FMO DATABASE

FMODB ID: N1ZMQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4156979.305115
FMO2-HF: Nuclear repulsion	4039986.697382
FMO2-HF: Total energy	-116992.607733
FMO2-MP2: Total energy	-117328.306793

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.
1.537	4.523	0.464	-1.039	-2.411	0.002

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 : 0.007 / q_NPA : -0.012

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	0.062	0.051	3.846	-0.746	0.697	-0.005	-0.487	-0.950	0.001
4	A	58	LYS	1	0.873	0.930	2.691	1.678	3.138	0.470	-0.547	-1.384	0.001
5	A	59	MET	0	0.006	0.036	5.084	0.745	0.828	-0.001	-0.005	-0.077	0.000
6	A	60	SER	0	-0.007	-0.019	6.180	-0.877	-0.877	0.000	0.000	0.000	0.000
7	A	61	ALA	0	0.025	0.000	7.254	0.186	0.186	0.000	0.000	0.000	0.000
8	A	62	PRO	0	0.010	-0.008	8.909	0.131	0.131	0.000	0.000	0.000	0.000
9	A	63	GLY	0	0.084	0.046	10.677	0.172	0.172	0.000	0.000	0.000	0.000
10	A	64	LEU	0	-0.051	-0.041	9.183	0.111	0.111	0.000	0.000	0.000	0.000
11	A	65	ASP	-1	-0.816	-0.913	11.844	-1.109	-1.109	0.000	0.000	0.000	0.000
12	A	66	PHE	0	0.041	0.028	14.447	0.113	0.113	0.000	0.000	0.000	0.000
13	A	67	LEU	0	0.002	0.003	13.682	0.082	0.082	0.000	0.000	0.000	0.000
14	A	68	LYS	1	0.783	0.892	12.892	1.408	1.408	0.000	0.000	0.000	0.000
15	A	69	CYS	0	-0.060	-0.031	18.016	0.088	0.088	0.000	0.000	0.000	0.000
16	A	70	ALA	0	0.011	0.003	19.985	0.060	0.060	0.000	0.000	0.000	0.000
17	A	71	PHE	0	-0.011	0.009	19.176	0.041	0.041	0.000	0.000	0.000	0.000
18	A	72	ALA	0	-0.001	0.014	20.541	0.044	0.044	0.000	0.000	0.000	0.000
19	A	73	SER	0	0.034	0.002	21.943	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	74	PRO	0	-0.047	-0.022	23.939	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	75	ASH	0	-0.029	0.007	22.044	0.014	0.014	0.000	0.000	0.000	0.000
22	A	76	PHE	0	-0.007	-0.003	17.852	-0.054	-0.054	0.000	0.000	0.000	0.000
23	A	77	SER	0	0.007	-0.002	21.919	0.032	0.032	0.000	0.000	0.000	0.000
24	A	78	THR	0	0.012	0.001	21.186	0.063	0.063	0.000	0.000	0.000	0.000
25	A	79	ASP	-1	-0.725	-0.858	21.108	-0.588	-0.588	0.000	0.000	0.000	0.000
26	A	80	PRO	0	-0.045	-0.001	16.418	0.030	0.030	0.000	0.000	0.000	0.000
27	A	81	GLY	0	0.056	0.006	17.085	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	82	LYS	1	0.761	0.861	12.756	1.104	1.104	0.000	0.000	0.000	0.000
29	A	83	GLY	0	0.070	0.040	17.357	0.027	0.027	0.000	0.000	0.000	0.000
30	A	84	ILE	0	-0.008	-0.013	18.095	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	85	PRO	0	-0.025	0.023	13.608	0.027	0.027	0.000	0.000	0.000	0.000
32	A	86	ASP	-1	-0.738	-0.892	15.451	-0.207	-0.207	0.000	0.000	0.000	0.000
33	A	87	LYS	1	0.756	0.888	18.009	0.174	0.174	0.000	0.000	0.000	0.000
34	A	88	PHE	0	0.000	0.010	19.064	0.057	0.057	0.000	0.000	0.000	0.000
35	A	89	GLN	0	-0.011	-0.026	15.707	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	90	GLY	0	0.019	0.014	20.018	0.021	0.021	0.000	0.000	0.000	0.000
37	A	91	LEU	0	-0.028	-0.010	22.537	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	92	VAL	0	0.046	0.009	23.021	0.014	0.014	0.000	0.000	0.000	0.000
39	A	93	LEU	0	0.037	0.020	24.652	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	94	PRO	0	-0.013	-0.008	21.983	0.004	0.004	0.000	0.000	0.000	0.000
41	A	95	LYS	1	0.870	0.953	24.969	0.197	0.197	0.000	0.000	0.000	0.000
42	A	96	LYS	1	0.839	0.923	20.569	0.475	0.475	0.000	0.000	0.000	0.000
43	A	97	HIS	0	0.017	0.021	26.918	0.008	0.008	0.000	0.000	0.000	0.000
44	A	98	CYS	0	0.016	-0.025	29.752	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	99	LEU	0	-0.053	0.009	31.920	0.012	0.012	0.000	0.000	0.000	0.000
46	A	100	THR	0	-0.003	-0.008	34.640	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	101	GLN	0	0.000	-0.005	36.845	0.012	0.012	0.000	0.000	0.000	0.000
48	A	102	SER	0	0.022	0.015	40.474	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	103	ILE	0	-0.037	-0.007	42.143	0.008	0.008	0.000	0.000	0.000	0.000
50	A	104	THR	0	0.013	-0.004	44.668	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	105	PHE	0	-0.016	-0.021	42.411	0.002	0.002	0.000	0.000	0.000	0.000
52	A	106	THR	0	-0.021	-0.036	48.559	0.002	0.002	0.000	0.000	0.000	0.000
53	A	107	PRO	0	-0.057	-0.011	52.172	0.000	0.000	0.000	0.000	0.000	0.000
54	A	108	GLY	0	-0.038	-0.030	54.026	0.004	0.004	0.000	0.000	0.000	0.000
55	A	109	LYS	1	0.837	0.920	52.581	0.104	0.104	0.000	0.000	0.000	0.000
56	A	110	GLN	0	0.046	0.037	48.762	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	111	THR	0	-0.058	-0.041	45.845	0.003	0.003	0.000	0.000	0.000	0.000
58	A	112	MET	0	0.007	0.014	41.690	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	113	LEU	0	-0.017	-0.016	40.322	0.003	0.003	0.000	0.000	0.000	0.000
60	A	114	LEU	0	0.034	0.009	39.531	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	115	VAL	0	0.004	-0.012	33.963	0.003	0.003	0.000	0.000	0.000	0.000
62	A	116	ALA	0	0.055	0.024	35.634	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	117	PRO	0	-0.006	0.006	31.984	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	118	ILE	0	0.026	0.015	33.813	0.009	0.009	0.000	0.000	0.000	0.000
65	A	119	PRO	0	-0.013	-0.007	33.550	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	120	GLY	0	0.001	-0.001	34.219	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	121	ILE	0	-0.064	-0.030	36.699	0.000	0.000	0.000	0.000	0.000	0.000
68	A	122	ALA	0	-0.012	0.012	35.757	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	123	CYS	0	-0.052	-0.034	36.382	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	124	LEU	0	0.027	0.019	39.104	0.008	0.008	0.000	0.000	0.000	0.000
71	A	125	LYS	1	0.941	0.975	42.620	0.136	0.136	0.000	0.000	0.000	0.000
72	A	126	ALA	0	0.033	0.022	45.118	0.007	0.007	0.000	0.000	0.000	0.000
73	A	127	GLU	-1	-0.842	-0.896	47.996	-0.116	-0.116	0.000	0.000	0.000	0.000
74	A	128	ALA	0	0.031	0.023	50.717	0.005	0.005	0.000	0.000	0.000	0.000
75	A	129	ASN	0	0.011	0.003	52.810	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	130	VAL	0	0.020	-0.005	52.435	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	131	GLY	0	-0.028	-0.008	52.690	0.004	0.004	0.000	0.000	0.000	0.000
78	A	132	ALA	0	-0.090	-0.037	54.207	0.003	0.003	0.000	0.000	0.000	0.000
79	A	133	SER	0	-0.037	-0.046	52.534	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	135	PHE	0	-0.053	-0.045	48.395	0.002	0.002	0.000	0.000	0.000	0.000
81	A	136	SER	0	0.014	0.003	50.808	0.001	0.001	0.000	0.000	0.000	0.000
82	A	137	GLY	0	-0.004	-0.008	52.631	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	138	VAL	0	-0.056	-0.025	51.067	0.001	0.001	0.000	0.000	0.000	0.000
84	A	139	PRO	0	0.014	0.033	50.318	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	140	LEU	0	-0.020	-0.016	44.352	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	141	ALA	0	0.007	0.000	46.827	0.002	0.002	0.000	0.000	0.000	0.000
87	A	142	SER	0	-0.013	-0.032	42.735	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	143	VAL	0	-0.026	-0.005	41.028	0.003	0.003	0.000	0.000	0.000	0.000
89	A	144	GLU	-1	-0.826	-0.907	39.864	-0.143	-0.143	0.000	0.000	0.000	0.000
90	A	145	PHE	0	-0.017	-0.002	32.655	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	146	PRO	0	-0.013	-0.013	35.462	0.009	0.009	0.000	0.000	0.000	0.000
92	A	147	GLY	0	-0.016	-0.022	36.401	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	148	PHE	0	0.065	0.041	37.349	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	149	ASP	-1	-0.869	-0.940	39.412	-0.116	-0.116	0.000	0.000	0.000	0.000
95	A	150	GLN	0	-0.072	-0.034	37.502	0.005	0.005	0.000	0.000	0.000	0.000
96	A	151	LEU	0	-0.032	-0.016	32.493	0.000	0.000	0.000	0.000	0.000	0.000
97	A	152	PHE	0	-0.023	-0.007	34.542	0.002	0.002	0.000	0.000	0.000	0.000
98	A	153	GLY	0	0.047	0.051	39.474	0.007	0.007	0.000	0.000	0.000	0.000
99	A	154	THR	0	-0.008	-0.008	42.719	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	155	SER	0	-0.021	0.005	46.149	0.000	0.000	0.000	0.000	0.000	0.000
101	A	156	ALA	0	0.060	0.000	43.736	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	157	THR	0	-0.064	-0.060	45.469	0.002	0.002	0.000	0.000	0.000	0.000
103	A	158	ASP	-1	-0.852	-0.905	43.759	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	159	THR	0	0.004	-0.011	40.034	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	160	ALA	0	-0.015	0.009	38.268	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	161	ALA	0	0.007	-0.001	38.828	0.005	0.005	0.000	0.000	0.000	0.000
107	A	162	ASN	0	-0.036	-0.007	35.289	0.007	0.007	0.000	0.000	0.000	0.000
108	A	163	VAL	0	-0.014	-0.009	31.964	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	164	THR	0	0.010	0.009	33.579	0.001	0.001	0.000	0.000	0.000	0.000
110	A	165	ALA	0	0.000	-0.007	31.507	0.006	0.006	0.000	0.000	0.000	0.000
111	A	166	PHE	0	-0.038	-0.024	29.759	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	167	ARG	1	0.866	0.897	21.634	0.238	0.238	0.000	0.000	0.000	0.000
113	A	168	TYR	0	0.023	0.004	26.793	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	169	ALA	0	0.000	0.017	21.826	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	170	SER	0	-0.015	-0.014	23.303	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	171	MET	0	-0.002	0.000	25.150	0.029	0.029	0.000	0.000	0.000	0.000
117	A	172	ALA	0	0.024	0.020	27.523	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	173	ALA	0	-0.007	0.005	29.627	0.015	0.015	0.000	0.000	0.000	0.000
119	A	174	GLY	0	0.021	0.007	32.403	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	175	VAL	0	-0.034	-0.005	34.021	0.011	0.011	0.000	0.000	0.000	0.000
121	A	176	TYR	0	0.005	-0.017	31.095	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	177	PRO	0	-0.025	-0.011	37.924	0.007	0.007	0.000	0.000	0.000	0.000
123	A	178	THR	0	-0.005	-0.011	41.348	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	179	SER	0	-0.056	-0.028	43.490	0.005	0.005	0.000	0.000	0.000	0.000
125	A	180	ASN	0	0.028	0.012	45.910	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	181	LEU	0	0.057	0.003	44.540	0.000	0.000	0.000	0.000	0.000	0.000
127	A	182	MET	0	-0.053	-0.022	48.390	0.001	0.001	0.000	0.000	0.000	0.000
128	A	183	GLN	0	0.000	-0.005	50.387	0.000	0.000	0.000	0.000	0.000	0.000
129	A	184	PHE	0	-0.004	0.010	46.793	0.002	0.002	0.000	0.000	0.000	0.000
130	A	185	ALA	0	0.028	0.010	49.245	0.004	0.004	0.000	0.000	0.000	0.000
131	A	186	GLY	0	0.033	0.019	48.340	0.001	0.001	0.000	0.000	0.000	0.000
132	A	187	SER	0	-0.050	-0.016	44.750	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	188	ILE	0	-0.022	0.002	39.214	0.004	0.004	0.000	0.000	0.000	0.000
134	A	189	GLN	0	-0.018	-0.033	40.626	0.001	0.001	0.000	0.000	0.000	0.000
135	A	190	VAL	0	-0.031	-0.014	35.060	0.001	0.001	0.000	0.000	0.000	0.000
136	A	191	TYR	0	-0.004	-0.019	36.982	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	192	LYS	1	0.846	0.917	29.973	0.283	0.283	0.000	0.000	0.000	0.000
138	A	193	ILE	0	0.003	0.013	36.256	0.006	0.006	0.000	0.000	0.000	0.000
139	A	194	PRO	0	0.016	0.019	36.197	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	195	LEU	0	-0.048	-0.009	37.249	0.009	0.009	0.000	0.000	0.000	0.000
141	A	196	LYS	1	0.908	0.947	34.151	0.142	0.142	0.000	0.000	0.000	0.000
142	A	197	GLN	0	0.052	0.040	38.852	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	198	VAL	0	0.003	0.006	40.813	0.002	0.002	0.000	0.000	0.000	0.000
144	A	199	LEU	0	-0.039	-0.012	43.710	0.000	0.000	0.000	0.000	0.000	0.000
145	A	200	ASN	0	0.035	0.018	46.600	0.005	0.005	0.000	0.000	0.000	0.000
146	A	201	SER	0	-0.039	-0.033	49.659	0.003	0.003	0.000	0.000	0.000	0.000
147	A	202	TYR	0	0.005	-0.006	53.180	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	203	SER	0	0.003	-0.001	56.518	0.003	0.003	0.000	0.000	0.000	0.000
149	A	204	GLN	0	0.016	0.014	59.841	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	205	THR	0	0.015	0.011	61.848	0.002	0.002	0.000	0.000	0.000	0.000
151	A	206	VAL	0	-0.002	-0.001	64.118	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	501	ALA	0	0.014	0.014	66.627	0.001	0.001	0.000	0.000	0.000	0.000
153	A	207	THR	0	-0.014	-0.011	68.979	0.000	0.000	0.000	0.000	0.000	0.000
154	A	502	VAL	0	0.018	-0.006	71.480	0.000	0.000	0.000	0.000	0.000	0.000
155	A	503	PRO	0	-0.034	0.006	73.032	0.000	0.000	0.000	0.000	0.000	0.000
156	A	504	PRO	0	0.007	-0.016	70.241	0.000	0.000	0.000	0.000	0.000	0.000
157	A	208	THR	0	0.027	0.031	66.688	0.001	0.001	0.000	0.000	0.000	0.000
158	A	209	ASN	0	-0.040	-0.035	64.619	0.000	0.000	0.000	0.000	0.000	0.000
159	A	210	LEU	0	-0.026	-0.006	60.390	0.001	0.001	0.000	0.000	0.000	0.000
160	A	211	ALA	0	0.028	0.016	57.852	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	212	GLN	0	-0.028	-0.015	55.716	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	213	ASN	0	0.015	-0.006	50.579	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	214	THR	0	0.021	0.021	49.659	0.000	0.000	0.000	0.000	0.000	0.000
164	A	215	ILE	0	-0.015	0.003	43.346	0.000	0.000	0.000	0.000	0.000	0.000
165	A	216	ALA	0	-0.015	-0.015	45.440	0.000	0.000	0.000	0.000	0.000	0.000
166	A	217	ILE	0	-0.004	-0.007	40.779	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	218	ASP	-1	-0.858	-0.939	42.432	-0.090	-0.090	0.000	0.000	0.000	0.000
168	A	219	GLY	0	0.027	0.000	42.379	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	220	LEU	0	0.019	0.000	43.346	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	221	GLU	-1	-0.848	-0.938	45.191	-0.102	-0.102	0.000	0.000	0.000	0.000
171	A	222	ALA	0	-0.033	-0.014	42.645	0.000	0.000	0.000	0.000	0.000	0.000
172	A	223	LEU	0	-0.014	-0.001	43.628	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	224	ASP	-1	-0.787	-0.851	45.606	-0.105	-0.105	0.000	0.000	0.000	0.000
174	A	225	ALA	0	-0.047	-0.019	44.741	0.003	0.003	0.000	0.000	0.000	0.000
175	A	226	LEU	0	0.007	0.003	43.365	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	227	PRO	0	-0.012	0.005	39.846	0.004	0.004	0.000	0.000	0.000	0.000
177	A	228	ASN	0	0.027	0.006	38.775	0.002	0.002	0.000	0.000	0.000	0.000
178	A	229	ASN	0	-0.037	-0.009	35.602	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	230	ASN	0	-0.005	-0.016	37.193	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	231	TYR	0	-0.010	0.018	35.634	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	232	SER	0	0.045	0.017	37.947	0.009	0.009	0.000	0.000	0.000	0.000
182	A	233	GLY	0	0.031	0.016	40.575	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	234	SER	0	0.023	0.003	41.578	0.009	0.009	0.000	0.000	0.000	0.000
184	A	235	PHE	0	0.023	0.007	41.934	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	236	ILE	0	-0.038	-0.025	42.055	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	237	GLU	-1	-0.903	-0.918	38.055	-0.218	-0.218	0.000	0.000	0.000	0.000
187	A	238	GLY	0	0.054	0.002	38.224	0.002	0.002	0.000	0.000	0.000	0.000
188	A	239	CYS	0	-0.072	-0.016	35.291	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	240	TYR	0	0.024	-0.019	25.515	0.002	0.002	0.000	0.000	0.000	0.000
190	A	241	SER	0	-0.039	-0.030	30.331	0.001	0.001	0.000	0.000	0.000	0.000
191	A	242	GLN	0	0.079	0.028	25.509	0.017	0.017	0.000	0.000	0.000	0.000
192	A	243	SER	0	-0.052	-0.023	28.154	0.011	0.011	0.000	0.000	0.000	0.000
193	A	244	VAL	0	-0.020	-0.019	24.197	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	245	CYS	0	-0.008	0.001	24.905	0.032	0.032	0.000	0.000	0.000	0.000
195	A	246	ASN	0	-0.030	-0.021	26.805	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	247	GLU	-1	-0.819	-0.900	28.044	-0.126	-0.126	0.000	0.000	0.000	0.000
197	A	248	PRO	0	-0.042	-0.029	26.248	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	249	GLU	-1	-0.805	-0.897	22.728	-0.205	-0.205	0.000	0.000	0.000	0.000
199	A	250	PHE	0	-0.003	0.003	21.321	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	251	GLU	-1	-0.871	-0.925	25.304	-0.101	-0.101	0.000	0.000	0.000	0.000
201	A	252	PHE	0	-0.074	-0.041	25.216	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	253	HIS	0	-0.026	-0.020	29.677	0.023	0.023	0.000	0.000	0.000	0.000
203	A	254	PRO	0	-0.015	-0.003	33.219	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	255	ILE	0	-0.043	-0.018	34.142	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	256	MET	0	-0.052	-0.009	37.436	0.010	0.010	0.000	0.000	0.000	0.000
206	A	257	GLU	-1	-0.834	-0.938	40.955	-0.082	-0.082	0.000	0.000	0.000	0.000
207	A	258	GLY	0	-0.038	-0.020	43.881	0.004	0.004	0.000	0.000	0.000	0.000
208	A	259	TYR	0	-0.016	0.001	44.477	0.003	0.003	0.000	0.000	0.000	0.000
209	A	260	ALA	0	-0.003	-0.011	45.560	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	261	SER	0	-0.018	-0.039	47.401	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	262	VAL	0	-0.028	-0.003	43.752	0.002	0.002	0.000	0.000	0.000	0.000
212	A	263	PRO	0	0.039	0.035	46.479	0.002	0.002	0.000	0.000	0.000	0.000
213	A	264	PRO	0	-0.002	0.008	48.561	0.000	0.000	0.000	0.000	0.000	0.000
214	A	265	ALA	0	0.021	0.004	50.547	0.002	0.002	0.000	0.000	0.000	0.000
215	A	266	ASN	0	-0.066	-0.046	53.589	0.003	0.003	0.000	0.000	0.000	0.000
216	A	267	VAL	0	0.004	0.030	52.882	0.003	0.003	0.000	0.000	0.000	0.000
217	A	268	THR	0	-0.031	-0.026	54.852	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	269	ASN	0	0.072	0.005	52.039	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	270	ALA	0	0.034	0.005	53.351	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	271	GLN	0	-0.027	0.003	55.572	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	272	ALA	0	0.013	-0.005	50.210	0.001	0.001	0.000	0.000	0.000	0.000
222	A	273	SER	0	-0.076	-0.024	50.332	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	274	MET	0	-0.003	0.022	46.453	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	275	PHE	0	-0.015	-0.017	48.348	0.004	0.004	0.000	0.000	0.000	0.000
225	A	276	THR	0	-0.026	0.017	48.466	0.000	0.000	0.000	0.000	0.000	0.000
226	A	277	ASN	0	0.030	0.016	48.813	0.001	0.001	0.000	0.000	0.000	0.000
227	A	278	LEU	0	0.010	0.013	42.593	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	279	THR	0	-0.021	-0.021	46.631	0.006	0.006	0.000	0.000	0.000	0.000
229	A	280	PHE	0	0.029	0.003	41.506	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	281	SER	0	0.004	0.011	46.084	0.007	0.007	0.000	0.000	0.000	0.000
231	A	285	GLY	0	-0.008	0.010	46.993	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	286	ALA	0	0.015	0.006	42.060	0.002	0.002	0.000	0.000	0.000	0.000
233	A	287	ARG	1	0.878	0.929	42.676	0.089	0.089	0.000	0.000	0.000	0.000
234	A	288	TYR	0	-0.041	-0.039	40.185	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	289	THR	0	0.050	0.014	37.475	0.001	0.001	0.000	0.000	0.000	0.000
236	A	290	GLY	0	0.022	0.007	37.249	0.005	0.005	0.000	0.000	0.000	0.000
237	A	291	LEU	0	-0.005	-0.009	36.030	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	292	GLY	0	-0.021	-0.008	31.863	0.003	0.003	0.000	0.000	0.000	0.000
239	A	293	ASP	-1	-0.865	-0.907	29.110	-0.166	-0.166	0.000	0.000	0.000	0.000
240	A	294	MET	0	-0.065	-0.038	27.163	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	295	ASP	-1	-0.831	-0.904	30.918	-0.191	-0.191	0.000	0.000	0.000	0.000
242	A	296	ALA	0	0.001	0.001	33.093	-0.015	-0.015	0.000	0.000	0.000	0.000
243	A	297	ILE	0	-0.037	-0.017	30.944	0.000	0.000	0.000	0.000	0.000	0.000
244	A	298	ALA	0	-0.012	-0.006	35.344	0.007	0.007	0.000	0.000	0.000	0.000
245	A	299	ILE	0	-0.003	-0.012	35.820	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	300	LEU	0	0.030	0.005	39.812	0.007	0.007	0.000	0.000	0.000	0.000
247	A	301	VAL	0	-0.008	0.006	42.429	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	302	THR	0	-0.006	0.009	44.861	0.008	0.008	0.000	0.000	0.000	0.000
249	A	303	THR	0	0.036	0.023	48.329	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	304	PRO	0	0.074	0.025	50.384	0.005	0.005	0.000	0.000	0.000	0.000
251	A	305	THR	0	0.039	0.016	53.883	0.000	0.000	0.000	0.000	0.000	0.000
252	A	306	GLY	0	-0.035	-0.021	56.976	0.001	0.001	0.000	0.000	0.000	0.000
253	A	307	ALA	0	-0.027	0.010	51.725	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	308	VAL	0	0.018	0.004	50.563	0.001	0.001	0.000	0.000	0.000	0.000
255	A	309	ASN	0	-0.017	-0.005	46.921	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	310	THR	0	0.016	0.002	46.334	0.000	0.000	0.000	0.000	0.000	0.000
257	A	311	ALA	0	0.025	0.006	40.964	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	312	VAL	0	-0.005	0.013	37.716	0.006	0.006	0.000	0.000	0.000	0.000
259	A	313	LEU	0	-0.008	0.004	37.354	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	314	LYS	1	0.910	0.948	31.720	0.291	0.291	0.000	0.000	0.000	0.000
261	A	315	VAL	0	0.009	0.012	33.002	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	316	TRP	0	0.019	-0.004	27.831	0.003	0.003	0.000	0.000	0.000	0.000
263	A	317	ALA	0	0.048	0.011	28.057	0.003	0.003	0.000	0.000	0.000	0.000
264	A	318	CYS	0	-0.070	-0.007	22.238	0.018	0.018	0.000	0.000	0.000	0.000
265	A	319	VAL	0	0.017	0.008	25.516	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	320	GLU	-1	-0.776	-0.881	20.975	-0.327	-0.327	0.000	0.000	0.000	0.000
267	A	321	TYR	0	0.033	0.009	25.680	0.015	0.015	0.000	0.000	0.000	0.000
268	A	322	ARG	1	0.887	0.945	27.262	0.098	0.098	0.000	0.000	0.000	0.000
269	A	323	PRO	0	-0.023	-0.008	28.340	0.006	0.006	0.000	0.000	0.000	0.000
270	A	324	ASN	0	0.019	0.012	31.254	0.016	0.016	0.000	0.000	0.000	0.000
271	A	325	PRO	0	-0.002	-0.027	33.395	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	326	ASN	0	-0.030	-0.003	34.862	0.006	0.006	0.000	0.000	0.000	0.000
273	A	327	SER	0	-0.028	-0.016	34.675	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	328	THR	0	0.023	-0.001	35.244	0.000	0.000	0.000	0.000	0.000	0.000
275	A	329	LEU	0	0.021	0.001	31.978	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	330	TYR	0	0.032	0.024	29.942	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	331	GLU	-1	-0.986	-0.984	29.712	-0.080	-0.080	0.000	0.000	0.000	0.000
278	A	332	PHE	0	-0.068	-0.036	27.265	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	333	ALA	0	-0.079	-0.042	25.406	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	334	ARG	1	0.916	0.959	19.761	0.319	0.319	0.000	0.000	0.000	0.000
281	A	335	GLU	-1	-0.914	-0.949	18.815	-0.076	-0.076	0.000	0.000	0.000	0.000
282	A	336	SER	0	-0.017	0.009	18.905	-0.060	-0.060	0.000	0.000	0.000	0.000
283	A	337	PRO	0	-0.052	-0.030	13.955	0.021	0.021	0.000	0.000	0.000	0.000
284	A	338	ALA	0	0.008	0.001	12.191	0.042	0.042	0.000	0.000	0.000	0.000
285	A	339	ASN	0	-0.072	-0.043	13.409	-0.071	-0.071	0.000	0.000	0.000	0.000
286	A	340	ASP	-1	-0.733	-0.851	9.825	-1.494	-1.494	0.000	0.000	0.000	0.000
287	A	341	GLU	-1	-0.795	-0.913	12.235	-0.336	-0.336	0.000	0.000	0.000	0.000
288	A	342	TYR	0	-0.040	-0.012	10.354	-0.093	-0.093	0.000	0.000	0.000	0.000
289	A	343	ALA	0	-0.037	-0.022	11.819	-0.043	-0.043	0.000	0.000	0.000	0.000
290	A	344	LEU	0	0.021	0.009	13.205	0.044	0.044	0.000	0.000	0.000	0.000
291	A	345	ALA	0	-0.005	0.004	15.133	0.058	0.058	0.000	0.000	0.000	0.000
292	A	346	ALA	0	-0.027	-0.018	14.277	0.045	0.045	0.000	0.000	0.000	0.000
293	A	347	TYR	0	0.034	0.022	16.326	0.065	0.065	0.000	0.000	0.000	0.000
294	A	348	ARG	1	0.917	0.947	18.745	0.352	0.352	0.000	0.000	0.000	0.000
295	A	349	LYS	1	0.916	0.980	18.976	0.575	0.575	0.000	0.000	0.000	0.000
296	A	350	ILE	0	-0.010	-0.017	16.533	0.024	0.024	0.000	0.000	0.000	0.000
297	A	351	ALA	0	0.017	0.004	20.941	0.032	0.032	0.000	0.000	0.000	0.000
298	A	352	ARG	1	0.836	0.921	23.761	0.332	0.332	0.000	0.000	0.000	0.000
299	A	353	ASP	-1	-0.901	-0.953	23.185	-0.382	-0.382	0.000	0.000	0.000	0.000
300	A	354	ILE	0	-0.047	0.008	23.661	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	355	PRO	0	0.001	0.002	26.411	0.023	0.023	0.000	0.000	0.000	0.000
302	A	356	ILE	0	-0.017	-0.001	29.607	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	357	ALA	0	0.000	-0.007	31.515	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	358	VAL	0	0.001	0.007	28.765	0.002	0.002	0.000	0.000	0.000	0.000
305	A	359	ALA	0	0.088	0.059	32.301	0.011	0.011	0.000	0.000	0.000	0.000
306	A	360	CYS	0	-0.106	-0.047	32.499	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	361	LYS	1	0.848	0.894	32.671	0.229	0.229	0.000	0.000	0.000	0.000
308	A	362	ASP	-1	-0.914	-0.947	28.878	-0.336	-0.336	0.000	0.000	0.000	0.000
309	A	363	ASN	0	-0.025	-0.022	25.221	-0.017	-0.017	0.000	0.000	0.000	0.000

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