FMO DATABASE

FMODB ID: J34Z9

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	OptAll
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	-4157338.285157
FMO2-HF: Nuclear repulsion	4040344.456162
FMO2-HF: Total energy	-116993.828995
FMO2-MP2: Total energy	-117329.415633

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.
-0.352	3.437	0.872	-1.456	-3.205	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 : 0.041 / q_NPA : 0.007

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	0.060	0.040	3.902	-0.957	0.806	-0.005	-0.637	-1.122	0.000
4	A	58	LYS	1	0.810	0.892	2.611	0.672	2.605	0.878	-0.813	-1.997	0.002
5	A	59	MET	0	0.016	0.032	4.987	0.491	0.584	-0.001	-0.006	-0.086	0.000
6	A	60	SER	0	-0.005	-0.018	5.432	-1.371	-1.371	0.000	0.000	0.000	0.000
7	A	61	ALA	0	0.004	-0.006	6.896	0.158	0.158	0.000	0.000	0.000	0.000
8	A	62	PRO	0	0.025	0.004	8.844	0.144	0.144	0.000	0.000	0.000	0.000
9	A	63	GLY	0	0.076	0.040	10.463	0.168	0.168	0.000	0.000	0.000	0.000
10	A	64	LEU	0	-0.035	-0.033	8.645	0.142	0.142	0.000	0.000	0.000	0.000
11	A	65	ASP	-1	-0.782	-0.891	11.410	-1.224	-1.224	0.000	0.000	0.000	0.000
12	A	66	PHE	0	0.006	0.015	14.205	0.132	0.132	0.000	0.000	0.000	0.000
13	A	67	LEU	0	0.016	0.010	13.406	0.087	0.087	0.000	0.000	0.000	0.000
14	A	68	LYS	1	0.800	0.899	12.376	1.548	1.548	0.000	0.000	0.000	0.000
15	A	69	CYS	0	-0.047	-0.017	17.837	0.095	0.095	0.000	0.000	0.000	0.000
16	A	70	ALA	0	0.016	0.009	19.668	0.066	0.066	0.000	0.000	0.000	0.000
17	A	71	PHE	0	-0.007	-0.003	19.075	0.045	0.045	0.000	0.000	0.000	0.000
18	A	72	ALA	0	-0.002	0.015	20.034	0.034	0.034	0.000	0.000	0.000	0.000
19	A	73	SER	0	0.023	0.008	22.123	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	74	PRO	0	-0.053	-0.016	23.449	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	75	ASH	0	-0.044	-0.014	21.712	0.021	0.021	0.000	0.000	0.000	0.000
22	A	76	PHE	0	0.014	-0.006	17.672	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	77	SER	0	-0.003	-0.009	21.992	0.032	0.032	0.000	0.000	0.000	0.000
24	A	78	THR	0	0.010	0.005	21.179	0.064	0.064	0.000	0.000	0.000	0.000
25	A	79	ASP	-1	-0.717	-0.839	21.182	-0.629	-0.629	0.000	0.000	0.000	0.000
26	A	80	PRO	0	-0.037	-0.010	16.374	0.019	0.019	0.000	0.000	0.000	0.000
27	A	81	GLY	0	0.006	-0.013	17.072	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	82	LYS	1	0.807	0.894	13.017	1.190	1.190	0.000	0.000	0.000	0.000
29	A	83	GLY	0	0.065	0.036	17.142	0.045	0.045	0.000	0.000	0.000	0.000
30	A	84	ILE	0	-0.035	-0.016	17.514	-0.091	-0.091	0.000	0.000	0.000	0.000
31	A	85	PRO	0	-0.037	-0.002	13.153	0.023	0.023	0.000	0.000	0.000	0.000
32	A	86	ASP	-1	-0.732	-0.869	15.061	-0.190	-0.190	0.000	0.000	0.000	0.000
33	A	87	LYS	1	0.778	0.869	17.078	0.178	0.178	0.000	0.000	0.000	0.000
34	A	88	PHE	0	-0.038	0.007	18.755	0.054	0.054	0.000	0.000	0.000	0.000
35	A	89	GLN	0	0.019	-0.004	15.282	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	90	GLY	0	0.017	0.010	19.590	0.013	0.013	0.000	0.000	0.000	0.000
37	A	91	LEU	0	-0.019	-0.004	22.568	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	92	VAL	0	0.028	0.007	22.888	0.015	0.015	0.000	0.000	0.000	0.000
39	A	93	LEU	0	0.024	0.011	24.708	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	94	PRO	0	0.017	0.002	21.616	0.006	0.006	0.000	0.000	0.000	0.000
41	A	95	LYS	1	0.847	0.945	24.659	0.204	0.204	0.000	0.000	0.000	0.000
42	A	96	LYS	1	0.792	0.867	20.520	0.517	0.517	0.000	0.000	0.000	0.000
43	A	97	HIS	0	0.019	0.015	26.642	0.013	0.013	0.000	0.000	0.000	0.000
44	A	98	CYS	0	-0.006	-0.016	29.420	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	99	LEU	0	0.006	0.019	31.550	0.016	0.016	0.000	0.000	0.000	0.000
46	A	100	THR	0	-0.051	-0.037	34.568	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	101	GLN	0	0.042	0.029	36.809	0.013	0.013	0.000	0.000	0.000	0.000
48	A	102	SER	0	0.018	0.008	40.458	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	103	ILE	0	-0.035	-0.009	41.980	0.007	0.007	0.000	0.000	0.000	0.000
50	A	104	THR	0	0.012	0.002	44.788	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	105	PHE	0	-0.004	-0.014	42.240	0.002	0.002	0.000	0.000	0.000	0.000
52	A	106	THR	0	-0.020	-0.048	48.459	0.002	0.002	0.000	0.000	0.000	0.000
53	A	107	PRO	0	-0.041	0.006	52.078	0.001	0.001	0.000	0.000	0.000	0.000
54	A	108	GLY	0	-0.042	-0.038	53.879	0.005	0.005	0.000	0.000	0.000	0.000
55	A	109	LYS	1	0.806	0.910	52.145	0.108	0.108	0.000	0.000	0.000	0.000
56	A	110	GLN	0	0.026	0.024	48.722	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	111	THR	0	-0.046	-0.039	46.384	0.002	0.002	0.000	0.000	0.000	0.000
58	A	112	MET	0	0.018	0.026	41.462	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	113	LEU	0	-0.018	-0.029	39.783	0.002	0.002	0.000	0.000	0.000	0.000
60	A	114	LEU	0	0.047	0.028	38.957	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	115	VAL	0	0.005	-0.013	33.334	0.003	0.003	0.000	0.000	0.000	0.000
62	A	116	ALA	0	0.042	0.014	34.815	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	117	PRO	0	-0.017	0.003	31.383	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	118	ILE	0	0.044	0.016	33.275	0.011	0.011	0.000	0.000	0.000	0.000
65	A	119	PRO	0	-0.003	0.002	33.192	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	120	GLY	0	0.028	0.008	33.744	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	121	ILE	0	-0.087	-0.047	36.306	0.003	0.003	0.000	0.000	0.000	0.000
68	A	122	ALA	0	-0.006	0.016	35.080	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	123	CYS	0	-0.050	-0.035	35.831	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	124	LEU	0	0.019	0.017	38.570	0.007	0.007	0.000	0.000	0.000	0.000
71	A	125	LYS	1	0.890	0.949	42.122	0.146	0.146	0.000	0.000	0.000	0.000
72	A	126	ALA	0	0.028	0.017	44.804	0.007	0.007	0.000	0.000	0.000	0.000
73	A	127	GLU	-1	-0.825	-0.893	47.749	-0.121	-0.121	0.000	0.000	0.000	0.000
74	A	128	ALA	0	0.050	0.036	50.476	0.005	0.005	0.000	0.000	0.000	0.000
75	A	129	ASN	0	0.022	0.002	52.665	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	130	VAL	0	-0.023	-0.017	52.502	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	131	GLY	0	-0.001	0.005	52.819	0.004	0.004	0.000	0.000	0.000	0.000
78	A	132	ALA	0	-0.085	-0.030	54.055	0.004	0.004	0.000	0.000	0.000	0.000
79	A	133	SER	0	-0.036	-0.050	52.285	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	135	PHE	0	-0.005	-0.035	47.890	0.001	0.001	0.000	0.000	0.000	0.000
81	A	136	SER	0	-0.046	0.003	51.088	0.002	0.002	0.000	0.000	0.000	0.000
82	A	137	GLY	0	-0.009	-0.016	52.575	0.001	0.001	0.000	0.000	0.000	0.000
83	A	138	VAL	0	-0.068	-0.027	50.850	0.002	0.002	0.000	0.000	0.000	0.000
84	A	139	PRO	0	-0.008	0.020	50.190	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	140	LEU	0	-0.004	-0.016	44.010	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	141	ALA	0	-0.005	0.010	46.048	0.000	0.000	0.000	0.000	0.000	0.000
87	A	142	SER	0	-0.026	-0.043	42.616	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	143	VAL	0	-0.013	-0.012	40.600	0.002	0.002	0.000	0.000	0.000	0.000
89	A	144	GLU	-1	-0.785	-0.873	39.451	-0.150	-0.150	0.000	0.000	0.000	0.000
90	A	145	PHE	0	-0.017	-0.006	32.155	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	146	PRO	0	-0.012	-0.003	34.977	0.011	0.011	0.000	0.000	0.000	0.000
92	A	147	GLY	0	-0.004	-0.013	35.741	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	148	PHE	0	0.059	0.032	36.656	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	149	ASP	-1	-0.841	-0.921	38.838	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	150	GLN	0	-0.086	-0.053	37.224	0.007	0.007	0.000	0.000	0.000	0.000
96	A	151	LEU	0	-0.050	-0.015	32.327	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	152	PHE	0	-0.017	-0.008	34.171	0.003	0.003	0.000	0.000	0.000	0.000
98	A	153	GLY	0	0.036	0.041	39.292	0.007	0.007	0.000	0.000	0.000	0.000
99	A	154	THR	0	-0.018	-0.018	42.495	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	155	SER	0	-0.074	-0.058	45.721	0.002	0.002	0.000	0.000	0.000	0.000
101	A	156	ALA	0	0.058	0.032	43.140	0.000	0.000	0.000	0.000	0.000	0.000
102	A	157	THR	0	-0.074	-0.058	44.578	0.003	0.003	0.000	0.000	0.000	0.000
103	A	158	ASP	-1	-0.763	-0.861	43.957	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	159	THR	0	0.009	0.013	39.009	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	160	ALA	0	-0.006	0.011	38.301	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	161	ALA	0	-0.033	-0.013	38.345	0.003	0.003	0.000	0.000	0.000	0.000
107	A	162	ASN	0	-0.006	0.000	35.281	0.005	0.005	0.000	0.000	0.000	0.000
108	A	163	VAL	0	-0.024	-0.006	31.863	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	164	THR	0	0.003	0.013	33.357	0.002	0.002	0.000	0.000	0.000	0.000
110	A	165	ALA	0	0.005	0.005	31.217	0.006	0.006	0.000	0.000	0.000	0.000
111	A	166	PHE	0	-0.040	-0.025	29.385	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	167	ARG	1	0.845	0.906	21.053	0.240	0.240	0.000	0.000	0.000	0.000
113	A	168	TYR	0	0.031	0.004	26.520	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	169	ALA	0	-0.008	0.003	21.176	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	170	SER	0	-0.026	-0.028	22.582	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	171	MET	0	-0.005	0.007	24.549	0.029	0.029	0.000	0.000	0.000	0.000
117	A	172	ALA	0	0.014	0.013	26.949	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	173	ALA	0	-0.005	-0.002	29.040	0.015	0.015	0.000	0.000	0.000	0.000
119	A	174	GLY	0	0.031	0.011	32.206	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	175	VAL	0	-0.042	-0.016	33.958	0.010	0.010	0.000	0.000	0.000	0.000
121	A	176	TYR	0	-0.004	-0.016	31.049	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	177	PRO	0	-0.026	-0.007	37.727	0.008	0.008	0.000	0.000	0.000	0.000
123	A	178	THR	0	-0.015	-0.031	41.178	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	179	SER	0	-0.050	-0.024	43.526	0.003	0.003	0.000	0.000	0.000	0.000
125	A	180	ASN	0	0.039	0.015	46.025	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	181	LEU	0	0.055	0.009	44.456	0.002	0.002	0.000	0.000	0.000	0.000
127	A	182	MET	0	-0.057	-0.022	48.220	0.001	0.001	0.000	0.000	0.000	0.000
128	A	183	GLN	0	-0.012	-0.005	50.552	0.001	0.001	0.000	0.000	0.000	0.000
129	A	184	PHE	0	-0.011	0.007	46.757	0.002	0.002	0.000	0.000	0.000	0.000
130	A	185	ALA	0	0.028	0.002	49.534	0.003	0.003	0.000	0.000	0.000	0.000
131	A	186	GLY	0	0.044	0.023	48.339	0.003	0.003	0.000	0.000	0.000	0.000
132	A	187	SER	0	-0.046	-0.012	44.513	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	188	ILE	0	-0.034	0.001	39.090	0.004	0.004	0.000	0.000	0.000	0.000
134	A	189	GLN	0	-0.015	-0.016	40.350	0.000	0.000	0.000	0.000	0.000	0.000
135	A	190	VAL	0	-0.013	-0.013	34.712	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	191	TYR	0	0.012	-0.012	36.438	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	192	LYS	1	0.838	0.927	29.442	0.290	0.290	0.000	0.000	0.000	0.000
138	A	193	ILE	0	0.020	0.014	35.644	0.008	0.008	0.000	0.000	0.000	0.000
139	A	194	PRO	0	0.026	0.034	35.428	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	195	LEU	0	-0.061	-0.031	36.426	0.010	0.010	0.000	0.000	0.000	0.000
141	A	196	LYS	1	0.866	0.925	33.643	0.141	0.141	0.000	0.000	0.000	0.000
142	A	197	GLN	0	0.063	0.034	38.176	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	198	VAL	0	-0.002	0.011	40.123	0.002	0.002	0.000	0.000	0.000	0.000
144	A	199	LEU	0	-0.047	-0.024	42.974	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	200	ASN	0	0.025	0.026	45.867	0.006	0.006	0.000	0.000	0.000	0.000
146	A	201	SER	0	-0.050	-0.054	48.911	0.003	0.003	0.000	0.000	0.000	0.000
147	A	202	TYR	0	0.011	0.000	52.459	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	203	SER	0	-0.030	-0.028	56.047	0.003	0.003	0.000	0.000	0.000	0.000
149	A	204	GLN	0	0.019	0.013	59.402	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	205	THR	0	-0.006	0.001	61.564	0.002	0.002	0.000	0.000	0.000	0.000
151	A	206	VAL	0	0.011	0.017	63.584	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	501	ALA	0	0.005	0.003	66.300	0.002	0.002	0.000	0.000	0.000	0.000
153	A	207	THR	0	-0.012	0.002	68.757	0.001	0.001	0.000	0.000	0.000	0.000
154	A	502	VAL	0	0.020	0.001	71.342	0.000	0.000	0.000	0.000	0.000	0.000
155	A	503	PRO	0	-0.006	0.014	72.442	0.000	0.000	0.000	0.000	0.000	0.000
156	A	504	PRO	0	-0.003	-0.012	70.219	0.000	0.000	0.000	0.000	0.000	0.000
157	A	208	THR	0	0.006	-0.004	66.456	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	209	ASN	0	-0.024	-0.029	64.418	0.000	0.000	0.000	0.000	0.000	0.000
159	A	210	LEU	0	-0.011	0.007	59.844	0.001	0.001	0.000	0.000	0.000	0.000
160	A	211	ALA	0	0.049	0.027	57.481	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	212	GLN	0	-0.028	-0.015	55.269	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	213	ASN	0	-0.015	-0.005	50.076	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	214	THR	0	0.007	0.000	49.035	0.001	0.001	0.000	0.000	0.000	0.000
164	A	215	ILE	0	-0.018	0.007	42.721	0.000	0.000	0.000	0.000	0.000	0.000
165	A	216	ALA	0	0.028	0.020	44.822	0.001	0.001	0.000	0.000	0.000	0.000
166	A	217	ILE	0	-0.014	-0.024	40.450	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	218	ASP	-1	-0.820	-0.901	42.393	-0.087	-0.087	0.000	0.000	0.000	0.000
168	A	219	GLY	0	0.024	-0.006	41.755	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	220	LEU	0	-0.015	-0.019	42.758	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	221	GLU	-1	-0.827	-0.931	44.606	-0.101	-0.101	0.000	0.000	0.000	0.000
171	A	222	ALA	0	-0.034	-0.015	42.554	0.000	0.000	0.000	0.000	0.000	0.000
172	A	223	LEU	0	-0.013	-0.003	42.960	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	224	ASP	-1	-0.756	-0.831	45.350	-0.104	-0.104	0.000	0.000	0.000	0.000
174	A	225	ALA	0	-0.048	-0.021	44.962	0.004	0.004	0.000	0.000	0.000	0.000
175	A	226	LEU	0	0.012	0.006	42.796	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	227	PRO	0	-0.016	0.011	39.335	0.005	0.005	0.000	0.000	0.000	0.000
177	A	228	ASN	0	0.030	-0.001	38.248	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	229	ASN	0	-0.028	-0.004	35.387	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	230	ASN	0	-0.023	-0.023	36.841	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	231	TYR	0	-0.024	0.010	35.033	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	232	SER	0	0.043	-0.005	37.417	0.011	0.011	0.000	0.000	0.000	0.000
182	A	233	GLY	0	0.026	0.025	40.178	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	234	SER	0	0.038	0.010	41.159	0.009	0.009	0.000	0.000	0.000	0.000
184	A	235	PHE	0	0.020	0.007	41.783	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	236	ILE	0	-0.032	-0.015	42.174	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	237	GLU	-1	-0.934	-0.961	38.372	-0.224	-0.224	0.000	0.000	0.000	0.000
187	A	238	GLY	0	0.062	0.023	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	239	CYS	0	-0.058	-0.009	34.984	-0.011	-0.011	0.000	0.000	0.000	0.000
189	A	240	TYR	0	0.012	-0.015	25.185	0.005	0.005	0.000	0.000	0.000	0.000
190	A	241	SER	0	-0.023	-0.026	29.994	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	242	GLN	0	0.065	0.015	25.358	0.012	0.012	0.000	0.000	0.000	0.000
192	A	243	SER	0	-0.053	-0.035	27.695	0.017	0.017	0.000	0.000	0.000	0.000
193	A	244	VAL	0	0.005	-0.007	23.776	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	245	CYS	0	-0.016	-0.006	24.139	0.034	0.034	0.000	0.000	0.000	0.000
195	A	246	ASN	0	-0.029	-0.023	26.079	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	247	GLU	-1	-0.791	-0.869	28.225	-0.125	-0.125	0.000	0.000	0.000	0.000
197	A	248	PRO	0	-0.021	-0.029	26.105	-0.023	-0.023	0.000	0.000	0.000	0.000
198	A	249	GLU	-1	-0.826	-0.895	21.907	-0.189	-0.189	0.000	0.000	0.000	0.000
199	A	250	PHE	0	-0.004	-0.007	20.498	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	251	GLU	-1	-0.854	-0.924	24.567	-0.093	-0.093	0.000	0.000	0.000	0.000
201	A	252	PHE	0	-0.068	-0.029	25.030	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	253	HIS	0	-0.002	-0.010	29.313	0.026	0.026	0.000	0.000	0.000	0.000
203	A	254	PRO	0	-0.021	-0.015	32.829	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	255	ILE	0	-0.032	-0.019	34.167	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	256	MET	0	-0.075	-0.008	36.996	0.011	0.011	0.000	0.000	0.000	0.000
206	A	257	GLU	-1	-0.816	-0.936	40.574	-0.086	-0.086	0.000	0.000	0.000	0.000
207	A	258	GLY	0	-0.025	-0.017	43.661	0.004	0.004	0.000	0.000	0.000	0.000
208	A	259	TYR	0	-0.008	-0.005	44.154	0.002	0.002	0.000	0.000	0.000	0.000
209	A	260	ALA	0	0.005	-0.006	45.457	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	261	SER	0	-0.040	-0.044	47.126	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	262	VAL	0	-0.011	0.005	43.172	0.003	0.003	0.000	0.000	0.000	0.000
212	A	263	PRO	0	0.035	0.037	45.958	0.003	0.003	0.000	0.000	0.000	0.000
213	A	264	PRO	0	0.015	0.018	48.640	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	265	ALA	0	0.029	0.014	50.428	0.002	0.002	0.000	0.000	0.000	0.000
215	A	266	ASN	0	-0.067	-0.044	53.344	0.004	0.004	0.000	0.000	0.000	0.000
216	A	267	VAL	0	-0.009	0.018	52.384	0.003	0.003	0.000	0.000	0.000	0.000
217	A	268	THR	0	-0.023	-0.021	54.078	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	269	ASN	0	0.062	-0.002	51.516	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	270	ALA	0	0.022	0.007	52.786	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	271	GLN	0	-0.015	0.005	54.918	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	272	ALA	0	0.021	-0.001	49.478	0.002	0.002	0.000	0.000	0.000	0.000
222	A	273	SER	0	-0.067	-0.022	49.714	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	274	MET	0	-0.028	0.004	45.774	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	275	PHE	0	-0.008	-0.002	48.209	0.003	0.003	0.000	0.000	0.000	0.000
225	A	276	THR	0	-0.001	0.001	47.512	0.001	0.001	0.000	0.000	0.000	0.000
226	A	277	ASN	0	0.041	0.033	48.329	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	278	LEU	0	0.012	0.015	41.946	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	279	THR	0	-0.048	-0.041	45.998	0.007	0.007	0.000	0.000	0.000	0.000
229	A	280	PHE	0	0.023	-0.001	41.077	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	281	SER	0	0.009	0.012	46.104	0.008	0.008	0.000	0.000	0.000	0.000
231	A	285	GLY	0	-0.016	0.004	46.708	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	286	ALA	0	0.015	0.009	42.147	0.002	0.002	0.000	0.000	0.000	0.000
233	A	287	ARG	1	0.844	0.909	42.746	0.092	0.092	0.000	0.000	0.000	0.000
234	A	288	TYR	0	-0.015	-0.021	39.533	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	289	THR	0	0.017	0.000	37.545	0.002	0.002	0.000	0.000	0.000	0.000
236	A	290	GLY	0	0.028	0.007	36.713	0.003	0.003	0.000	0.000	0.000	0.000
237	A	291	LEU	0	0.004	-0.008	35.496	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	292	GLY	0	-0.010	0.003	31.105	0.004	0.004	0.000	0.000	0.000	0.000
239	A	293	ASP	-1	-0.859	-0.907	28.261	-0.173	-0.173	0.000	0.000	0.000	0.000
240	A	294	MET	0	-0.058	-0.033	26.775	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	295	ASP	-1	-0.856	-0.918	30.294	-0.197	-0.197	0.000	0.000	0.000	0.000
242	A	296	ALA	0	0.010	0.021	32.576	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	297	ILE	0	-0.019	-0.009	30.711	0.004	0.004	0.000	0.000	0.000	0.000
244	A	298	ALA	0	-0.001	0.001	34.981	0.006	0.006	0.000	0.000	0.000	0.000
245	A	299	ILE	0	-0.012	-0.011	35.257	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	300	LEU	0	0.026	0.009	39.210	0.008	0.008	0.000	0.000	0.000	0.000
247	A	301	VAL	0	-0.010	-0.003	42.013	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	302	THR	0	-0.005	0.005	44.512	0.009	0.009	0.000	0.000	0.000	0.000
249	A	303	THR	0	0.019	0.014	48.045	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	304	PRO	0	0.080	0.029	50.363	0.005	0.005	0.000	0.000	0.000	0.000
251	A	305	THR	0	0.027	0.006	53.927	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	306	GLY	0	-0.019	-0.010	56.797	0.001	0.001	0.000	0.000	0.000	0.000
253	A	307	ALA	0	-0.021	0.011	51.676	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	308	VAL	0	0.029	0.015	50.840	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	309	ASN	0	-0.023	-0.002	47.074	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	310	THR	0	-0.013	-0.014	46.111	0.001	0.001	0.000	0.000	0.000	0.000
257	A	311	ALA	0	0.048	0.019	40.638	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	312	VAL	0	-0.022	0.003	37.640	0.007	0.007	0.000	0.000	0.000	0.000
259	A	313	LEU	0	0.006	0.018	36.872	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	314	LYS	1	0.850	0.910	31.803	0.292	0.292	0.000	0.000	0.000	0.000
261	A	315	VAL	0	0.036	0.019	32.512	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	316	TRP	0	0.005	-0.007	27.540	0.003	0.003	0.000	0.000	0.000	0.000
263	A	317	ALA	0	0.048	0.017	27.678	0.002	0.002	0.000	0.000	0.000	0.000
264	A	318	CYS	0	-0.063	-0.003	21.750	0.017	0.017	0.000	0.000	0.000	0.000
265	A	319	VAL	0	0.030	0.011	25.289	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	320	GLU	-1	-0.798	-0.881	20.734	-0.342	-0.342	0.000	0.000	0.000	0.000
267	A	321	TYR	0	0.043	0.022	25.502	0.016	0.016	0.000	0.000	0.000	0.000
268	A	322	ARG	1	0.887	0.936	27.008	0.096	0.096	0.000	0.000	0.000	0.000
269	A	323	PRO	0	-0.002	0.004	28.263	0.008	0.008	0.000	0.000	0.000	0.000
270	A	324	ASN	0	-0.014	-0.021	31.201	0.017	0.017	0.000	0.000	0.000	0.000
271	A	325	PRO	0	0.004	-0.021	33.226	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	326	ASN	0	-0.056	-0.010	34.849	0.007	0.007	0.000	0.000	0.000	0.000
273	A	327	SER	0	-0.010	-0.011	35.063	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	328	THR	0	0.034	0.001	34.816	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	329	LEU	0	0.012	0.007	32.122	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	330	TYR	0	-0.008	-0.014	29.825	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	331	GLU	-1	-0.971	-0.977	29.400	-0.105	-0.105	0.000	0.000	0.000	0.000
278	A	332	PHE	0	-0.053	-0.026	27.465	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	333	ALA	0	-0.051	-0.014	25.582	-0.030	-0.030	0.000	0.000	0.000	0.000
280	A	334	ARG	1	0.910	0.947	20.022	0.333	0.333	0.000	0.000	0.000	0.000
281	A	335	GLU	-1	-0.924	-0.954	18.684	-0.080	-0.080	0.000	0.000	0.000	0.000
282	A	336	SER	0	-0.030	-0.008	18.914	-0.068	-0.068	0.000	0.000	0.000	0.000
283	A	337	PRO	0	-0.039	-0.018	13.893	0.023	0.023	0.000	0.000	0.000	0.000
284	A	338	ALA	0	0.004	-0.006	11.521	0.030	0.030	0.000	0.000	0.000	0.000
285	A	339	ASN	0	-0.082	-0.041	12.871	-0.068	-0.068	0.000	0.000	0.000	0.000
286	A	340	ASP	-1	-0.761	-0.862	9.332	-1.525	-1.525	0.000	0.000	0.000	0.000
287	A	341	GLU	-1	-0.734	-0.872	11.783	-0.297	-0.297	0.000	0.000	0.000	0.000
288	A	342	TYR	0	-0.053	-0.011	10.067	-0.107	-0.107	0.000	0.000	0.000	0.000
289	A	343	ALA	0	-0.019	-0.018	11.613	-0.044	-0.044	0.000	0.000	0.000	0.000
290	A	344	LEU	0	0.024	0.016	13.094	0.043	0.043	0.000	0.000	0.000	0.000
291	A	345	ALA	0	-0.002	0.001	15.342	0.048	0.048	0.000	0.000	0.000	0.000
292	A	346	ALA	0	-0.034	-0.024	13.949	0.032	0.032	0.000	0.000	0.000	0.000
293	A	347	TYR	0	0.037	0.017	16.036	0.052	0.052	0.000	0.000	0.000	0.000
294	A	348	ARG	1	0.874	0.928	18.484	0.332	0.332	0.000	0.000	0.000	0.000
295	A	349	LYS	1	0.911	0.974	18.653	0.551	0.551	0.000	0.000	0.000	0.000
296	A	350	ILE	0	-0.025	-0.021	16.511	0.022	0.022	0.000	0.000	0.000	0.000
297	A	351	ALA	0	0.013	-0.002	20.828	0.029	0.029	0.000	0.000	0.000	0.000
298	A	352	ARG	1	0.834	0.924	23.695	0.328	0.328	0.000	0.000	0.000	0.000
299	A	353	ASP	-1	-0.875	-0.942	22.779	-0.385	-0.385	0.000	0.000	0.000	0.000
300	A	354	ILE	0	-0.055	-0.005	23.330	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	355	PRO	0	-0.003	0.007	26.027	0.026	0.026	0.000	0.000	0.000	0.000
302	A	356	ILE	0	-0.013	-0.008	29.336	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	357	ALA	0	-0.008	-0.010	31.194	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	358	VAL	0	0.010	0.009	28.408	0.002	0.002	0.000	0.000	0.000	0.000
305	A	359	ALA	0	0.067	0.047	31.913	0.014	0.014	0.000	0.000	0.000	0.000
306	A	360	CYS	0	-0.065	-0.027	32.051	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	361	LYS	1	0.802	0.878	32.320	0.246	0.246	0.000	0.000	0.000	0.000
308	A	362	ASP	-1	-0.850	-0.931	28.689	-0.345	-0.345	0.000	0.000	0.000	0.000
309	A	363	ASN	0	-0.022	0.004	24.805	-0.010	-0.010	0.000	0.000	0.000	0.000

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