FMO DATABASE

FMODB ID: 6YMMZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2639271.613317
FMO2-HF: Nuclear repulsion	2537586.631098
FMO2-HF: Total energy	-101684.982218
FMO2-MP2: Total energy	-101983.2695

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.
-0.375	-9.352	29.437	-7.566	-12.895	-0.023

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 : -0.041 / q_NPA : -0.037

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	-0.709	-0.866	3.812	-4.146	-1.674	-0.030	-1.379	-1.063	0.007
4	A	46	LEU	0	0.008	-0.005	6.930	0.319	0.319	0.000	0.000	0.000	0.000
5	A	47	GLN	0	-0.083	-0.029	9.768	-0.033	-0.033	0.000	0.000	0.000	0.000
6	A	48	GLN	0	0.012	0.000	13.145	0.063	0.063	0.000	0.000	0.000	0.000
7	A	49	SER	0	0.002	-0.027	16.735	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	50	VAL	0	-0.007	0.002	20.171	0.014	0.014	0.000	0.000	0.000	0.000
9	A	51	LEU	0	-0.061	-0.030	23.520	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	52	ALA	0	0.045	0.026	26.645	0.004	0.004	0.000	0.000	0.000	0.000
11	A	53	THR	0	-0.008	0.001	29.894	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	54	GLY	0	0.004	-0.006	33.532	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	55	LYS	1	0.816	0.896	34.761	0.011	0.011	0.000	0.000	0.000	0.000
14	A	56	LEU	0	-0.005	0.005	37.599	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	57	ASP	-1	-0.867	-0.939	39.470	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	58	ALA	0	0.083	0.027	41.419	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	59	LEU	0	-0.026	0.014	40.560	0.000	0.000	0.000	0.000	0.000	0.000
18	A	60	ARG	1	0.927	0.959	43.152	0.026	0.026	0.000	0.000	0.000	0.000
19	A	61	LYS	1	0.941	0.975	46.422	0.013	0.013	0.000	0.000	0.000	0.000
20	A	62	VAL	0	-0.015	-0.011	48.754	0.000	0.000	0.000	0.000	0.000	0.000
21	A	63	ASP	-1	-0.807	-0.894	52.132	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	64	VAL	0	-0.027	-0.012	55.201	0.000	0.000	0.000	0.000	0.000	0.000
23	A	65	GLY	0	0.073	0.039	58.396	0.001	0.001	0.000	0.000	0.000	0.000
24	A	66	ALA	0	-0.007	-0.002	61.021	0.000	0.000	0.000	0.000	0.000	0.000
25	A	67	GLN	0	-0.020	-0.012	63.138	0.000	0.000	0.000	0.000	0.000	0.000
26	A	68	VAL	0	0.014	0.007	66.111	0.000	0.000	0.000	0.000	0.000	0.000
27	A	69	SER	0	0.004	-0.014	69.132	0.000	0.000	0.000	0.000	0.000	0.000
28	A	70	GLY	0	0.030	0.021	71.598	0.000	0.000	0.000	0.000	0.000	0.000
29	A	71	GLN	0	-0.002	0.002	72.301	0.000	0.000	0.000	0.000	0.000	0.000
30	A	72	LEU	0	0.022	0.014	66.387	0.000	0.000	0.000	0.000	0.000	0.000
31	A	73	LYS	1	0.829	0.906	70.994	0.007	0.007	0.000	0.000	0.000	0.000
32	A	74	THR	0	0.008	0.001	70.623	0.000	0.000	0.000	0.000	0.000	0.000
33	A	75	LEU	0	-0.015	-0.005	63.661	0.000	0.000	0.000	0.000	0.000	0.000
34	A	76	SER	0	-0.059	-0.036	65.782	0.000	0.000	0.000	0.000	0.000	0.000
35	A	77	VAL	0	-0.007	0.001	60.661	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	78	ALA	0	-0.007	-0.006	61.694	0.001	0.001	0.000	0.000	0.000	0.000
37	A	79	ILE	0	0.001	-0.014	55.610	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	80	GLY	0	-0.012	0.000	55.606	0.001	0.001	0.000	0.000	0.000	0.000
39	A	81	ASP	-1	-0.869	-0.915	56.678	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	82	LYS	1	0.809	0.881	52.141	0.016	0.016	0.000	0.000	0.000	0.000
41	A	83	VAL	0	-0.017	-0.004	55.931	0.000	0.000	0.000	0.000	0.000	0.000
42	A	84	LYS	1	0.948	0.964	55.660	0.018	0.018	0.000	0.000	0.000	0.000
43	A	85	LYS	1	0.826	0.885	54.646	0.022	0.022	0.000	0.000	0.000	0.000
44	A	86	ASP	-1	-0.800	-0.877	56.784	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	87	GLN	0	0.030	0.029	60.064	0.000	0.000	0.000	0.000	0.000	0.000
46	A	88	LEU	0	0.000	-0.025	61.948	0.000	0.000	0.000	0.000	0.000	0.000
47	A	89	LEU	0	0.015	0.005	58.975	0.000	0.000	0.000	0.000	0.000	0.000
48	A	90	GLY	0	0.029	0.014	63.480	0.001	0.001	0.000	0.000	0.000	0.000
49	A	91	VAL	0	-0.060	-0.022	66.663	0.000	0.000	0.000	0.000	0.000	0.000
50	A	92	ILE	0	-0.008	-0.009	67.649	0.001	0.001	0.000	0.000	0.000	0.000
51	A	93	ASP	-1	-0.889	-0.958	71.291	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	94	PRO	0	0.019	0.013	74.524	0.000	0.000	0.000	0.000	0.000	0.000
53	A	95	GLU	-1	-0.882	-0.945	75.875	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	96	GLN	0	-0.006	-0.001	78.692	0.000	0.000	0.000	0.000	0.000	0.000
55	A	97	ALA	0	-0.011	-0.016	75.742	0.000	0.000	0.000	0.000	0.000	0.000
56	A	98	GLU	-1	-0.868	-0.948	77.713	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	99	ASN	0	0.014	0.012	79.957	0.000	0.000	0.000	0.000	0.000	0.000
58	A	100	GLN	0	-0.039	-0.022	78.731	0.000	0.000	0.000	0.000	0.000	0.000
59	A	101	ILE	0	0.009	0.009	77.276	0.000	0.000	0.000	0.000	0.000	0.000
60	A	102	LYS	1	0.883	0.946	81.548	0.008	0.008	0.000	0.000	0.000	0.000
61	A	103	GLU	-1	-0.913	-0.949	83.628	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	104	VAL	0	0.034	0.020	81.171	0.000	0.000	0.000	0.000	0.000	0.000
63	A	105	GLU	-1	-0.884	-0.955	83.160	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	106	ALA	0	-0.015	-0.007	85.422	0.000	0.000	0.000	0.000	0.000	0.000
65	A	107	THR	0	0.005	-0.008	86.455	0.000	0.000	0.000	0.000	0.000	0.000
66	A	108	LEU	0	-0.053	-0.029	83.880	0.000	0.000	0.000	0.000	0.000	0.000
67	A	109	MET	0	-0.081	-0.050	87.467	0.000	0.000	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.871	-0.916	90.792	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	111	LEU	0	0.023	-0.003	87.794	0.000	0.000	0.000	0.000	0.000	0.000
70	A	112	ARG	1	0.929	0.972	89.342	0.009	0.009	0.000	0.000	0.000	0.000
71	A	113	ALA	0	-0.002	0.005	91.935	0.000	0.000	0.000	0.000	0.000	0.000
72	A	114	GLN	0	0.002	0.002	93.942	0.000	0.000	0.000	0.000	0.000	0.000
73	A	115	ARG	1	0.947	0.966	90.870	0.010	0.010	0.000	0.000	0.000	0.000
74	A	116	GLN	0	-0.068	-0.032	94.548	0.000	0.000	0.000	0.000	0.000	0.000
75	A	117	GLN	0	-0.019	-0.007	97.332	0.000	0.000	0.000	0.000	0.000	0.000
76	A	118	ALA	0	0.012	0.008	96.047	0.000	0.000	0.000	0.000	0.000	0.000
77	A	119	GLU	-1	-0.862	-0.936	95.841	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	120	ALA	0	-0.039	-0.008	98.621	0.000	0.000	0.000	0.000	0.000	0.000
79	A	121	GLU	-1	-0.845	-0.919	101.214	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	122	LEU	0	-0.030	-0.022	96.902	0.000	0.000	0.000	0.000	0.000	0.000
81	A	123	LYS	1	0.851	0.904	99.242	0.009	0.009	0.000	0.000	0.000	0.000
82	A	124	LEU	0	0.012	0.015	103.248	0.000	0.000	0.000	0.000	0.000	0.000
83	A	125	ALA	0	0.038	0.001	103.585	0.000	0.000	0.000	0.000	0.000	0.000
84	A	126	ARG	1	0.958	0.989	98.371	0.009	0.009	0.000	0.000	0.000	0.000
85	A	127	VAL	0	-0.053	-0.020	104.548	0.000	0.000	0.000	0.000	0.000	0.000
86	A	128	THR	0	-0.026	-0.020	107.795	0.000	0.000	0.000	0.000	0.000	0.000
87	A	129	TYR	0	0.072	0.052	104.796	0.000	0.000	0.000	0.000	0.000	0.000
88	A	130	SER	0	0.087	0.027	106.881	0.000	0.000	0.000	0.000	0.000	0.000
89	A	131	ARG	1	0.891	0.951	108.903	0.007	0.007	0.000	0.000	0.000	0.000
90	A	132	GLN	0	0.058	0.012	111.459	0.000	0.000	0.000	0.000	0.000	0.000
91	A	133	GLN	0	0.059	0.043	106.637	0.000	0.000	0.000	0.000	0.000	0.000
92	A	134	ARG	1	0.852	0.923	110.792	0.008	0.008	0.000	0.000	0.000	0.000
93	A	135	LEU	0	-0.072	-0.019	113.507	0.000	0.000	0.000	0.000	0.000	0.000
94	A	136	ALA	0	0.096	0.040	113.099	0.000	0.000	0.000	0.000	0.000	0.000
95	A	137	GLN	0	-0.064	-0.031	111.557	0.000	0.000	0.000	0.000	0.000	0.000
96	A	138	THR	0	-0.039	-0.021	116.138	0.000	0.000	0.000	0.000	0.000	0.000
97	A	139	GLN	0	-0.046	-0.011	118.436	0.000	0.000	0.000	0.000	0.000	0.000
98	A	140	ALA	0	0.040	0.003	118.997	0.000	0.000	0.000	0.000	0.000	0.000
99	A	141	VAL	0	-0.048	-0.006	113.887	0.000	0.000	0.000	0.000	0.000	0.000
100	A	142	SER	0	-0.022	-0.005	116.167	0.000	0.000	0.000	0.000	0.000	0.000
101	A	143	GLN	0	0.002	-0.001	111.504	0.000	0.000	0.000	0.000	0.000	0.000
102	A	144	GLN	0	0.107	0.049	111.644	0.000	0.000	0.000	0.000	0.000	0.000
103	A	145	ASP	-1	-0.857	-0.917	111.053	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	146	LEU	0	-0.017	-0.018	108.460	0.000	0.000	0.000	0.000	0.000	0.000
105	A	147	ASP	-1	-0.915	-0.964	107.367	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	148	ASN	0	-0.063	-0.024	106.501	0.000	0.000	0.000	0.000	0.000	0.000
107	A	149	ALA	0	-0.011	0.003	106.994	0.000	0.000	0.000	0.000	0.000	0.000
108	A	150	ALA	0	-0.011	-0.020	103.724	0.000	0.000	0.000	0.000	0.000	0.000
109	A	151	THR	0	-0.014	-0.029	102.084	0.000	0.000	0.000	0.000	0.000	0.000
110	A	152	GLU	-1	-0.831	-0.902	101.730	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	153	MET	0	-0.074	-0.034	99.744	0.000	0.000	0.000	0.000	0.000	0.000
112	A	154	ALA	0	0.005	0.003	97.900	0.000	0.000	0.000	0.000	0.000	0.000
113	A	155	VAL	0	0.022	0.018	97.084	0.000	0.000	0.000	0.000	0.000	0.000
114	A	156	LYS	1	0.839	0.900	97.335	0.007	0.007	0.000	0.000	0.000	0.000
115	A	157	GLN	0	-0.029	-0.011	94.813	0.000	0.000	0.000	0.000	0.000	0.000
116	A	158	ALA	0	-0.036	-0.019	93.020	0.000	0.000	0.000	0.000	0.000	0.000
117	A	159	GLN	0	0.048	0.038	93.261	0.000	0.000	0.000	0.000	0.000	0.000
118	A	160	ILE	0	-0.040	-0.031	91.297	0.000	0.000	0.000	0.000	0.000	0.000
119	A	161	GLY	0	0.004	0.010	89.716	0.000	0.000	0.000	0.000	0.000	0.000
120	A	162	THR	0	-0.002	0.006	88.730	0.000	0.000	0.000	0.000	0.000	0.000
121	A	163	ILE	0	0.052	0.012	88.907	0.000	0.000	0.000	0.000	0.000	0.000
122	A	164	ASP	-1	-0.783	-0.876	87.192	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	165	ALA	0	-0.003	0.008	84.643	0.000	0.000	0.000	0.000	0.000	0.000
124	A	166	GLN	0	-0.028	-0.016	84.126	0.000	0.000	0.000	0.000	0.000	0.000
125	A	167	ILE	0	-0.028	-0.010	85.239	0.000	0.000	0.000	0.000	0.000	0.000
126	A	168	LYS	1	0.848	0.921	81.418	0.011	0.011	0.000	0.000	0.000	0.000
127	A	169	ARG	1	0.958	0.975	80.546	0.010	0.010	0.000	0.000	0.000	0.000
128	A	170	ASN	0	-0.009	-0.029	80.307	0.000	0.000	0.000	0.000	0.000	0.000
129	A	171	GLN	0	0.005	0.020	77.159	0.000	0.000	0.000	0.000	0.000	0.000
130	A	172	ALA	0	0.020	0.001	76.139	0.000	0.000	0.000	0.000	0.000	0.000
131	A	173	SER	0	-0.035	-0.011	76.744	0.000	0.000	0.000	0.000	0.000	0.000
132	A	174	LEU	0	-0.005	-0.006	78.632	0.000	0.000	0.000	0.000	0.000	0.000
133	A	175	ASP	-1	-0.869	-0.942	73.945	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	176	THR	0	-0.051	-0.012	73.274	0.000	0.000	0.000	0.000	0.000	0.000
135	A	177	ALA	0	-0.018	0.004	74.015	0.000	0.000	0.000	0.000	0.000	0.000
136	A	178	LYS	1	0.845	0.915	72.522	0.013	0.013	0.000	0.000	0.000	0.000
137	A	179	THR	0	0.012	-0.010	69.489	0.000	0.000	0.000	0.000	0.000	0.000
138	A	180	ASN	0	0.033	0.007	69.907	0.000	0.000	0.000	0.000	0.000	0.000
139	A	181	LEU	0	-0.046	-0.010	71.856	0.000	0.000	0.000	0.000	0.000	0.000
140	A	182	ASP	-1	-0.846	-0.905	68.692	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	183	TYR	0	-0.024	-0.021	65.977	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	184	THR	0	-0.060	-0.007	68.498	0.000	0.000	0.000	0.000	0.000	0.000
143	A	185	ARG	1	0.888	0.947	67.810	0.011	0.011	0.000	0.000	0.000	0.000
144	A	186	ILE	0	0.044	0.014	62.613	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	187	VAL	0	-0.013	0.002	61.313	0.000	0.000	0.000	0.000	0.000	0.000
146	A	188	ALA	0	-0.015	-0.001	57.168	0.000	0.000	0.000	0.000	0.000	0.000
147	A	189	PRO	0	0.018	0.017	54.698	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	190	MET	0	-0.080	-0.047	49.644	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	191	ALA	0	-0.011	-0.005	52.045	0.001	0.001	0.000	0.000	0.000	0.000
150	A	192	GLY	0	0.018	0.005	51.148	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	193	GLU	-1	-0.848	-0.909	50.913	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	194	VAL	0	0.000	0.001	53.284	0.000	0.000	0.000	0.000	0.000	0.000
153	A	195	THR	0	-0.014	-0.010	50.912	0.001	0.001	0.000	0.000	0.000	0.000
154	A	196	GLN	0	-0.012	-0.029	53.600	0.001	0.001	0.000	0.000	0.000	0.000
155	A	197	ILE	0	0.018	0.024	56.443	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	198	THR	0	-0.058	-0.010	57.969	0.001	0.001	0.000	0.000	0.000	0.000
157	A	199	THR	0	-0.012	-0.005	60.809	0.001	0.001	0.000	0.000	0.000	0.000
158	A	200	LEU	0	-0.015	-0.014	63.731	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	201	GLN	0	0.037	0.014	66.476	0.000	0.000	0.000	0.000	0.000	0.000
160	A	202	GLY	0	0.020	0.020	69.629	0.000	0.000	0.000	0.000	0.000	0.000
161	A	203	GLN	0	0.006	0.008	66.786	0.000	0.000	0.000	0.000	0.000	0.000
162	A	204	THR	0	-0.026	-0.021	70.933	0.000	0.000	0.000	0.000	0.000	0.000
163	A	205	VAL	0	-0.007	-0.004	66.964	0.000	0.000	0.000	0.000	0.000	0.000
164	A	206	ILE	0	0.017	0.015	69.368	0.000	0.000	0.000	0.000	0.000	0.000
165	A	207	ALA	0	0.046	0.013	66.346	0.000	0.000	0.000	0.000	0.000	0.000
166	A	208	ALA	0	-0.047	-0.011	67.280	0.000	0.000	0.000	0.000	0.000	0.000
167	A	209	GLN	0	-0.001	-0.003	67.140	0.000	0.000	0.000	0.000	0.000	0.000
168	A	210	GLN	0	-0.022	-0.022	61.087	0.000	0.000	0.000	0.000	0.000	0.000
169	A	211	ALA	0	-0.007	0.016	60.913	0.000	0.000	0.000	0.000	0.000	0.000
170	A	212	PRO	0	-0.002	0.003	61.635	0.000	0.000	0.000	0.000	0.000	0.000
171	A	213	ASN	0	0.003	-0.003	56.350	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	214	ILE	0	-0.013	0.015	60.558	0.001	0.001	0.000	0.000	0.000	0.000
173	A	215	LEU	0	0.015	-0.005	58.321	0.001	0.001	0.000	0.000	0.000	0.000
174	A	216	THR	0	-0.041	-0.024	53.093	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	217	LEU	0	-0.016	-0.007	53.355	0.000	0.000	0.000	0.000	0.000	0.000
176	A	218	ALA	0	0.052	-0.007	48.303	0.000	0.000	0.000	0.000	0.000	0.000
177	A	219	ASP	-1	-0.899	-0.924	46.382	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	220	MET	0	0.027	-0.007	45.397	0.000	0.000	0.000	0.000	0.000	0.000
179	A	221	SER	0	0.004	-0.010	44.115	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	222	ALA	0	0.007	0.026	39.842	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	223	MET	0	-0.023	0.008	39.744	0.002	0.002	0.000	0.000	0.000	0.000
182	A	224	LEU	0	-0.045	-0.030	37.126	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	225	VAL	0	0.015	0.011	33.847	0.003	0.003	0.000	0.000	0.000	0.000
184	A	226	LYS	1	0.842	0.924	34.026	0.014	0.014	0.000	0.000	0.000	0.000
185	A	227	ALA	0	0.005	-0.013	30.876	0.004	0.004	0.000	0.000	0.000	0.000
186	A	228	GLN	0	-0.010	0.007	32.508	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	229	VAL	0	0.002	-0.005	26.346	0.003	0.003	0.000	0.000	0.000	0.000
188	A	230	SER	0	0.022	0.005	28.738	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	231	GLU	-1	-0.854	-0.935	28.273	0.009	0.009	0.000	0.000	0.000	0.000
190	A	232	ALA	0	-0.080	-0.030	26.680	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	233	ASP	-1	-0.940	-0.987	23.200	0.021	0.021	0.000	0.000	0.000	0.000
192	A	234	VAL	0	0.052	0.039	24.686	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	235	ILE	0	-0.013	0.010	22.999	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	236	HIS	0	0.041	0.012	20.013	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	237	LEU	0	-0.015	-0.010	21.181	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	238	LYS	1	0.837	0.902	20.823	0.075	0.075	0.000	0.000	0.000	0.000
197	A	239	PRO	0	-0.009	-0.014	23.831	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	240	GLY	0	0.033	0.025	24.812	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	241	GLN	0	-0.056	0.000	19.832	0.000	0.000	0.000	0.000	0.000	0.000
200	A	242	LYS	1	0.833	0.881	17.109	0.165	0.165	0.000	0.000	0.000	0.000
201	A	243	ALA	0	0.093	0.037	23.453	0.005	0.005	0.000	0.000	0.000	0.000
202	A	244	TRP	0	0.007	0.004	23.362	0.003	0.003	0.000	0.000	0.000	0.000
203	A	245	PHE	0	-0.005	-0.022	28.239	0.006	0.006	0.000	0.000	0.000	0.000
204	A	246	THR	0	-0.029	-0.018	31.139	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	247	VAL	0	0.052	0.007	33.832	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	248	LEU	0	-0.020	-0.009	36.953	0.001	0.001	0.000	0.000	0.000	0.000
207	A	249	GLY	0	-0.001	0.009	38.827	0.001	0.001	0.000	0.000	0.000	0.000
208	A	250	ASP	-1	-0.875	-0.919	38.835	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	251	GLN	0	-0.050	-0.033	35.038	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	252	LEU	0	-0.058	-0.057	31.777	0.002	0.002	0.000	0.000	0.000	0.000
211	A	253	THR	0	0.014	0.022	34.375	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	254	ARG	1	0.869	0.932	25.941	0.030	0.030	0.000	0.000	0.000	0.000
213	A	255	TYR	0	0.079	0.069	32.108	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	256	GLU	-1	-0.914	-0.973	26.953	-0.064	-0.064	0.000	0.000	0.000	0.000
215	A	257	GLY	0	-0.005	-0.020	28.502	0.005	0.005	0.000	0.000	0.000	0.000
216	A	258	GLN	0	-0.024	0.011	25.991	0.004	0.004	0.000	0.000	0.000	0.000
217	A	259	ILE	0	-0.026	-0.031	26.156	0.005	0.005	0.000	0.000	0.000	0.000
218	A	260	LYS	1	0.753	0.856	28.377	0.052	0.052	0.000	0.000	0.000	0.000
219	A	261	ASP	-1	-0.803	-0.880	30.719	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	262	VAL	0	0.013	-0.007	28.873	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	263	LEU	0	-0.045	-0.002	32.230	0.000	0.000	0.000	0.000	0.000	0.000
222	A	264	PRO	0	0.000	0.003	34.730	0.002	0.002	0.000	0.000	0.000	0.000
223	A	265	THR	0	-0.017	-0.004	35.733	0.002	0.002	0.000	0.000	0.000	0.000
224	A	266	PRO	0	0.004	0.013	35.753	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	267	GLU	-1	-0.851	-0.912	37.350	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	268	LYS	1	0.811	0.905	37.931	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	269	VAL	0	0.026	-0.005	37.625	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	270	ASN	0	-0.047	-0.030	37.806	0.001	0.001	0.000	0.000	0.000	0.000
229	A	271	ASP	-1	-0.880	-0.919	40.666	0.015	0.015	0.000	0.000	0.000	0.000
230	A	272	ALA	0	0.041	0.015	35.122	0.002	0.002	0.000	0.000	0.000	0.000
231	A	273	ILE	0	-0.023	0.005	34.312	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	274	PHE	0	-0.013	-0.004	31.820	0.001	0.001	0.000	0.000	0.000	0.000
233	A	275	TYR	0	0.073	0.008	31.230	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	276	TYR	0	-0.085	-0.062	32.411	0.000	0.000	0.000	0.000	0.000	0.000
235	A	277	ALA	0	0.013	0.017	29.185	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	278	ARG	1	0.844	0.893	31.247	0.033	0.033	0.000	0.000	0.000	0.000
237	A	279	PHE	0	0.080	0.047	30.156	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	280	GLU	-1	-0.836	-0.899	32.217	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	281	VAL	0	0.006	0.009	33.892	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	282	PRO	0	-0.031	-0.028	35.837	0.003	0.003	0.000	0.000	0.000	0.000
241	A	283	ASN	0	-0.048	-0.033	39.039	0.000	0.000	0.000	0.000	0.000	0.000
242	A	284	PRO	0	-0.028	-0.007	41.115	0.001	0.001	0.000	0.000	0.000	0.000
243	A	285	ASN	0	-0.012	-0.001	44.078	0.002	0.002	0.000	0.000	0.000	0.000
244	A	286	GLY	0	0.007	0.004	45.975	0.000	0.000	0.000	0.000	0.000	0.000
245	A	287	LEU	0	-0.031	-0.028	41.383	0.000	0.000	0.000	0.000	0.000	0.000
246	A	288	LEU	0	0.051	0.038	38.599	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	289	ARG	1	0.969	0.976	42.570	0.009	0.009	0.000	0.000	0.000	0.000
248	A	290	LEU	0	0.028	0.002	43.443	0.000	0.000	0.000	0.000	0.000	0.000
249	A	291	ASP	-1	-0.840	-0.905	42.594	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	292	MET	0	-0.052	0.021	40.971	0.001	0.001	0.000	0.000	0.000	0.000
251	A	293	THR	0	0.037	-0.003	38.528	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	294	ALA	0	0.048	0.020	34.691	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	295	GLN	0	0.015	0.024	30.414	0.000	0.000	0.000	0.000	0.000	0.000
254	A	296	VAL	0	0.029	0.012	28.251	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	297	HIS	1	0.832	0.917	24.743	0.012	0.012	0.000	0.000	0.000	0.000
256	A	298	ILE	0	0.068	0.081	23.515	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	299	GLN	0	0.002	0.006	16.568	0.032	0.032	0.000	0.000	0.000	0.000
258	A	300	LEU	0	0.015	0.031	18.257	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	301	THR	0	-0.023	-0.012	12.675	-0.041	-0.041	0.000	0.000	0.000	0.000
260	A	302	ASP	-1	-0.821	-0.952	13.450	-0.140	-0.140	0.000	0.000	0.000	0.000
261	A	303	VAL	0	-0.055	-0.006	9.598	-0.031	-0.031	0.000	0.000	0.000	0.000
262	A	304	LYS	1	0.875	0.933	8.239	0.349	0.349	0.000	0.000	0.000	0.000
263	A	305	ASN	0	-0.064	-0.031	2.460	-1.291	-2.175	4.593	-1.297	-2.412	-0.015
264	A	306	VAL	0	-0.004	-0.003	3.236	-1.287	-0.084	0.142	-0.337	-1.009	-0.002
265	A	307	LEU	0	-0.107	-0.021	1.747	3.597	-5.602	24.119	-6.973	-7.947	-0.014
266	A	308	THR	0	-0.009	0.019	2.764	2.081	-0.488	0.613	2.420	-0.464	0.001

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