FMO DATABASE

FMODB ID: 8985Y

Calculation Name: 1ZBR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZBR

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MXM8

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	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	339
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5641003.339479
FMO2-HF: Nuclear repulsion	5507038.574374
FMO2-HF: Total energy	-133964.765105
FMO2-MP2: Total energy	-134355.317167

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-221.849	-216.844	7.805	-5.92	-6.891	-0.065

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.887 / q_NPA : 0.946

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	5	LEU	0	0.030	0.024	3.822	-2.323	-0.507	-0.033	-0.893	-0.890	0.002
4	A	6	PHE	0	0.029	0.016	6.905	1.031	1.031	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.013	-0.022	10.283	0.312	0.312	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.044	0.035	12.653	0.788	0.788	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.743	-0.852	15.801	-12.505	-12.505	0.000	0.000	0.000	0.000
8	A	10	TRP	0	-0.017	-0.011	17.199	0.388	0.388	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.043	-0.011	15.911	0.187	0.187	0.000	0.000	0.000	0.000
10	A	12	PRO	0	-0.002	0.008	17.224	0.541	0.541	0.000	0.000	0.000	0.000
11	A	13	GLN	0	-0.004	-0.042	18.839	-0.394	-0.394	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.908	-0.935	21.089	-13.331	-13.331	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.068	-0.041	22.807	0.668	0.668	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.037	0.039	23.610	-0.444	-0.444	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.020	0.011	24.161	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.001	-0.006	26.779	0.078	0.078	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.015	-0.006	28.935	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	20	TRP	0	-0.035	-0.032	31.286	0.009	0.009	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.024	0.026	34.991	0.008	0.008	0.000	0.000	0.000	0.000
20	A	22	HIS	0	-0.047	-0.040	35.931	0.292	0.292	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.818	-0.924	40.237	-6.691	-6.691	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.787	0.898	39.847	7.069	7.069	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.005	0.003	36.914	-0.137	-0.137	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.834	-0.917	38.160	-7.307	-7.307	0.000	0.000	0.000	0.000
25	A	27	TRP	0	-0.026	-0.024	35.807	0.254	0.254	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.013	0.008	41.329	0.143	0.143	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.050	-0.027	43.735	0.169	0.169	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.020	-0.010	43.223	0.050	0.050	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.016	0.027	41.164	-0.139	-0.139	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.858	-0.933	43.127	-6.591	-6.591	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.914	-0.958	43.618	-6.702	-6.702	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.029	0.012	38.440	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.827	-0.920	39.623	-7.424	-7.424	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.054	-0.030	40.666	-0.145	-0.145	0.000	0.000	0.000	0.000
35	A	37	CYS	0	-0.049	-0.008	37.769	-0.112	-0.112	0.000	0.000	0.000	0.000
36	A	38	PHE	0	0.068	0.023	32.755	-0.178	-0.178	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.025	0.021	36.498	-0.214	-0.214	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.928	0.953	38.467	7.327	7.327	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.035	0.011	32.310	-0.128	-0.128	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.020	-0.011	33.539	-0.246	-0.246	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.043	-0.035	34.084	-0.138	-0.138	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.004	0.000	34.050	-0.070	-0.070	0.000	0.000	0.000	0.000
43	A	45	ILE	0	0.064	0.021	28.680	-0.153	-0.153	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.043	-0.015	30.850	-0.226	-0.226	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.902	0.948	33.059	8.282	8.282	0.000	0.000	0.000	0.000
46	A	48	HIS	1	0.807	0.917	29.452	9.658	9.658	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.848	-0.933	25.174	-12.283	-12.283	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.894	0.961	26.339	11.756	11.756	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.028	0.022	28.127	-0.158	-0.158	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.005	0.002	24.812	0.200	0.200	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.017	0.009	28.901	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.030	-0.006	27.998	0.064	0.064	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.022	-0.010	31.177	0.115	0.115	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.024	0.011	34.900	-0.095	-0.095	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.808	-0.947	37.683	-7.294	-7.294	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.922	0.958	35.170	8.420	8.420	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.854	0.941	38.539	6.931	6.931	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.932	0.974	41.478	7.129	7.129	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.054	0.029	36.151	0.062	0.062	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.016	-0.037	36.253	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.048	-0.012	40.540	0.068	0.068	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.011	0.000	41.579	0.133	0.133	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.022	0.002	36.476	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.015	0.021	39.564	0.119	0.119	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.089	0.019	40.492	-0.203	-0.203	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.918	-0.959	41.064	-7.432	-7.432	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.080	-0.059	36.099	-0.191	-0.191	0.000	0.000	0.000	0.000
68	A	70	HIS	0	0.015	0.011	36.184	-0.261	-0.261	0.000	0.000	0.000	0.000
69	A	71	HIS	0	-0.063	-0.019	35.355	-0.353	-0.353	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.912	0.959	30.119	9.523	9.523	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.016	0.022	31.391	-0.339	-0.339	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.051	-0.022	28.712	0.116	0.116	0.000	0.000	0.000	0.000
73	A	75	CYS	0	-0.004	-0.005	32.038	0.108	0.108	0.000	0.000	0.000	0.000
74	A	76	PHE	0	-0.044	-0.015	27.694	0.012	0.012	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.846	-0.929	31.942	-7.884	-7.884	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.038	-0.025	28.408	-0.101	-0.101	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.057	-0.017	31.917	0.094	0.094	0.000	0.000	0.000	0.000
78	A	80	SER	0	0.039	0.015	31.716	-0.176	-0.176	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.061	-0.046	32.349	0.081	0.081	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.774	-0.898	32.023	-8.209	-8.209	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.074	-0.043	32.080	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	84	TRP	0	0.054	0.041	28.436	-0.146	-0.146	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.036	-0.033	26.039	-0.266	-0.266	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.789	0.928	21.091	11.801	11.801	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.778	-0.918	22.861	-11.250	-11.250	0.000	0.000	0.000	0.000
86	A	88	HIS	0	0.000	0.022	23.254	0.056	0.056	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.040	-0.012	22.263	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.018	-0.004	18.428	-0.267	-0.267	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.049	0.022	13.322	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.013	-0.011	14.204	-0.599	-0.599	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.015	-0.011	7.891	-0.239	-0.239	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.021	0.003	7.337	0.386	0.386	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.004	-0.013	5.157	-3.211	-3.211	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.861	-0.943	2.148	-96.119	-93.106	7.838	-5.011	-5.841	-0.067
95	A	97	GLY	0	-0.053	-0.025	3.973	4.748	4.924	0.000	-0.016	-0.160	0.000
96	A	98	ARG	1	0.935	0.965	6.687	33.162	33.162	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.024	0.027	9.274	-1.416	-1.416	0.000	0.000	0.000	0.000
98	A	100	MET	0	-0.068	-0.027	7.169	0.118	0.118	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.019	0.004	11.687	0.366	0.366	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.001	-0.005	11.818	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.881	-0.959	13.740	-12.529	-12.529	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.007	-0.011	12.781	-0.519	-0.519	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.007	0.018	17.965	0.411	0.411	0.000	0.000	0.000	0.000
104	A	106	PHE	0	0.060	0.036	21.350	-0.073	-0.073	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.024	-0.043	24.198	0.155	0.155	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.044	0.037	27.418	0.282	0.282	0.000	0.000	0.000	0.000
107	A	109	TRP	0	-0.020	-0.024	27.370	0.293	0.293	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.046	0.022	27.828	0.216	0.216	0.000	0.000	0.000	0.000
109	A	111	MET	0	-0.120	-0.077	28.562	0.320	0.320	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.890	0.980	31.576	8.970	8.970	0.000	0.000	0.000	0.000
111	A	113	PHE	0	0.046	0.027	32.947	0.232	0.232	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.055	-0.025	32.719	-0.218	-0.218	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.099	0.041	28.933	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	116	HIS	0	-0.099	-0.050	29.268	-0.229	-0.229	0.000	0.000	0.000	0.000
115	A	117	HIS	0	-0.020	-0.009	30.148	-0.291	-0.291	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.636	-0.834	27.976	-9.546	-9.546	0.000	0.000	0.000	0.000
117	A	119	ASN	0	0.037	0.045	23.748	-0.639	-0.639	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.085	-0.056	24.691	-0.284	-0.284	0.000	0.000	0.000	0.000
119	A	121	ILE	0	0.020	0.031	25.747	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	122	THR	0	0.072	0.041	19.427	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.902	0.954	21.137	11.425	11.425	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.900	0.956	22.711	9.573	9.573	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.033	0.009	23.834	0.134	0.134	0.000	0.000	0.000	0.000
124	A	126	HIS	0	-0.042	-0.025	17.612	0.483	0.483	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.015	0.006	22.085	-0.123	-0.123	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.106	-0.051	24.690	0.198	0.198	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.014	0.006	23.936	0.152	0.152	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.026	0.007	22.581	0.019	0.019	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.039	0.004	18.996	-0.091	-0.091	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.050	-0.037	19.474	0.374	0.374	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.976	-0.993	18.979	-16.372	-16.372	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.019	0.007	16.349	-0.387	-0.387	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.036	-0.010	14.376	-1.618	-1.618	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.040	-0.015	11.471	0.927	0.927	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.008	0.005	13.638	-0.188	-0.188	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.815	-0.902	10.471	-19.760	-19.760	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.017	-0.006	12.706	0.834	0.834	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.853	0.911	8.690	19.155	19.155	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.005	-0.003	15.467	0.554	0.554	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.064	-0.026	17.532	0.510	0.510	0.000	0.000	0.000	0.000
141	A	143	PHE	0	-0.034	-0.023	16.453	0.239	0.239	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.029	-0.016	18.426	-0.169	-0.169	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.053	-0.040	15.895	-0.257	-0.257	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.812	-0.887	19.938	-11.409	-11.409	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.001	-0.019	19.183	-0.211	-0.211	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.026	0.032	20.236	-0.152	-0.152	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.013	-0.011	20.913	0.216	0.216	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.102	-0.049	15.768	-0.489	-0.489	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.745	-0.864	17.427	-12.824	-12.824	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.037	-0.036	13.196	-0.771	-0.771	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.791	-0.904	14.028	-17.719	-17.719	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.044	-0.024	12.041	0.098	0.098	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.889	-0.946	10.850	-22.831	-22.831	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.093	-0.035	9.330	-0.848	-0.848	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.033	-0.021	10.022	0.510	0.510	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.004	0.015	13.316	-0.173	-0.173	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.023	-0.005	15.034	0.297	0.297	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.007	-0.001	17.782	0.008	0.008	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.042	-0.016	20.630	0.064	0.064	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.858	-0.934	23.428	-11.006	-11.006	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.095	-0.053	24.820	0.015	0.015	0.000	0.000	0.000	0.000
162	A	164	CYS	0	0.000	0.036	24.352	0.021	0.021	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.009	-0.024	18.441	-0.205	-0.205	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.104	-0.066	21.002	-0.190	-0.190	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.790	-0.875	25.107	-8.781	-8.781	0.000	0.000	0.000	0.000
166	A	168	PRO	0	-0.041	-0.038	26.848	-0.224	-0.224	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.039	-0.005	28.718	0.011	0.011	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.788	0.880	23.504	10.088	10.088	0.000	0.000	0.000	0.000
169	A	171	ASN	0	0.024	0.003	20.008	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.043	0.024	23.137	-0.158	-0.158	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.058	-0.022	24.728	0.131	0.131	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.030	-0.008	18.351	-0.176	-0.176	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.003	-0.002	21.397	0.189	0.189	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.984	0.989	21.047	10.081	10.081	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.041	0.007	17.919	-0.089	-0.089	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.001	0.014	17.305	-0.597	-0.597	0.000	0.000	0.000	0.000
177	A	179	ILE	0	0.013	0.003	16.285	-0.707	-0.707	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.025	0.002	15.131	-0.624	-0.624	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.912	-0.960	12.885	-16.751	-16.751	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.009	0.009	11.539	-0.981	-0.981	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.003	0.018	11.428	-1.002	-1.002	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.937	0.974	9.322	16.317	16.317	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.926	-0.942	7.037	-21.406	-21.406	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.086	-0.076	6.823	-1.257	-1.257	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.013	-0.012	9.017	-0.831	-0.831	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.024	-0.005	5.375	-1.433	-1.433	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.063	0.001	5.926	-1.612	-1.612	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.007	-0.006	8.777	0.992	0.992	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.821	0.904	9.546	17.085	17.085	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.017	0.003	13.197	-0.361	-0.361	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.067	-0.035	15.477	0.468	0.468	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.009	0.008	18.991	-0.102	-0.102	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.004	0.013	21.492	0.218	0.218	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.926	0.951	25.071	9.645	9.645	0.000	0.000	0.000	0.000
195	A	197	HIS	0	-0.075	-0.033	27.932	0.325	0.325	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.009	-0.002	29.127	-0.296	-0.296	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.021	-0.006	30.474	-0.188	-0.188	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.013	-0.002	32.143	0.219	0.219	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.029	-0.005	34.818	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	202	GLY	0	-0.003	0.005	38.019	0.028	0.028	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.841	-0.921	31.224	-9.127	-9.127	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.795	-0.881	33.118	-7.768	-7.768	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.164	-0.092	27.942	-0.185	-0.185	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.831	-0.905	28.069	-9.374	-9.374	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.079	0.046	28.352	-0.189	-0.189	0.000	0.000	0.000	0.000
206	A	208	HIS	0	0.006	0.004	24.970	-0.480	-0.480	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.028	0.024	21.208	0.303	0.303	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.791	-0.869	24.420	-10.799	-10.799	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.108	-0.048	25.372	0.304	0.304	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.012	-0.002	27.353	0.333	0.333	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.008	-0.005	24.645	0.152	0.152	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.794	0.873	22.494	11.653	11.653	0.000	0.000	0.000	0.000
213	A	215	PHE	0	-0.017	-0.011	17.780	0.198	0.198	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.023	-0.013	21.924	-0.050	-0.050	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.775	-0.877	20.951	-12.570	-12.570	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.012	-0.021	16.211	0.392	0.392	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.818	0.901	18.881	12.845	12.845	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.059	-0.040	21.741	0.710	0.710	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.009	-0.001	22.122	-0.352	-0.352	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.013	0.004	25.211	0.418	0.418	0.000	0.000	0.000	0.000
221	A	223	TYR	0	-0.048	-0.046	27.336	-0.242	-0.242	0.000	0.000	0.000	0.000
222	A	224	VAL	0	0.006	0.012	29.619	0.239	0.239	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.866	0.925	32.710	7.944	7.944	0.000	0.000	0.000	0.000
224	A	226	SER	0	0.017	0.014	35.396	0.189	0.189	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.969	-1.002	38.381	-7.307	-7.307	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.819	-0.891	41.580	-6.296	-6.296	0.000	0.000	0.000	0.000
227	A	229	PRO	0	-0.048	-0.045	43.615	-0.051	-0.051	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.125	-0.077	44.627	0.059	0.059	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.803	-0.898	41.783	-6.886	-6.886	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.947	-0.983	41.731	-6.854	-6.854	0.000	0.000	0.000	0.000
231	A	233	HIS	0	0.001	0.000	36.825	-0.247	-0.247	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.027	0.016	37.739	-0.181	-0.181	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.056	-0.036	38.301	-0.195	-0.195	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.792	-0.893	33.724	-8.531	-8.531	0.000	0.000	0.000	0.000
235	A	237	LEU	0	0.019	-0.014	32.744	-0.239	-0.239	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.008	-0.004	33.637	-0.202	-0.202	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.025	-0.003	33.712	-0.125	-0.125	0.000	0.000	0.000	0.000
238	A	240	MET	0	0.006	0.005	28.808	-0.254	-0.254	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.827	-0.898	29.373	-8.672	-8.672	0.000	0.000	0.000	0.000
240	A	242	GLN	0	-0.041	-0.033	30.513	-0.082	-0.082	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.741	-0.869	26.567	-10.299	-10.299	0.000	0.000	0.000	0.000
242	A	244	LEU	0	0.011	-0.003	24.921	-0.441	-0.441	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.836	0.926	26.126	8.729	8.729	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-1.015	-1.005	26.565	-9.853	-9.853	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.032	0.008	21.661	-0.428	-0.428	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.883	0.950	21.446	11.284	11.284	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.951	0.975	18.679	12.824	12.824	0.000	0.000	0.000	0.000
248	A	250	PRO	0	0.011	0.010	14.036	0.351	0.351	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.907	-0.962	16.000	-14.969	-14.969	0.000	0.000	0.000	0.000
250	A	252	GLY	0	-0.017	-0.004	18.136	0.603	0.603	0.000	0.000	0.000	0.000
251	A	253	GLN	0	0.004	0.000	21.099	0.818	0.818	0.000	0.000	0.000	0.000
252	A	254	PRO	0	-0.033	-0.021	22.381	-0.380	-0.380	0.000	0.000	0.000	0.000
253	A	255	TYR	0	0.044	0.023	17.807	-0.092	-0.092	0.000	0.000	0.000	0.000
254	A	256	ARG	1	0.896	0.967	24.345	10.538	10.538	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.018	0.004	26.569	-0.159	-0.159	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.053	-0.019	29.013	0.348	0.348	0.000	0.000	0.000	0.000
257	A	259	PRO	0	0.029	0.010	30.921	-0.153	-0.153	0.000	0.000	0.000	0.000
258	A	260	LEU	0	0.007	0.004	30.866	0.057	0.057	0.000	0.000	0.000	0.000
259	A	261	PRO	0	-0.012	0.005	34.228	0.033	0.033	0.000	0.000	0.000	0.000
260	A	262	MET	0	0.036	0.014	36.122	-0.141	-0.141	0.000	0.000	0.000	0.000
261	A	263	ALA	0	-0.042	-0.015	37.351	0.149	0.149	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.893	-0.952	39.047	-6.482	-6.482	0.000	0.000	0.000	0.000
263	A	265	ALA	0	-0.024	-0.021	42.346	-0.083	-0.083	0.000	0.000	0.000	0.000
264	A	266	LEU	0	0.001	0.027	41.653	0.143	0.143	0.000	0.000	0.000	0.000
265	A	267	TYR	0	-0.029	-0.033	42.670	-0.177	-0.177	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.896	-0.943	44.677	-6.501	-6.501	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.003	0.015	46.780	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.058	-0.047	48.332	0.092	0.092	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.907	-0.938	43.321	-6.612	-6.612	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.898	0.921	41.434	6.952	6.952	0.000	0.000	0.000	0.000
271	A	273	LEU	0	0.036	0.023	39.840	-0.125	-0.125	0.000	0.000	0.000	0.000
272	A	274	PRO	0	-0.073	-0.004	34.819	0.043	0.043	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.007	0.016	35.301	-0.229	-0.229	0.000	0.000	0.000	0.000
274	A	276	THR	0	0.021	-0.003	31.320	-0.066	-0.066	0.000	0.000	0.000	0.000
275	A	277	TYR	0	0.012	0.009	33.745	-0.073	-0.073	0.000	0.000	0.000	0.000
276	A	278	ALA	0	0.020	0.001	28.656	-0.150	-0.150	0.000	0.000	0.000	0.000
277	A	279	ASN	0	-0.006	-0.003	28.144	-0.146	-0.146	0.000	0.000	0.000	0.000
278	A	280	PHE	0	0.023	0.009	25.481	0.165	0.165	0.000	0.000	0.000	0.000
279	A	281	LEU	0	-0.017	-0.018	24.941	-0.359	-0.359	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.031	0.008	23.195	0.303	0.303	0.000	0.000	0.000	0.000
281	A	283	ILE	0	0.024	0.022	23.988	-0.405	-0.405	0.000	0.000	0.000	0.000
282	A	284	ASN	0	-0.030	-0.014	23.106	-0.349	-0.349	0.000	0.000	0.000	0.000
283	A	285	GLY	0	0.019	-0.008	25.577	0.388	0.388	0.000	0.000	0.000	0.000
284	A	286	ALA	0	-0.022	-0.039	27.896	0.430	0.430	0.000	0.000	0.000	0.000
285	A	287	VAL	0	-0.010	-0.003	27.881	-0.410	-0.410	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.015	0.007	29.715	0.385	0.385	0.000	0.000	0.000	0.000
287	A	289	VAL	0	0.040	0.013	30.888	-0.275	-0.275	0.000	0.000	0.000	0.000
288	A	290	PRO	0	-0.027	-0.015	32.582	0.199	0.199	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.066	-0.013	35.548	0.080	0.080	0.000	0.000	0.000	0.000
290	A	292	TYR	0	0.005	-0.042	34.932	-0.071	-0.071	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.871	-0.910	41.598	-6.556	-6.556	0.000	0.000	0.000	0.000
292	A	294	SER	0	0.032	0.024	42.906	0.091	0.091	0.000	0.000	0.000	0.000
293	A	295	HIS	0	-0.016	-0.005	44.121	-0.106	-0.106	0.000	0.000	0.000	0.000
294	A	296	LEU	0	0.047	0.005	40.702	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.891	-0.935	39.496	-7.393	-7.393	0.000	0.000	0.000	0.000
296	A	298	ALA	0	0.052	0.017	40.450	-0.073	-0.073	0.000	0.000	0.000	0.000
297	A	299	VAL	0	-0.032	-0.018	39.380	-0.093	-0.093	0.000	0.000	0.000	0.000
298	A	300	ALA	0	0.035	-0.001	35.653	-0.189	-0.189	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.019	0.014	35.301	-0.281	-0.281	0.000	0.000	0.000	0.000
300	A	302	SER	0	-0.015	-0.002	35.750	-0.162	-0.162	0.000	0.000	0.000	0.000
301	A	303	VAL	0	-0.015	0.008	33.029	-0.159	-0.159	0.000	0.000	0.000	0.000
302	A	304	MET	0	-0.001	-0.003	30.518	-0.370	-0.370	0.000	0.000	0.000	0.000
303	A	305	GLN	0	-0.058	-0.049	31.533	-0.037	-0.037	0.000	0.000	0.000	0.000
304	A	306	GLY	0	-0.034	-0.016	33.121	-0.092	-0.092	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.054	-0.030	28.316	-0.176	-0.176	0.000	0.000	0.000	0.000
306	A	308	PHE	0	0.010	0.018	24.542	-0.468	-0.468	0.000	0.000	0.000	0.000
307	A	309	PRO	0	-0.038	0.000	29.143	0.253	0.253	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.943	-0.991	27.418	-11.037	-11.037	0.000	0.000	0.000	0.000
309	A	311	ARG	1	0.803	0.936	22.921	11.819	11.819	0.000	0.000	0.000	0.000
310	A	312	GLU	-1	-0.890	-0.945	30.555	-8.405	-8.405	0.000	0.000	0.000	0.000
311	A	313	VAL	0	0.010	0.020	32.442	-0.240	-0.240	0.000	0.000	0.000	0.000
312	A	314	ILE	0	-0.041	-0.007	33.791	0.304	0.304	0.000	0.000	0.000	0.000
313	A	315	GLY	0	0.046	0.020	34.955	-0.188	-0.188	0.000	0.000	0.000	0.000
314	A	316	ILE	0	-0.034	-0.015	34.815	0.202	0.202	0.000	0.000	0.000	0.000
315	A	317	ASP	-1	-0.834	-0.915	37.872	-7.203	-7.203	0.000	0.000	0.000	0.000
316	A	318	CYS	0	-0.095	-0.049	35.945	-0.118	-0.118	0.000	0.000	0.000	0.000
317	A	319	ARG	1	0.897	0.945	38.280	6.713	6.713	0.000	0.000	0.000	0.000
318	A	320	PRO	0	-0.010	0.000	40.052	-0.016	-0.016	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.014	-0.013	33.557	0.015	0.015	0.000	0.000	0.000	0.000
320	A	322	VAL	0	0.045	0.016	36.716	-0.082	-0.082	0.000	0.000	0.000	0.000
321	A	323	LYS	1	0.852	0.951	37.940	6.785	6.785	0.000	0.000	0.000	0.000
322	A	324	GLN	0	-0.001	0.012	37.422	0.185	0.185	0.000	0.000	0.000	0.000
323	A	325	HIS	1	0.802	0.884	35.576	7.446	7.446	0.000	0.000	0.000	0.000
324	A	326	GLY	0	0.104	0.025	32.747	-0.221	-0.221	0.000	0.000	0.000	0.000
325	A	327	SER	0	-0.035	-0.023	31.951	0.223	0.223	0.000	0.000	0.000	0.000
326	A	328	LEU	0	0.019	-0.004	30.264	-0.191	-0.191	0.000	0.000	0.000	0.000
327	A	329	HIS	1	0.783	0.844	22.993	11.478	11.478	0.000	0.000	0.000	0.000
328	A	330	CYS	0	0.017	0.029	26.770	-0.345	-0.345	0.000	0.000	0.000	0.000
329	A	331	VAL	0	0.011	0.012	28.287	-0.089	-0.089	0.000	0.000	0.000	0.000
330	A	332	THR	0	-0.106	-0.045	26.841	-0.121	-0.121	0.000	0.000	0.000	0.000
331	A	333	MET	0	0.013	0.009	18.332	-0.100	-0.100	0.000	0.000	0.000	0.000
332	A	334	GLN	0	0.087	0.055	19.148	0.804	0.804	0.000	0.000	0.000	0.000
333	A	335	TYR	0	-0.016	-0.029	18.727	-0.715	-0.715	0.000	0.000	0.000	0.000
334	A	336	PRO	0	0.052	0.026	14.871	0.571	0.571	0.000	0.000	0.000	0.000
335	A	337	GLN	0	-0.002	-0.022	17.783	0.093	0.093	0.000	0.000	0.000	0.000
336	A	338	GLY	0	-0.028	-0.019	17.454	-1.008	-1.008	0.000	0.000	0.000	0.000
337	A	339	PHE	0	-0.007	-0.007	12.685	-0.723	-0.723	0.000	0.000	0.000	0.000
338	A	340	ILE	0	-0.001	0.016	18.466	0.350	0.350	0.000	0.000	0.000	0.000
339	A	341	ARG	1	0.890	0.963	22.245	13.157	13.157	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)