FMO DATABASE

FMODB ID: 72KZK

Calculation Name: 5HV6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HV6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4526430.454993
FMO2-HF: Nuclear repulsion	4404730.562227
FMO2-HF: Total energy	-121699.892766
FMO2-MP2: Total energy	-122054.74547

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-45.685	-40.144	2.824	-3.891	-4.473	-0.022

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.955 / q_NPA : 0.977

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	4	TYR	0	0.046	0.019	3.595	-0.210	1.597	-0.015	-0.871	-0.920	0.005
4	A	5	VAL	0	0.007	-0.002	6.517	3.403	3.403	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.008	0.012	6.406	-1.772	-1.772	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.958	0.994	9.990	18.468	18.468	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.012	-0.004	13.200	-0.474	-0.474	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.089	0.025	15.420	-0.760	-0.760	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.863	-0.916	10.660	-21.806	-21.806	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.036	0.004	9.432	-0.737	-0.737	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.881	0.920	11.058	20.752	20.752	0.000	0.000	0.000	0.000
12	A	13	PRO	0	-0.050	0.028	11.258	-1.095	-1.095	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.022	0.000	11.472	-0.354	-0.354	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.067	-0.017	8.960	-1.487	-1.487	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.846	-0.926	9.529	-15.938	-15.938	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.043	-0.029	8.410	-0.083	-0.083	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.060	-0.043	2.824	-1.316	-0.778	0.130	-0.202	-0.467	0.001
18	A	19	VAL	0	0.004	-0.023	6.904	-0.545	-0.545	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.009	0.021	9.709	0.779	0.779	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.062	0.020	12.672	0.014	0.014	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.752	0.868	15.974	12.126	12.126	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.076	0.021	13.774	0.262	0.262	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.013	0.013	12.787	-0.559	-0.559	0.000	0.000	0.000	0.000
24	A	25	ASN	0	-0.013	-0.026	14.801	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.017	0.009	17.236	0.456	0.456	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.026	0.034	15.596	0.192	0.192	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.032	-0.007	16.629	0.211	0.211	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.054	-0.038	18.855	0.634	0.634	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.079	-0.053	18.680	0.302	0.302	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.019	-0.023	17.053	0.180	0.180	0.000	0.000	0.000	0.000
31	A	32	ILE	0	-0.079	-0.026	21.110	0.348	0.348	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.968	-0.989	21.784	-12.293	-12.293	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.088	0.064	26.009	0.068	0.068	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.154	-0.111	24.998	0.508	0.508	0.000	0.000	0.000	0.000
35	A	36	HIS	0	0.054	0.077	25.344	-0.622	-0.622	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.015	-0.023	20.574	0.227	0.227	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.024	0.005	22.850	-0.127	-0.127	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.040	0.022	20.887	-0.491	-0.491	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.030	-0.001	18.563	0.358	0.358	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.019	-0.008	12.541	-0.596	-0.596	0.000	0.000	0.000	0.000
41	A	42	CYS	0	-0.011	-0.003	10.944	1.310	1.310	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.003	0.013	10.047	-1.834	-1.834	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.023	0.001	4.268	0.328	0.422	-0.001	-0.009	-0.083	0.000
44	A	45	THR	0	0.012	-0.009	6.485	-0.747	-0.747	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.855	-0.913	2.395	-57.460	-54.414	2.711	-2.808	-2.949	-0.028
46	A	47	ALA	0	0.035	0.016	5.521	0.032	0.032	0.000	0.000	0.000	0.000
47	A	48	TYR	0	0.008	0.026	8.693	1.393	1.393	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.841	0.879	4.495	33.965	34.021	-0.001	-0.001	-0.054	0.000
49	A	50	ARG	1	0.868	1.005	7.538	30.482	30.482	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.057	-0.036	9.660	1.231	1.231	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.044	-0.008	12.765	1.369	1.369	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.086	-0.043	10.703	0.784	0.784	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.933	-1.035	8.930	-29.955	-29.955	0.000	0.000	0.000	0.000
54	A	55	ASN	0	0.078	0.027	13.728	0.890	0.890	0.000	0.000	0.000	0.000
55	A	56	ASN	0	0.011	0.008	17.189	-0.125	-0.125	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.908	-0.936	20.614	-11.529	-11.529	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.022	-0.011	16.080	0.610	0.610	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.031	-0.004	17.303	0.559	0.559	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.015	0.018	19.951	0.102	0.102	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.017	-0.008	23.179	0.629	0.629	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.001	-0.008	17.765	0.476	0.476	0.000	0.000	0.000	0.000
62	A	63	GLN	0	0.001	-0.008	22.212	0.122	0.122	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.913	0.964	24.065	10.461	10.461	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.008	0.011	24.309	0.501	0.501	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.017	-0.001	24.385	0.173	0.173	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.077	-0.008	26.416	0.194	0.194	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.027	-0.002	26.912	0.247	0.247	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.910	0.932	30.673	8.207	8.207	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.080	0.036	31.925	-0.225	-0.225	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.008	-0.011	33.528	0.142	0.142	0.000	0.000	0.000	0.000
71	A	72	ASH	0	0.004	-0.004	33.975	0.222	0.222	0.000	0.000	0.000	0.000
72	A	73	MET	0	0.065	0.009	35.177	-0.185	-0.185	0.000	0.000	0.000	0.000
73	A	74	ASH	0	0.009	0.030	35.489	-0.111	-0.111	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.033	0.019	34.123	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.056	0.004	29.953	-0.167	-0.167	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.955	0.978	30.418	7.703	7.703	0.000	0.000	0.000	0.000
77	A	78	GLH	0	0.055	0.046	31.585	-0.128	-0.128	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.044	0.009	27.584	-0.214	-0.214	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.034	-0.013	26.865	-0.298	-0.298	0.000	0.000	0.000	0.000
80	A	81	GLH	0	-0.028	-0.021	26.826	-0.236	-0.236	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.017	-0.003	27.162	-0.121	-0.121	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.007	0.003	21.805	-0.264	-0.264	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.882	0.919	23.047	10.673	10.673	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.000	0.003	23.950	-0.170	-0.170	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.010	0.000	21.542	-0.185	-0.185	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.047	-0.005	18.288	-0.452	-0.452	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.025	-0.016	20.332	-0.186	-0.186	0.000	0.000	0.000	0.000
88	A	89	HIS	0	-0.043	-0.006	22.904	-0.312	-0.312	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.031	-0.027	17.820	-0.076	-0.076	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.025	-0.001	18.280	-0.319	-0.319	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.041	0.003	13.806	-0.823	-0.823	0.000	0.000	0.000	0.000
92	A	93	PRO	0	-0.042	-0.008	11.793	0.141	0.141	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.106	0.043	13.740	0.237	0.237	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.805	-0.879	9.040	-26.964	-26.964	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.004	0.007	8.729	-0.992	-0.992	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.046	0.012	10.349	0.559	0.559	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.050	-0.039	11.896	1.427	1.427	0.000	0.000	0.000	0.000
98	A	99	TYR	0	-0.014	-0.023	6.361	-1.397	-1.397	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.028	0.002	10.679	0.483	0.483	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.742	-0.825	13.514	-16.495	-16.495	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.036	-0.018	12.139	0.740	0.740	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.022	-0.008	11.363	0.654	0.654	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.019	-0.005	14.253	0.963	0.963	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.058	-0.023	17.248	1.210	1.210	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.887	-0.934	16.866	-16.542	-16.542	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.105	-0.042	19.067	0.599	0.599	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.053	0.013	21.501	0.443	0.443	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.024	0.018	21.267	0.587	0.587	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.130	-0.099	17.801	-0.129	-0.129	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.916	-0.946	23.841	-10.345	-10.345	0.000	0.000	0.000	0.000
111	A	112	MET	0	-0.026	-0.009	25.377	0.474	0.474	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.008	0.002	25.562	-0.327	-0.327	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.014	-0.010	21.070	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.025	-0.001	22.680	0.441	0.441	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.032	-0.026	18.351	-0.609	-0.609	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.831	0.888	19.088	11.695	11.695	0.000	0.000	0.000	0.000
117	A	118	SER	0	0.012	-0.003	17.187	-0.944	-0.944	0.000	0.000	0.000	0.000
118	A	119	SER	0	0.007	-0.012	13.871	0.812	0.812	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.020	0.000	14.261	-0.808	-0.808	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.048	0.017	12.022	0.094	0.094	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.008	0.018	14.463	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.749	-0.865	17.262	-11.778	-11.778	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.878	-0.949	18.499	-11.021	-11.021	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.022	-0.004	21.727	0.430	0.430	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.067	-0.036	21.630	0.467	0.467	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.021	-0.008	24.779	0.277	0.277	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.005	0.018	21.253	0.038	0.038	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.046	-0.040	23.148	0.016	0.016	0.000	0.000	0.000	0.000
129	A	130	PHE	0	-0.029	-0.012	26.637	0.040	0.040	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.026	-0.005	22.226	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.018	-0.006	22.789	0.055	0.055	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.041	-0.037	16.408	-0.048	-0.048	0.000	0.000	0.000	0.000
133	A	134	HIS	0	0.117	0.042	19.974	-0.271	-0.271	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.878	-0.860	21.366	-11.438	-11.438	0.000	0.000	0.000	0.000
135	A	136	THR	0	0.011	0.015	21.611	-0.483	-0.483	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.016	-0.033	21.999	0.436	0.436	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.016	-0.003	24.294	-0.298	-0.298	0.000	0.000	0.000	0.000
138	A	139	ASN	0	-0.043	-0.053	26.822	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	140	ILE	0	0.006	0.018	23.422	0.205	0.205	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.034	0.016	25.048	-0.381	-0.381	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.041	0.011	24.918	0.055	0.055	0.000	0.000	0.000	0.000
142	A	143	LYS	1	0.854	0.897	16.448	17.188	17.188	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.906	-0.956	21.649	-13.126	-13.126	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.001	0.006	23.308	-0.093	-0.093	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.006	-0.010	18.250	0.075	0.075	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.007	-0.009	16.930	-0.723	-0.723	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.000	0.013	19.487	0.070	0.070	0.000	0.000	0.000	0.000
148	A	149	HIS	0	0.029	-0.005	21.461	0.220	0.220	0.000	0.000	0.000	0.000
149	A	150	ILE	0	0.011	0.028	14.898	0.022	0.022	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.036	0.006	17.486	-0.433	-0.433	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.053	-0.020	18.868	0.329	0.329	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.052	-0.014	17.616	0.385	0.385	0.000	0.000	0.000	0.000
153	A	154	TRP	0	0.032	-0.001	11.710	0.266	0.266	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.039	0.034	17.537	0.256	0.256	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.041	-0.042	21.021	0.670	0.670	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.030	0.009	16.252	0.573	0.573	0.000	0.000	0.000	0.000
157	A	158	PHE	0	0.024	0.001	18.129	0.360	0.360	0.000	0.000	0.000	0.000
158	A	159	THR	0	0.049	0.025	23.357	0.495	0.495	0.000	0.000	0.000	0.000
159	A	160	GLH	0	0.018	-0.011	26.612	0.079	0.079	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.997	1.003	28.866	8.684	8.684	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.063	0.044	23.587	0.060	0.060	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.046	-0.023	24.690	-0.153	-0.153	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.027	-0.027	26.273	0.096	0.096	0.000	0.000	0.000	0.000
164	A	165	TYR	0	0.040	0.013	24.374	-0.092	-0.092	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.863	0.911	20.716	12.121	12.121	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.034	-0.005	25.140	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.079	-0.040	27.772	0.233	0.233	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.004	-0.004	26.462	0.376	0.376	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.040	-0.008	26.237	-0.276	-0.276	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.054	0.042	20.439	-0.259	-0.259	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.825	-0.913	19.647	-13.338	-13.338	0.000	0.000	0.000	0.000
172	A	173	HIS	0	0.063	0.024	19.066	-0.785	-0.785	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.870	0.942	17.392	12.475	12.475	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.884	0.940	14.570	13.205	13.205	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.070	-0.017	14.336	-0.330	-0.330	0.000	0.000	0.000	0.000
176	A	177	GLN	0	0.013	-0.004	8.882	-2.317	-2.317	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.025	-0.020	12.188	0.829	0.829	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.021	0.027	10.096	-1.044	-1.044	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.039	-0.018	11.699	1.199	1.199	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.044	0.017	13.242	-0.935	-0.935	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.050	-0.021	15.509	0.625	0.625	0.000	0.000	0.000	0.000
182	A	183	GLN	0	0.005	0.000	17.721	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	184	GLN	0	0.051	0.026	20.560	0.067	0.067	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.093	-0.017	23.448	0.180	0.180	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.068	0.034	26.381	0.101	0.101	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.007	-0.017	29.327	0.094	0.094	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.053	-0.036	31.825	0.091	0.091	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.899	-0.948	34.338	-7.685	-7.685	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.068	-0.048	36.207	0.241	0.241	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.011	-0.028	32.960	-0.392	-0.392	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.023	-0.004	32.707	0.308	0.308	0.000	0.000	0.000	0.000
192	A	193	ILE	0	0.045	0.039	31.209	-0.311	-0.311	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.003	0.004	31.846	0.236	0.236	0.000	0.000	0.000	0.000
194	A	195	PHE	0	0.075	0.059	31.827	-0.262	-0.262	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.078	-0.063	31.825	0.166	0.166	0.000	0.000	0.000	0.000
196	A	197	ALA	0	-0.019	-0.035	34.353	0.100	0.100	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.795	-0.884	36.225	-6.956	-6.956	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.001	-0.004	35.824	-0.053	-0.053	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.033	-0.013	37.167	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.032	-0.015	40.019	0.007	0.007	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.055	-0.014	36.540	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.011	0.001	37.620	-0.163	-0.163	0.000	0.000	0.000	0.000
203	A	204	ARG	1	1.034	0.991	33.711	7.967	7.967	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.870	0.931	38.337	6.503	6.503	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.063	-0.050	40.704	0.084	0.084	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.039	0.007	35.375	-0.082	-0.082	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.037	0.028	37.473	0.134	0.134	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.020	-0.023	36.281	-0.200	-0.200	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.828	-0.889	36.357	-7.297	-7.297	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.034	-0.045	36.626	-0.188	-0.188	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.019	-0.020	37.470	0.255	0.255	0.000	0.000	0.000	0.000
212	A	213	PHE	0	0.020	0.003	38.079	-0.071	-0.071	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.021	0.018	36.662	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.019	-0.005	30.783	-0.132	-0.132	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.090	0.030	30.824	0.177	0.177	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.849	-0.922	27.224	-9.957	-9.957	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.017	-0.007	30.557	0.108	0.108	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.007	0.005	33.879	0.212	0.212	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.060	0.032	28.844	0.148	0.148	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.061	-0.030	30.894	0.022	0.022	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.036	-0.015	33.017	0.136	0.136	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.055	-0.027	35.471	0.193	0.193	0.000	0.000	0.000	0.000
223	A	224	VAL	0	-0.045	-0.019	38.075	0.185	0.185	0.000	0.000	0.000	0.000
224	A	225	SER	0	-0.025	-0.007	39.901	0.019	0.019	0.000	0.000	0.000	0.000
225	A	226	ALA	0	0.018	-0.007	39.346	-0.100	-0.100	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.738	-0.812	41.397	-6.541	-6.541	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.024	-0.002	40.784	-0.110	-0.110	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.048	-0.044	40.544	0.155	0.155	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.016	0.000	41.474	-0.131	-0.131	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.019	-0.023	40.435	0.130	0.130	0.000	0.000	0.000	0.000
231	A	232	ARG	1	0.893	0.924	41.568	6.176	6.176	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.826	-0.900	42.499	-6.323	-6.323	0.000	0.000	0.000	0.000
233	A	234	ASN	0	-0.016	-0.011	41.021	0.033	0.033	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.056	0.059	43.762	0.077	0.077	0.000	0.000	0.000	0.000
235	A	236	ILE	0	0.033	0.011	44.635	-0.096	-0.096	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.008	-0.001	45.944	0.085	0.085	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.021	-0.019	46.669	0.080	0.080	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.798	0.871	45.863	5.974	5.974	0.000	0.000	0.000	0.000
239	A	240	ILE	0	0.058	0.040	45.777	0.148	0.148	0.000	0.000	0.000	0.000
240	A	241	ILE	0	-0.030	-0.007	45.804	-0.145	-0.145	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.030	0.027	44.859	0.124	0.124	0.000	0.000	0.000	0.000
242	A	243	THR	0	-0.027	-0.027	46.953	0.036	0.036	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.802	0.902	43.072	6.533	6.533	0.000	0.000	0.000	0.000
244	A	245	LYS	1	0.979	0.970	45.471	5.968	5.968	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.013	-0.007	42.424	0.037	0.037	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.039	0.027	39.511	-0.029	-0.029	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.013	0.013	34.958	0.069	0.069	0.000	0.000	0.000	0.000
248	A	249	TYR	0	0.016	0.006	35.575	-0.095	-0.095	0.000	0.000	0.000	0.000
249	A	250	SER	0	0.050	0.021	31.814	0.091	0.091	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.054	-0.004	34.021	0.055	0.055	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.872	0.932	33.906	8.376	8.376	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.839	-0.919	33.942	-8.238	-8.238	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.048	0.025	32.283	-0.250	-0.250	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.001	0.009	31.620	0.247	0.247	0.000	0.000	0.000	0.000
255	A	256	THR	0	-0.029	-0.037	32.055	-0.064	-0.064	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.800	-0.854	34.635	-7.405	-7.405	0.000	0.000	0.000	0.000
257	A	258	THR	0	0.026	-0.011	38.205	-0.086	-0.086	0.000	0.000	0.000	0.000
258	A	259	ARG	1	0.813	0.891	39.701	7.617	7.617	0.000	0.000	0.000	0.000
259	A	260	ILE	0	-0.017	-0.016	43.076	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	261	LEU	0	0.004	0.008	42.684	0.043	0.043	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.802	-0.879	46.619	-5.852	-5.852	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.935	0.906	49.132	5.617	5.617	0.000	0.000	0.000	0.000
263	A	264	SER	0	-0.088	-0.052	50.838	0.050	0.050	0.000	0.000	0.000	0.000
264	A	265	GLN	0	0.061	-0.007	44.764	0.013	0.013	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.040	0.053	47.285	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	267	THR	0	0.013	0.013	47.809	-0.078	-0.078	0.000	0.000	0.000	0.000
267	A	268	LYS	1	0.904	0.958	44.543	6.699	6.699	0.000	0.000	0.000	0.000
268	A	269	GLN	0	-0.045	-0.035	45.426	0.031	0.031	0.000	0.000	0.000	0.000
269	A	270	THR	0	-0.034	-0.023	39.936	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.001	0.019	37.474	-0.074	-0.074	0.000	0.000	0.000	0.000
271	A	272	THR	0	0.023	-0.006	41.981	0.187	0.187	0.000	0.000	0.000	0.000
272	A	273	ASP	-1	-0.740	-0.845	43.304	-6.386	-6.386	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.006	-0.008	43.613	-0.143	-0.143	0.000	0.000	0.000	0.000
274	A	275	GLN	0	0.125	0.069	39.678	0.010	0.010	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.071	-0.004	39.158	-0.197	-0.197	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.020	-0.001	39.446	-0.158	-0.158	0.000	0.000	0.000	0.000
277	A	278	GLN	0	-0.028	-0.008	36.507	-0.013	-0.013	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.019	0.002	33.114	-0.162	-0.162	0.000	0.000	0.000	0.000
279	A	280	ALA	0	0.019	0.008	34.818	-0.182	-0.182	0.000	0.000	0.000	0.000
280	A	281	LYS	1	0.917	0.952	35.604	7.190	7.190	0.000	0.000	0.000	0.000
281	A	282	LEU	0	0.006	0.022	29.835	-0.169	-0.169	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.047	0.020	31.079	-0.282	-0.282	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.797	0.858	31.554	7.818	7.818	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.867	0.948	29.922	9.313	9.313	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.016	-0.005	25.898	-0.190	-0.190	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-0.782	-0.852	27.499	-8.562	-8.562	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.035	-0.015	29.416	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	289	TYR	0	-0.002	0.017	19.925	-0.040	-0.040	0.000	0.000	0.000	0.000
289	A	290	PHE	0	0.030	0.015	21.231	-0.114	-0.114	0.000	0.000	0.000	0.000
290	A	291	GLY	0	-0.009	0.017	25.542	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.795	0.872	27.543	9.695	9.695	0.000	0.000	0.000	0.000
292	A	293	PRO	0	0.015	0.009	28.431	-0.171	-0.171	0.000	0.000	0.000	0.000
293	A	294	GLN	0	-0.005	0.000	24.216	-0.119	-0.119	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.844	-0.916	27.525	-9.240	-9.240	0.000	0.000	0.000	0.000
295	A	296	ILE	0	-0.039	-0.023	27.220	-0.304	-0.304	0.000	0.000	0.000	0.000
296	A	297	GLU	-1	-0.781	-0.858	26.281	-10.083	-10.083	0.000	0.000	0.000	0.000
297	A	298	TRP	0	-0.053	-0.028	27.754	-0.229	-0.229	0.000	0.000	0.000	0.000
298	A	299	CYS	0	-0.034	-0.023	28.959	0.057	0.057	0.000	0.000	0.000	0.000
299	A	300	LEU	0	-0.011	-0.008	31.684	-0.081	-0.081	0.000	0.000	0.000	0.000
300	A	301	ALA	0	0.068	0.033	32.047	0.152	0.152	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.916	-0.944	33.894	-8.960	-8.960	0.000	0.000	0.000	0.000
302	A	303	GLY	0	0.023	0.021	36.602	0.139	0.139	0.000	0.000	0.000	0.000
303	A	304	ALA	0	-0.090	-0.047	31.971	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	305	PHE	0	-0.045	-0.031	31.955	0.036	0.036	0.000	0.000	0.000	0.000
305	A	306	TYR	0	0.003	0.002	26.609	-0.328	-0.328	0.000	0.000	0.000	0.000
306	A	307	ILE	0	-0.005	-0.014	24.135	0.279	0.279	0.000	0.000	0.000	0.000
307	A	308	VAL	0	-0.036	-0.011	24.143	-0.473	-0.473	0.000	0.000	0.000	0.000
308	A	309	GLN	0	0.043	0.008	22.093	-0.819	-0.819	0.000	0.000	0.000	0.000
309	A	310	SER	0	0.009	0.005	22.406	0.469	0.469	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.861	0.912	22.341	9.886	9.886	0.000	0.000	0.000	0.000
311	A	312	PRO	0	-0.022	0.016	22.934	0.162	0.162	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.010	-0.017	26.143	0.050	0.050	0.000	0.000	0.000	0.000
313	A	314	THR	0	0.037	0.031	28.030	-0.083	-0.083	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)