FMO DATABASE

FMODB ID: NNV9Q

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	OptHSide
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	-5640575.348804
FMO2-HF: Nuclear repulsion	5506608.282201
FMO2-HF: Total energy	-133967.066603
FMO2-MP2: Total energy	-134357.394029

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.
-289.039	-292.529	30.3	-15.217	-11.593	-0.172

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 : 0.775 / q_NPA : 0.858

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	0.023	3.822	-2.165	-0.296	-0.032	-0.898	-0.939	0.001
4	A	6	PHE	0	0.047	0.022	6.810	1.079	1.079	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.016	-0.021	10.263	0.434	0.434	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.046	0.037	12.597	0.767	0.767	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.738	-0.841	15.712	-12.650	-12.650	0.000	0.000	0.000	0.000
8	A	10	TRP	0	0.001	-0.003	17.011	0.355	0.355	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.041	-0.012	15.942	0.239	0.239	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.029	0.015	17.294	0.494	0.494	0.000	0.000	0.000	0.000
11	A	13	GLN	0	-0.038	-0.043	18.882	-0.381	-0.381	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.817	-0.883	21.217	-13.224	-13.224	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.052	-0.033	22.885	0.656	0.656	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.036	0.027	23.643	-0.460	-0.460	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.008	0.017	24.073	-0.122	-0.122	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.011	0.004	26.779	0.084	0.084	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.044	-0.025	28.916	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	20	TRP	0	-0.025	-0.037	31.323	0.010	0.010	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.033	0.027	35.029	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	22	HIS	0	-0.059	-0.056	35.745	0.309	0.309	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.835	-0.930	40.272	-6.863	-6.863	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.801	0.905	39.949	7.120	7.120	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.007	-0.007	36.776	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.842	-0.921	38.533	-7.366	-7.366	0.000	0.000	0.000	0.000
25	A	27	TRP	0	-0.031	-0.023	35.373	0.283	0.283	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.002	0.006	41.329	0.151	0.151	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.079	-0.041	43.292	0.209	0.209	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.012	-0.004	43.152	0.060	0.060	0.000	0.000	0.000	0.000
29	A	31	LEU	0	0.011	0.026	41.136	-0.141	-0.141	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.872	-0.938	43.127	-6.663	-6.663	0.000	0.000	0.000	0.000
31	A	33	GLU	-1	-0.873	-0.917	43.679	-6.780	-6.780	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.043	0.017	38.368	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.800	-0.860	39.623	-7.576	-7.576	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.040	-0.033	40.666	-0.137	-0.137	0.000	0.000	0.000	0.000
35	A	37	CYS	0	-0.056	-0.010	38.103	-0.108	-0.108	0.000	0.000	0.000	0.000
36	A	38	PHE	0	0.078	0.031	32.711	-0.174	-0.174	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.028	0.020	36.498	-0.213	-0.213	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.887	0.945	38.466	7.352	7.352	0.000	0.000	0.000	0.000
39	A	41	ILE	0	0.029	0.011	32.369	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.019	-0.012	33.546	-0.248	-0.248	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.034	-0.034	34.103	-0.139	-0.139	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.004	0.004	34.062	-0.073	-0.073	0.000	0.000	0.000	0.000
43	A	45	ILE	0	0.061	0.020	28.797	-0.163	-0.163	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.035	-0.011	30.882	-0.232	-0.232	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.909	0.949	33.074	8.286	8.286	0.000	0.000	0.000	0.000
46	A	48	HIS	1	0.779	0.887	29.573	9.674	9.674	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.850	-0.924	25.183	-12.433	-12.433	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.829	0.909	25.652	12.246	12.246	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.016	0.014	28.179	-0.168	-0.168	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.012	-0.001	24.809	0.199	0.199	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.019	0.009	28.941	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.022	-0.007	27.977	0.062	0.062	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.008	-0.004	31.213	0.140	0.140	0.000	0.000	0.000	0.000
54	A	56	PRO	0	0.048	0.024	34.936	-0.094	-0.094	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.834	-0.926	37.717	-7.302	-7.302	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.873	0.919	35.029	8.565	8.565	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.812	0.885	38.575	7.122	7.122	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.896	0.932	41.654	7.209	7.209	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.054	0.030	36.156	0.063	0.063	0.000	0.000	0.000	0.000
60	A	62	PHE	0	0.001	-0.031	36.333	0.015	0.015	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.046	-0.011	40.580	0.072	0.072	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.007	0.001	41.681	0.135	0.135	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.037	-0.003	36.577	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.033	0.024	39.709	0.112	0.112	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.082	0.028	40.555	-0.198	-0.198	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.939	-0.969	41.093	-7.497	-7.497	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.072	-0.050	36.295	-0.173	-0.173	0.000	0.000	0.000	0.000
68	A	70	HIS	0	0.022	0.003	36.260	-0.250	-0.250	0.000	0.000	0.000	0.000
69	A	71	HIS	0	-0.067	-0.024	35.496	-0.376	-0.376	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.900	0.966	30.542	9.628	9.628	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.007	0.016	31.475	-0.352	-0.352	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.053	-0.030	28.064	0.162	0.162	0.000	0.000	0.000	0.000
73	A	75	CYS	0	-0.032	-0.016	32.077	0.144	0.144	0.000	0.000	0.000	0.000
74	A	76	PHE	0	-0.021	-0.008	28.195	0.013	0.013	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.800	-0.890	31.977	-8.069	-8.069	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.030	-0.022	28.503	-0.103	-0.103	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.058	-0.020	32.077	0.113	0.113	0.000	0.000	0.000	0.000
78	A	80	SER	0	0.043	0.023	31.747	-0.185	-0.185	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.071	-0.048	32.380	0.068	0.068	0.000	0.000	0.000	0.000
80	A	82	ASP	-1	-0.744	-0.870	32.053	-8.378	-8.378	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.066	-0.040	32.125	-0.078	-0.078	0.000	0.000	0.000	0.000
82	A	84	TRP	0	0.055	0.027	28.443	-0.184	-0.184	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.036	-0.026	26.127	-0.292	-0.292	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.810	0.943	20.857	12.119	12.119	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.771	-0.911	22.817	-11.584	-11.584	0.000	0.000	0.000	0.000
86	A	88	HIS	0	-0.001	0.014	23.254	0.072	0.072	0.000	0.000	0.000	0.000
87	A	89	GLY	0	-0.029	-0.001	22.299	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	90	GLY	0	-0.014	-0.007	18.464	-0.291	-0.291	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.032	0.013	13.508	-0.067	-0.067	0.000	0.000	0.000	0.000
90	A	92	SER	0	0.006	-0.001	14.206	-0.693	-0.693	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.029	-0.014	7.875	-0.253	-0.253	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.009	0.004	7.279	0.358	0.358	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.010	-0.011	5.199	-3.604	-3.604	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.798	-0.891	1.758	-161.834	-167.421	30.332	-14.282	-10.463	-0.173
95	A	97	GLY	0	-0.020	-0.003	4.141	5.818	6.046	0.000	-0.037	-0.191	0.000
96	A	98	ARG	1	0.936	0.971	6.678	34.641	34.641	0.000	0.000	0.000	0.000
97	A	99	PRO	0	0.025	0.030	9.394	-1.630	-1.630	0.000	0.000	0.000	0.000
98	A	100	MET	0	-0.072	-0.028	7.262	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.019	0.003	11.704	0.368	0.368	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.001	-0.004	11.812	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.830	-0.938	13.771	-12.819	-12.819	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.006	-0.005	12.693	-0.476	-0.476	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.003	0.016	17.985	0.457	0.457	0.000	0.000	0.000	0.000
104	A	106	PHE	0	0.059	0.035	21.354	-0.076	-0.076	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.043	-0.050	24.198	0.183	0.183	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.045	0.038	27.418	0.287	0.287	0.000	0.000	0.000	0.000
107	A	109	TRP	0	-0.024	-0.025	27.220	0.298	0.298	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.032	0.018	27.843	0.229	0.229	0.000	0.000	0.000	0.000
109	A	111	MET	0	-0.107	-0.070	28.671	0.323	0.323	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.828	0.918	31.141	9.230	9.230	0.000	0.000	0.000	0.000
111	A	113	PHE	0	0.046	0.028	32.943	0.243	0.243	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.054	-0.028	32.719	-0.233	-0.233	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.093	0.039	28.964	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	116	HIS	0	-0.069	-0.031	29.294	-0.193	-0.193	0.000	0.000	0.000	0.000
115	A	117	HIS	0	-0.020	-0.022	30.172	-0.329	-0.329	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.625	-0.828	27.994	-9.767	-9.767	0.000	0.000	0.000	0.000
117	A	119	ASN	0	0.007	0.029	23.874	-0.689	-0.689	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.070	-0.054	24.716	-0.296	-0.296	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.007	0.018	25.707	-0.090	-0.090	0.000	0.000	0.000	0.000
120	A	122	THR	0	0.047	0.036	19.450	0.088	0.088	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.920	0.965	21.052	11.881	11.881	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.868	0.949	22.738	9.822	9.822	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.035	0.011	23.914	0.145	0.145	0.000	0.000	0.000	0.000
124	A	126	HIS	0	-0.058	-0.035	17.669	0.526	0.526	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.023	0.005	22.115	-0.126	-0.126	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.093	-0.044	24.716	0.210	0.210	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.012	-0.001	23.966	0.169	0.169	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.015	0.011	22.684	0.032	0.032	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.034	-0.003	19.020	-0.099	-0.099	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.054	-0.036	19.529	0.367	0.367	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.970	-0.996	19.011	-17.091	-17.091	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.039	0.021	16.350	-0.375	-0.375	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.047	-0.014	14.404	-1.731	-1.731	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.040	-0.012	11.251	1.051	1.051	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.003	0.006	13.664	-0.193	-0.193	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.806	-0.881	10.041	-21.414	-21.414	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.012	-0.011	12.729	0.953	0.953	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.812	0.856	8.784	20.371	20.371	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.009	0.000	15.484	0.551	0.551	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.064	-0.029	17.512	0.542	0.542	0.000	0.000	0.000	0.000
141	A	143	PHE	0	-0.039	-0.025	16.236	0.250	0.250	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.025	-0.011	18.426	-0.180	-0.180	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.032	-0.025	16.052	-0.258	-0.258	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.763	-0.851	19.938	-11.449	-11.449	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.006	-0.010	19.142	-0.205	-0.205	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.020	0.022	20.192	-0.142	-0.142	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.003	-0.017	20.953	0.225	0.225	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.098	-0.045	15.374	-0.492	-0.492	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.724	-0.840	17.377	-12.977	-12.977	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.037	-0.032	13.167	-0.774	-0.774	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.768	-0.888	14.154	-17.471	-17.471	0.000	0.000	0.000	0.000
152	A	154	GLY	0	-0.041	-0.020	11.910	0.130	0.130	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.898	-0.926	10.707	-22.083	-22.083	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.047	-0.012	9.323	-0.824	-0.824	0.000	0.000	0.000	0.000
155	A	157	THR	0	-0.038	-0.032	10.020	0.335	0.335	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.023	0.002	13.201	-0.184	-0.184	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.024	-0.010	15.007	0.318	0.318	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.021	0.005	17.681	0.086	0.086	0.000	0.000	0.000	0.000
159	A	161	THR	0	0.055	-0.003	20.591	0.094	0.094	0.000	0.000	0.000	0.000
160	A	162	ASP	-1	-0.861	-0.937	23.458	-11.178	-11.178	0.000	0.000	0.000	0.000
161	A	163	SER	0	-0.094	-0.054	24.773	0.011	0.011	0.000	0.000	0.000	0.000
162	A	164	CYS	0	-0.025	0.021	24.196	0.036	0.036	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.017	-0.027	18.356	-0.228	-0.228	0.000	0.000	0.000	0.000
164	A	166	PHE	0	-0.094	-0.064	20.990	-0.239	-0.239	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.761	-0.853	25.049	-8.873	-8.873	0.000	0.000	0.000	0.000
166	A	168	PRO	0	-0.054	-0.039	26.848	-0.236	-0.236	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.090	-0.044	28.718	0.072	0.072	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.766	0.861	23.458	10.439	10.439	0.000	0.000	0.000	0.000
169	A	171	ASN	0	0.008	-0.009	20.278	-0.143	-0.143	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.054	0.029	23.137	-0.166	-0.166	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.059	-0.021	24.728	0.138	0.138	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.026	-0.003	18.253	-0.167	-0.167	0.000	0.000	0.000	0.000
173	A	175	SER	0	0.015	-0.002	21.534	0.207	0.207	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.948	0.977	20.983	10.274	10.274	0.000	0.000	0.000	0.000
175	A	177	THR	0	0.036	0.002	17.847	-0.139	-0.139	0.000	0.000	0.000	0.000
176	A	178	ALA	0	0.000	0.014	17.214	-0.646	-0.646	0.000	0.000	0.000	0.000
177	A	179	ILE	0	0.013	0.005	16.232	-0.784	-0.784	0.000	0.000	0.000	0.000
178	A	180	ILE	0	0.046	0.014	15.125	-0.685	-0.685	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.854	-0.926	12.809	-17.381	-17.381	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.021	0.000	11.504	-1.054	-1.054	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.013	0.026	11.428	-1.077	-1.077	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.864	0.931	9.168	16.314	16.314	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.905	-0.905	6.975	-23.601	-23.601	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.017	-0.031	6.823	-1.307	-1.307	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.010	-0.006	9.017	-0.886	-0.886	0.000	0.000	0.000	0.000
186	A	188	GLY	0	-0.029	-0.009	5.326	-1.462	-1.462	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.064	-0.007	5.880	-1.531	-1.531	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.016	-0.015	8.711	0.916	0.916	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.810	0.894	9.529	17.245	17.245	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.017	-0.002	13.176	-0.361	-0.361	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.053	-0.022	15.444	0.518	0.518	0.000	0.000	0.000	0.000
192	A	194	SER	0	0.006	-0.006	18.962	-0.145	-0.145	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.005	0.013	21.455	0.237	0.237	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.885	0.931	25.037	9.802	9.802	0.000	0.000	0.000	0.000
195	A	197	HIS	0	-0.075	-0.031	27.893	0.328	0.328	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.001	-0.008	29.092	-0.302	-0.302	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.017	0.002	30.434	-0.208	-0.208	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.013	-0.009	32.055	0.223	0.223	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.032	0.006	34.779	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	202	GLY	0	0.005	0.007	37.973	0.026	0.026	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.836	-0.907	31.104	-9.291	-9.291	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.826	-0.895	33.110	-7.889	-7.889	0.000	0.000	0.000	0.000
203	A	205	THR	0	-0.145	-0.088	27.940	-0.197	-0.197	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.772	-0.866	28.018	-9.616	-9.616	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.089	0.053	28.303	-0.195	-0.195	0.000	0.000	0.000	0.000
206	A	208	HIS	0	0.015	0.016	25.280	-0.470	-0.470	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.018	0.019	21.118	0.312	0.312	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.790	-0.874	24.121	-10.896	-10.896	0.000	0.000	0.000	0.000
209	A	211	THR	0	-0.085	-0.036	25.338	0.315	0.315	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.001	-0.008	27.323	0.346	0.346	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.004	-0.006	24.749	0.161	0.161	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.792	0.862	22.101	11.881	11.881	0.000	0.000	0.000	0.000
213	A	215	PHE	0	-0.019	-0.017	17.639	0.201	0.201	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.017	-0.012	21.916	-0.058	-0.058	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.792	-0.877	20.801	-12.600	-12.600	0.000	0.000	0.000	0.000
216	A	218	THR	0	-0.034	-0.048	16.021	0.418	0.418	0.000	0.000	0.000	0.000
217	A	219	ARG	1	0.841	0.910	18.739	12.628	12.628	0.000	0.000	0.000	0.000
218	A	220	THR	0	-0.090	-0.073	21.691	0.713	0.713	0.000	0.000	0.000	0.000
219	A	221	ILE	0	0.000	0.005	22.173	-0.383	-0.383	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.011	0.007	25.206	0.418	0.418	0.000	0.000	0.000	0.000
221	A	223	TYR	0	-0.041	-0.051	27.321	-0.265	-0.265	0.000	0.000	0.000	0.000
222	A	224	VAL	0	0.012	0.013	29.602	0.247	0.247	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.805	0.880	32.689	7.886	7.886	0.000	0.000	0.000	0.000
224	A	226	SER	0	0.031	0.006	35.377	0.200	0.200	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.899	-0.961	38.359	-7.462	-7.462	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.810	-0.875	41.562	-6.327	-6.327	0.000	0.000	0.000	0.000
227	A	229	PRO	0	-0.049	-0.045	43.588	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.134	-0.077	44.601	0.074	0.074	0.000	0.000	0.000	0.000
229	A	231	ASP	-1	-0.742	-0.860	41.749	-6.966	-6.966	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.887	-0.937	41.082	-6.936	-6.936	0.000	0.000	0.000	0.000
231	A	233	HIS	0	0.002	-0.003	36.584	-0.265	-0.265	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.077	-0.009	37.708	-0.172	-0.172	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.014	0.002	38.273	-0.100	-0.100	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.822	-0.903	33.829	-8.636	-8.636	0.000	0.000	0.000	0.000
235	A	237	LEU	0	0.031	-0.002	32.514	-0.231	-0.231	0.000	0.000	0.000	0.000
236	A	238	THR	0	-0.024	-0.023	33.613	-0.194	-0.194	0.000	0.000	0.000	0.000
237	A	239	ALA	0	-0.033	-0.009	33.755	-0.120	-0.120	0.000	0.000	0.000	0.000
238	A	240	MET	0	0.018	0.015	28.744	-0.255	-0.255	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.780	-0.841	29.360	-8.763	-8.763	0.000	0.000	0.000	0.000
240	A	242	GLN	0	-0.010	-0.011	30.499	-0.178	-0.178	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.734	-0.868	26.536	-10.341	-10.341	0.000	0.000	0.000	0.000
242	A	244	LEU	0	0.008	-0.003	24.846	-0.432	-0.432	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.773	0.877	26.117	8.640	8.640	0.000	0.000	0.000	0.000
244	A	246	GLU	-1	-0.971	-0.976	26.519	-9.962	-9.962	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.027	0.006	21.494	-0.414	-0.414	0.000	0.000	0.000	0.000
246	A	248	ARG	1	0.831	0.906	21.229	11.329	11.329	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.896	0.944	18.600	12.886	12.886	0.000	0.000	0.000	0.000
248	A	250	PRO	0	-0.003	0.001	13.928	0.382	0.382	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.850	-0.919	15.874	-14.658	-14.658	0.000	0.000	0.000	0.000
250	A	252	GLY	0	-0.025	-0.007	18.028	0.608	0.608	0.000	0.000	0.000	0.000
251	A	253	GLN	0	-0.009	-0.012	20.968	0.776	0.776	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.018	0.023	22.266	-0.410	-0.410	0.000	0.000	0.000	0.000
253	A	255	TYR	0	0.004	0.000	17.516	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	256	ARG	1	0.902	0.972	24.250	10.537	10.537	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.013	0.004	26.245	-0.182	-0.182	0.000	0.000	0.000	0.000
256	A	258	VAL	0	-0.033	-0.020	28.899	0.355	0.355	0.000	0.000	0.000	0.000
257	A	259	PRO	0	0.025	0.013	30.914	-0.163	-0.163	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.018	-0.003	31.006	0.071	0.071	0.000	0.000	0.000	0.000
259	A	261	PRO	0	0.000	0.004	34.215	0.034	0.034	0.000	0.000	0.000	0.000
260	A	262	MET	0	0.030	0.014	36.096	-0.153	-0.153	0.000	0.000	0.000	0.000
261	A	263	ALA	0	-0.040	-0.012	37.296	0.161	0.161	0.000	0.000	0.000	0.000
262	A	264	GLU	-1	-0.865	-0.904	39.021	-6.545	-6.545	0.000	0.000	0.000	0.000
263	A	265	ALA	0	-0.030	-0.017	42.317	-0.080	-0.080	0.000	0.000	0.000	0.000
264	A	266	LEU	0	0.007	0.019	41.819	0.149	0.149	0.000	0.000	0.000	0.000
265	A	267	TYR	0	-0.028	-0.018	42.634	-0.175	-0.175	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.875	-0.945	44.578	-6.548	-6.548	0.000	0.000	0.000	0.000
267	A	269	GLY	0	-0.005	0.012	46.737	-0.022	-0.022	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.060	-0.047	48.297	0.095	0.095	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.914	-0.943	43.271	-6.692	-6.692	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.816	0.865	41.196	6.998	6.998	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.004	0.000	39.846	-0.141	-0.141	0.000	0.000	0.000	0.000
272	A	274	PRO	0	-0.068	-0.003	34.770	0.044	0.044	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.005	0.011	35.265	-0.237	-0.237	0.000	0.000	0.000	0.000
274	A	276	THR	0	0.000	-0.016	31.229	-0.074	-0.074	0.000	0.000	0.000	0.000
275	A	277	TYR	0	0.020	-0.005	33.722	-0.083	-0.083	0.000	0.000	0.000	0.000
276	A	278	ALA	0	0.020	-0.004	28.614	-0.153	-0.153	0.000	0.000	0.000	0.000
277	A	279	ASN	0	-0.054	-0.030	28.050	-0.183	-0.183	0.000	0.000	0.000	0.000
278	A	280	PHE	0	0.008	-0.001	25.800	0.147	0.147	0.000	0.000	0.000	0.000
279	A	281	LEU	0	-0.017	-0.018	25.028	-0.349	-0.349	0.000	0.000	0.000	0.000
280	A	282	ILE	0	-0.034	-0.003	22.543	0.314	0.314	0.000	0.000	0.000	0.000
281	A	283	ILE	0	0.025	0.031	23.949	-0.436	-0.436	0.000	0.000	0.000	0.000
282	A	284	ASN	0	-0.078	-0.059	23.344	-0.295	-0.295	0.000	0.000	0.000	0.000
283	A	285	GLY	0	0.006	-0.005	25.586	0.388	0.388	0.000	0.000	0.000	0.000
284	A	286	ALA	0	-0.020	-0.031	27.864	0.438	0.438	0.000	0.000	0.000	0.000
285	A	287	VAL	0	-0.008	-0.008	27.864	-0.426	-0.426	0.000	0.000	0.000	0.000
286	A	288	LEU	0	-0.016	0.007	29.657	0.394	0.394	0.000	0.000	0.000	0.000
287	A	289	VAL	0	0.042	0.015	30.811	-0.283	-0.283	0.000	0.000	0.000	0.000
288	A	290	PRO	0	-0.029	-0.011	32.525	0.187	0.187	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.039	-0.013	35.526	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	292	TYR	0	-0.013	-0.036	35.417	-0.075	-0.075	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.871	-0.923	41.572	-6.605	-6.605	0.000	0.000	0.000	0.000
292	A	294	SER	0	0.028	-0.013	42.892	0.096	0.096	0.000	0.000	0.000	0.000
293	A	295	HIS	0	-0.040	-0.017	44.103	-0.104	-0.104	0.000	0.000	0.000	0.000
294	A	296	LEU	0	0.065	0.017	40.650	-0.060	-0.060	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.899	-0.932	39.493	-7.464	-7.464	0.000	0.000	0.000	0.000
296	A	298	ALA	0	0.042	0.010	40.343	-0.064	-0.064	0.000	0.000	0.000	0.000
297	A	299	VAL	0	-0.024	-0.012	39.347	-0.088	-0.088	0.000	0.000	0.000	0.000
298	A	300	ALA	0	0.030	0.004	35.695	-0.181	-0.181	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.019	0.017	35.179	-0.273	-0.273	0.000	0.000	0.000	0.000
300	A	302	SER	0	-0.019	-0.012	35.647	-0.157	-0.157	0.000	0.000	0.000	0.000
301	A	303	VAL	0	-0.004	0.001	33.080	-0.160	-0.160	0.000	0.000	0.000	0.000
302	A	304	MET	0	0.004	0.007	30.059	-0.366	-0.366	0.000	0.000	0.000	0.000
303	A	305	GLN	0	-0.059	-0.047	31.415	-0.097	-0.097	0.000	0.000	0.000	0.000
304	A	306	GLY	0	-0.039	-0.020	33.031	-0.080	-0.080	0.000	0.000	0.000	0.000
305	A	307	LEU	0	-0.062	-0.036	28.207	-0.165	-0.165	0.000	0.000	0.000	0.000
306	A	308	PHE	0	0.014	0.022	24.297	-0.457	-0.457	0.000	0.000	0.000	0.000
307	A	309	PRO	0	-0.042	0.002	28.990	0.242	0.242	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.916	-0.984	26.479	-11.111	-11.111	0.000	0.000	0.000	0.000
309	A	311	ARG	1	0.803	0.926	22.571	11.967	11.967	0.000	0.000	0.000	0.000
310	A	312	GLU	-1	-0.856	-0.910	30.519	-8.487	-8.487	0.000	0.000	0.000	0.000
311	A	313	VAL	0	0.007	0.010	32.188	-0.238	-0.238	0.000	0.000	0.000	0.000
312	A	314	ILE	0	-0.041	-0.010	33.814	0.301	0.301	0.000	0.000	0.000	0.000
313	A	315	GLY	0	0.053	0.026	34.892	-0.193	-0.193	0.000	0.000	0.000	0.000
314	A	316	ILE	0	-0.036	-0.018	34.585	0.202	0.202	0.000	0.000	0.000	0.000
315	A	317	ASP	-1	-0.799	-0.873	37.850	-7.257	-7.257	0.000	0.000	0.000	0.000
316	A	318	CYS	0	-0.081	-0.044	36.008	-0.123	-0.123	0.000	0.000	0.000	0.000
317	A	319	ARG	1	0.855	0.906	38.252	6.770	6.770	0.000	0.000	0.000	0.000
318	A	320	PRO	0	-0.009	-0.006	40.268	-0.028	-0.028	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.043	-0.019	33.612	0.006	0.006	0.000	0.000	0.000	0.000
320	A	322	VAL	0	0.034	0.009	36.065	-0.088	-0.088	0.000	0.000	0.000	0.000
321	A	323	LYS	1	0.859	0.932	37.902	6.844	6.844	0.000	0.000	0.000	0.000
322	A	324	GLN	0	-0.023	-0.003	37.489	0.264	0.264	0.000	0.000	0.000	0.000
323	A	325	HIS	1	0.810	0.887	35.588	7.512	7.512	0.000	0.000	0.000	0.000
324	A	326	GLY	0	0.128	0.052	32.722	-0.226	-0.226	0.000	0.000	0.000	0.000
325	A	327	SER	0	-0.016	-0.003	31.917	0.269	0.269	0.000	0.000	0.000	0.000
326	A	328	LEU	0	0.030	-0.005	30.500	-0.194	-0.194	0.000	0.000	0.000	0.000
327	A	329	HIS	1	0.812	0.876	22.845	11.668	11.668	0.000	0.000	0.000	0.000
328	A	330	CYS	0	0.020	0.026	26.737	-0.330	-0.330	0.000	0.000	0.000	0.000
329	A	331	VAL	0	-0.008	0.005	28.247	-0.094	-0.094	0.000	0.000	0.000	0.000
330	A	332	THR	0	-0.094	-0.042	26.696	-0.124	-0.124	0.000	0.000	0.000	0.000
331	A	333	MET	0	0.013	0.000	18.433	-0.070	-0.070	0.000	0.000	0.000	0.000
332	A	334	GLN	0	0.060	0.049	18.866	0.558	0.558	0.000	0.000	0.000	0.000
333	A	335	TYR	0	0.008	-0.010	18.647	-0.770	-0.770	0.000	0.000	0.000	0.000
334	A	336	PRO	0	0.060	0.026	14.918	0.578	0.578	0.000	0.000	0.000	0.000
335	A	337	GLN	0	-0.016	-0.019	17.837	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	338	GLY	0	-0.029	-0.016	17.492	-1.002	-1.002	0.000	0.000	0.000	0.000
337	A	339	PHE	0	-0.015	-0.011	12.746	-0.772	-0.772	0.000	0.000	0.000	0.000
338	A	340	ILE	0	-0.005	0.011	18.589	0.340	0.340	0.000	0.000	0.000	0.000
339	A	341	ARG	1	0.917	0.986	22.368	13.449	13.449	0.000	0.000	0.000	0.000

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