FMO DATABASE

FMODB ID: YYKY2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5062276.861431
FMO2-HF: Nuclear repulsion	4937286.26486
FMO2-HF: Total energy	-124990.596572
FMO2-MP2: Total energy	-125361.966185

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.
-235.978	-236.29	35.091	-19.764	-15.016	-0.186

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 : 0.818 / q_NPA : 0.883

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	-0.064	-0.031	2.608	-27.473	-22.222	0.528	-2.922	-2.858	-0.010
4	A	30	GLU	-1	-0.740	-0.867	1.676	-157.588	-164.638	31.998	-15.645	-9.303	-0.183
5	A	31	THR	0	-0.058	-0.005	5.559	4.474	4.474	0.000	0.000	0.000	0.000
6	A	32	ARG	1	0.774	0.845	8.515	23.829	23.829	0.000	0.000	0.000	0.000
7	A	33	ILE	0	-0.012	-0.001	11.596	0.946	0.946	0.000	0.000	0.000	0.000
8	A	34	THR	0	-0.085	-0.063	14.897	0.013	0.013	0.000	0.000	0.000	0.000
9	A	35	ALA	0	0.033	-0.004	17.201	0.492	0.492	0.000	0.000	0.000	0.000
10	A	36	ASP	-1	-0.791	-0.873	17.932	-17.208	-17.208	0.000	0.000	0.000	0.000
11	A	37	GLY	0	0.028	0.008	17.990	0.250	0.250	0.000	0.000	0.000	0.000
12	A	38	ARG	1	0.768	0.870	13.659	19.255	19.255	0.000	0.000	0.000	0.000
13	A	39	ASP	-1	-0.865	-0.934	10.971	-27.999	-27.999	0.000	0.000	0.000	0.000
14	A	40	GLY	0	-0.033	-0.016	13.515	-0.619	-0.619	0.000	0.000	0.000	0.000
15	A	41	TYR	0	-0.052	-0.032	12.799	-0.173	-0.173	0.000	0.000	0.000	0.000
16	A	42	PRO	0	0.052	0.029	16.794	-0.580	-0.580	0.000	0.000	0.000	0.000
17	A	43	VAL	0	-0.018	0.014	19.613	0.003	0.003	0.000	0.000	0.000	0.000
18	A	44	GLU	-1	-0.849	-0.930	21.126	-12.733	-12.733	0.000	0.000	0.000	0.000
19	A	45	PRO	0	0.012	0.010	23.717	-0.395	-0.395	0.000	0.000	0.000	0.000
20	A	46	GLY	0	-0.024	-0.008	25.834	0.229	0.229	0.000	0.000	0.000	0.000
21	A	47	ARG	1	0.767	0.877	19.165	15.697	15.697	0.000	0.000	0.000	0.000
22	A	48	TYR	0	-0.022	-0.037	17.257	-0.814	-0.814	0.000	0.000	0.000	0.000
23	A	49	ARG	1	0.853	0.902	19.426	14.207	14.207	0.000	0.000	0.000	0.000
24	A	50	LEU	0	-0.050	-0.006	16.975	-1.113	-1.113	0.000	0.000	0.000	0.000
25	A	51	ILE	0	0.007	0.004	16.616	0.954	0.954	0.000	0.000	0.000	0.000
26	A	52	ALA	0	0.043	0.001	16.087	-1.286	-1.286	0.000	0.000	0.000	0.000
27	A	53	ALA	0	0.049	0.022	17.401	0.502	0.502	0.000	0.000	0.000	0.000
28	A	54	ARG	1	0.855	0.930	18.621	11.384	11.384	0.000	0.000	0.000	0.000
29	A	55	ALA	0	0.032	0.024	18.953	0.125	0.125	0.000	0.000	0.000	0.000
30	A	56	CYS	0	-0.019	0.023	12.857	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	57	PRO	0	0.029	0.012	14.427	0.041	0.041	0.000	0.000	0.000	0.000
32	A	58	TRP	0	0.029	-0.005	10.538	0.215	0.215	0.000	0.000	0.000	0.000
33	A	59	ALA	0	0.035	-0.001	13.268	-0.070	-0.070	0.000	0.000	0.000	0.000
34	A	60	ASN	0	0.053	0.023	15.168	0.725	0.725	0.000	0.000	0.000	0.000
35	A	61	ARG	1	0.881	0.963	13.030	18.637	18.637	0.000	0.000	0.000	0.000
36	A	62	THR	0	0.045	0.019	15.284	0.355	0.355	0.000	0.000	0.000	0.000
37	A	63	LEU	0	-0.050	-0.010	17.660	0.471	0.471	0.000	0.000	0.000	0.000
38	A	64	ILE	0	-0.014	0.005	20.802	0.418	0.418	0.000	0.000	0.000	0.000
39	A	65	VAL	0	0.025	0.014	19.258	0.495	0.495	0.000	0.000	0.000	0.000
40	A	66	ARG	1	0.794	0.871	21.360	13.317	13.317	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.734	0.862	23.006	10.999	10.999	0.000	0.000	0.000	0.000
42	A	68	LEU	0	-0.027	-0.018	24.157	0.501	0.501	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.016	-0.003	23.056	0.436	0.436	0.000	0.000	0.000	0.000
44	A	70	GLY	0	-0.008	0.012	26.997	0.165	0.165	0.000	0.000	0.000	0.000
45	A	71	LEU	0	0.021	0.009	22.753	0.008	0.008	0.000	0.000	0.000	0.000
46	A	72	GLU	-1	-0.853	-0.951	25.966	-11.442	-11.442	0.000	0.000	0.000	0.000
47	A	73	ASN	0	-0.046	-0.025	27.579	-0.334	-0.334	0.000	0.000	0.000	0.000
48	A	74	VAL	0	-0.006	0.006	25.538	0.125	0.125	0.000	0.000	0.000	0.000
49	A	75	LEU	0	-0.004	0.022	19.904	-0.473	-0.473	0.000	0.000	0.000	0.000
50	A	76	SER	0	0.029	0.023	23.965	0.243	0.243	0.000	0.000	0.000	0.000
51	A	77	LEU	0	0.010	0.003	21.232	-0.780	-0.780	0.000	0.000	0.000	0.000
52	A	78	GLY	0	0.022	0.016	21.666	0.646	0.646	0.000	0.000	0.000	0.000
53	A	79	LEU	0	-0.037	-0.039	20.970	-0.585	-0.585	0.000	0.000	0.000	0.000
54	A	80	CYS	0	-0.018	0.004	18.758	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	81	GLY	0	0.019	0.017	20.863	0.267	0.267	0.000	0.000	0.000	0.000
56	A	82	PRO	0	-0.049	-0.027	20.532	-0.623	-0.623	0.000	0.000	0.000	0.000
57	A	83	THR	0	0.009	-0.004	20.359	-0.207	-0.207	0.000	0.000	0.000	0.000
58	A	84	HIS	0	0.000	0.004	16.518	-0.504	-0.504	0.000	0.000	0.000	0.000
59	A	85	ASP	-1	-0.798	-0.884	19.659	-13.482	-13.482	0.000	0.000	0.000	0.000
60	A	86	LYS	1	0.949	0.958	15.940	14.630	14.630	0.000	0.000	0.000	0.000
61	A	87	ASN	0	-0.154	-0.087	15.229	-1.351	-1.351	0.000	0.000	0.000	0.000
62	A	88	SER	0	-0.040	-0.029	12.553	-0.353	-0.353	0.000	0.000	0.000	0.000
63	A	89	TRP	0	0.005	0.000	12.762	1.176	1.176	0.000	0.000	0.000	0.000
64	A	90	THR	0	0.017	-0.031	16.977	-0.484	-0.484	0.000	0.000	0.000	0.000
65	A	91	PHE	0	0.003	-0.013	19.390	-0.361	-0.361	0.000	0.000	0.000	0.000
66	A	92	ASP	-1	-0.816	-0.900	23.253	-11.276	-11.276	0.000	0.000	0.000	0.000
67	A	93	LEU	0	-0.073	-0.021	24.990	0.424	0.424	0.000	0.000	0.000	0.000
68	A	94	ASP	-1	-0.899	-0.934	25.611	-11.368	-11.368	0.000	0.000	0.000	0.000
69	A	95	PRO	0	-0.005	-0.020	28.683	0.165	0.165	0.000	0.000	0.000	0.000
70	A	96	GLY	0	-0.023	-0.010	30.599	-0.165	-0.165	0.000	0.000	0.000	0.000
71	A	97	GLY	0	-0.028	-0.003	27.744	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	98	VAL	0	-0.033	-0.029	25.553	-0.391	-0.391	0.000	0.000	0.000	0.000
73	A	99	ASP	-1	-0.788	-0.876	23.113	-13.205	-13.205	0.000	0.000	0.000	0.000
74	A	100	PRO	0	-0.010	-0.004	25.267	0.120	0.120	0.000	0.000	0.000	0.000
75	A	101	VAL	0	-0.053	-0.036	24.484	0.226	0.226	0.000	0.000	0.000	0.000
76	A	102	LEU	0	-0.039	-0.025	19.904	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	103	GLY	0	0.021	0.022	24.003	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	104	ILE	0	-0.052	-0.018	19.413	0.097	0.097	0.000	0.000	0.000	0.000
79	A	105	PRO	0	0.048	0.033	23.018	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	106	ARG	1	0.866	0.903	18.896	14.949	14.949	0.000	0.000	0.000	0.000
81	A	107	LEU	0	0.032	0.019	14.051	-0.267	-0.267	0.000	0.000	0.000	0.000
82	A	108	LYS	1	0.825	0.892	12.574	19.488	19.488	0.000	0.000	0.000	0.000
83	A	109	ASP	-1	-0.775	-0.876	15.264	-15.863	-15.863	0.000	0.000	0.000	0.000
84	A	110	ALA	0	0.046	0.033	15.857	-0.144	-0.144	0.000	0.000	0.000	0.000
85	A	111	TYR	0	-0.047	-0.043	8.625	-2.194	-2.194	0.000	0.000	0.000	0.000
86	A	112	GLU	-1	-0.808	-0.893	12.667	-21.190	-21.190	0.000	0.000	0.000	0.000
87	A	113	LYS	1	0.770	0.890	14.920	16.529	16.529	0.000	0.000	0.000	0.000
88	A	114	ARG	1	0.851	0.929	9.355	29.274	29.274	0.000	0.000	0.000	0.000
89	A	115	PHE	0	-0.045	-0.033	7.931	-1.350	-1.350	0.000	0.000	0.000	0.000
90	A	116	PRO	0	0.048	0.020	12.205	-0.086	-0.086	0.000	0.000	0.000	0.000
91	A	117	GLY	0	0.001	0.007	13.157	1.026	1.026	0.000	0.000	0.000	0.000
92	A	118	TYR	0	-0.052	-0.017	6.236	-3.966	-3.966	0.000	0.000	0.000	0.000
93	A	119	PRO	0	0.000	-0.005	7.102	0.725	0.725	0.000	0.000	0.000	0.000
94	A	120	LYS	1	0.834	0.922	2.121	56.642	58.129	2.565	-1.197	-2.855	0.007
95	A	121	GLY	0	0.031	0.015	5.354	2.528	2.528	0.000	0.000	0.000	0.000
96	A	122	ILE	0	-0.007	0.009	7.005	-2.376	-2.376	0.000	0.000	0.000	0.000
97	A	123	THR	0	0.024	0.023	6.808	2.683	2.683	0.000	0.000	0.000	0.000
98	A	124	VAL	0	0.021	0.052	9.928	0.018	0.018	0.000	0.000	0.000	0.000
99	A	125	PRO	0	-0.018	-0.031	11.035	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	126	ALA	0	-0.012	-0.010	11.499	-2.244	-2.244	0.000	0.000	0.000	0.000
101	A	127	VAL	0	0.009	0.017	13.346	1.936	1.936	0.000	0.000	0.000	0.000
102	A	128	VAL	0	-0.001	-0.001	14.209	-1.515	-1.515	0.000	0.000	0.000	0.000
103	A	129	GLU	-1	-0.775	-0.876	16.632	-16.398	-16.398	0.000	0.000	0.000	0.000
104	A	130	ILE	0	-0.008	-0.015	18.468	0.059	0.059	0.000	0.000	0.000	0.000
105	A	131	ALA	0	-0.011	-0.003	21.879	0.249	0.249	0.000	0.000	0.000	0.000
106	A	132	THR	0	-0.002	0.006	17.843	0.543	0.543	0.000	0.000	0.000	0.000
107	A	133	GLY	0	0.027	0.012	19.613	0.051	0.051	0.000	0.000	0.000	0.000
108	A	134	GLU	-1	-0.893	-0.935	14.470	-19.779	-19.779	0.000	0.000	0.000	0.000
109	A	135	VAL	0	-0.029	-0.020	10.468	0.174	0.174	0.000	0.000	0.000	0.000
110	A	136	VAL	0	0.017	0.018	11.848	-1.446	-1.446	0.000	0.000	0.000	0.000
111	A	137	THR	0	0.046	0.008	8.896	-3.151	-3.151	0.000	0.000	0.000	0.000
112	A	138	ASN	0	0.004	-0.021	6.741	-1.652	-1.652	0.000	0.000	0.000	0.000
113	A	139	ASP	-1	-0.863	-0.931	6.145	-44.702	-44.702	0.000	0.000	0.000	0.000
114	A	140	PHE	0	0.013	-0.009	7.381	2.981	2.981	0.000	0.000	0.000	0.000
115	A	141	PRO	0	-0.037	-0.015	8.392	2.483	2.483	0.000	0.000	0.000	0.000
116	A	142	GLN	0	0.010	0.001	9.941	1.092	1.092	0.000	0.000	0.000	0.000
117	A	143	ILE	0	-0.016	-0.008	11.489	2.106	2.106	0.000	0.000	0.000	0.000
118	A	144	THR	0	-0.073	-0.059	13.717	0.924	0.924	0.000	0.000	0.000	0.000
119	A	145	ILE	0	0.008	0.007	15.087	1.354	1.354	0.000	0.000	0.000	0.000
120	A	146	ASP	-1	-0.718	-0.835	13.665	-21.986	-21.986	0.000	0.000	0.000	0.000
121	A	147	PHE	0	-0.048	-0.024	16.835	0.852	0.852	0.000	0.000	0.000	0.000
122	A	148	SER	0	0.025	0.007	19.699	1.133	1.133	0.000	0.000	0.000	0.000
123	A	149	LEU	0	-0.053	-0.025	18.260	0.713	0.713	0.000	0.000	0.000	0.000
124	A	150	GLU	-1	-0.785	-0.828	16.990	-17.502	-17.502	0.000	0.000	0.000	0.000
125	A	151	TRP	0	-0.024	-0.025	18.362	0.785	0.785	0.000	0.000	0.000	0.000
126	A	152	THR	0	0.007	0.009	22.699	0.699	0.699	0.000	0.000	0.000	0.000
127	A	153	ALA	0	-0.006	-0.008	25.387	0.434	0.434	0.000	0.000	0.000	0.000
128	A	154	TYR	0	-0.032	-0.030	25.259	0.520	0.520	0.000	0.000	0.000	0.000
129	A	155	HIS	0	-0.056	-0.013	23.647	0.433	0.433	0.000	0.000	0.000	0.000
130	A	156	ARG	1	0.807	0.909	28.471	10.555	10.555	0.000	0.000	0.000	0.000
131	A	157	ASP	-1	-0.866	-0.941	31.791	-9.252	-9.252	0.000	0.000	0.000	0.000
132	A	158	GLY	0	-0.021	-0.015	34.126	0.092	0.092	0.000	0.000	0.000	0.000
133	A	159	ALA	0	-0.015	0.000	28.544	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	160	PRO	0	0.009	0.013	27.279	0.151	0.151	0.000	0.000	0.000	0.000
135	A	161	GLN	0	-0.009	-0.006	26.933	-0.757	-0.757	0.000	0.000	0.000	0.000
136	A	162	LEU	0	0.031	0.016	22.564	0.102	0.102	0.000	0.000	0.000	0.000
137	A	163	TYR	0	-0.014	-0.052	18.238	-0.370	-0.370	0.000	0.000	0.000	0.000
138	A	164	PRO	0	0.029	0.024	23.098	-0.293	-0.293	0.000	0.000	0.000	0.000
139	A	165	GLU	-1	-0.846	-0.922	24.240	-13.140	-13.140	0.000	0.000	0.000	0.000
140	A	166	HIS	0	-0.017	-0.017	25.303	-0.403	-0.403	0.000	0.000	0.000	0.000
141	A	167	LEU	0	0.022	0.010	26.006	0.268	0.268	0.000	0.000	0.000	0.000
142	A	168	ARG	1	0.842	0.935	20.324	14.284	14.284	0.000	0.000	0.000	0.000
143	A	169	ALA	0	0.028	0.024	21.357	-0.509	-0.509	0.000	0.000	0.000	0.000
144	A	170	GLU	-1	-0.803	-0.887	22.174	-11.391	-11.391	0.000	0.000	0.000	0.000
145	A	171	ILE	0	-0.010	-0.018	19.638	-0.168	-0.168	0.000	0.000	0.000	0.000
146	A	172	ASP	-1	-0.848	-0.903	17.569	-18.014	-18.014	0.000	0.000	0.000	0.000
147	A	173	GLU	-1	-0.991	-0.989	17.867	-13.257	-13.257	0.000	0.000	0.000	0.000
148	A	174	VAL	0	0.013	0.005	19.712	-0.100	-0.100	0.000	0.000	0.000	0.000
149	A	175	SER	0	-0.019	-0.030	16.316	-0.094	-0.094	0.000	0.000	0.000	0.000
150	A	176	LYS	1	0.916	0.977	13.976	18.296	18.296	0.000	0.000	0.000	0.000
151	A	177	GLY	0	0.027	0.016	15.670	-0.190	-0.190	0.000	0.000	0.000	0.000
152	A	178	ILE	0	0.041	0.008	17.575	0.074	0.074	0.000	0.000	0.000	0.000
153	A	179	TYR	0	-0.014	-0.001	7.964	0.004	0.004	0.000	0.000	0.000	0.000
154	A	180	THR	0	-0.026	-0.048	12.609	-0.256	-0.256	0.000	0.000	0.000	0.000
155	A	181	GLU	-1	-0.759	-0.821	14.490	-14.165	-14.165	0.000	0.000	0.000	0.000
156	A	182	VAL	0	0.019	0.009	17.098	0.499	0.499	0.000	0.000	0.000	0.000
157	A	183	ASN	0	-0.079	-0.049	14.024	-0.595	-0.595	0.000	0.000	0.000	0.000
158	A	184	ASN	0	-0.032	-0.026	9.986	0.668	0.668	0.000	0.000	0.000	0.000
159	A	185	GLY	0	0.043	0.029	13.547	0.083	0.083	0.000	0.000	0.000	0.000
160	A	186	VAL	0	0.027	0.004	16.897	0.359	0.359	0.000	0.000	0.000	0.000
161	A	187	TYR	0	-0.001	-0.001	13.621	0.421	0.421	0.000	0.000	0.000	0.000
162	A	188	ARG	1	0.815	0.920	13.945	15.687	15.687	0.000	0.000	0.000	0.000
163	A	189	CYS	0	0.016	0.015	16.159	0.320	0.320	0.000	0.000	0.000	0.000
164	A	190	GLY	0	0.019	0.006	19.118	0.343	0.343	0.000	0.000	0.000	0.000
165	A	191	PHE	0	-0.053	-0.037	13.905	0.086	0.086	0.000	0.000	0.000	0.000
166	A	192	ALA	0	-0.030	0.012	17.351	-0.240	-0.240	0.000	0.000	0.000	0.000
167	A	193	GLY	0	0.005	0.001	19.121	0.278	0.278	0.000	0.000	0.000	0.000
168	A	194	SER	0	-0.032	-0.035	20.533	0.239	0.239	0.000	0.000	0.000	0.000
169	A	195	GLN	0	-0.027	-0.015	23.503	-0.163	-0.163	0.000	0.000	0.000	0.000
170	A	196	ASP	-1	-0.853	-0.916	25.067	-10.001	-10.001	0.000	0.000	0.000	0.000
171	A	197	ALA	0	-0.053	-0.029	19.878	-0.219	-0.219	0.000	0.000	0.000	0.000
172	A	198	TYR	0	-0.063	-0.059	21.485	-0.254	-0.254	0.000	0.000	0.000	0.000
173	A	199	ASP	-1	-0.808	-0.900	22.790	-9.810	-9.810	0.000	0.000	0.000	0.000
174	A	200	ALA	0	-0.012	0.005	21.824	0.007	0.007	0.000	0.000	0.000	0.000
175	A	201	ALA	0	-0.071	-0.041	19.339	-0.192	-0.192	0.000	0.000	0.000	0.000
176	A	202	TYR	0	0.049	0.013	20.826	-0.062	-0.062	0.000	0.000	0.000	0.000
177	A	203	ASP	-1	-0.860	-0.928	23.920	-9.865	-9.865	0.000	0.000	0.000	0.000
178	A	204	ARG	1	0.751	0.847	16.538	14.071	14.071	0.000	0.000	0.000	0.000
179	A	205	LEU	0	-0.012	-0.001	20.145	-0.126	-0.126	0.000	0.000	0.000	0.000
180	A	206	PHE	0	-0.013	-0.024	22.251	0.059	0.059	0.000	0.000	0.000	0.000
181	A	207	THR	0	0.006	0.006	25.079	0.333	0.333	0.000	0.000	0.000	0.000
182	A	208	LYS	1	0.803	0.888	20.598	12.618	12.618	0.000	0.000	0.000	0.000
183	A	209	LEU	0	-0.003	0.002	23.308	0.062	0.062	0.000	0.000	0.000	0.000
184	A	210	ASP	-1	-0.774	-0.836	25.815	-9.086	-9.086	0.000	0.000	0.000	0.000
185	A	211	GLU	-1	-0.843	-0.894	24.672	-11.560	-11.560	0.000	0.000	0.000	0.000
186	A	212	LEU	0	-0.037	-0.038	22.445	0.069	0.069	0.000	0.000	0.000	0.000
187	A	213	SER	0	-0.024	-0.036	27.064	0.203	0.203	0.000	0.000	0.000	0.000
188	A	214	GLU	-1	-0.903	-0.946	30.334	-8.281	-8.281	0.000	0.000	0.000	0.000
189	A	215	ARG	1	0.799	0.876	26.791	11.110	11.110	0.000	0.000	0.000	0.000
190	A	216	LEU	0	-0.038	-0.021	26.967	0.114	0.114	0.000	0.000	0.000	0.000
191	A	217	ALA	0	-0.010	0.007	31.216	0.182	0.182	0.000	0.000	0.000	0.000
192	A	218	GLN	0	-0.060	-0.029	34.063	0.243	0.243	0.000	0.000	0.000	0.000
193	A	219	GLN	0	-0.013	0.009	30.263	0.004	0.004	0.000	0.000	0.000	0.000
194	A	220	ARG	1	0.847	0.910	32.627	8.567	8.567	0.000	0.000	0.000	0.000
195	A	221	TYR	0	0.005	-0.020	28.190	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	222	LEU	0	-0.021	-0.010	22.754	0.101	0.101	0.000	0.000	0.000	0.000
197	A	223	VAL	0	0.030	0.011	24.055	0.003	0.003	0.000	0.000	0.000	0.000
198	A	224	GLY	0	0.027	0.032	27.200	-0.043	-0.043	0.000	0.000	0.000	0.000
199	A	225	ASP	-1	-0.826	-0.915	30.548	-8.825	-8.825	0.000	0.000	0.000	0.000
200	A	226	THR	0	-0.047	-0.022	29.399	0.240	0.240	0.000	0.000	0.000	0.000
201	A	227	ILE	0	-0.008	0.018	25.832	-0.252	-0.252	0.000	0.000	0.000	0.000
202	A	228	THR	0	-0.017	-0.008	23.859	-0.301	-0.301	0.000	0.000	0.000	0.000
203	A	229	GLU	-1	-0.745	-0.864	17.096	-17.060	-17.060	0.000	0.000	0.000	0.000
204	A	230	ALA	0	-0.020	-0.003	19.637	-0.453	-0.453	0.000	0.000	0.000	0.000
205	A	231	ASP	-1	-0.700	-0.851	20.693	-11.691	-11.691	0.000	0.000	0.000	0.000
206	A	232	VAL	0	0.006	0.014	19.286	0.078	0.078	0.000	0.000	0.000	0.000
207	A	233	ARG	1	0.804	0.891	14.695	18.574	18.574	0.000	0.000	0.000	0.000
208	A	234	LEU	0	0.033	0.028	17.888	-0.337	-0.337	0.000	0.000	0.000	0.000
209	A	235	PHE	0	0.039	0.023	20.414	0.248	0.248	0.000	0.000	0.000	0.000
210	A	236	THR	0	0.009	0.006	17.615	0.042	0.042	0.000	0.000	0.000	0.000
211	A	237	THR	0	-0.023	-0.004	17.439	-0.247	-0.247	0.000	0.000	0.000	0.000
212	A	238	LEU	0	0.042	0.022	19.776	0.349	0.349	0.000	0.000	0.000	0.000
213	A	239	ALA	0	-0.002	0.004	22.648	0.392	0.392	0.000	0.000	0.000	0.000
214	A	240	ARG	1	0.769	0.857	19.039	13.847	13.847	0.000	0.000	0.000	0.000
215	A	241	PHE	0	-0.021	0.005	22.784	0.044	0.044	0.000	0.000	0.000	0.000
216	A	242	ASP	-1	-0.722	-0.860	24.239	-9.250	-9.250	0.000	0.000	0.000	0.000
217	A	243	ALA	0	-0.071	-0.027	25.412	0.193	0.193	0.000	0.000	0.000	0.000
218	A	244	VAL	0	-0.022	-0.016	21.073	0.120	0.120	0.000	0.000	0.000	0.000
219	A	245	TYR	0	0.007	-0.008	17.562	0.073	0.073	0.000	0.000	0.000	0.000
220	A	246	HIS	0	0.034	0.026	22.719	0.162	0.162	0.000	0.000	0.000	0.000
221	A	247	GLY	0	-0.014	-0.004	26.254	0.230	0.230	0.000	0.000	0.000	0.000
222	A	248	HIS	0	-0.001	0.001	20.472	0.367	0.367	0.000	0.000	0.000	0.000
223	A	249	PHE	0	-0.030	-0.023	17.085	-0.132	-0.132	0.000	0.000	0.000	0.000
224	A	250	LYS	1	0.927	0.975	22.438	10.494	10.494	0.000	0.000	0.000	0.000
225	A	251	CYS	0	-0.030	0.021	22.158	-0.080	-0.080	0.000	0.000	0.000	0.000
226	A	252	ASN	0	0.031	-0.026	24.917	-0.084	-0.084	0.000	0.000	0.000	0.000
227	A	253	ARG	1	0.820	0.911	28.393	9.524	9.524	0.000	0.000	0.000	0.000
228	A	254	SER	0	0.021	0.000	29.847	0.288	0.288	0.000	0.000	0.000	0.000
229	A	255	LYS	1	0.851	0.904	29.573	8.292	8.292	0.000	0.000	0.000	0.000
230	A	256	LEU	0	0.005	-0.004	26.632	0.091	0.091	0.000	0.000	0.000	0.000
231	A	257	SER	0	0.010	-0.010	29.669	0.118	0.118	0.000	0.000	0.000	0.000
232	A	258	GLU	-1	-0.954	-0.966	32.824	-7.897	-7.897	0.000	0.000	0.000	0.000
233	A	259	MET	0	-0.017	0.011	27.410	0.070	0.070	0.000	0.000	0.000	0.000
234	A	260	PRO	0	0.001	-0.005	32.596	-0.173	-0.173	0.000	0.000	0.000	0.000
235	A	261	VAL	0	0.036	0.027	31.698	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	262	LEU	0	0.032	0.021	26.845	-0.139	-0.139	0.000	0.000	0.000	0.000
237	A	263	TRP	0	0.002	0.006	29.444	-0.254	-0.254	0.000	0.000	0.000	0.000
238	A	264	ALA	0	-0.026	-0.013	31.524	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	265	TYR	0	-0.016	-0.036	25.271	-0.135	-0.135	0.000	0.000	0.000	0.000
240	A	266	ALA	0	-0.003	-0.008	27.833	-0.160	-0.160	0.000	0.000	0.000	0.000
241	A	267	ARG	1	0.830	0.903	28.784	8.114	8.114	0.000	0.000	0.000	0.000
242	A	268	ASP	-1	-0.752	-0.840	31.732	-9.026	-9.026	0.000	0.000	0.000	0.000
243	A	269	LEU	0	0.018	0.021	25.460	-0.050	-0.050	0.000	0.000	0.000	0.000
244	A	270	PHE	0	-0.066	-0.029	27.820	-0.090	-0.090	0.000	0.000	0.000	0.000
245	A	271	GLN	0	-0.059	-0.064	29.456	0.098	0.098	0.000	0.000	0.000	0.000
246	A	272	THR	0	-0.026	0.001	29.866	0.263	0.263	0.000	0.000	0.000	0.000
247	A	273	PRO	0	-0.024	-0.027	30.063	-0.276	-0.276	0.000	0.000	0.000	0.000
248	A	274	GLY	0	0.049	0.006	27.763	-0.186	-0.186	0.000	0.000	0.000	0.000
249	A	275	PHE	0	0.044	0.016	24.054	-0.625	-0.625	0.000	0.000	0.000	0.000
250	A	276	GLY	0	0.079	0.045	26.125	-0.239	-0.239	0.000	0.000	0.000	0.000
251	A	277	ASP	-1	-0.826	-0.885	28.513	-10.387	-10.387	0.000	0.000	0.000	0.000
252	A	278	THR	0	-0.021	-0.027	23.740	-0.274	-0.274	0.000	0.000	0.000	0.000
253	A	279	THR	0	-0.050	-0.025	24.239	-0.557	-0.557	0.000	0.000	0.000	0.000
254	A	280	ASP	-1	-0.734	-0.860	24.741	-10.127	-10.127	0.000	0.000	0.000	0.000
255	A	281	PHE	0	0.070	0.015	25.281	-0.326	-0.326	0.000	0.000	0.000	0.000
256	A	282	THR	0	-0.030	0.002	26.937	0.005	0.005	0.000	0.000	0.000	0.000
257	A	283	GLN	0	0.011	-0.028	23.590	-0.474	-0.474	0.000	0.000	0.000	0.000
258	A	284	ILE	0	-0.020	-0.002	21.489	-0.435	-0.435	0.000	0.000	0.000	0.000
259	A	285	LYS	1	0.827	0.911	22.458	9.126	9.126	0.000	0.000	0.000	0.000
260	A	286	GLN	0	0.014	-0.005	24.325	-0.281	-0.281	0.000	0.000	0.000	0.000
261	A	287	HIS	0	-0.035	-0.009	16.473	-0.461	-0.461	0.000	0.000	0.000	0.000
262	A	288	TYR	0	-0.009	-0.007	16.122	-0.160	-0.160	0.000	0.000	0.000	0.000
263	A	289	TYR	0	-0.048	-0.035	20.853	0.069	0.069	0.000	0.000	0.000	0.000
264	A	290	ILE	0	0.028	0.014	23.640	0.260	0.260	0.000	0.000	0.000	0.000
265	A	291	VAL	0	-0.010	0.015	17.505	0.095	0.095	0.000	0.000	0.000	0.000
266	A	292	HIS	0	0.018	0.015	15.983	0.213	0.213	0.000	0.000	0.000	0.000
267	A	293	SER	0	0.036	-0.004	20.123	0.217	0.217	0.000	0.000	0.000	0.000
268	A	294	ASP	-1	-0.930	-0.960	19.458	-12.187	-12.187	0.000	0.000	0.000	0.000
269	A	295	ILE	0	-0.057	-0.012	18.939	0.290	0.290	0.000	0.000	0.000	0.000
270	A	296	ASN	0	-0.100	-0.062	22.885	0.697	0.697	0.000	0.000	0.000	0.000
271	A	297	PRO	0	0.061	0.035	25.593	0.004	0.004	0.000	0.000	0.000	0.000
272	A	298	THR	0	-0.051	-0.028	27.158	0.143	0.143	0.000	0.000	0.000	0.000
273	A	299	GLN	0	-0.027	-0.016	24.272	0.375	0.375	0.000	0.000	0.000	0.000
274	A	300	ILE	0	-0.027	0.007	27.720	0.077	0.077	0.000	0.000	0.000	0.000
275	A	301	VAL	0	0.009	-0.003	27.305	-0.212	-0.212	0.000	0.000	0.000	0.000
276	A	302	PRO	0	-0.005	0.015	28.495	0.347	0.347	0.000	0.000	0.000	0.000
277	A	303	LYS	1	1.000	0.982	31.216	7.495	7.495	0.000	0.000	0.000	0.000
278	A	304	GLY	0	-0.017	0.029	33.631	0.071	0.071	0.000	0.000	0.000	0.000
279	A	305	PRO	0	0.037	0.006	30.171	-0.206	-0.206	0.000	0.000	0.000	0.000
280	A	306	ASP	-1	-0.805	-0.892	33.126	-7.710	-7.710	0.000	0.000	0.000	0.000
281	A	307	LEU	0	0.018	0.004	30.278	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	308	ARG	1	0.918	0.929	33.915	7.196	7.196	0.000	0.000	0.000	0.000
283	A	309	ASN	0	-0.033	-0.018	34.035	-0.139	-0.139	0.000	0.000	0.000	0.000
284	A	310	TRP	0	0.061	0.050	26.991	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	311	LEU	0	-0.042	-0.008	33.738	-0.102	-0.102	0.000	0.000	0.000	0.000
286	A	312	THR	0	-0.061	-0.023	36.506	0.202	0.202	0.000	0.000	0.000	0.000
287	A	313	PRO	0	0.033	-0.003	37.316	-0.203	-0.203	0.000	0.000	0.000	0.000
288	A	314	HIS	0	0.001	0.010	35.513	0.083	0.083	0.000	0.000	0.000	0.000
289	A	315	HIS	0	0.031	0.028	37.529	-0.037	-0.037	0.000	0.000	0.000	0.000
290	A	316	ARG	1	0.846	0.923	31.762	8.955	8.955	0.000	0.000	0.000	0.000
291	A	317	GLU	-1	-0.898	-0.962	36.971	-7.831	-7.831	0.000	0.000	0.000	0.000
292	A	318	GLU	-1	-0.958	-0.975	38.956	-7.008	-7.008	0.000	0.000	0.000	0.000
293	A	319	LEU	0	-0.060	-0.020	35.452	0.081	0.081	0.000	0.000	0.000	0.000
294	A	320	GLY	0	-0.047	-0.011	37.861	-0.103	-0.103	0.000	0.000	0.000	0.000
295	A	321	GLY	0	0.013	0.000	35.158	-0.140	-0.140	0.000	0.000	0.000	0.000
296	A	322	ARG	1	0.741	0.851	34.851	9.043	9.043	0.000	0.000	0.000	0.000
297	A	323	PRO	0	0.000	-0.007	31.953	-0.244	-0.244	0.000	0.000	0.000	0.000
298	A	324	PHE	0	0.039	-0.004	29.646	-0.330	-0.330	0.000	0.000	0.000	0.000
299	A	325	GLY	0	-0.009	0.011	32.370	-0.140	-0.140	0.000	0.000	0.000	0.000
300	A	326	ASP	-1	-0.864	-0.927	34.040	-8.741	-8.741	0.000	0.000	0.000	0.000
301	A	327	GLY	0	0.044	0.043	33.592	-0.081	-0.081	0.000	0.000	0.000	0.000
302	A	328	THR	0	-0.107	-0.068	34.023	0.308	0.308	0.000	0.000	0.000	0.000
303	A	329	PRO	0	0.020	0.014	32.865	-0.314	-0.314	0.000	0.000	0.000	0.000
304	A	330	PRO	0	-0.013	0.017	29.577	0.184	0.184	0.000	0.000	0.000	0.000
305	A	331	GLY	0	0.035	0.017	32.708	0.225	0.225	0.000	0.000	0.000	0.000
306	A	332	PRO	0	0.007	-0.001	32.947	-0.291	-0.291	0.000	0.000	0.000	0.000
307	A	333	PRO	0	-0.009	0.001	29.566	-0.026	-0.026	0.000	0.000	0.000	0.000
308	A	334	ILE	0	0.045	0.029	29.361	0.382	0.382	0.000	0.000	0.000	0.000
309	A	335	ALA	0	0.029	-0.005	31.823	-0.119	-0.119	0.000	0.000	0.000	0.000
310	A	336	ALA	0	-0.022	-0.008	30.573	0.086	0.086	0.000	0.000	0.000	0.000
311	A	337	GLU	-1	-0.801	-0.875	26.850	-12.136	-12.136	0.000	0.000	0.000	0.000
312	A	338	VAL	0	-0.017	0.017	28.645	-0.172	-0.172	0.000	0.000	0.000	0.000
313	A	339	VAL	0	-0.029	-0.004	27.643	-0.110	-0.110	0.000	0.000	0.000	0.000
314	A	340	PRO	0	0.018	0.006	30.106	0.324	0.324	0.000	0.000	0.000	0.000
315	A	341	ALA	0	0.061	0.012	32.858	-0.065	-0.065	0.000	0.000	0.000	0.000
316	A	342	GLN	0	-0.046	-0.024	34.136	0.072	0.072	0.000	0.000	0.000	0.000
317	A	343	ASN	0	-0.071	-0.047	28.902	0.279	0.279	0.000	0.000	0.000	0.000
318	A	344	TRP	0	-0.008	-0.010	29.802	-0.120	-0.120	0.000	0.000	0.000	0.000
319	A	345	VAL	0	-0.036	-0.010	32.000	0.127	0.127	0.000	0.000	0.000	0.000
320	A	346	PRO	0	-0.012	-0.012	34.285	0.100	0.100	0.000	0.000	0.000	0.000
321	A	347	THR	0	0.007	0.013	37.945	0.090	0.090	0.000	0.000	0.000	0.000

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