FMO DATABASE

FMODB ID: 2NYYR

Calculation Name: 3FPP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FPP

Chain ID: A

ChEMBL ID:

UniProt ID: P75830

Base Structure: X-ray

Registration Date: 2023-09-24

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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2639136.254378
FMO2-HF: Nuclear repulsion	2537455.01126
FMO2-HF: Total energy	-101681.243118
FMO2-MP2: Total energy	-101980.00748

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:43:PRO)

Summations of interaction energy for fragment #1(A:43:PRO)

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.
2.422	-19.251	49.296	-12.518	-15.102	-0.025

Interaction energy analysis for fragmet #1(A:43:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.052

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	45	ASP	-1	-0.766	-0.898	3.812	-4.815	-2.174	-0.034	-1.470	-1.137	0.008
4	A	46	LEU	0	-0.013	-0.025	6.921	0.335	0.335	0.000	0.000	0.000	0.000
5	A	47	GLN	0	-0.007	0.009	9.771	-0.077	-0.077	0.000	0.000	0.000	0.000
6	A	48	GLN	0	0.027	0.000	13.133	0.068	0.068	0.000	0.000	0.000	0.000
7	A	49	SER	0	-0.042	-0.029	16.731	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	50	VAL	0	-0.007	0.017	20.161	0.013	0.013	0.000	0.000	0.000	0.000
9	A	51	LEU	0	-0.033	-0.027	23.515	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	52	ALA	0	0.055	0.026	26.639	0.004	0.004	0.000	0.000	0.000	0.000
11	A	53	THR	0	-0.016	0.004	29.887	0.000	0.000	0.000	0.000	0.000	0.000
12	A	54	GLY	0	-0.006	-0.014	33.523	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	55	LYS	1	0.913	0.971	34.744	0.030	0.030	0.000	0.000	0.000	0.000
14	A	56	LEU	0	-0.008	-0.003	37.619	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	57	ASP	-1	-0.933	-0.976	39.441	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	58	ALA	0	0.078	0.027	41.382	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	59	LEU	0	-0.027	0.012	40.695	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	60	ARG	1	0.934	0.953	43.109	0.039	0.039	0.000	0.000	0.000	0.000
19	A	61	LYS	1	0.998	1.007	46.380	0.026	0.026	0.000	0.000	0.000	0.000
20	A	62	VAL	0	-0.027	-0.015	48.717	0.000	0.000	0.000	0.000	0.000	0.000
21	A	63	ASP	-1	-0.843	-0.938	52.096	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	64	VAL	0	-0.037	-0.016	55.168	0.000	0.000	0.000	0.000	0.000	0.000
23	A	65	GLY	0	0.067	0.017	58.360	0.001	0.001	0.000	0.000	0.000	0.000
24	A	66	ALA	0	-0.022	-0.006	60.987	0.000	0.000	0.000	0.000	0.000	0.000
25	A	67	GLN	0	-0.018	-0.013	63.482	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	68	VAL	0	0.015	0.011	66.078	0.000	0.000	0.000	0.000	0.000	0.000
27	A	69	SER	0	0.001	0.000	69.101	0.000	0.000	0.000	0.000	0.000	0.000
28	A	70	GLY	0	0.028	0.026	71.568	0.000	0.000	0.000	0.000	0.000	0.000
29	A	71	GLN	0	-0.009	-0.004	72.271	0.000	0.000	0.000	0.000	0.000	0.000
30	A	72	LEU	0	0.020	0.015	66.376	0.000	0.000	0.000	0.000	0.000	0.000
31	A	73	LYS	1	0.909	0.963	70.961	0.012	0.012	0.000	0.000	0.000	0.000
32	A	74	THR	0	0.013	-0.002	70.109	0.000	0.000	0.000	0.000	0.000	0.000
33	A	75	LEU	0	-0.021	0.004	63.672	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	76	SER	0	-0.062	-0.037	65.747	0.000	0.000	0.000	0.000	0.000	0.000
35	A	77	VAL	0	0.012	0.013	60.807	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	78	ALA	0	0.017	0.004	61.590	0.001	0.001	0.000	0.000	0.000	0.000
37	A	79	ILE	0	0.011	-0.024	55.622	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	80	GLY	0	-0.008	0.010	55.565	0.001	0.001	0.000	0.000	0.000	0.000
39	A	81	ASP	-1	-0.934	-0.954	56.638	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	82	LYS	1	0.934	0.958	53.265	0.025	0.025	0.000	0.000	0.000	0.000
41	A	83	VAL	0	0.001	0.008	55.853	0.001	0.001	0.000	0.000	0.000	0.000
42	A	84	LYS	1	0.938	0.951	55.554	0.026	0.026	0.000	0.000	0.000	0.000
43	A	85	LYS	1	0.937	0.962	53.554	0.034	0.034	0.000	0.000	0.000	0.000
44	A	86	ASP	-1	-0.877	-0.934	56.693	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	87	GLN	0	-0.002	0.018	59.965	0.000	0.000	0.000	0.000	0.000	0.000
46	A	88	LEU	0	0.004	-0.027	61.852	0.000	0.000	0.000	0.000	0.000	0.000
47	A	89	LEU	0	0.001	0.007	59.066	0.000	0.000	0.000	0.000	0.000	0.000
48	A	90	GLY	0	0.029	0.012	63.436	0.001	0.001	0.000	0.000	0.000	0.000
49	A	91	VAL	0	-0.057	-0.015	66.622	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	92	ILE	0	-0.028	-0.021	67.395	0.001	0.001	0.000	0.000	0.000	0.000
51	A	93	ASP	-1	-0.932	-1.006	71.254	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	94	PRO	0	0.025	0.019	74.432	0.000	0.000	0.000	0.000	0.000	0.000
53	A	95	GLU	-1	-0.865	-0.944	75.836	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	96	GLN	0	0.000	-0.004	78.613	0.000	0.000	0.000	0.000	0.000	0.000
55	A	97	ALA	0	-0.022	-0.017	75.717	0.000	0.000	0.000	0.000	0.000	0.000
56	A	98	GLU	-1	-0.905	-0.948	77.673	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	99	ASN	0	-0.027	-0.017	79.915	0.000	0.000	0.000	0.000	0.000	0.000
58	A	100	GLN	0	-0.052	-0.014	78.552	0.000	0.000	0.000	0.000	0.000	0.000
59	A	101	ILE	0	0.030	0.018	77.401	0.000	0.000	0.000	0.000	0.000	0.000
60	A	102	LYS	1	0.917	0.966	81.505	0.012	0.012	0.000	0.000	0.000	0.000
61	A	103	GLU	-1	-0.918	-0.963	83.918	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	104	VAL	0	0.025	0.020	81.021	0.000	0.000	0.000	0.000	0.000	0.000
63	A	105	GLU	-1	-0.891	-0.966	82.844	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	106	ALA	0	-0.022	-0.009	85.365	0.000	0.000	0.000	0.000	0.000	0.000
65	A	107	THR	0	0.023	0.008	86.367	0.000	0.000	0.000	0.000	0.000	0.000
66	A	108	LEU	0	-0.056	-0.033	84.083	0.000	0.000	0.000	0.000	0.000	0.000
67	A	109	MET	0	-0.080	-0.051	87.418	0.000	0.000	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.910	-0.944	90.740	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	111	LEU	0	-0.018	-0.037	87.457	0.000	0.000	0.000	0.000	0.000	0.000
70	A	112	ARG	1	0.926	0.973	89.006	0.013	0.013	0.000	0.000	0.000	0.000
71	A	113	ALA	0	0.017	0.016	91.890	0.000	0.000	0.000	0.000	0.000	0.000
72	A	114	GLN	0	0.040	0.043	93.682	0.000	0.000	0.000	0.000	0.000	0.000
73	A	115	ARG	1	0.964	0.998	91.062	0.014	0.014	0.000	0.000	0.000	0.000
74	A	116	GLN	0	-0.030	-0.010	94.513	0.000	0.000	0.000	0.000	0.000	0.000
75	A	117	GLN	0	-0.030	-0.019	97.293	0.000	0.000	0.000	0.000	0.000	0.000
76	A	118	ALA	0	0.000	0.004	96.052	0.000	0.000	0.000	0.000	0.000	0.000
77	A	119	GLU	-1	-0.917	-0.975	95.898	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	120	ALA	0	-0.032	-0.005	98.590	0.000	0.000	0.000	0.000	0.000	0.000
79	A	121	GLU	-1	-0.877	-0.939	100.952	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	122	LEU	0	-0.005	-0.020	96.965	0.000	0.000	0.000	0.000	0.000	0.000
81	A	123	LYS	1	0.917	0.938	100.428	0.011	0.011	0.000	0.000	0.000	0.000
82	A	124	LEU	0	0.004	0.014	103.221	0.000	0.000	0.000	0.000	0.000	0.000
83	A	125	ALA	0	0.037	0.000	103.598	0.000	0.000	0.000	0.000	0.000	0.000
84	A	126	ARG	1	0.970	1.000	98.735	0.012	0.012	0.000	0.000	0.000	0.000
85	A	127	VAL	0	-0.058	-0.022	104.530	0.000	0.000	0.000	0.000	0.000	0.000
86	A	128	THR	0	-0.036	-0.021	107.707	0.000	0.000	0.000	0.000	0.000	0.000
87	A	129	TYR	0	0.104	0.064	104.679	0.000	0.000	0.000	0.000	0.000	0.000
88	A	130	SER	0	0.066	0.023	106.888	0.000	0.000	0.000	0.000	0.000	0.000
89	A	131	ARG	1	0.909	0.953	108.891	0.009	0.009	0.000	0.000	0.000	0.000
90	A	132	GLN	0	0.058	0.013	111.450	0.000	0.000	0.000	0.000	0.000	0.000
91	A	133	GLN	0	0.067	0.047	107.204	0.000	0.000	0.000	0.000	0.000	0.000
92	A	134	ARG	1	0.819	0.903	110.787	0.010	0.010	0.000	0.000	0.000	0.000
93	A	135	LEU	0	-0.093	-0.023	113.500	0.000	0.000	0.000	0.000	0.000	0.000
94	A	136	ALA	0	0.108	0.039	113.056	0.000	0.000	0.000	0.000	0.000	0.000
95	A	137	GLN	0	-0.061	-0.026	111.907	0.000	0.000	0.000	0.000	0.000	0.000
96	A	138	THR	0	-0.041	-0.016	116.140	0.000	0.000	0.000	0.000	0.000	0.000
97	A	139	GLN	0	-0.031	-0.001	118.437	0.000	0.000	0.000	0.000	0.000	0.000
98	A	140	ALA	0	0.046	-0.002	119.069	0.000	0.000	0.000	0.000	0.000	0.000
99	A	141	VAL	0	-0.033	0.014	113.625	0.000	0.000	0.000	0.000	0.000	0.000
100	A	142	SER	0	-0.047	-0.019	116.168	0.000	0.000	0.000	0.000	0.000	0.000
101	A	143	GLN	0	0.012	-0.001	111.467	0.000	0.000	0.000	0.000	0.000	0.000
102	A	144	GLN	0	0.103	0.044	111.648	0.000	0.000	0.000	0.000	0.000	0.000
103	A	145	ASP	-1	-0.861	-0.918	111.056	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	146	LEU	0	-0.013	-0.018	108.493	0.000	0.000	0.000	0.000	0.000	0.000
105	A	147	ASP	-1	-0.921	-0.970	107.362	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	148	ASN	0	-0.058	-0.016	106.503	0.000	0.000	0.000	0.000	0.000	0.000
107	A	149	ALA	0	-0.009	0.007	106.990	0.000	0.000	0.000	0.000	0.000	0.000
108	A	150	ALA	0	-0.008	-0.021	103.708	0.000	0.000	0.000	0.000	0.000	0.000
109	A	151	THR	0	-0.008	-0.031	102.085	0.000	0.000	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.881	-0.927	101.725	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	153	MET	0	-0.071	-0.038	100.056	0.000	0.000	0.000	0.000	0.000	0.000
112	A	154	ALA	0	-0.007	-0.002	97.831	0.000	0.000	0.000	0.000	0.000	0.000
113	A	155	VAL	0	0.023	0.023	97.075	0.000	0.000	0.000	0.000	0.000	0.000
114	A	156	LYS	1	0.886	0.928	97.322	0.010	0.010	0.000	0.000	0.000	0.000
115	A	157	GLN	0	-0.034	-0.012	94.671	0.000	0.000	0.000	0.000	0.000	0.000
116	A	158	ALA	0	-0.041	-0.021	93.009	0.000	0.000	0.000	0.000	0.000	0.000
117	A	159	GLN	0	0.072	0.053	93.246	0.000	0.000	0.000	0.000	0.000	0.000
118	A	160	ILE	0	-0.058	-0.038	90.932	0.000	0.000	0.000	0.000	0.000	0.000
119	A	161	GLY	0	0.003	0.006	89.697	0.000	0.000	0.000	0.000	0.000	0.000
120	A	162	THR	0	-0.014	0.007	88.709	0.000	0.000	0.000	0.000	0.000	0.000
121	A	163	ILE	0	0.062	0.017	88.884	0.000	0.000	0.000	0.000	0.000	0.000
122	A	164	ASP	-1	-0.816	-0.926	87.225	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	165	ALA	0	-0.038	-0.008	84.620	0.000	0.000	0.000	0.000	0.000	0.000
124	A	166	GLN	0	-0.030	-0.026	84.099	0.000	0.000	0.000	0.000	0.000	0.000
125	A	167	ILE	0	-0.014	0.011	85.205	0.000	0.000	0.000	0.000	0.000	0.000
126	A	168	LYS	1	0.908	0.955	81.508	0.015	0.015	0.000	0.000	0.000	0.000
127	A	169	ARG	1	0.939	0.972	80.588	0.014	0.014	0.000	0.000	0.000	0.000
128	A	170	ASN	0	-0.027	-0.045	80.271	0.000	0.000	0.000	0.000	0.000	0.000
129	A	171	GLN	0	0.020	0.030	77.404	0.000	0.000	0.000	0.000	0.000	0.000
130	A	172	ALA	0	0.021	-0.001	76.114	0.000	0.000	0.000	0.000	0.000	0.000
131	A	173	SER	0	-0.029	-0.026	76.699	0.000	0.000	0.000	0.000	0.000	0.000
132	A	174	LEU	0	0.010	0.005	78.589	0.000	0.000	0.000	0.000	0.000	0.000
133	A	175	ASP	-1	-0.906	-0.958	73.896	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	176	THR	0	-0.041	-0.001	73.216	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	ALA	0	-0.012	0.010	73.973	0.000	0.000	0.000	0.000	0.000	0.000
136	A	178	LYS	1	0.952	0.987	73.721	0.018	0.018	0.000	0.000	0.000	0.000
137	A	179	THR	0	0.001	-0.015	69.425	0.000	0.000	0.000	0.000	0.000	0.000
138	A	180	ASN	0	0.075	0.022	69.864	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	181	LEU	0	-0.063	-0.022	71.815	0.000	0.000	0.000	0.000	0.000	0.000
140	A	182	ASP	-1	-0.955	-0.969	68.473	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	183	TYR	0	-0.060	-0.034	65.819	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	184	THR	0	-0.051	0.001	68.459	0.000	0.000	0.000	0.000	0.000	0.000
143	A	185	ARG	1	0.940	0.963	67.617	0.018	0.018	0.000	0.000	0.000	0.000
144	A	186	ILE	0	0.039	0.013	62.723	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	187	VAL	0	-0.005	0.007	61.387	0.000	0.000	0.000	0.000	0.000	0.000
146	A	188	ALA	0	-0.014	-0.007	57.038	0.000	0.000	0.000	0.000	0.000	0.000
147	A	189	PRO	0	0.022	0.020	54.718	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	190	MET	0	-0.107	-0.052	49.784	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	191	ALA	0	-0.004	-0.004	51.917	0.001	0.001	0.000	0.000	0.000	0.000
150	A	192	GLY	0	0.014	0.002	51.049	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	193	GLU	-1	-0.947	-0.978	50.323	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	194	VAL	0	-0.015	0.002	53.244	0.000	0.000	0.000	0.000	0.000	0.000
153	A	195	THR	0	0.004	0.000	51.126	0.000	0.000	0.000	0.000	0.000	0.000
154	A	196	GLN	0	-0.026	-0.034	53.566	0.001	0.001	0.000	0.000	0.000	0.000
155	A	197	ILE	0	0.026	0.031	56.413	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	198	THR	0	-0.071	-0.022	57.947	0.001	0.001	0.000	0.000	0.000	0.000
157	A	199	THR	0	-0.001	0.024	60.784	0.001	0.001	0.000	0.000	0.000	0.000
158	A	200	LEU	0	-0.005	-0.015	63.685	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	201	GLN	0	0.034	0.016	66.447	0.000	0.000	0.000	0.000	0.000	0.000
160	A	202	GLY	0	0.008	0.005	69.596	0.001	0.001	0.000	0.000	0.000	0.000
161	A	203	GLN	0	-0.013	-0.004	67.131	0.000	0.000	0.000	0.000	0.000	0.000
162	A	204	THR	0	-0.027	-0.020	70.906	0.000	0.000	0.000	0.000	0.000	0.000
163	A	205	VAL	0	0.004	0.001	66.864	0.000	0.000	0.000	0.000	0.000	0.000
164	A	206	ILE	0	0.019	-0.003	69.331	0.000	0.000	0.000	0.000	0.000	0.000
165	A	207	ALA	0	0.060	0.013	66.269	0.000	0.000	0.000	0.000	0.000	0.000
166	A	208	ALA	0	-0.063	-0.018	67.256	0.000	0.000	0.000	0.000	0.000	0.000
167	A	209	GLN	0	-0.004	-0.007	67.151	0.000	0.000	0.000	0.000	0.000	0.000
168	A	210	GLN	0	-0.019	-0.023	61.099	0.000	0.000	0.000	0.000	0.000	0.000
169	A	211	ALA	0	0.000	0.021	60.903	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	PRO	0	-0.010	0.004	61.611	0.000	0.000	0.000	0.000	0.000	0.000
171	A	213	ASN	0	0.035	0.018	56.777	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	214	ILE	0	-0.041	0.003	60.530	0.001	0.001	0.000	0.000	0.000	0.000
173	A	215	LEU	0	0.041	-0.006	58.131	0.001	0.001	0.000	0.000	0.000	0.000
174	A	216	THR	0	-0.018	0.017	52.795	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	217	LEU	0	-0.012	-0.014	53.331	0.000	0.000	0.000	0.000	0.000	0.000
176	A	218	ALA	0	0.035	-0.013	48.321	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	219	ASP	-1	-0.892	-0.905	46.397	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	220	MET	0	0.042	0.004	45.348	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	221	SER	0	0.004	-0.024	44.068	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	222	ALA	0	-0.003	0.020	39.733	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	223	MET	0	-0.022	0.006	39.635	0.003	0.003	0.000	0.000	0.000	0.000
182	A	224	LEU	0	-0.033	-0.029	36.599	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	225	VAL	0	0.003	0.016	33.794	0.004	0.004	0.000	0.000	0.000	0.000
184	A	226	LYS	1	0.897	0.962	33.997	0.032	0.032	0.000	0.000	0.000	0.000
185	A	227	ALA	0	0.013	-0.009	30.855	0.005	0.005	0.000	0.000	0.000	0.000
186	A	228	GLN	0	-0.024	-0.001	32.493	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	229	VAL	0	0.021	0.008	26.610	0.003	0.003	0.000	0.000	0.000	0.000
188	A	230	SER	0	-0.005	-0.016	28.871	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	231	GLU	-1	-0.847	-0.938	28.276	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	232	ALA	0	-0.081	-0.025	26.639	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	233	ASP	-1	-0.917	-0.973	23.384	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	234	VAL	0	0.050	0.032	24.683	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	235	ILE	0	-0.031	-0.003	22.779	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	236	HIS	0	0.014	-0.003	20.114	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	237	LEU	0	-0.045	-0.025	21.162	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	238	LYS	1	0.901	0.934	20.375	0.148	0.148	0.000	0.000	0.000	0.000
197	A	239	PRO	0	0.015	-0.006	23.799	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	240	GLY	0	0.035	0.025	24.766	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	241	GLN	0	-0.081	-0.003	19.939	0.000	0.000	0.000	0.000	0.000	0.000
200	A	242	LYS	1	0.863	0.905	17.305	0.249	0.249	0.000	0.000	0.000	0.000
201	A	243	ALA	0	0.088	0.034	23.407	0.007	0.007	0.000	0.000	0.000	0.000
202	A	244	TRP	0	0.021	0.009	23.135	0.006	0.006	0.000	0.000	0.000	0.000
203	A	245	PHE	0	-0.010	-0.027	28.202	0.005	0.005	0.000	0.000	0.000	0.000
204	A	246	THR	0	-0.033	-0.015	31.109	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	247	VAL	0	0.053	0.013	33.804	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	248	LEU	0	-0.022	-0.012	36.927	0.002	0.002	0.000	0.000	0.000	0.000
207	A	249	GLY	0	-0.003	0.007	38.809	0.001	0.001	0.000	0.000	0.000	0.000
208	A	250	ASP	-1	-0.884	-0.932	39.132	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	251	GLN	0	-0.025	-0.014	35.070	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	252	LEU	0	-0.065	-0.066	31.903	0.001	0.001	0.000	0.000	0.000	0.000
211	A	253	THR	0	0.028	0.036	34.389	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	254	ARG	1	0.877	0.927	25.948	0.053	0.053	0.000	0.000	0.000	0.000
213	A	255	TYR	0	0.054	0.067	32.081	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	256	GLU	-1	-0.931	-0.984	27.122	-0.100	-0.100	0.000	0.000	0.000	0.000
215	A	257	GLY	0	0.004	-0.024	28.369	0.007	0.007	0.000	0.000	0.000	0.000
216	A	258	GLN	0	0.015	0.023	25.949	0.006	0.006	0.000	0.000	0.000	0.000
217	A	259	ILE	0	-0.027	-0.037	26.163	0.008	0.008	0.000	0.000	0.000	0.000
218	A	260	LYS	1	0.809	0.907	28.329	0.076	0.076	0.000	0.000	0.000	0.000
219	A	261	ASP	-1	-0.806	-0.894	30.674	-0.060	-0.060	0.000	0.000	0.000	0.000
220	A	262	VAL	0	0.025	0.003	28.900	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	263	LEU	0	-0.050	-0.005	32.203	0.001	0.001	0.000	0.000	0.000	0.000
222	A	264	PRO	0	-0.015	0.000	34.723	0.002	0.002	0.000	0.000	0.000	0.000
223	A	265	THR	0	0.000	-0.011	35.717	0.002	0.002	0.000	0.000	0.000	0.000
224	A	266	PRO	0	-0.007	0.014	35.704	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	267	GLU	-1	-0.877	-0.946	37.345	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	268	LYS	1	0.819	0.937	37.933	0.005	0.005	0.000	0.000	0.000	0.000
227	A	269	VAL	0	0.013	0.001	37.617	0.000	0.000	0.000	0.000	0.000	0.000
228	A	270	ASN	0	-0.029	-0.032	37.510	0.001	0.001	0.000	0.000	0.000	0.000
229	A	271	ASP	-1	-0.889	-0.964	40.506	0.001	0.001	0.000	0.000	0.000	0.000
230	A	272	ALA	0	0.011	0.010	35.138	0.002	0.002	0.000	0.000	0.000	0.000
231	A	273	ILE	0	-0.009	0.015	34.431	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	274	PHE	0	-0.011	0.006	31.793	0.000	0.000	0.000	0.000	0.000	0.000
233	A	275	TYR	0	0.077	0.008	31.216	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	276	TYR	0	-0.046	-0.018	32.400	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	277	ALA	0	0.008	0.018	29.116	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	278	ARG	1	0.838	0.900	31.223	0.057	0.057	0.000	0.000	0.000	0.000
237	A	279	PHE	0	0.052	0.039	30.033	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	280	GLU	-1	-0.924	-0.959	32.175	-0.064	-0.064	0.000	0.000	0.000	0.000
239	A	281	VAL	0	0.005	0.017	33.777	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	282	PRO	0	-0.031	-0.030	35.678	0.004	0.004	0.000	0.000	0.000	0.000
241	A	283	ASN	0	-0.080	-0.041	38.914	0.000	0.000	0.000	0.000	0.000	0.000
242	A	284	PRO	0	-0.028	-0.007	40.920	0.002	0.002	0.000	0.000	0.000	0.000
243	A	285	ASN	0	-0.003	0.005	43.953	0.003	0.003	0.000	0.000	0.000	0.000
244	A	286	GLY	0	-0.010	0.004	45.833	0.000	0.000	0.000	0.000	0.000	0.000
245	A	287	LEU	0	0.006	-0.038	41.698	0.000	0.000	0.000	0.000	0.000	0.000
246	A	288	LEU	0	0.072	0.025	38.512	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	289	ARG	1	0.959	0.967	42.534	0.022	0.022	0.000	0.000	0.000	0.000
248	A	290	LEU	0	0.030	-0.001	43.413	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	291	ASP	-1	-0.901	-0.951	42.609	-0.021	-0.021	0.000	0.000	0.000	0.000
250	A	292	MET	0	-0.058	0.049	40.542	0.001	0.001	0.000	0.000	0.000	0.000
251	A	293	THR	0	0.040	-0.006	38.549	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	294	ALA	0	0.024	0.011	34.700	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	295	GLN	0	-0.015	-0.006	30.981	0.000	0.000	0.000	0.000	0.000	0.000
254	A	296	VAL	0	0.028	0.018	28.168	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	297	HIS	1	0.861	0.936	24.701	0.046	0.046	0.000	0.000	0.000	0.000
256	A	298	ILE	0	0.061	0.078	23.207	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	299	GLN	0	0.040	0.004	17.432	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	300	LEU	0	0.024	0.024	18.207	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	301	THR	0	-0.034	0.005	12.552	-0.042	-0.042	0.000	0.000	0.000	0.000
260	A	302	ASP	-1	-0.920	-0.998	13.360	-0.306	-0.306	0.000	0.000	0.000	0.000
261	A	303	VAL	0	-0.037	0.006	9.749	-0.032	-0.032	0.000	0.000	0.000	0.000
262	A	304	LYS	1	0.966	0.971	8.206	0.475	0.475	0.000	0.000	0.000	0.000
263	A	305	ASN	0	-0.065	-0.030	2.173	-1.518	-4.424	7.742	-1.913	-2.922	-0.021
264	A	306	VAL	0	-0.019	-0.015	3.273	-1.542	-0.249	0.160	-0.345	-1.107	-0.002
265	A	307	LEU	0	-0.125	-0.026	1.787	7.756	-12.688	40.876	-11.043	-9.388	-0.009
266	A	308	THR	0	-0.007	0.021	2.823	1.899	-0.358	0.552	2.253	-0.548	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:PRO)