0.000	0.000
216	A	229	GLU	-1	-0.913	-0.949	43.675	-7.196	-7.196	0.000	0.000	0.000	0.000
217	A	230	ARG	1	0.768	0.874	38.641	8.032	8.032	0.000	0.000	0.000	0.000
218	A	231	TYR	0	0.037	0.005	34.897	-0.110	-0.110	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.021	0.012	39.540	0.206	0.206	0.000	0.000	0.000	0.000
220	A	233	ASP	-1	-0.826	-0.896	38.308	-8.122	-8.122	0.000	0.000	0.000	0.000
221	A	234	ALA	0	0.018	0.009	37.975	0.206	0.206	0.000	0.000	0.000	0.000
222	A	235	GLY	0	0.050	0.016	37.292	-0.247	-0.247	0.000	0.000	0.000	0.000
223	A	236	LEU	0	0.004	0.011	37.448	-0.171	-0.171	0.000	0.000	0.000	0.000
224	A	237	GLU	-1	-0.863	-0.925	38.366	-7.518	-7.518	0.000	0.000	0.000	0.000
225	A	238	ASN	0	-0.038	-0.027	34.991	0.169	0.169	0.000	0.000	0.000	0.000
226	A	239	LEU	0	0.014	0.001	32.510	-0.181	-0.181	0.000	0.000	0.000	0.000
227	A	240	LEU	0	-0.039	-0.011	35.145	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	241	LYS	1	0.807	0.889	36.440	7.971	7.971	0.000	0.000	0.000	0.000
229	A	242	ASP	-1	-0.816	-0.892	30.079	-10.535	-10.535	0.000	0.000	0.000	0.000
230	A	243	GLU	-1	-0.936	-0.964	32.205	-9.365	-9.365	0.000	0.000	0.000	0.000
231	A	244	THR	0	-0.050	-0.019	27.367	-0.270	-0.270	0.000	0.000	0.000	0.000
232	A	245	LEU	0	-0.061	-0.015	29.115	-0.335	-0.335	0.000	0.000	0.000	0.000
233	A	246	THR	0	0.013	-0.023	31.739	0.304	0.304	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.052	0.006	34.721	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	248	GLU	-1	-0.818	-0.893	34.870	-8.035	-8.035	0.000	0.000	0.000	0.000
236	A	249	ASP	-1	-0.820	-0.872	30.829	-10.141	-10.141	0.000	0.000	0.000	0.000
237	A	250	ILE	0	0.019	0.005	33.286	-0.096	-0.096	0.000	0.000	0.000	0.000
238	A	251	ARG	1	0.872	0.920	35.938	7.783	7.783	0.000	0.000	0.000	0.000
239	A	252	ASN	0	-0.009	-0.009	32.304	0.287	0.287	0.000	0.000	0.000	0.000
240	A	253	LEU	0	-0.014	0.004	31.520	-0.032	-0.032	0.000	0.000	0.000	0.000
241	A	254	LEU	0	0.033	0.007	34.209	0.016	0.016	0.000	0.000	0.000	0.000
242	A	255	GLU	-1	-0.912	-0.928	37.148	-7.641	-7.641	0.000	0.000	0.000	0.000
243	A	256	GLU	-1	-0.861	-0.947	32.505	-9.717	-9.717	0.000	0.000	0.000	0.000
244	A	257	VAL	0	-0.021	-0.008	33.674	-0.093	-0.093	0.000	0.000	0.000	0.000
245	A	258	LYS	1	0.843	0.902	35.222	7.966	7.966	0.000	0.000	0.000	0.000
246	A	259	ASP	-1	-0.803	-0.878	34.405	-9.075	-9.075	0.000	0.000	0.000	0.000
247	A	260	GLN	0	0.007	-0.021	34.259	-0.105	-0.105	0.000	0.000	0.000	0.000
248	A	261	LYS	1	0.945	0.989	33.384	8.665	8.665	0.000	0.000	0.000	0.000
249	A	262	PHE	0	-0.029	-0.011	27.393	-0.374	-0.374	0.000	0.000	0.000	0.000
250	A	263	LEU	0	0.040	0.028	29.554	-0.475	-0.475	0.000	0.000	0.000	0.000
251	A	264	GLU	-1	-0.874	-0.929	29.662	-9.396	-9.396	0.000	0.000	0.000	0.000
252	A	265	SER	0	-0.103	-0.057	27.305	-0.392	-0.392	0.000	0.000	0.000	0.000
253	A	266	LEU	0	-0.032	-0.013	25.209	-0.662	-0.662	0.000	0.000	0.000	0.000
254	A	267	VAL	0	-0.005	0.015	24.390	-0.664	-0.664	0.000	0.000	0.000	0.000
255	A	268	GLY	0	0.033	0.016	22.710	0.220	0.220	0.000	0.000	0.000	0.000
256	A	269	GLU	-1	-0.951	-0.980	21.460	-13.468	-13.468	0.000	0.000	0.000	0.000
257	A	270	GLY	0	-0.019	-0.004	22.506	-0.494	-0.494	0.000	0.000	0.000	0.000
258	A	271	ILE	0	-0.003	-0.001	23.005	0.456	0.456	0.000	0.000	0.000	0.000
259	A	272	THR	0	-0.032	-0.008	19.852	-0.725	-0.725	0.000	0.000	0.000	0.000
260	A	273	VAL	0	0.007	0.007	18.627	0.573	0.573	0.000	0.000	0.000	0.000
261	A	274	ARG	1	0.827	0.926	19.366	12.915	12.915	0.000	0.000	0.000	0.000
262	A	275	ILE	0	0.039	-0.001	17.146	0.734	0.734	0.000	0.000	0.000	0.000
263	A	276	GLY	0	0.052	0.014	19.746	-0.611	-0.611	0.000	0.000	0.000	0.000
264	A	277	ARG	1	0.901	0.955	13.424	19.798	19.798	0.000	0.000	0.000	0.000
265	A	278	GLU	-1	-0.866	-0.898	15.724	-18.606	-18.606	0.000	0.000	0.000	0.000
266	A	279	ILE	0	-0.019	0.005	19.873	0.199	0.199	0.000	0.000	0.000	0.000
267	A	280	GLY	0	0.008	0.011	23.053	0.423	0.423	0.000	0.000	0.000	0.000
268	A	281	ARG	1	0.817	0.889	24.409	10.322	10.322	0.000	0.000	0.000	0.000
269	A	282	LYS	1	0.839	0.890	23.119	12.875	12.875	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.911	0.966	27.489	8.989	8.989	0.000	0.000	0.000	0.000
271	A	284	LEU	0	0.046	0.033	27.840	0.213	0.213	0.000	0.000	0.000	0.000
272	A	285	GLU	-1	-0.809	-0.884	23.211	-13.520	-13.520	0.000	0.000	0.000	0.000
273	A	286	LYS	1	0.789	0.877	23.908	9.838	9.838	0.000	0.000	0.000	0.000
274	A	287	PHE	0	0.006	0.006	25.786	-0.072	-0.072	0.000	0.000	0.000	0.000
275	A	288	ALA	0	-0.025	-0.017	22.931	-0.749	-0.749	0.000	0.000	0.000	0.000
276	A	289	VAL	0	0.000	-0.004	23.720	0.581	0.581	0.000	0.000	0.000	0.000
277	A	290	PHE	0	0.015	0.014	21.980	-0.682	-0.682	0.000	0.000	0.000	0.000
278	A	291	SER	0	-0.006	-0.010	24.283	0.607	0.607	0.000	0.000	0.000	0.000
279	A	292	GLY	0	0.064	0.021	25.124	-0.550	-0.550	0.000	0.000	0.000	0.000
280	A	293	LYS	1	0.851	0.933	27.497	11.370	11.370	0.000	0.000	0.000	0.000
281	A	294	TYR	0	-0.008	-0.008	30.741	-0.108	-0.108	0.000	0.000	0.000	0.000
282	A	295	PHE	0	0.009	-0.008	30.108	0.051	0.051	0.000	0.000	0.000	0.000
283	A	296	LYS	1	0.895	0.953	35.501	7.822	7.822	0.000	0.000	0.000	0.000
284	A	297	GLY	0	0.017	0.005	36.883	0.147	0.147	0.000	0.000	0.000	0.000
285	A	298	GLU	-1	-0.897	-0.963	33.202	-9.485	-9.485	0.000	0.000	0.000	0.000
286	A	299	SER	0	-0.076	-0.027	34.654	-0.040	-0.040	0.000	0.000	0.000	0.000
287	A	300	PRO	0	-0.003	0.010	32.935	0.055	0.055	0.000	0.000	0.000	0.000
288	A	301	ILE	0	-0.074	-0.043	35.026	0.263	0.263	0.000	0.000	0.000	0.000
289	A	302	GLY	0	0.002	0.005	35.650	0.213	0.213	0.000	0.000	0.000	0.000
290	A	303	SER	0	-0.023	-0.030	31.153	-0.340	-0.340	0.000	0.000	0.000	0.000
291	A	304	VAL	0	-0.029	-0.020	30.966	0.346	0.346	0.000	0.000	0.000	0.000
292	A	305	TYR	0	-0.012	-0.040	28.532	-0.355	-0.355	0.000	0.000	0.000	0.000
293	A	306	LEU	0	-0.014	0.003	27.484	0.353	0.353	0.000	0.000	0.000	0.000
294	A	307	PHE	0	0.000	0.003	27.859	-0.564	-0.564	0.000	0.000	0.000	0.000
295	A	308	THR	0	0.045	0.014	26.522	0.345	0.345	0.000	0.000	0.000	0.000
296	A	309	SER	0	0.057	0.024	26.558	-0.481	-0.481	0.000	0.000	0.000	0.000
297	A	310	LYS	1	0.761	0.874	20.639	13.894	13.894	0.000	0.000	0.000	0.000
298	A	311	VAL	0	-0.033	-0.016	22.010	-0.783	-0.783	0.000	0.000	0.000	0.000
299	A	312	THR	0	0.069	0.043	23.397	0.522	0.522	0.000	0.000	0.000	0.000
300	A	313	LYS	1	0.842	0.893	23.336	10.319	10.319	0.000	0.000	0.000	0.000
301	A	314	TYR	0	-0.031	-0.044	20.629	0.023	0.023	0.000	0.000	0.000	0.000
302	A	315	ASP	-1	-0.861	-0.911	22.002	-13.255	-13.255	0.000	0.000	0.000	0.000
303	A	316	ARG	1	0.860	0.915	23.037	10.775	10.775	0.000	0.000	0.000	0.000
304	A	317	ASN	0	0.000	-0.011	25.092	0.560	0.560	0.000	0.000	0.000	0.000
305	A	318	HIS	0	0.017	0.005	21.646	-0.116	-0.116	0.000	0.000	0.000	0.000
306	A	319	ARG	1	0.833	0.902	24.397	11.680	11.680	0.000	0.000	0.000	0.000
307	A	320	VAL	0	0.023	0.009	26.655	0.311	0.311	0.000	0.000	0.000	0.000
308	A	321	PHE	0	-0.028	-0.004	26.485	0.329	0.329	0.000	0.000	0.000	0.000
309	A	322	GLU	-1	-0.859	-0.929	24.354	-12.683	-12.683	0.000	0.000	0.000	0.000
310	A	323	TYR	0	0.028	0.025	27.847	0.446	0.446	0.000	0.000	0.000	0.000
311	A	324	ILE	0	-0.004	-0.016	31.076	0.340	0.340	0.000	0.000	0.000	0.000
312	A	325	LEU	0	0.022	0.012	28.286	0.291	0.291	0.000	0.000	0.000	0.000
313	A	326	ASN	0	-0.028	-0.011	28.460	0.321	0.321	0.000	0.000	0.000	0.000
314	A	327	ARG	1	0.776	0.863	32.495	9.165	9.165	0.000	0.000	0.000	0.000
315	A	328	LEU	0	-0.029	-0.010	35.070	0.304	0.304	0.000	0.000	0.000	0.000
316	A	329	SER	0	0.034	0.000	33.352	0.227	0.227	0.000	0.000	0.000	0.000
317	A	330	GLU	-1	-0.793	-0.844	35.915	-8.512	-8.512	0.000	0.000	0.000	0.000
318	A	331	TYR	0	-0.051	-0.006	38.099	0.230	0.230	0.000	0.000	0.000	0.000
319	A	332	PHE	0	-0.007	-0.011	38.731	0.218	0.218	0.000	0.000	0.000	0.000
320	A	333	THR	0	-0.012	-0.008	37.609	0.078	0.078	0.000	0.000	0.000	0.000
321	A	334	SER	0	-0.070	-0.047	40.228	0.177	0.177	0.000	0.000	0.000	0.000
322	A	335	THR	0	-0.072	-0.027	43.016	0.245	0.245	0.000	0.000	0.000	0.000
323	A	336	SER	0	-0.066	-0.031	43.748	0.131	0.131	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:LYS)