FMO DATABASE

FMODB ID: 53K2Z

Calculation Name: 4PTS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PTS

Chain ID: A

ChEMBL ID:

UniProt ID: D0L9F3

Base Structure: X-ray

Registration Date: 2023-06-20

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5058824.15507
FMO2-HF: Nuclear repulsion	4933835.137221
FMO2-HF: Total energy	-124989.017849
FMO2-MP2: Total energy	-125360.414355

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:27:LYS)

Summations of interaction energy for fragment #1(A:27: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.
-130.589	-123.234	3.643	-4.528	-6.469	-0.022

Interaction energy analysis for fragmet #1(A:27:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.914 / q_NPA : 0.944

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	29	ILE	0	-0.076	-0.041	2.987	-23.445	-19.032	0.207	-2.346	-2.273	-0.016
4	A	30	GLU	-1	-0.889	-0.970	3.175	-68.896	-66.595	0.066	-1.169	-1.198	-0.011
5	A	31	THR	0	-0.051	-0.004	6.194	3.351	3.351	0.000	0.000	0.000	0.000
6	A	32	ARG	1	0.848	0.901	9.145	23.374	23.374	0.000	0.000	0.000	0.000
7	A	33	ILE	0	-0.012	0.005	12.350	0.729	0.729	0.000	0.000	0.000	0.000
8	A	34	THR	0	-0.091	-0.049	15.856	-0.158	-0.158	0.000	0.000	0.000	0.000
9	A	35	ALA	0	0.020	-0.003	17.995	0.396	0.396	0.000	0.000	0.000	0.000
10	A	36	ASP	-1	-0.842	-0.918	19.198	-16.270	-16.270	0.000	0.000	0.000	0.000
11	A	37	GLY	0	0.027	-0.003	18.685	0.146	0.146	0.000	0.000	0.000	0.000
12	A	38	ARG	1	0.818	0.912	14.193	18.391	18.391	0.000	0.000	0.000	0.000
13	A	39	ASP	-1	-0.895	-0.955	11.417	-27.213	-27.213	0.000	0.000	0.000	0.000
14	A	40	GLY	0	-0.036	-0.012	14.011	-0.617	-0.617	0.000	0.000	0.000	0.000
15	A	41	TYR	0	-0.049	-0.031	13.084	-0.166	-0.166	0.000	0.000	0.000	0.000
16	A	42	PRO	0	0.049	0.024	17.338	-0.494	-0.494	0.000	0.000	0.000	0.000
17	A	43	VAL	0	-0.013	0.004	20.100	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	44	GLU	-1	-0.865	-0.953	21.712	-12.118	-12.118	0.000	0.000	0.000	0.000
19	A	45	PRO	0	-0.008	0.001	24.159	-0.337	-0.337	0.000	0.000	0.000	0.000
20	A	46	GLY	0	-0.023	-0.005	26.279	0.202	0.202	0.000	0.000	0.000	0.000
21	A	47	ARG	1	0.812	0.926	20.026	14.784	14.784	0.000	0.000	0.000	0.000
22	A	48	TYR	0	-0.013	-0.025	18.012	-0.788	-0.788	0.000	0.000	0.000	0.000
23	A	49	ARG	1	0.801	0.872	19.867	13.788	13.788	0.000	0.000	0.000	0.000
24	A	50	LEU	0	-0.035	-0.007	17.043	-1.040	-1.040	0.000	0.000	0.000	0.000
25	A	51	ILE	0	0.009	0.006	16.467	0.860	0.860	0.000	0.000	0.000	0.000
26	A	52	ALA	0	0.035	-0.006	16.157	-1.125	-1.125	0.000	0.000	0.000	0.000
27	A	53	ALA	0	0.046	0.018	17.302	0.411	0.411	0.000	0.000	0.000	0.000
28	A	54	ARG	1	0.875	0.939	18.730	10.947	10.947	0.000	0.000	0.000	0.000
29	A	55	ALA	0	0.029	0.023	18.782	0.116	0.116	0.000	0.000	0.000	0.000
30	A	56	CYS	0	-0.030	0.003	12.818	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	57	PRO	0	0.050	0.024	14.871	0.083	0.083	0.000	0.000	0.000	0.000
32	A	58	TRP	0	0.034	0.001	10.618	0.233	0.233	0.000	0.000	0.000	0.000
33	A	59	ALA	0	0.022	0.001	13.849	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	60	ASN	0	0.031	-0.012	15.570	0.686	0.686	0.000	0.000	0.000	0.000
35	A	61	ARG	1	0.960	1.002	13.577	18.100	18.100	0.000	0.000	0.000	0.000
36	A	62	THR	0	0.038	0.020	15.725	0.259	0.259	0.000	0.000	0.000	0.000
37	A	63	LEU	0	-0.036	-0.011	18.375	0.464	0.464	0.000	0.000	0.000	0.000
38	A	64	ILE	0	-0.014	0.007	21.462	0.370	0.370	0.000	0.000	0.000	0.000
39	A	65	VAL	0	0.031	0.019	19.806	0.450	0.450	0.000	0.000	0.000	0.000
40	A	66	ARG	1	0.810	0.883	22.080	12.699	12.699	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.768	0.897	23.583	10.500	10.500	0.000	0.000	0.000	0.000
42	A	68	LEU	0	-0.037	-0.025	25.098	0.471	0.471	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.016	-0.008	23.436	0.393	0.393	0.000	0.000	0.000	0.000
44	A	70	GLY	0	-0.003	0.015	27.406	0.147	0.147	0.000	0.000	0.000	0.000
45	A	71	LEU	0	0.023	0.009	23.250	0.023	0.023	0.000	0.000	0.000	0.000
46	A	72	GLU	-1	-0.897	-0.974	26.342	-10.782	-10.782	0.000	0.000	0.000	0.000
47	A	73	ASN	0	-0.028	-0.014	27.974	-0.334	-0.334	0.000	0.000	0.000	0.000
48	A	74	VAL	0	-0.007	0.005	25.790	0.114	0.114	0.000	0.000	0.000	0.000
49	A	75	LEU	0	-0.004	0.022	20.210	-0.429	-0.429	0.000	0.000	0.000	0.000
50	A	76	SER	0	0.030	0.036	24.397	0.172	0.172	0.000	0.000	0.000	0.000
51	A	77	LEU	0	0.035	0.011	21.561	-0.677	-0.677	0.000	0.000	0.000	0.000
52	A	78	GLY	0	0.013	0.012	21.711	0.570	0.570	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.031	-0.034	20.945	-0.541	-0.541	0.000	0.000	0.000	0.000
54	A	80	CYS	0	-0.020	0.002	18.724	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	81	GLY	0	0.017	0.018	20.726	0.276	0.276	0.000	0.000	0.000	0.000
56	A	82	PRO	0	-0.039	-0.022	20.410	-0.596	-0.596	0.000	0.000	0.000	0.000
57	A	83	THR	0	0.003	-0.013	20.251	-0.198	-0.198	0.000	0.000	0.000	0.000
58	A	84	HIS	0	-0.028	-0.001	16.291	-0.523	-0.523	0.000	0.000	0.000	0.000
59	A	85	ASP	-1	-0.857	-0.921	19.933	-12.526	-12.526	0.000	0.000	0.000	0.000
60	A	86	LYS	1	0.956	0.966	15.949	14.460	14.460	0.000	0.000	0.000	0.000
61	A	87	ASN	0	-0.103	-0.058	15.215	-1.574	-1.574	0.000	0.000	0.000	0.000
62	A	88	SER	0	-0.002	-0.004	12.733	-0.221	-0.221	0.000	0.000	0.000	0.000
63	A	89	TRP	0	0.018	0.008	12.651	1.098	1.098	0.000	0.000	0.000	0.000
64	A	90	THR	0	0.077	0.026	16.875	-0.443	-0.443	0.000	0.000	0.000	0.000
65	A	91	PHE	0	-0.009	-0.018	19.398	-0.320	-0.320	0.000	0.000	0.000	0.000
66	A	92	ASP	-1	-0.853	-0.948	23.138	-10.939	-10.939	0.000	0.000	0.000	0.000
67	A	93	LEU	0	-0.087	-0.031	25.078	0.399	0.399	0.000	0.000	0.000	0.000
68	A	94	ASP	-1	-0.909	-0.938	25.445	-11.008	-11.008	0.000	0.000	0.000	0.000
69	A	95	PRO	0	-0.006	-0.021	28.556	0.140	0.140	0.000	0.000	0.000	0.000
70	A	96	GLY	0	-0.021	-0.008	30.483	-0.156	-0.156	0.000	0.000	0.000	0.000
71	A	97	GLY	0	-0.022	0.001	27.636	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	98	VAL	0	-0.026	-0.023	25.453	-0.397	-0.397	0.000	0.000	0.000	0.000
73	A	99	ASP	-1	-0.765	-0.869	23.019	-12.702	-12.702	0.000	0.000	0.000	0.000
74	A	100	PRO	0	-0.017	-0.006	25.145	0.123	0.123	0.000	0.000	0.000	0.000
75	A	101	VAL	0	-0.054	-0.033	24.651	0.186	0.186	0.000	0.000	0.000	0.000
76	A	102	LEU	0	-0.025	-0.016	19.961	-0.069	-0.069	0.000	0.000	0.000	0.000
77	A	103	GLY	0	0.017	0.021	24.056	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	104	ILE	0	-0.047	-0.014	19.370	0.064	0.064	0.000	0.000	0.000	0.000
79	A	105	PRO	0	0.046	0.035	22.448	0.040	0.040	0.000	0.000	0.000	0.000
80	A	106	ARG	1	0.926	0.947	18.444	14.639	14.639	0.000	0.000	0.000	0.000
81	A	107	LEU	0	0.037	0.023	13.708	-0.239	-0.239	0.000	0.000	0.000	0.000
82	A	108	LYS	1	0.940	0.965	13.558	17.989	17.989	0.000	0.000	0.000	0.000
83	A	109	ASP	-1	-0.801	-0.903	15.004	-15.646	-15.646	0.000	0.000	0.000	0.000
84	A	110	ALA	0	0.043	0.028	15.908	-0.176	-0.176	0.000	0.000	0.000	0.000
85	A	111	TYR	0	-0.051	-0.044	8.714	-1.964	-1.964	0.000	0.000	0.000	0.000
86	A	112	GLU	-1	-0.955	-0.979	12.804	-20.662	-20.662	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.815	0.928	15.003	16.379	16.379	0.000	0.000	0.000	0.000
88	A	114	ARG	1	0.888	0.966	9.853	28.133	28.133	0.000	0.000	0.000	0.000
89	A	115	PHE	0	-0.068	-0.046	8.177	-1.570	-1.570	0.000	0.000	0.000	0.000
90	A	116	PRO	0	0.036	0.009	12.246	-0.233	-0.233	0.000	0.000	0.000	0.000
91	A	117	GLY	0	0.022	0.025	12.836	0.940	0.940	0.000	0.000	0.000	0.000
92	A	118	TYR	0	-0.049	-0.028	5.626	-4.082	-4.082	0.000	0.000	0.000	0.000
93	A	119	PRO	0	-0.005	0.004	6.853	0.519	0.519	0.000	0.000	0.000	0.000
94	A	120	LYS	1	0.896	0.962	2.257	60.502	61.143	3.370	-1.013	-2.998	0.005
95	A	121	GLY	0	0.021	0.009	5.226	2.792	2.792	0.000	0.000	0.000	0.000
96	A	122	ILE	0	-0.027	0.000	6.969	-1.750	-1.750	0.000	0.000	0.000	0.000
97	A	123	THR	0	0.033	0.013	6.775	2.558	2.558	0.000	0.000	0.000	0.000
98	A	124	VAL	0	0.006	0.043	9.795	0.069	0.069	0.000	0.000	0.000	0.000
99	A	125	PRO	0	-0.027	-0.034	11.440	0.086	0.086	0.000	0.000	0.000	0.000
100	A	126	ALA	0	-0.005	-0.006	11.721	-1.922	-1.922	0.000	0.000	0.000	0.000
101	A	127	VAL	0	0.013	0.019	13.498	1.741	1.741	0.000	0.000	0.000	0.000
102	A	128	VAL	0	-0.002	-0.001	14.643	-1.405	-1.405	0.000	0.000	0.000	0.000
103	A	129	GLU	-1	-0.800	-0.896	17.034	-15.675	-15.675	0.000	0.000	0.000	0.000
104	A	130	ILE	0	-0.010	-0.019	18.901	0.012	0.012	0.000	0.000	0.000	0.000
105	A	131	ALA	0	-0.014	-0.006	22.305	0.210	0.210	0.000	0.000	0.000	0.000
106	A	132	THR	0	-0.017	0.002	18.255	0.461	0.461	0.000	0.000	0.000	0.000
107	A	133	GLY	0	0.031	0.011	20.000	0.020	0.020	0.000	0.000	0.000	0.000
108	A	134	GLU	-1	-0.919	-0.957	14.883	-19.487	-19.487	0.000	0.000	0.000	0.000
109	A	135	VAL	0	-0.039	-0.023	10.942	0.300	0.300	0.000	0.000	0.000	0.000
110	A	136	VAL	0	0.006	0.001	12.257	-1.364	-1.364	0.000	0.000	0.000	0.000
111	A	137	THR	0	0.026	-0.002	9.340	-2.371	-2.371	0.000	0.000	0.000	0.000
112	A	138	ASN	0	0.018	-0.014	6.865	-0.662	-0.662	0.000	0.000	0.000	0.000
113	A	139	ASP	-1	-0.877	-0.932	6.460	-38.033	-38.033	0.000	0.000	0.000	0.000
114	A	140	PHE	0	0.001	-0.014	7.844	2.443	2.443	0.000	0.000	0.000	0.000
115	A	141	PRO	0	-0.058	-0.026	8.904	2.162	2.162	0.000	0.000	0.000	0.000
116	A	142	GLN	0	0.016	0.008	10.621	0.851	0.851	0.000	0.000	0.000	0.000
117	A	143	ILE	0	-0.027	-0.018	11.981	1.746	1.746	0.000	0.000	0.000	0.000
118	A	144	THR	0	-0.077	-0.061	14.061	0.742	0.742	0.000	0.000	0.000	0.000
119	A	145	ILE	0	0.016	0.014	15.356	1.161	1.161	0.000	0.000	0.000	0.000
120	A	146	ASP	-1	-0.720	-0.844	14.530	-20.184	-20.184	0.000	0.000	0.000	0.000
121	A	147	PHE	0	-0.058	-0.024	17.568	0.779	0.779	0.000	0.000	0.000	0.000
122	A	148	SER	0	0.021	0.002	20.357	0.995	0.995	0.000	0.000	0.000	0.000
123	A	149	LEU	0	-0.062	-0.029	18.797	0.648	0.648	0.000	0.000	0.000	0.000
124	A	150	GLU	-1	-0.805	-0.872	17.760	-15.799	-15.799	0.000	0.000	0.000	0.000
125	A	151	TRP	0	-0.035	-0.028	18.901	0.713	0.713	0.000	0.000	0.000	0.000
126	A	152	THR	0	0.004	0.006	23.419	0.642	0.642	0.000	0.000	0.000	0.000
127	A	153	ALA	0	-0.003	-0.007	26.071	0.399	0.399	0.000	0.000	0.000	0.000
128	A	154	TYR	0	-0.035	-0.032	26.264	0.278	0.278	0.000	0.000	0.000	0.000
129	A	155	HIS	0	-0.056	-0.007	24.461	0.392	0.392	0.000	0.000	0.000	0.000
130	A	156	ARG	1	0.819	0.915	29.240	10.093	10.093	0.000	0.000	0.000	0.000
131	A	157	ASP	-1	-0.853	-0.934	32.388	-8.867	-8.867	0.000	0.000	0.000	0.000
132	A	158	GLY	0	-0.033	-0.022	34.630	0.083	0.083	0.000	0.000	0.000	0.000
133	A	159	ALA	0	-0.011	0.003	28.888	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	160	PRO	0	0.007	0.012	27.938	0.125	0.125	0.000	0.000	0.000	0.000
135	A	161	GLN	0	0.006	0.006	27.312	-0.737	-0.737	0.000	0.000	0.000	0.000
136	A	162	LEU	0	0.024	0.009	23.395	0.094	0.094	0.000	0.000	0.000	0.000
137	A	163	TYR	0	0.011	-0.039	18.605	-0.307	-0.307	0.000	0.000	0.000	0.000
138	A	164	PRO	0	0.044	0.033	23.356	-0.299	-0.299	0.000	0.000	0.000	0.000
139	A	165	GLU	-1	-0.916	-0.973	24.674	-12.249	-12.249	0.000	0.000	0.000	0.000
140	A	166	HIS	0	-0.021	-0.019	25.739	-0.371	-0.371	0.000	0.000	0.000	0.000
141	A	167	LEU	0	0.026	0.012	26.310	0.231	0.231	0.000	0.000	0.000	0.000
142	A	168	ARG	1	0.871	0.960	20.878	13.749	13.749	0.000	0.000	0.000	0.000
143	A	169	ALA	0	0.050	0.036	21.603	-0.470	-0.470	0.000	0.000	0.000	0.000
144	A	170	GLU	-1	-0.845	-0.922	22.534	-11.054	-11.054	0.000	0.000	0.000	0.000
145	A	171	ILE	0	-0.020	-0.022	20.070	-0.167	-0.167	0.000	0.000	0.000	0.000
146	A	172	ASP	-1	-0.877	-0.927	18.189	-16.908	-16.908	0.000	0.000	0.000	0.000
147	A	173	GLU	-1	-0.987	-0.994	18.551	-12.795	-12.795	0.000	0.000	0.000	0.000
148	A	174	VAL	0	0.008	0.006	20.538	-0.110	-0.110	0.000	0.000	0.000	0.000
149	A	175	SER	0	0.000	-0.014	17.205	-0.159	-0.159	0.000	0.000	0.000	0.000
150	A	176	LYS	1	0.924	0.983	14.627	17.751	17.751	0.000	0.000	0.000	0.000
151	A	177	GLY	0	0.032	0.018	16.428	-0.223	-0.223	0.000	0.000	0.000	0.000
152	A	178	ILE	0	0.042	0.009	18.308	0.053	0.053	0.000	0.000	0.000	0.000
153	A	179	TYR	0	-0.019	-0.003	8.738	-0.094	-0.094	0.000	0.000	0.000	0.000
154	A	180	THR	0	-0.025	-0.031	13.124	-0.223	-0.223	0.000	0.000	0.000	0.000
155	A	181	GLU	-1	-0.778	-0.858	15.094	-13.698	-13.698	0.000	0.000	0.000	0.000
156	A	182	VAL	0	0.019	0.008	17.930	0.459	0.459	0.000	0.000	0.000	0.000
157	A	183	ASN	0	-0.101	-0.052	14.900	-0.479	-0.479	0.000	0.000	0.000	0.000
158	A	184	ASN	0	-0.033	-0.029	10.168	0.402	0.402	0.000	0.000	0.000	0.000
159	A	185	GLY	0	0.039	0.028	14.176	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	186	VAL	0	0.024	0.004	17.214	0.289	0.289	0.000	0.000	0.000	0.000
161	A	187	TYR	0	0.021	0.024	13.657	0.326	0.326	0.000	0.000	0.000	0.000
162	A	188	ARG	1	0.859	0.944	14.038	15.400	15.400	0.000	0.000	0.000	0.000
163	A	189	CYS	0	0.014	0.033	16.292	0.445	0.445	0.000	0.000	0.000	0.000
164	A	190	GLY	0	0.019	0.004	19.164	0.303	0.303	0.000	0.000	0.000	0.000
165	A	191	PHE	0	-0.050	-0.038	13.594	0.052	0.052	0.000	0.000	0.000	0.000
166	A	192	ALA	0	-0.031	0.010	17.330	-0.315	-0.315	0.000	0.000	0.000	0.000
167	A	193	GLY	0	0.005	0.002	19.123	0.291	0.291	0.000	0.000	0.000	0.000
168	A	194	SER	0	-0.044	-0.038	20.564	0.293	0.293	0.000	0.000	0.000	0.000
169	A	195	GLN	0	0.004	0.010	23.448	-0.137	-0.137	0.000	0.000	0.000	0.000
170	A	196	ASP	-1	-0.833	-0.902	25.024	-10.043	-10.043	0.000	0.000	0.000	0.000
171	A	197	ALA	0	-0.081	-0.043	19.692	-0.218	-0.218	0.000	0.000	0.000	0.000
172	A	198	TYR	0	-0.064	-0.060	21.368	-0.223	-0.223	0.000	0.000	0.000	0.000
173	A	199	ASP	-1	-0.820	-0.922	22.763	-9.840	-9.840	0.000	0.000	0.000	0.000
174	A	200	ALA	0	0.002	0.013	21.588	0.013	0.013	0.000	0.000	0.000	0.000
175	A	201	ALA	0	-0.084	-0.050	19.469	-0.191	-0.191	0.000	0.000	0.000	0.000
176	A	202	TYR	0	0.038	0.009	20.986	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	203	ASP	-1	-0.860	-0.930	24.228	-9.878	-9.878	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.754	0.842	16.579	14.002	14.002	0.000	0.000	0.000	0.000
179	A	205	LEU	0	-0.015	0.003	20.822	-0.088	-0.088	0.000	0.000	0.000	0.000
180	A	206	PHE	0	-0.019	-0.038	22.809	0.100	0.100	0.000	0.000	0.000	0.000
181	A	207	THR	0	0.006	0.016	25.434	0.346	0.346	0.000	0.000	0.000	0.000
182	A	208	LYS	1	0.811	0.893	21.517	12.347	12.347	0.000	0.000	0.000	0.000
183	A	209	LEU	0	-0.011	-0.009	24.033	0.081	0.081	0.000	0.000	0.000	0.000
184	A	210	ASP	-1	-0.792	-0.875	26.653	-8.959	-8.959	0.000	0.000	0.000	0.000
185	A	211	GLU	-1	-0.860	-0.902	25.261	-11.290	-11.290	0.000	0.000	0.000	0.000
186	A	212	LEU	0	-0.044	-0.044	23.404	0.076	0.076	0.000	0.000	0.000	0.000
187	A	213	SER	0	0.011	-0.004	27.984	0.221	0.221	0.000	0.000	0.000	0.000
188	A	214	GLU	-1	-0.930	-0.946	31.253	-8.096	-8.096	0.000	0.000	0.000	0.000
189	A	215	ARG	1	0.821	0.892	27.854	10.804	10.804	0.000	0.000	0.000	0.000
190	A	216	LEU	0	-0.048	-0.025	28.043	0.119	0.119	0.000	0.000	0.000	0.000
191	A	217	ALA	0	-0.002	0.010	32.189	0.176	0.176	0.000	0.000	0.000	0.000
192	A	218	GLN	0	-0.050	-0.023	34.971	0.207	0.207	0.000	0.000	0.000	0.000
193	A	219	GLN	0	0.011	0.011	31.434	-0.070	-0.070	0.000	0.000	0.000	0.000
194	A	220	ARG	1	0.864	0.939	33.599	8.372	8.372	0.000	0.000	0.000	0.000
195	A	221	TYR	0	0.029	-0.009	29.167	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	222	LEU	0	-0.019	-0.003	23.724	0.073	0.073	0.000	0.000	0.000	0.000
197	A	223	VAL	0	0.055	0.028	24.927	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	224	GLY	0	0.016	0.027	28.107	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	225	ASP	-1	-0.876	-0.952	31.338	-8.512	-8.512	0.000	0.000	0.000	0.000
200	A	226	THR	0	-0.041	-0.027	29.076	0.250	0.250	0.000	0.000	0.000	0.000
201	A	227	ILE	0	0.007	0.026	26.879	-0.225	-0.225	0.000	0.000	0.000	0.000
202	A	228	THR	0	-0.019	-0.010	24.570	-0.284	-0.284	0.000	0.000	0.000	0.000
203	A	229	GLU	-1	-0.818	-0.913	18.201	-15.815	-15.815	0.000	0.000	0.000	0.000
204	A	230	ALA	0	-0.021	-0.007	20.649	-0.404	-0.404	0.000	0.000	0.000	0.000
205	A	231	ASP	-1	-0.699	-0.835	21.706	-11.117	-11.117	0.000	0.000	0.000	0.000
206	A	232	VAL	0	0.017	0.019	19.998	0.050	0.050	0.000	0.000	0.000	0.000
207	A	233	ARG	1	0.863	0.930	15.144	17.145	17.145	0.000	0.000	0.000	0.000
208	A	234	LEU	0	0.007	0.018	18.847	-0.307	-0.307	0.000	0.000	0.000	0.000
209	A	235	PHE	0	0.039	0.023	21.401	0.186	0.186	0.000	0.000	0.000	0.000
210	A	236	THR	0	-0.027	-0.011	18.458	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	237	THR	0	-0.006	-0.004	18.177	-0.169	-0.169	0.000	0.000	0.000	0.000
212	A	238	LEU	0	0.044	0.022	20.429	0.287	0.287	0.000	0.000	0.000	0.000
213	A	239	ALA	0	-0.005	0.004	23.185	0.346	0.346	0.000	0.000	0.000	0.000
214	A	240	ARG	1	0.797	0.896	19.278	13.286	13.286	0.000	0.000	0.000	0.000
215	A	241	PHE	0	-0.015	0.006	23.138	0.011	0.011	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.747	-0.893	24.638	-9.133	-9.133	0.000	0.000	0.000	0.000
217	A	243	ALA	0	-0.079	-0.033	25.641	0.173	0.173	0.000	0.000	0.000	0.000
218	A	244	VAL	0	-0.028	-0.022	21.165	0.094	0.094	0.000	0.000	0.000	0.000
219	A	245	TYR	0	0.010	0.002	17.510	0.058	0.058	0.000	0.000	0.000	0.000
220	A	246	HIS	0	0.034	0.026	22.884	0.144	0.144	0.000	0.000	0.000	0.000
221	A	247	GLY	0	-0.029	-0.014	26.448	0.211	0.211	0.000	0.000	0.000	0.000
222	A	248	HIS	0	-0.010	-0.004	20.537	0.307	0.307	0.000	0.000	0.000	0.000
223	A	249	PHE	0	-0.039	-0.018	17.158	-0.174	-0.174	0.000	0.000	0.000	0.000
224	A	250	LYS	1	0.964	0.986	22.387	10.125	10.125	0.000	0.000	0.000	0.000
225	A	251	CYS	0	-0.026	0.007	22.464	-0.057	-0.057	0.000	0.000	0.000	0.000
226	A	252	ASN	0	0.017	-0.028	25.170	-0.072	-0.072	0.000	0.000	0.000	0.000
227	A	253	ARG	1	0.859	0.956	28.767	9.361	9.361	0.000	0.000	0.000	0.000
228	A	254	SER	0	-0.018	-0.017	30.263	0.243	0.243	0.000	0.000	0.000	0.000
229	A	255	LYS	1	0.928	0.971	30.023	8.078	8.078	0.000	0.000	0.000	0.000
230	A	256	LEU	0	0.028	0.007	27.338	0.089	0.089	0.000	0.000	0.000	0.000
231	A	257	SER	0	-0.076	-0.051	30.243	0.221	0.221	0.000	0.000	0.000	0.000
232	A	258	GLU	-1	-0.919	-0.955	33.381	-7.731	-7.731	0.000	0.000	0.000	0.000
233	A	259	MET	0	-0.021	0.006	28.210	0.027	0.027	0.000	0.000	0.000	0.000
234	A	260	PRO	0	0.005	-0.002	33.381	-0.144	-0.144	0.000	0.000	0.000	0.000
235	A	261	VAL	0	0.035	0.025	32.462	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	262	LEU	0	0.028	0.014	27.736	-0.121	-0.121	0.000	0.000	0.000	0.000
237	A	263	TRP	0	0.001	0.006	30.298	-0.216	-0.216	0.000	0.000	0.000	0.000
238	A	264	ALA	0	-0.015	-0.008	32.300	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	265	TYR	0	-0.036	-0.063	26.243	-0.117	-0.117	0.000	0.000	0.000	0.000
240	A	266	ALA	0	-0.002	-0.008	28.634	-0.142	-0.142	0.000	0.000	0.000	0.000
241	A	267	ARG	1	0.820	0.905	29.618	7.937	7.937	0.000	0.000	0.000	0.000
242	A	268	ASP	-1	-0.807	-0.884	32.606	-8.834	-8.834	0.000	0.000	0.000	0.000
243	A	269	LEU	0	0.029	0.042	26.356	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	270	PHE	0	-0.066	-0.030	28.568	-0.077	-0.077	0.000	0.000	0.000	0.000
245	A	271	GLN	0	-0.061	-0.061	30.195	0.088	0.088	0.000	0.000	0.000	0.000
246	A	272	THR	0	-0.042	-0.024	30.738	0.249	0.249	0.000	0.000	0.000	0.000
247	A	273	PRO	0	-0.023	-0.026	30.867	-0.260	-0.260	0.000	0.000	0.000	0.000
248	A	274	GLY	0	0.027	-0.010	28.556	-0.168	-0.168	0.000	0.000	0.000	0.000
249	A	275	PHE	0	0.056	0.022	25.109	-0.579	-0.579	0.000	0.000	0.000	0.000
250	A	276	GLY	0	0.082	0.054	26.739	-0.233	-0.233	0.000	0.000	0.000	0.000
251	A	277	ASP	-1	-0.829	-0.897	28.997	-9.965	-9.965	0.000	0.000	0.000	0.000
252	A	278	THR	0	-0.052	-0.045	24.206	-0.267	-0.267	0.000	0.000	0.000	0.000
253	A	279	THR	0	-0.037	-0.023	24.605	-0.514	-0.514	0.000	0.000	0.000	0.000
254	A	280	ASP	-1	-0.756	-0.890	24.971	-9.829	-9.829	0.000	0.000	0.000	0.000
255	A	281	PHE	0	0.070	0.014	25.361	-0.310	-0.310	0.000	0.000	0.000	0.000
256	A	282	THR	0	-0.029	-0.003	26.928	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	283	GLN	0	0.032	-0.006	23.456	-0.571	-0.571	0.000	0.000	0.000	0.000
258	A	284	ILE	0	-0.008	0.004	21.724	-0.419	-0.419	0.000	0.000	0.000	0.000
259	A	285	LYS	1	0.869	0.947	22.334	8.944	8.944	0.000	0.000	0.000	0.000
260	A	286	GLN	0	0.012	-0.008	24.216	-0.324	-0.324	0.000	0.000	0.000	0.000
261	A	287	HIS	0	-0.025	-0.003	16.528	-0.446	-0.446	0.000	0.000	0.000	0.000
262	A	288	TYR	0	-0.032	-0.035	16.397	-0.227	-0.227	0.000	0.000	0.000	0.000
263	A	289	TYR	0	-0.028	-0.023	20.754	0.054	0.054	0.000	0.000	0.000	0.000
264	A	290	ILE	0	0.029	0.019	23.553	0.242	0.242	0.000	0.000	0.000	0.000
265	A	291	VAL	0	0.005	0.011	17.330	0.033	0.033	0.000	0.000	0.000	0.000
266	A	292	HIS	0	0.002	0.010	15.632	0.168	0.168	0.000	0.000	0.000	0.000
267	A	293	SER	0	0.033	-0.001	20.071	0.232	0.232	0.000	0.000	0.000	0.000
268	A	294	ASP	-1	-0.922	-0.953	19.383	-12.212	-12.212	0.000	0.000	0.000	0.000
269	A	295	ILE	0	-0.065	-0.016	19.146	0.247	0.247	0.000	0.000	0.000	0.000
270	A	296	ASN	0	-0.099	-0.062	22.856	0.683	0.683	0.000	0.000	0.000	0.000
271	A	297	PRO	0	0.056	0.035	25.550	0.008	0.008	0.000	0.000	0.000	0.000
272	A	298	THR	0	-0.050	-0.029	27.129	0.138	0.138	0.000	0.000	0.000	0.000
273	A	299	GLN	0	-0.040	-0.022	24.658	0.342	0.342	0.000	0.000	0.000	0.000
274	A	300	ILE	0	-0.023	0.007	27.659	0.091	0.091	0.000	0.000	0.000	0.000
275	A	301	VAL	0	0.007	0.000	27.218	-0.208	-0.208	0.000	0.000	0.000	0.000
276	A	302	PRO	0	-0.012	0.014	28.382	0.344	0.344	0.000	0.000	0.000	0.000
277	A	303	LYS	1	0.993	0.966	31.106	7.410	7.410	0.000	0.000	0.000	0.000
278	A	304	GLY	0	-0.035	0.022	33.545	0.082	0.082	0.000	0.000	0.000	0.000
279	A	305	PRO	0	0.013	-0.015	30.171	-0.184	-0.184	0.000	0.000	0.000	0.000
280	A	306	ASP	-1	-0.853	-0.940	33.250	-7.589	-7.589	0.000	0.000	0.000	0.000
281	A	307	LEU	0	0.001	-0.001	30.624	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	308	ARG	1	0.969	0.979	34.212	7.046	7.046	0.000	0.000	0.000	0.000
283	A	309	ASN	0	0.012	0.005	34.494	-0.038	-0.038	0.000	0.000	0.000	0.000
284	A	310	TRP	0	0.039	0.028	27.850	0.005	0.005	0.000	0.000	0.000	0.000
285	A	311	LEU	0	-0.029	-0.009	34.293	-0.089	-0.089	0.000	0.000	0.000	0.000
286	A	312	THR	0	-0.070	-0.025	37.098	0.197	0.197	0.000	0.000	0.000	0.000
287	A	313	PRO	0	0.033	-0.004	38.039	-0.196	-0.196	0.000	0.000	0.000	0.000
288	A	314	HIS	0	0.014	0.017	36.417	0.069	0.069	0.000	0.000	0.000	0.000
289	A	315	HIS	0	0.027	0.028	38.394	-0.019	-0.019	0.000	0.000	0.000	0.000
290	A	316	ARG	1	0.857	0.931	32.676	8.679	8.679	0.000	0.000	0.000	0.000
291	A	317	GLU	-1	-0.912	-0.967	37.974	-7.528	-7.528	0.000	0.000	0.000	0.000
292	A	318	GLU	-1	-0.931	-0.964	39.967	-6.918	-6.918	0.000	0.000	0.000	0.000
293	A	319	LEU	0	-0.067	-0.022	36.545	0.070	0.070	0.000	0.000	0.000	0.000
294	A	320	GLY	0	-0.048	-0.009	38.871	-0.097	-0.097	0.000	0.000	0.000	0.000
295	A	321	GLY	0	0.017	0.001	36.167	-0.135	-0.135	0.000	0.000	0.000	0.000
296	A	322	ARG	1	0.788	0.879	35.680	8.760	8.760	0.000	0.000	0.000	0.000
297	A	323	PRO	0	-0.017	-0.004	32.954	-0.226	-0.226	0.000	0.000	0.000	0.000
298	A	324	PHE	0	0.029	-0.013	30.470	-0.294	-0.294	0.000	0.000	0.000	0.000
299	A	325	GLY	0	-0.001	0.019	32.956	-0.118	-0.118	0.000	0.000	0.000	0.000
300	A	326	ASP	-1	-0.862	-0.920	34.492	-8.457	-8.457	0.000	0.000	0.000	0.000
301	A	327	GLY	0	0.039	0.036	34.084	-0.078	-0.078	0.000	0.000	0.000	0.000
302	A	328	THR	0	-0.110	-0.066	34.564	0.290	0.290	0.000	0.000	0.000	0.000
303	A	329	PRO	0	0.018	0.014	33.719	-0.299	-0.299	0.000	0.000	0.000	0.000
304	A	330	PRO	0	-0.013	0.015	30.494	0.166	0.166	0.000	0.000	0.000	0.000
305	A	331	GLY	0	0.041	0.018	33.487	0.207	0.207	0.000	0.000	0.000	0.000
306	A	332	PRO	0	-0.004	-0.002	33.636	-0.270	-0.270	0.000	0.000	0.000	0.000
307	A	333	PRO	0	0.011	0.002	30.041	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	334	ILE	0	0.047	0.040	29.859	0.378	0.378	0.000	0.000	0.000	0.000
309	A	335	ALA	0	0.027	-0.010	32.138	-0.111	-0.111	0.000	0.000	0.000	0.000
310	A	336	ALA	0	-0.017	-0.008	30.606	0.076	0.076	0.000	0.000	0.000	0.000
311	A	337	GLU	-1	-0.821	-0.895	27.169	-11.461	-11.461	0.000	0.000	0.000	0.000
312	A	338	VAL	0	-0.027	0.012	28.929	-0.151	-0.151	0.000	0.000	0.000	0.000
313	A	339	VAL	0	-0.032	-0.007	27.874	-0.112	-0.112	0.000	0.000	0.000	0.000
314	A	340	PRO	0	0.018	0.006	30.033	0.303	0.303	0.000	0.000	0.000	0.000
315	A	341	ALA	0	0.066	0.014	32.946	-0.061	-0.061	0.000	0.000	0.000	0.000
316	A	342	GLN	0	-0.063	-0.031	33.901	0.020	0.020	0.000	0.000	0.000	0.000
317	A	343	ASN	0	-0.057	-0.029	29.228	0.300	0.300	0.000	0.000	0.000	0.000
318	A	344	TRP	0	-0.016	-0.007	30.064	-0.110	-0.110	0.000	0.000	0.000	0.000
319	A	345	VAL	0	-0.030	-0.008	32.200	0.107	0.107	0.000	0.000	0.000	0.000
320	A	346	PRO	0	-0.034	-0.023	34.568	0.109	0.109	0.000	0.000	0.000	0.000
321	A	347	THR	0	0.011	0.017	38.170	0.050	0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:LYS)