FMO DATABASE

FMODB ID: 82GZY

Calculation Name: 1NOV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NOV

Chain ID: A

ChEMBL ID:

UniProt ID: P12871

Base Structure: X-ray

Registration Date: 2023-03-13

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	309
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4156843.075781
FMO2-HF: Nuclear repulsion	4039852.261796
FMO2-HF: Total energy	-116990.813984
FMO2-MP2: Total energy	-117326.62124

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:55:ASN)

Summations of interaction energy for fragment #1(A:55:ASN)

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.
1.202	4.242	0.613	-1.109	-2.543	0.001

Interaction energy analysis for fragmet #1(A:55:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.006

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	57	LEU	0	0.068	0.052	3.846	-0.655	0.824	-0.005	-0.491	-0.982	0.001
4	A	58	LYS	1	0.863	0.929	2.735	1.241	2.720	0.619	-0.613	-1.485	0.000
5	A	59	MET	0	-0.007	0.048	5.206	0.708	0.790	-0.001	-0.005	-0.076	0.000
6	A	60	SER	0	-0.010	-0.002	6.229	-0.851	-0.851	0.000	0.000	0.000	0.000
7	A	61	ALA	0	0.016	-0.006	7.226	0.197	0.197	0.000	0.000	0.000	0.000
8	A	62	PRO	0	-0.003	-0.008	8.913	0.138	0.138	0.000	0.000	0.000	0.000
9	A	63	GLY	0	0.095	0.051	10.679	0.176	0.176	0.000	0.000	0.000	0.000
10	A	64	LEU	0	-0.036	-0.040	9.417	0.112	0.112	0.000	0.000	0.000	0.000
11	A	65	ASP	-1	-0.874	-0.973	11.870	-1.143	-1.143	0.000	0.000	0.000	0.000
12	A	66	PHE	0	0.032	0.023	14.475	0.120	0.120	0.000	0.000	0.000	0.000
13	A	67	LEU	0	0.001	-0.002	13.596	0.083	0.083	0.000	0.000	0.000	0.000
14	A	68	LYS	1	0.847	0.937	13.673	1.334	1.334	0.000	0.000	0.000	0.000
15	A	69	CYS	0	-0.067	-0.016	18.038	0.087	0.087	0.000	0.000	0.000	0.000
16	A	70	ALA	0	-0.010	-0.005	20.014	0.059	0.059	0.000	0.000	0.000	0.000
17	A	71	PHE	0	-0.005	0.012	19.299	0.041	0.041	0.000	0.000	0.000	0.000
18	A	72	ALA	0	0.009	0.010	20.624	0.044	0.044	0.000	0.000	0.000	0.000
19	A	73	SER	0	0.031	0.007	21.959	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	74	PRO	0	-0.058	-0.033	23.949	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	75	ASH	0	-0.026	-0.003	21.855	0.002	0.002	0.000	0.000	0.000	0.000
22	A	76	PHE	0	-0.009	-0.009	17.871	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	77	SER	0	0.001	-0.002	21.896	0.037	0.037	0.000	0.000	0.000	0.000
24	A	78	THR	0	-0.015	-0.008	21.366	0.061	0.061	0.000	0.000	0.000	0.000
25	A	79	ASP	-1	-0.778	-0.879	21.118	-0.600	-0.600	0.000	0.000	0.000	0.000
26	A	80	PRO	0	-0.052	-0.011	16.418	0.030	0.030	0.000	0.000	0.000	0.000
27	A	81	GLY	0	0.062	0.015	17.092	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	82	LYS	1	0.784	0.885	12.264	1.196	1.196	0.000	0.000	0.000	0.000
29	A	83	GLY	0	0.060	0.035	17.339	0.027	0.027	0.000	0.000	0.000	0.000
30	A	84	ILE	0	-0.004	-0.006	18.102	-0.076	-0.076	0.000	0.000	0.000	0.000
31	A	85	PRO	0	-0.023	0.020	13.680	0.028	0.028	0.000	0.000	0.000	0.000
32	A	86	ASP	-1	-0.788	-0.922	15.459	-0.195	-0.195	0.000	0.000	0.000	0.000
33	A	87	LYS	1	0.931	0.987	18.001	0.043	0.043	0.000	0.000	0.000	0.000
34	A	88	PHE	0	-0.022	0.001	19.057	0.054	0.054	0.000	0.000	0.000	0.000
35	A	89	GLN	0	-0.006	-0.022	15.876	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	90	GLY	0	0.015	0.010	19.980	0.019	0.019	0.000	0.000	0.000	0.000
37	A	91	LEU	0	-0.019	-0.008	22.496	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	92	VAL	0	0.015	-0.012	22.959	0.014	0.014	0.000	0.000	0.000	0.000
39	A	93	LEU	0	0.024	0.016	24.612	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	94	PRO	0	-0.013	-0.012	21.886	0.005	0.005	0.000	0.000	0.000	0.000
41	A	95	LYS	1	0.938	0.985	24.951	0.200	0.200	0.000	0.000	0.000	0.000
42	A	96	LYS	1	0.889	0.939	21.192	0.472	0.472	0.000	0.000	0.000	0.000
43	A	97	HIS	0	0.000	0.010	26.920	0.004	0.004	0.000	0.000	0.000	0.000
44	A	98	CYS	0	-0.004	-0.029	29.767	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	99	LEU	0	-0.027	0.018	31.935	0.012	0.012	0.000	0.000	0.000	0.000
46	A	100	THR	0	0.001	-0.010	34.816	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	101	GLN	0	-0.014	-0.013	36.843	0.011	0.011	0.000	0.000	0.000	0.000
48	A	102	SER	0	0.008	0.013	40.465	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	103	ILE	0	-0.018	0.001	42.312	0.008	0.008	0.000	0.000	0.000	0.000
50	A	104	THR	0	-0.031	-0.021	44.676	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	105	PHE	0	0.004	-0.020	42.499	0.002	0.002	0.000	0.000	0.000	0.000
52	A	106	THR	0	-0.009	-0.022	48.585	0.002	0.002	0.000	0.000	0.000	0.000
53	A	107	PRO	0	-0.061	-0.008	52.199	0.000	0.000	0.000	0.000	0.000	0.000
54	A	108	GLY	0	-0.028	-0.030	54.063	0.004	0.004	0.000	0.000	0.000	0.000
55	A	109	LYS	1	0.891	0.949	52.767	0.098	0.098	0.000	0.000	0.000	0.000
56	A	110	GLN	0	0.056	0.035	48.786	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	111	THR	0	-0.057	-0.031	45.916	0.002	0.002	0.000	0.000	0.000	0.000
58	A	112	MET	0	0.023	0.019	41.631	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	113	LEU	0	-0.021	-0.015	40.377	0.003	0.003	0.000	0.000	0.000	0.000
60	A	114	LEU	0	0.045	0.008	39.489	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	115	VAL	0	0.005	-0.005	33.917	0.002	0.002	0.000	0.000	0.000	0.000
62	A	116	ALA	0	0.054	0.019	35.677	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	117	PRO	0	0.015	0.018	32.111	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	118	ILE	0	0.027	0.019	33.841	0.009	0.009	0.000	0.000	0.000	0.000
65	A	119	PRO	0	-0.072	-0.029	33.546	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	120	GLY	0	0.018	0.007	34.226	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	121	ILE	0	-0.037	-0.017	36.703	0.000	0.000	0.000	0.000	0.000	0.000
68	A	122	ALA	0	-0.018	0.013	35.772	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	123	CYS	0	-0.049	-0.033	36.412	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	124	LEU	0	0.007	0.011	39.135	0.007	0.007	0.000	0.000	0.000	0.000
71	A	125	LYS	1	0.953	0.976	42.652	0.131	0.131	0.000	0.000	0.000	0.000
72	A	126	ALA	0	0.031	0.020	45.155	0.007	0.007	0.000	0.000	0.000	0.000
73	A	127	GLU	-1	-0.908	-0.941	48.032	-0.119	-0.119	0.000	0.000	0.000	0.000
74	A	128	ALA	0	0.032	0.020	50.753	0.005	0.005	0.000	0.000	0.000	0.000
75	A	129	ASN	0	0.000	-0.006	52.857	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	130	VAL	0	0.028	0.003	52.507	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	131	GLY	0	-0.023	0.001	52.752	0.004	0.004	0.000	0.000	0.000	0.000
78	A	132	ALA	0	-0.094	-0.040	54.274	0.003	0.003	0.000	0.000	0.000	0.000
79	A	133	SER	0	-0.037	-0.038	52.586	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	135	PHE	0	-0.057	-0.038	48.349	0.002	0.002	0.000	0.000	0.000	0.000
81	A	136	SER	0	0.006	0.002	50.860	0.001	0.001	0.000	0.000	0.000	0.000
82	A	137	GLY	0	0.005	-0.010	52.675	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	138	VAL	0	-0.053	-0.027	50.873	0.000	0.000	0.000	0.000	0.000	0.000
84	A	139	PRO	0	0.012	0.023	50.357	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	140	LEU	0	-0.016	-0.011	44.615	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	141	ALA	0	0.021	0.006	46.855	0.002	0.002	0.000	0.000	0.000	0.000
87	A	142	SER	0	-0.002	0.001	42.626	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	143	VAL	0	-0.038	-0.003	40.731	0.004	0.004	0.000	0.000	0.000	0.000
89	A	144	GLU	-1	-0.906	-0.980	39.841	-0.141	-0.141	0.000	0.000	0.000	0.000
90	A	145	PHE	0	-0.009	0.005	32.390	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	146	PRO	0	-0.020	-0.017	35.410	0.009	0.009	0.000	0.000	0.000	0.000
92	A	147	GLY	0	-0.012	-0.021	36.397	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	148	PHE	0	0.075	0.044	37.336	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	149	ASP	-1	-0.884	-0.947	39.403	-0.116	-0.116	0.000	0.000	0.000	0.000
95	A	150	GLN	0	-0.082	-0.037	37.418	0.004	0.004	0.000	0.000	0.000	0.000
96	A	151	LEU	0	-0.029	-0.015	32.702	0.000	0.000	0.000	0.000	0.000	0.000
97	A	152	PHE	0	-0.033	-0.011	34.554	0.002	0.002	0.000	0.000	0.000	0.000
98	A	153	GLY	0	0.045	0.052	39.457	0.007	0.007	0.000	0.000	0.000	0.000
99	A	154	THR	0	-0.009	-0.010	42.698	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	155	SER	0	0.020	0.035	46.131	0.001	0.001	0.000	0.000	0.000	0.000
101	A	156	ALA	0	0.078	-0.004	43.959	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	157	THR	0	-0.056	-0.050	45.457	0.002	0.002	0.000	0.000	0.000	0.000
103	A	158	ASP	-1	-0.891	-0.915	43.631	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	159	THR	0	-0.061	-0.044	40.451	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	160	ALA	0	0.038	0.029	38.247	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	161	ALA	0	0.011	0.000	38.798	0.004	0.004	0.000	0.000	0.000	0.000
107	A	162	ASN	0	-0.041	-0.021	35.280	0.006	0.006	0.000	0.000	0.000	0.000
108	A	163	VAL	0	-0.017	-0.007	31.855	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	164	THR	0	0.000	0.005	33.550	0.002	0.002	0.000	0.000	0.000	0.000
110	A	165	ALA	0	0.012	-0.001	31.424	0.006	0.006	0.000	0.000	0.000	0.000
111	A	166	PHE	0	-0.035	-0.023	29.746	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	167	ARG	1	0.899	0.933	21.717	0.238	0.238	0.000	0.000	0.000	0.000
113	A	168	TYR	0	0.016	-0.006	26.799	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	169	ALA	0	0.001	0.019	21.884	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	170	SER	0	0.028	-0.017	23.510	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	171	MET	0	-0.026	-0.010	25.183	0.028	0.028	0.000	0.000	0.000	0.000
117	A	172	ALA	0	0.028	0.020	27.611	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	173	ALA	0	-0.011	0.005	29.657	0.014	0.014	0.000	0.000	0.000	0.000
119	A	174	GLY	0	0.018	0.002	32.438	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	175	VAL	0	-0.031	0.001	34.049	0.010	0.010	0.000	0.000	0.000	0.000
121	A	176	TYR	0	-0.005	-0.026	31.252	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	177	PRO	0	-0.020	-0.010	37.944	0.006	0.006	0.000	0.000	0.000	0.000
123	A	178	THR	0	0.002	-0.009	41.367	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	179	SER	0	-0.028	-0.003	43.503	0.004	0.004	0.000	0.000	0.000	0.000
125	A	180	ASN	0	0.014	0.012	45.932	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	181	LEU	0	0.068	0.002	44.686	0.000	0.000	0.000	0.000	0.000	0.000
127	A	182	MET	0	-0.052	-0.020	48.423	0.001	0.001	0.000	0.000	0.000	0.000
128	A	183	GLN	0	-0.024	-0.013	50.320	0.001	0.001	0.000	0.000	0.000	0.000
129	A	184	PHE	0	0.013	0.014	46.813	0.003	0.003	0.000	0.000	0.000	0.000
130	A	185	ALA	0	0.019	0.004	49.317	0.004	0.004	0.000	0.000	0.000	0.000
131	A	186	GLY	0	0.024	0.018	48.390	0.001	0.001	0.000	0.000	0.000	0.000
132	A	187	SER	0	-0.042	-0.010	44.878	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	188	ILE	0	-0.011	0.013	39.232	0.003	0.003	0.000	0.000	0.000	0.000
134	A	189	GLN	0	-0.005	-0.021	40.709	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	190	VAL	0	-0.029	-0.011	35.112	0.000	0.000	0.000	0.000	0.000	0.000
136	A	191	TYR	0	-0.001	-0.004	37.062	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	192	LYS	1	0.867	0.933	30.055	0.272	0.272	0.000	0.000	0.000	0.000
138	A	193	ILE	0	0.004	0.013	36.328	0.007	0.007	0.000	0.000	0.000	0.000
139	A	194	PRO	0	0.017	0.023	36.300	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	195	LEU	0	-0.017	-0.010	37.302	0.009	0.009	0.000	0.000	0.000	0.000
141	A	196	LYS	1	0.920	0.964	34.130	0.128	0.128	0.000	0.000	0.000	0.000
142	A	197	GLN	0	0.058	0.039	38.883	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	198	VAL	0	0.019	0.019	40.840	0.003	0.003	0.000	0.000	0.000	0.000
144	A	199	LEU	0	-0.022	-0.015	43.737	0.000	0.000	0.000	0.000	0.000	0.000
145	A	200	ASN	0	0.015	0.017	46.620	0.005	0.005	0.000	0.000	0.000	0.000
146	A	201	SER	0	-0.012	-0.024	49.685	0.002	0.002	0.000	0.000	0.000	0.000
147	A	202	TYR	0	0.027	0.011	53.203	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	203	SER	0	-0.008	-0.004	56.542	0.003	0.003	0.000	0.000	0.000	0.000
149	A	204	GLN	0	0.015	0.004	59.287	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	205	THR	0	-0.019	-0.002	61.865	0.002	0.002	0.000	0.000	0.000	0.000
151	A	206	VAL	0	0.007	0.005	64.209	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	501	ALA	0	0.008	0.011	66.637	0.001	0.001	0.000	0.000	0.000	0.000
153	A	207	THR	0	-0.026	-0.014	68.950	0.000	0.000	0.000	0.000	0.000	0.000
154	A	502	VAL	0	0.008	-0.009	71.486	0.000	0.000	0.000	0.000	0.000	0.000
155	A	503	PRO	0	-0.013	0.002	73.405	0.000	0.000	0.000	0.000	0.000	0.000
156	A	504	PRO	0	-0.008	-0.009	70.325	0.000	0.000	0.000	0.000	0.000	0.000
157	A	208	THR	0	0.031	0.023	66.793	0.000	0.000	0.000	0.000	0.000	0.000
158	A	209	ASN	0	-0.013	-0.015	64.530	0.000	0.000	0.000	0.000	0.000	0.000
159	A	210	LEU	0	-0.028	-0.008	60.400	0.001	0.001	0.000	0.000	0.000	0.000
160	A	211	ALA	0	0.020	0.011	57.771	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	212	GLN	0	-0.039	-0.025	55.726	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	213	ASN	0	0.019	0.000	50.460	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	214	THR	0	-0.003	0.011	49.593	0.000	0.000	0.000	0.000	0.000	0.000
164	A	215	ILE	0	-0.022	-0.005	43.039	0.000	0.000	0.000	0.000	0.000	0.000
165	A	216	ALA	0	-0.031	-0.023	45.465	0.000	0.000	0.000	0.000	0.000	0.000
166	A	217	ILE	0	-0.023	-0.019	40.993	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	218	ASP	-1	-0.846	-0.935	42.433	-0.085	-0.085	0.000	0.000	0.000	0.000
168	A	219	GLY	0	0.019	-0.003	42.423	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	220	LEU	0	0.018	-0.001	43.398	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	221	GLU	-1	-0.875	-0.942	45.239	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	222	ALA	0	-0.032	-0.014	42.720	0.000	0.000	0.000	0.000	0.000	0.000
172	A	223	LEU	0	-0.032	-0.018	43.702	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	224	ASP	-1	-0.792	-0.865	45.668	-0.103	-0.103	0.000	0.000	0.000	0.000
174	A	225	ALA	0	-0.040	-0.020	44.861	0.003	0.003	0.000	0.000	0.000	0.000
175	A	226	LEU	0	0.003	-0.001	43.178	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	227	PRO	0	-0.022	0.002	40.018	0.004	0.004	0.000	0.000	0.000	0.000
177	A	228	ASN	0	0.043	0.007	39.179	0.003	0.003	0.000	0.000	0.000	0.000
178	A	229	ASN	0	-0.041	-0.007	35.690	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	230	ASN	0	-0.015	-0.020	37.282	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	231	TYR	0	-0.004	0.016	35.923	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	232	SER	0	0.035	0.010	38.028	0.009	0.009	0.000	0.000	0.000	0.000
182	A	233	GLY	0	0.026	0.018	40.645	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	234	SER	0	0.025	0.008	41.650	0.009	0.009	0.000	0.000	0.000	0.000
184	A	235	PHE	0	0.026	0.005	41.991	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	236	ILE	0	-0.052	-0.028	42.099	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	237	GLU	-1	-0.978	-0.977	37.962	-0.206	-0.206	0.000	0.000	0.000	0.000
187	A	238	GLY	0	0.050	-0.012	38.085	0.002	0.002	0.000	0.000	0.000	0.000
188	A	239	CYS	0	-0.062	-0.005	35.317	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	240	TYR	0	0.018	-0.017	25.691	0.001	0.001	0.000	0.000	0.000	0.000
190	A	241	SER	0	-0.046	-0.029	30.403	0.002	0.002	0.000	0.000	0.000	0.000
191	A	242	GLN	0	0.069	0.025	25.565	0.014	0.014	0.000	0.000	0.000	0.000
192	A	243	SER	0	-0.063	-0.034	28.190	0.012	0.012	0.000	0.000	0.000	0.000
193	A	244	VAL	0	-0.009	-0.020	24.113	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	245	CYS	0	-0.025	0.002	25.006	0.031	0.031	0.000	0.000	0.000	0.000
195	A	246	ASN	0	-0.034	-0.032	26.851	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	247	GLU	-1	-0.827	-0.900	28.102	-0.113	-0.113	0.000	0.000	0.000	0.000
197	A	248	PRO	0	-0.074	-0.050	26.304	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	249	GLU	-1	-0.913	-0.961	23.156	-0.171	-0.171	0.000	0.000	0.000	0.000
199	A	250	PHE	0	-0.015	-0.004	21.961	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	251	GLU	-1	-0.894	-0.945	25.323	-0.086	-0.086	0.000	0.000	0.000	0.000
201	A	252	PHE	0	-0.082	-0.045	25.158	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	253	HIS	0	-0.001	0.006	29.676	0.023	0.023	0.000	0.000	0.000	0.000
203	A	254	PRO	0	-0.022	-0.002	33.219	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	255	ILE	0	-0.036	-0.018	34.285	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	256	MET	0	-0.038	-0.015	37.428	0.009	0.009	0.000	0.000	0.000	0.000
206	A	257	GLU	-1	-0.873	-0.957	40.951	-0.081	-0.081	0.000	0.000	0.000	0.000
207	A	258	GLY	0	-0.032	-0.018	43.872	0.004	0.004	0.000	0.000	0.000	0.000
208	A	259	TYR	0	-0.008	0.006	44.465	0.003	0.003	0.000	0.000	0.000	0.000
209	A	260	ALA	0	0.002	-0.009	45.564	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	261	SER	0	-0.023	-0.039	47.401	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	262	VAL	0	-0.015	-0.002	43.869	0.002	0.002	0.000	0.000	0.000	0.000
212	A	263	PRO	0	0.025	0.014	46.498	0.003	0.003	0.000	0.000	0.000	0.000
213	A	264	PRO	0	0.003	0.016	48.466	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	265	ALA	0	0.026	0.007	50.560	0.002	0.002	0.000	0.000	0.000	0.000
215	A	266	ASN	0	-0.042	-0.038	53.598	0.003	0.003	0.000	0.000	0.000	0.000
216	A	267	VAL	0	0.022	0.043	52.883	0.003	0.003	0.000	0.000	0.000	0.000
217	A	268	THR	0	-0.073	-0.031	54.873	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	269	ASN	0	0.051	0.000	52.258	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	270	ALA	0	0.057	0.013	53.384	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	271	GLN	0	-0.021	-0.002	55.606	0.000	0.000	0.000	0.000	0.000	0.000
221	A	272	ALA	0	0.016	-0.001	50.212	0.002	0.002	0.000	0.000	0.000	0.000
222	A	273	SER	0	-0.065	-0.025	50.364	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	274	MET	0	0.030	0.055	46.082	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	275	PHE	0	-0.007	-0.025	48.012	0.004	0.004	0.000	0.000	0.000	0.000
225	A	276	THR	0	-0.006	0.043	48.322	0.001	0.001	0.000	0.000	0.000	0.000
226	A	277	ASN	0	0.013	0.000	48.839	0.001	0.001	0.000	0.000	0.000	0.000
227	A	278	LEU	0	0.007	0.009	42.723	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	279	THR	0	-0.020	-0.020	46.658	0.005	0.005	0.000	0.000	0.000	0.000
229	A	280	PHE	0	0.026	0.001	41.749	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	281	SER	0	0.001	0.004	46.097	0.007	0.007	0.000	0.000	0.000	0.000
231	A	285	GLY	0	0.009	0.024	46.999	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	286	ALA	0	0.036	0.021	42.095	0.002	0.002	0.000	0.000	0.000	0.000
233	A	287	ARG	1	0.866	0.920	42.672	0.090	0.090	0.000	0.000	0.000	0.000
234	A	288	TYR	0	-0.048	-0.035	40.185	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	289	THR	0	0.057	0.014	37.515	0.001	0.001	0.000	0.000	0.000	0.000
236	A	290	GLY	0	0.027	0.018	37.258	0.004	0.004	0.000	0.000	0.000	0.000
237	A	291	LEU	0	0.000	-0.012	35.958	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	292	GLY	0	-0.032	-0.011	31.883	0.003	0.003	0.000	0.000	0.000	0.000
239	A	293	ASP	-1	-0.870	-0.925	29.181	-0.156	-0.156	0.000	0.000	0.000	0.000
240	A	294	MET	0	-0.057	-0.037	27.366	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	295	ASP	-1	-0.830	-0.904	30.959	-0.179	-0.179	0.000	0.000	0.000	0.000
242	A	296	ALA	0	-0.002	0.000	33.142	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	297	ILE	0	-0.038	-0.019	31.145	0.000	0.000	0.000	0.000	0.000	0.000
244	A	298	ALA	0	-0.013	-0.010	35.396	0.006	0.006	0.000	0.000	0.000	0.000
245	A	299	ILE	0	-0.007	-0.009	36.065	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	300	LEU	0	0.036	0.006	39.863	0.007	0.007	0.000	0.000	0.000	0.000
247	A	301	VAL	0	-0.011	0.005	42.568	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	302	THR	0	-0.023	0.005	44.909	0.009	0.009	0.000	0.000	0.000	0.000
249	A	303	THR	0	0.004	0.000	48.382	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	304	PRO	0	0.077	0.030	50.430	0.005	0.005	0.000	0.000	0.000	0.000
251	A	305	THR	0	0.048	0.020	53.932	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	306	GLY	0	-0.040	-0.023	57.016	0.001	0.001	0.000	0.000	0.000	0.000
253	A	307	ALA	0	-0.019	0.012	51.763	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	308	VAL	0	0.008	0.002	50.718	0.001	0.001	0.000	0.000	0.000	0.000
255	A	309	ASN	0	0.005	-0.001	46.826	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	310	THR	0	0.031	0.000	45.493	0.003	0.003	0.000	0.000	0.000	0.000
257	A	311	ALA	0	-0.013	-0.006	40.967	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	312	VAL	0	0.001	0.022	37.597	0.006	0.006	0.000	0.000	0.000	0.000
259	A	313	LEU	0	-0.003	0.003	37.626	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	314	LYS	1	0.928	0.954	30.866	0.306	0.306	0.000	0.000	0.000	0.000
261	A	315	VAL	0	0.012	0.018	33.017	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	316	TRP	0	0.004	-0.013	27.869	0.002	0.002	0.000	0.000	0.000	0.000
263	A	317	ALA	0	0.051	0.009	28.083	0.003	0.003	0.000	0.000	0.000	0.000
264	A	318	CYS	0	-0.060	0.003	22.135	0.017	0.017	0.000	0.000	0.000	0.000
265	A	319	VAL	0	0.022	0.011	25.529	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	320	GLU	-1	-0.776	-0.886	20.957	-0.321	-0.321	0.000	0.000	0.000	0.000
267	A	321	TYR	0	0.030	0.011	25.672	0.015	0.015	0.000	0.000	0.000	0.000
268	A	322	ARG	1	0.931	0.970	27.619	0.094	0.094	0.000	0.000	0.000	0.000
269	A	323	PRO	0	-0.025	-0.005	28.310	0.007	0.007	0.000	0.000	0.000	0.000
270	A	324	ASN	0	0.028	0.014	31.215	0.016	0.016	0.000	0.000	0.000	0.000
271	A	325	PRO	0	-0.011	-0.032	33.253	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	326	ASN	0	-0.014	0.001	34.807	0.003	0.003	0.000	0.000	0.000	0.000
273	A	327	SER	0	-0.021	0.000	34.783	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	328	THR	0	0.030	0.003	35.190	0.000	0.000	0.000	0.000	0.000	0.000
275	A	329	LEU	0	0.005	-0.011	31.909	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	330	TYR	0	0.027	0.022	30.216	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	331	GLU	-1	-0.973	-0.982	29.659	-0.088	-0.088	0.000	0.000	0.000	0.000
278	A	332	PHE	0	-0.083	-0.036	27.221	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	333	ALA	0	-0.079	-0.042	25.356	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	334	ARG	1	0.911	0.955	19.297	0.356	0.356	0.000	0.000	0.000	0.000
281	A	335	GLU	-1	-0.912	-0.951	18.451	-0.104	-0.104	0.000	0.000	0.000	0.000
282	A	336	SER	0	-0.016	0.012	18.790	-0.060	-0.060	0.000	0.000	0.000	0.000
283	A	337	PRO	0	-0.066	-0.034	14.021	0.021	0.021	0.000	0.000	0.000	0.000
284	A	338	ALA	0	0.010	0.001	12.169	0.046	0.046	0.000	0.000	0.000	0.000
285	A	339	ASN	0	-0.011	-0.024	13.400	-0.113	-0.113	0.000	0.000	0.000	0.000
286	A	340	ASP	-1	-0.740	-0.874	10.170	-1.360	-1.360	0.000	0.000	0.000	0.000
287	A	341	GLU	-1	-0.874	-0.956	12.259	-0.262	-0.262	0.000	0.000	0.000	0.000
288	A	342	TYR	0	-0.055	-0.021	10.458	-0.116	-0.116	0.000	0.000	0.000	0.000
289	A	343	ALA	0	-0.012	-0.014	12.007	-0.052	-0.052	0.000	0.000	0.000	0.000
290	A	344	LEU	0	0.027	0.012	13.265	0.034	0.034	0.000	0.000	0.000	0.000
291	A	345	ALA	0	-0.004	0.006	15.239	0.051	0.051	0.000	0.000	0.000	0.000
292	A	346	ALA	0	-0.024	-0.017	14.413	0.041	0.041	0.000	0.000	0.000	0.000
293	A	347	TYR	0	0.017	0.021	16.434	0.064	0.064	0.000	0.000	0.000	0.000
294	A	348	ARG	1	0.960	0.971	18.831	0.329	0.329	0.000	0.000	0.000	0.000
295	A	349	LYS	1	0.951	0.992	18.635	0.553	0.553	0.000	0.000	0.000	0.000
296	A	350	ILE	0	-0.024	-0.022	16.700	0.023	0.023	0.000	0.000	0.000	0.000
297	A	351	ALA	0	0.019	0.002	21.045	0.030	0.030	0.000	0.000	0.000	0.000
298	A	352	ARG	1	0.877	0.955	23.866	0.303	0.303	0.000	0.000	0.000	0.000
299	A	353	ASP	-1	-0.953	-0.987	23.628	-0.347	-0.347	0.000	0.000	0.000	0.000
300	A	354	ILE	0	-0.067	-0.002	23.795	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	355	PRO	0	-0.006	0.000	26.508	0.024	0.024	0.000	0.000	0.000	0.000
302	A	356	ILE	0	-0.005	0.003	29.691	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	357	ALA	0	-0.008	-0.015	31.589	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	358	VAL	0	0.005	0.012	28.942	0.002	0.002	0.000	0.000	0.000	0.000
305	A	359	ALA	0	0.111	0.062	32.368	0.010	0.010	0.000	0.000	0.000	0.000
306	A	360	CYS	0	-0.102	-0.043	32.550	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	361	LYS	1	0.928	0.941	32.711	0.230	0.230	0.000	0.000	0.000	0.000
308	A	362	ASP	-1	-0.920	-0.937	28.782	-0.336	-0.336	0.000	0.000	0.000	0.000
309	A	363	ASN	0	-0.015	-0.002	25.240	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:ASN)