FMO DATABASE

FMODB ID: LZG49

Calculation Name: 3K3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K3P

Chain ID: A

ChEMBL ID:

UniProt ID: P95803

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	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	327
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4917594.84977
FMO2-HF: Nuclear repulsion	4789192.275702
FMO2-HF: Total energy	-128402.574069
FMO2-MP2: Total energy	-128772.36427

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.
-281.111	-278.158	10.864	-7.072	-6.743	-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 : 0.916 / q_NPA : 0.949

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	THR	0	-0.008	-0.025	3.889	-0.913	0.819	-0.014	-0.888	-0.830	0.002
4	A	6	LEU	0	-0.008	0.007	6.381	1.607	1.607	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.017	0.003	8.607	1.086	1.086	0.000	0.000	0.000	0.000
6	A	8	LEU	0	-0.003	0.011	12.005	0.832	0.832	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.011	-0.011	13.849	0.690	0.690	0.000	0.000	0.000	0.000
8	A	10	TYR	0	0.015	-0.012	17.497	0.360	0.360	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.019	0.009	20.175	0.194	0.194	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.021	0.000	23.906	0.032	0.032	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.831	0.884	26.108	9.438	9.438	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.011	0.017	28.689	0.343	0.343	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.017	-0.021	31.115	0.027	0.027	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.764	-0.871	28.732	-9.023	-9.023	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.831	0.939	26.489	8.791	8.791	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.816	-0.927	25.768	-9.861	-9.861	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.023	-0.013	26.209	-0.120	-0.120	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.019	-0.021	21.964	-0.311	-0.311	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.027	0.007	21.577	-0.544	-0.544	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.006	0.003	21.134	-0.417	-0.417	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.013	-0.023	20.655	-0.273	-0.273	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.032	0.019	17.352	-0.640	-0.640	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.817	-0.911	16.518	-13.206	-13.206	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.029	-0.013	17.440	-0.608	-0.608	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.016	0.010	13.284	-0.565	-0.565	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.039	-0.007	12.394	-1.142	-1.142	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.752	0.853	12.715	12.630	12.630	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.011	0.012	14.215	0.153	0.153	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.032	-0.007	7.899	-0.234	-0.234	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.014	-0.021	7.883	0.416	0.416	0.000	0.000	0.000	0.000
31	A	33	TYR	0	-0.031	-0.044	5.807	-2.461	-2.461	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.929	-0.938	4.599	-30.939	-30.801	-0.001	-0.013	-0.123	0.000
33	A	35	ASN	0	-0.097	-0.056	2.816	-12.226	-9.620	0.235	-0.997	-1.843	-0.010
34	A	36	PHE	0	-0.011	-0.008	1.952	-13.683	-15.822	10.624	-5.073	-3.413	-0.054
35	A	37	LEU	0	-0.008	0.012	3.424	2.717	3.329	0.021	-0.096	-0.536	-0.003
36	A	38	VAL	0	0.023	0.016	4.636	1.388	1.392	-0.001	-0.005	0.002	0.000
37	A	39	LYS	1	0.786	0.880	8.159	25.764	25.764	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.002	0.003	11.002	0.975	0.975	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.025	-0.022	13.583	0.237	0.237	0.000	0.000	0.000	0.000
40	A	42	PHE	0	0.034	0.028	17.699	0.241	0.241	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.006	0.003	21.102	0.091	0.091	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.015	-0.022	23.912	0.249	0.249	0.000	0.000	0.000	0.000
43	A	45	GLN	0	0.060	0.018	27.361	0.119	0.119	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.073	-0.035	30.499	0.255	0.255	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.016	0.002	28.187	0.172	0.172	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.882	-0.899	27.240	-9.932	-9.932	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.086	0.043	20.538	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.027	-0.028	22.387	0.250	0.250	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.843	0.927	13.850	17.185	17.185	0.000	0.000	0.000	0.000
50	A	52	THR	0	-0.019	-0.022	16.982	0.728	0.728	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.011	-0.013	14.558	-0.560	-0.560	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.825	-0.882	10.211	-21.616	-21.616	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.034	-0.020	9.601	1.057	1.057	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.853	-0.920	6.298	-25.353	-25.353	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.062	-0.047	7.027	-0.793	-0.793	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.023	-0.017	9.484	0.401	0.401	0.000	0.000	0.000	0.000
57	A	59	PRO	0	0.028	0.040	12.117	0.954	0.954	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.022	-0.024	15.057	0.307	0.307	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.796	-0.909	18.602	-12.594	-12.594	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.097	-0.041	21.589	0.511	0.511	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.917	-0.951	16.805	-14.486	-14.486	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.928	0.970	19.654	10.575	10.575	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.026	0.021	16.444	-0.191	-0.191	0.000	0.000	0.000	0.000
64	A	66	MET	0	-0.061	0.003	20.326	0.549	0.549	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.035	-0.001	23.042	-0.109	-0.109	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.000	-0.021	26.360	0.010	0.010	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.903	-0.920	29.335	-9.015	-9.015	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.036	-0.036	26.469	0.004	0.004	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.001	-0.007	26.574	-0.317	-0.317	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.019	0.016	24.801	0.409	0.409	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.021	0.001	26.024	-0.261	-0.261	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.064	-0.036	27.241	-0.068	-0.068	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.015	-0.015	20.705	0.135	0.135	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.842	0.921	22.631	9.471	9.471	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.027	0.002	19.545	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.789	0.874	23.737	12.687	12.687	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.011	0.001	22.756	-0.441	-0.441	0.000	0.000	0.000	0.000
78	A	80	SER	0	0.034	0.009	21.512	-0.182	-0.182	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.840	-0.904	19.864	-13.346	-13.346	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.001	-0.004	16.481	-0.383	-0.383	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.079	-0.054	15.228	-0.839	-0.839	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.831	-0.898	9.546	-26.301	-26.301	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.884	-0.932	12.507	-19.689	-19.689	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.988	-0.994	9.670	-31.431	-31.431	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.034	0.003	9.209	-1.959	-1.959	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.018	-0.005	9.680	2.045	2.045	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.018	-0.017	11.239	-0.240	-0.240	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.045	0.000	12.960	0.281	0.281	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.005	0.001	14.883	0.248	0.248	0.000	0.000	0.000	0.000
90	A	92	VAL	0	0.032	0.033	16.560	0.564	0.564	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.037	0.008	19.324	0.418	0.418	0.000	0.000	0.000	0.000
92	A	94	HIS	0	0.041	0.023	22.526	-0.107	-0.107	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.063	0.042	26.194	0.242	0.242	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.007	-0.019	28.759	-0.244	-0.244	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.093	-0.064	28.166	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.000	0.002	24.862	-0.359	-0.359	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.718	-0.848	24.587	-11.007	-11.007	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.773	-0.846	26.908	-9.884	-9.884	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.054	0.025	27.374	0.260	0.260	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.084	-0.070	27.641	-0.261	-0.261	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.009	-0.002	21.748	-0.178	-0.178	0.000	0.000	0.000	0.000
102	A	104	GLN	0	0.023	0.013	22.789	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.052	0.016	23.611	-0.311	-0.311	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.057	-0.032	21.248	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.025	0.005	18.343	-0.221	-0.221	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.768	-0.835	20.758	-13.057	-13.057	0.000	0.000	0.000	0.000
107	A	109	VAL	0	-0.070	-0.034	23.042	0.005	0.005	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.075	-0.044	19.602	0.073	0.073	0.000	0.000	0.000	0.000
109	A	111	LYS	1	0.750	0.859	19.934	13.584	13.584	0.000	0.000	0.000	0.000
110	A	112	MET	0	0.004	0.020	14.191	-0.404	-0.404	0.000	0.000	0.000	0.000
111	A	113	PRO	0	0.022	0.015	13.039	0.999	0.999	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.079	-0.064	14.921	-0.358	-0.358	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.000	0.005	13.741	0.384	0.384	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.009	-0.015	16.463	0.538	0.538	0.000	0.000	0.000	0.000
115	A	117	THR	0	0.013	0.010	20.219	-0.248	-0.248	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.006	0.006	23.472	0.210	0.210	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.028	0.009	24.989	0.385	0.385	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.020	0.018	27.724	0.323	0.323	0.000	0.000	0.000	0.000
119	A	121	SER	0	0.052	0.006	27.237	0.124	0.124	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.020	0.017	26.265	0.016	0.016	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.049	-0.033	28.479	0.348	0.348	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.029	-0.023	31.826	0.314	0.314	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.002	0.026	30.076	0.248	0.248	0.000	0.000	0.000	0.000
124	A	126	MET	0	-0.062	-0.005	30.448	0.256	0.256	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.765	-0.832	32.867	-7.459	-7.459	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.828	0.893	36.442	7.862	7.862	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.049	-0.018	37.954	0.129	0.129	0.000	0.000	0.000	0.000
128	A	130	THR	0	-0.028	-0.044	37.722	0.132	0.132	0.000	0.000	0.000	0.000
129	A	131	THR	0	0.007	-0.018	35.107	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.033	-0.016	37.336	-0.132	-0.132	0.000	0.000	0.000	0.000
131	A	133	GLN	0	0.013	0.003	40.599	-0.037	-0.037	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.021	-0.010	36.942	0.096	0.096	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.006	0.001	35.367	0.008	0.008	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.851	-0.895	39.463	-6.777	-6.777	0.000	0.000	0.000	0.000
135	A	137	SER	0	-0.084	-0.034	42.806	0.173	0.173	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.051	-0.019	39.627	0.065	0.065	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.055	-0.036	37.583	-0.163	-0.163	0.000	0.000	0.000	0.000
138	A	140	THR	0	-0.014	-0.015	40.896	0.150	0.150	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.030	0.000	36.490	0.084	0.084	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.017	0.005	40.795	0.063	0.063	0.000	0.000	0.000	0.000
141	A	143	GLN	0	0.041	0.018	38.854	-0.284	-0.284	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.006	0.004	40.970	0.206	0.206	0.000	0.000	0.000	0.000
143	A	145	ALA	0	0.000	0.009	43.281	0.005	0.005	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.074	-0.077	44.887	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.033	-0.010	47.045	0.107	0.107	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.030	0.028	45.874	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.021	-0.012	47.357	0.179	0.179	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.004	0.000	46.837	-0.159	-0.159	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.885	-0.954	49.529	-5.880	-5.880	0.000	0.000	0.000	0.000
150	A	152	GLY	0	-0.018	-0.009	51.559	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.829	-0.913	51.433	-5.901	-5.901	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.027	-0.015	55.193	0.027	0.027	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.068	0.030	55.077	0.008	0.008	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.963	-0.977	57.478	-4.881	-4.881	0.000	0.000	0.000	0.000
155	A	157	SER	0	0.011	-0.018	58.808	0.020	0.020	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.794	0.906	51.337	5.921	5.921	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.051	-0.026	55.059	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.003	-0.001	57.033	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.785	-0.882	52.132	-5.945	-5.945	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.010	-0.017	51.671	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	163	GLU	-1	-0.805	-0.874	54.010	-5.218	-5.218	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.987	-0.971	56.899	-5.195	-5.195	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.829	0.901	50.367	6.022	6.022	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.074	-0.021	49.051	-0.105	-0.105	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.036	-0.016	52.162	0.142	0.142	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.103	-0.052	52.168	-0.123	-0.123	0.000	0.000	0.000	0.000
167	A	169	PRO	0	0.034	0.015	49.622	0.044	0.044	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.013	-0.005	48.740	-0.062	-0.062	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.006	-0.020	44.389	0.045	0.045	0.000	0.000	0.000	0.000
170	A	172	VAL	0	-0.013	-0.001	45.351	-0.094	-0.094	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.861	0.913	40.130	7.124	7.124	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.011	0.011	41.363	0.107	0.107	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.018	-0.003	40.629	-0.124	-0.124	0.000	0.000	0.000	0.000
174	A	176	ASN	0	0.015	-0.009	34.869	-0.357	-0.357	0.000	0.000	0.000	0.000
175	A	177	MET	0	0.000	0.013	37.266	0.182	0.182	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.050	-0.037	38.102	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	179	SER	0	-0.041	-0.020	35.141	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.000	-0.035	33.025	0.195	0.195	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.051	-0.012	36.235	0.125	0.125	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.015	0.011	38.633	0.154	0.154	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.016	-0.006	39.029	0.050	0.050	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.049	-0.034	43.350	0.163	0.163	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.850	0.933	47.034	6.029	6.029	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.041	-0.022	48.468	0.094	0.094	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.808	-0.912	52.056	-5.816	-5.816	0.000	0.000	0.000	0.000
186	A	188	ASN	0	-0.056	-0.031	54.759	0.150	0.150	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.963	0.958	56.453	4.970	4.970	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.067	-0.042	57.922	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.729	-0.845	53.987	-5.500	-5.500	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.027	0.019	52.091	-0.089	-0.089	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.878	0.936	53.489	5.023	5.023	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.041	-0.020	54.743	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.040	0.024	49.773	-0.064	-0.064	0.000	0.000	0.000	0.000
194	A	196	ILE	0	0.010	0.005	49.702	-0.118	-0.118	0.000	0.000	0.000	0.000
195	A	197	ALA	0	-0.050	-0.022	50.814	-0.064	-0.064	0.000	0.000	0.000	0.000
196	A	198	LEU	0	0.001	0.001	47.819	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	199	ALA	0	0.031	0.019	46.407	-0.099	-0.099	0.000	0.000	0.000	0.000
198	A	200	LEU	0	0.049	0.012	46.626	-0.106	-0.106	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.734	0.865	48.586	6.077	6.077	0.000	0.000	0.000	0.000
200	A	202	TYR	0	-0.036	-0.001	42.622	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.799	-0.914	41.852	-7.343	-7.343	0.000	0.000	0.000	0.000
202	A	204	SER	0	-0.041	-0.006	44.635	0.133	0.133	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.804	0.881	40.099	7.539	7.539	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.007	-0.004	44.380	-0.093	-0.093	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.026	0.012	41.185	0.057	0.057	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.027	-0.013	45.048	0.006	0.006	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.757	-0.860	41.533	-7.302	-7.302	0.000	0.000	0.000	0.000
208	A	210	GLN	0	0.022	-0.009	46.093	0.156	0.156	0.000	0.000	0.000	0.000
209	A	211	GLY	0	0.003	0.001	45.510	-0.153	-0.153	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.053	-0.022	43.595	0.134	0.134	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.926	-0.953	44.558	-6.588	-6.588	0.000	0.000	0.000	0.000
212	A	214	ALA	0	-0.040	-0.026	42.985	0.108	0.108	0.000	0.000	0.000	0.000
213	A	215	ARG	1	0.770	0.845	39.908	7.205	7.205	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.881	-0.936	36.617	-7.869	-7.869	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.061	-0.040	34.587	-0.127	-0.127	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.800	-0.905	29.975	-9.490	-9.490	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.026	-0.022	28.852	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.038	0.022	25.112	-0.082	-0.082	0.000	0.000	0.000	0.000
219	A	221	ILE	0	-0.022	-0.017	24.859	0.151	0.151	0.000	0.000	0.000	0.000
220	A	222	LEU	0	0.024	0.026	17.462	-0.298	-0.298	0.000	0.000	0.000	0.000
221	A	223	GLY	0	0.040	0.015	20.387	0.343	0.343	0.000	0.000	0.000	0.000
222	A	224	ASN	0	-0.010	-0.017	18.499	0.503	0.503	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.004	-0.008	22.396	0.624	0.624	0.000	0.000	0.000	0.000
224	A	226	ASP	-1	-0.894	-0.928	22.682	-11.885	-11.885	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.014	0.002	23.502	-0.342	-0.342	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.820	0.906	22.617	12.751	12.751	0.000	0.000	0.000	0.000
227	A	229	THR	0	0.013	-0.007	25.207	-0.079	-0.079	0.000	0.000	0.000	0.000
228	A	230	THR	0	0.025	0.019	24.587	0.029	0.029	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.043	-0.031	27.088	0.330	0.330	0.000	0.000	0.000	0.000
230	A	232	PRO	0	0.018	0.014	29.621	-0.216	-0.216	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.033	0.013	31.261	0.026	0.026	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.848	-0.884	32.171	-7.613	-7.613	0.000	0.000	0.000	0.000
233	A	235	ILE	0	0.047	0.031	31.747	-0.123	-0.123	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.060	-0.037	35.290	0.379	0.379	0.000	0.000	0.000	0.000
235	A	254	THR	0	-0.036	-0.027	34.827	-0.125	-0.125	0.000	0.000	0.000	0.000
236	A	255	MET	0	0.005	0.009	29.431	-0.101	-0.101	0.000	0.000	0.000	0.000
237	A	256	ALA	0	-0.014	0.011	33.577	0.029	0.029	0.000	0.000	0.000	0.000
238	A	257	ILE	0	0.001	0.016	27.638	-0.074	-0.074	0.000	0.000	0.000	0.000
239	A	258	PRO	0	-0.011	-0.015	31.386	-0.078	-0.078	0.000	0.000	0.000	0.000
240	A	259	ALA	0	0.004	0.003	32.613	0.165	0.165	0.000	0.000	0.000	0.000
241	A	260	GLU	-1	-0.951	-0.965	35.654	-7.175	-7.175	0.000	0.000	0.000	0.000
242	A	261	ILE	0	-0.027	-0.020	36.420	0.213	0.213	0.000	0.000	0.000	0.000
243	A	262	ASP	-1	-0.824	-0.917	40.044	-7.036	-7.036	0.000	0.000	0.000	0.000
244	A	263	PRO	0	0.018	-0.003	39.308	-0.151	-0.151	0.000	0.000	0.000	0.000
245	A	264	VAL	0	0.019	0.010	39.439	-0.155	-0.155	0.000	0.000	0.000	0.000
246	A	265	ILE	0	-0.023	-0.014	39.167	-0.042	-0.042	0.000	0.000	0.000	0.000
247	A	266	VAL	0	0.000	0.000	34.567	-0.194	-0.194	0.000	0.000	0.000	0.000
248	A	267	GLU	-1	-0.973	-0.987	35.564	-7.998	-7.998	0.000	0.000	0.000	0.000
249	A	268	LYS	1	0.939	0.975	36.389	6.855	6.855	0.000	0.000	0.000	0.000
250	A	269	MET	0	0.003	0.012	34.726	-0.151	-0.151	0.000	0.000	0.000	0.000
251	A	270	ARG	1	0.868	0.929	28.783	9.635	9.635	0.000	0.000	0.000	0.000
252	A	271	ASP	-1	-0.822	-0.892	32.102	-8.904	-8.904	0.000	0.000	0.000	0.000
253	A	272	TYR	0	-0.001	-0.016	34.172	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	273	ALA	0	0.052	0.022	30.213	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	274	ALA	0	0.013	0.008	29.800	-0.194	-0.194	0.000	0.000	0.000	0.000
256	A	275	THR	0	-0.049	-0.036	30.825	-0.170	-0.170	0.000	0.000	0.000	0.000
257	A	276	ALA	0	0.023	0.034	32.691	0.046	0.046	0.000	0.000	0.000	0.000
258	A	277	PHE	0	0.040	0.012	23.664	0.079	0.079	0.000	0.000	0.000	0.000
259	A	278	ARG	1	0.823	0.877	29.717	9.260	9.260	0.000	0.000	0.000	0.000
260	A	279	THR	0	-0.056	-0.039	31.074	0.067	0.067	0.000	0.000	0.000	0.000
261	A	280	LEU	0	-0.025	-0.013	31.258	0.124	0.124	0.000	0.000	0.000	0.000
262	A	281	GLY	0	-0.009	0.008	29.779	-0.115	-0.115	0.000	0.000	0.000	0.000
263	A	282	CYS	0	-0.049	-0.011	26.167	-0.160	-0.160	0.000	0.000	0.000	0.000
264	A	283	CYS	0	-0.074	-0.030	21.876	0.050	0.050	0.000	0.000	0.000	0.000
265	A	284	GLY	0	0.058	0.037	19.103	0.048	0.048	0.000	0.000	0.000	0.000
266	A	285	LEU	0	-0.018	-0.016	19.089	-0.214	-0.214	0.000	0.000	0.000	0.000
267	A	286	SER	0	-0.013	-0.015	21.830	0.509	0.509	0.000	0.000	0.000	0.000
268	A	287	ARG	1	0.723	0.843	25.015	9.435	9.435	0.000	0.000	0.000	0.000
269	A	288	CYS	0	-0.029	0.005	27.145	0.198	0.198	0.000	0.000	0.000	0.000
270	A	289	ASP	-1	-0.774	-0.849	30.758	-9.463	-9.463	0.000	0.000	0.000	0.000
271	A	290	PHE	0	0.012	-0.023	33.119	0.218	0.218	0.000	0.000	0.000	0.000
272	A	291	PHE	0	0.060	0.034	36.932	0.006	0.006	0.000	0.000	0.000	0.000
273	A	292	LEU	0	-0.033	-0.015	40.318	0.026	0.026	0.000	0.000	0.000	0.000
274	A	293	THR	0	-0.008	-0.035	42.269	0.011	0.011	0.000	0.000	0.000	0.000
275	A	294	GLU	-1	-0.905	-0.960	46.044	-6.074	-6.074	0.000	0.000	0.000	0.000
276	A	295	ASP	-1	-0.870	-0.896	48.394	-6.043	-6.043	0.000	0.000	0.000	0.000
277	A	296	GLY	0	-0.013	-0.007	45.842	0.034	0.034	0.000	0.000	0.000	0.000
278	A	297	LYS	1	0.783	0.888	45.394	5.939	5.939	0.000	0.000	0.000	0.000
279	A	298	VAL	0	0.005	-0.002	39.270	-0.051	-0.051	0.000	0.000	0.000	0.000
280	A	299	TYR	0	-0.033	-0.019	41.343	0.108	0.108	0.000	0.000	0.000	0.000
281	A	300	LEU	0	-0.002	-0.001	34.421	-0.105	-0.105	0.000	0.000	0.000	0.000
282	A	301	ASN	0	0.002	-0.006	36.725	0.293	0.293	0.000	0.000	0.000	0.000
283	A	302	GLU	-1	-0.853	-0.937	33.320	-8.222	-8.222	0.000	0.000	0.000	0.000
284	A	303	LEU	0	0.013	0.000	29.335	-0.086	-0.086	0.000	0.000	0.000	0.000
285	A	304	ASN	0	-0.003	0.005	27.449	-0.117	-0.117	0.000	0.000	0.000	0.000
286	A	305	THR	0	0.004	-0.017	25.309	-0.297	-0.297	0.000	0.000	0.000	0.000
287	A	306	MET	0	-0.050	-0.013	19.026	-0.656	-0.656	0.000	0.000	0.000	0.000
288	A	307	PRO	0	0.011	0.021	22.347	0.245	0.245	0.000	0.000	0.000	0.000
289	A	308	GLY	0	-0.001	0.002	22.752	-0.402	-0.402	0.000	0.000	0.000	0.000
290	A	309	PHE	0	0.026	-0.004	17.891	-0.057	-0.057	0.000	0.000	0.000	0.000
291	A	310	THR	0	-0.031	-0.010	20.791	-0.138	-0.138	0.000	0.000	0.000	0.000
292	A	311	GLN	0	0.035	-0.008	22.805	-0.121	-0.121	0.000	0.000	0.000	0.000
293	A	312	TRP	0	-0.011	0.006	24.217	-0.071	-0.071	0.000	0.000	0.000	0.000
294	A	313	SER	0	-0.024	-0.004	24.159	0.313	0.313	0.000	0.000	0.000	0.000
295	A	314	MET	0	0.053	0.018	24.685	-0.412	-0.412	0.000	0.000	0.000	0.000
296	A	315	TYR	0	-0.022	-0.011	19.375	-0.232	-0.232	0.000	0.000	0.000	0.000
297	A	316	PRO	0	0.015	0.003	19.655	-0.167	-0.167	0.000	0.000	0.000	0.000
298	A	317	LEU	0	0.029	0.023	21.095	-0.124	-0.124	0.000	0.000	0.000	0.000
299	A	318	LEU	0	-0.012	0.000	24.000	0.133	0.133	0.000	0.000	0.000	0.000
300	A	319	TRP	0	0.010	-0.009	20.358	0.191	0.191	0.000	0.000	0.000	0.000
301	A	320	GLU	-1	-0.827	-0.910	19.533	-14.178	-14.178	0.000	0.000	0.000	0.000
302	A	321	ASN	0	-0.042	-0.028	22.029	0.316	0.316	0.000	0.000	0.000	0.000
303	A	322	MET	0	-0.095	-0.017	23.253	0.511	0.511	0.000	0.000	0.000	0.000
304	A	323	GLY	0	-0.024	-0.010	22.317	-0.081	-0.081	0.000	0.000	0.000	0.000
305	A	324	LEU	0	-0.068	-0.022	16.324	-0.566	-0.566	0.000	0.000	0.000	0.000
306	A	325	SER	0	0.044	0.015	16.184	-0.095	-0.095	0.000	0.000	0.000	0.000
307	A	326	TYR	0	0.007	-0.025	15.886	-0.995	-0.995	0.000	0.000	0.000	0.000
308	A	327	SER	0	0.032	0.014	11.109	0.034	0.034	0.000	0.000	0.000	0.000
309	A	328	VAL	0	0.003	0.005	11.396	-1.179	-1.179	0.000	0.000	0.000	0.000
310	A	329	LEU	0	-0.054	-0.014	13.016	-0.205	-0.205	0.000	0.000	0.000	0.000
311	A	330	ILE	0	-0.019	-0.010	10.193	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	331	GLU	-1	-0.849	-0.927	7.807	-26.658	-26.658	0.000	0.000	0.000	0.000
313	A	332	GLU	-1	-0.878	-0.949	10.166	-19.350	-19.350	0.000	0.000	0.000	0.000
314	A	333	LEU	0	-0.039	-0.021	13.433	0.467	0.467	0.000	0.000	0.000	0.000
315	A	334	VAL	0	0.010	0.004	8.267	0.495	0.495	0.000	0.000	0.000	0.000
316	A	335	SER	0	-0.054	-0.015	11.476	-0.665	-0.665	0.000	0.000	0.000	0.000
317	A	336	LEU	0	-0.033	-0.017	12.292	0.668	0.668	0.000	0.000	0.000	0.000
318	A	337	ALA	0	0.022	0.014	13.451	0.807	0.807	0.000	0.000	0.000	0.000
319	A	338	LYS	1	0.827	0.904	7.709	33.062	33.062	0.000	0.000	0.000	0.000
320	A	339	GLU	-1	-0.784	-0.868	14.071	-13.967	-13.967	0.000	0.000	0.000	0.000
321	A	340	MET	0	-0.049	-0.038	16.828	1.329	1.329	0.000	0.000	0.000	0.000
322	A	341	PHE	0	-0.020	0.001	15.689	0.883	0.883	0.000	0.000	0.000	0.000
323	A	342	ASP	-1	-0.844	-0.931	15.059	-19.528	-19.528	0.000	0.000	0.000	0.000
324	A	343	LYS	1	0.812	0.921	18.096	14.532	14.532	0.000	0.000	0.000	0.000
325	A	344	ARG	1	0.794	0.883	20.867	14.401	14.401	0.000	0.000	0.000	0.000
326	A	345	GLU	-1	-0.811	-0.870	19.057	-13.982	-13.982	0.000	0.000	0.000	0.000
327	A	346	SER	0	-0.174	-0.100	21.702	1.212	1.212	0.000	0.000	0.000	0.000

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