FMO DATABASE

FMODB ID: 4974N

Calculation Name: 2NQ2-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NQ2

Chain ID: C

ChEMBL ID:

UniProt ID: Q57130

Base Structure: X-ray

Registration Date: 2023-09-20

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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3206967.278314
FMO2-HF: Nuclear repulsion	3108959.934988
FMO2-HF: Total energy	-98007.343327
FMO2-MP2: Total energy	-98296.76782

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(C:2:ASN)

Summations of interaction energy for fragment #1(C:2: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.
0.704	5.182	0.241	-1.865	-2.853	0.005

Interaction energy analysis for fragmet #1(C:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.000

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	C	4	ALA	0	-0.051	-0.016	3.747	-2.955	-0.561	-0.006	-1.253	-1.134	0.006
4	C	5	LEU	0	-0.038	-0.023	6.318	0.351	0.351	0.000	0.000	0.000	0.000
5	C	6	SER	0	-0.038	-0.034	8.621	0.080	0.080	0.000	0.000	0.000	0.000
6	C	7	VAL	0	-0.013	0.013	10.459	-0.086	-0.086	0.000	0.000	0.000	0.000
7	C	8	GLU	-1	-0.791	-0.876	11.707	1.367	1.367	0.000	0.000	0.000	0.000
8	C	9	ASN	0	-0.012	-0.036	15.784	-0.073	-0.073	0.000	0.000	0.000	0.000
9	C	10	LEU	0	-0.007	0.016	18.512	-0.034	-0.034	0.000	0.000	0.000	0.000
10	C	11	GLY	0	0.028	0.029	20.353	-0.032	-0.032	0.000	0.000	0.000	0.000
11	C	12	PHE	0	-0.027	-0.032	22.445	0.005	0.005	0.000	0.000	0.000	0.000
12	C	13	TYR	0	0.013	-0.006	26.094	-0.010	-0.010	0.000	0.000	0.000	0.000
13	C	14	TYR	0	0.008	0.019	29.165	0.000	0.000	0.000	0.000	0.000	0.000
14	C	15	GLN	0	0.033	-0.007	30.858	-0.012	-0.012	0.000	0.000	0.000	0.000
15	C	16	ALA	0	0.000	0.017	33.985	-0.004	-0.004	0.000	0.000	0.000	0.000
16	C	17	GLU	-1	-0.847	-0.925	33.628	0.052	0.052	0.000	0.000	0.000	0.000
17	C	18	ASN	0	-0.073	-0.023	35.273	0.004	0.004	0.000	0.000	0.000	0.000
18	C	19	PHE	0	-0.026	-0.010	29.599	-0.001	-0.001	0.000	0.000	0.000	0.000
19	C	20	LEU	0	-0.036	-0.028	28.383	0.005	0.005	0.000	0.000	0.000	0.000
20	C	21	PHE	0	-0.011	0.014	25.126	-0.004	-0.004	0.000	0.000	0.000	0.000
21	C	22	GLN	0	0.006	-0.020	25.347	0.022	0.022	0.000	0.000	0.000	0.000
22	C	23	GLN	0	0.011	0.001	22.052	0.005	0.005	0.000	0.000	0.000	0.000
23	C	24	LEU	0	-0.004	0.013	18.813	0.000	0.000	0.000	0.000	0.000	0.000
24	C	25	ASN	0	-0.031	-0.023	16.278	0.127	0.127	0.000	0.000	0.000	0.000
25	C	26	PHE	0	0.020	0.001	13.199	-0.089	-0.089	0.000	0.000	0.000	0.000
26	C	27	ASP	-1	-0.869	-0.916	8.656	1.288	1.288	0.000	0.000	0.000	0.000
27	C	28	LEU	0	-0.003	0.007	8.689	-0.260	-0.260	0.000	0.000	0.000	0.000
28	C	29	ASN	0	-0.028	-0.026	3.355	-0.104	0.400	0.011	-0.187	-0.328	0.000
29	C	30	LYS	1	0.950	0.960	2.611	2.519	4.015	0.237	-0.421	-1.312	-0.001
30	C	31	GLY	0	0.060	0.044	4.706	-0.271	-0.187	-0.001	-0.004	-0.079	0.000
31	C	32	ASP	-1	-0.834	-0.874	7.518	-0.876	-0.876	0.000	0.000	0.000	0.000
32	C	33	ILE	0	0.001	0.001	9.376	0.096	0.096	0.000	0.000	0.000	0.000
33	C	34	LEU	0	-0.048	-0.018	13.030	0.043	0.043	0.000	0.000	0.000	0.000
34	C	35	ALA	0	0.004	0.005	14.763	0.024	0.024	0.000	0.000	0.000	0.000
35	C	36	VAL	0	-0.009	-0.013	18.484	0.025	0.025	0.000	0.000	0.000	0.000
36	C	37	LEU	0	-0.012	-0.004	20.653	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	38	GLY	0	0.060	0.003	23.900	0.018	0.018	0.000	0.000	0.000	0.000
38	C	39	GLN	0	0.014	-0.011	27.081	-0.008	-0.008	0.000	0.000	0.000	0.000
39	C	40	ASN	0	0.018	-0.004	30.528	0.005	0.005	0.000	0.000	0.000	0.000
40	C	41	GLY	0	0.018	0.023	31.141	0.003	0.003	0.000	0.000	0.000	0.000
41	C	42	CYS	0	-0.004	0.003	27.912	0.003	0.003	0.000	0.000	0.000	0.000
42	C	43	GLY	0	0.054	0.018	27.385	0.010	0.010	0.000	0.000	0.000	0.000
43	C	44	LYS	1	0.744	0.867	24.019	0.015	0.015	0.000	0.000	0.000	0.000
44	C	45	SER	0	0.015	0.013	24.060	0.003	0.003	0.000	0.000	0.000	0.000
45	C	46	THR	0	0.030	0.021	25.370	0.001	0.001	0.000	0.000	0.000	0.000
46	C	47	LEU	0	-0.019	-0.007	18.949	0.019	0.019	0.000	0.000	0.000	0.000
47	C	48	LEU	0	0.026	-0.001	19.601	0.030	0.030	0.000	0.000	0.000	0.000
48	C	49	ASP	-1	-0.850	-0.933	20.966	0.128	0.128	0.000	0.000	0.000	0.000
49	C	50	LEU	0	-0.053	-0.034	20.527	0.022	0.022	0.000	0.000	0.000	0.000
50	C	51	LEU	0	-0.039	-0.017	15.324	0.045	0.045	0.000	0.000	0.000	0.000
51	C	52	LEU	0	-0.044	-0.016	17.073	0.034	0.034	0.000	0.000	0.000	0.000
52	C	53	GLY	0	-0.025	0.006	19.380	0.003	0.003	0.000	0.000	0.000	0.000
53	C	54	ILE	0	-0.053	-0.016	20.776	-0.012	-0.012	0.000	0.000	0.000	0.000
54	C	55	HIS	0	-0.062	-0.049	23.955	-0.020	-0.020	0.000	0.000	0.000	0.000
55	C	56	ARG	1	0.960	0.981	22.673	-0.252	-0.252	0.000	0.000	0.000	0.000
56	C	57	PRO	0	0.024	0.031	20.589	-0.034	-0.034	0.000	0.000	0.000	0.000
57	C	58	ILE	0	-0.045	-0.022	23.880	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	59	GLN	0	-0.030	-0.021	23.727	-0.004	-0.004	0.000	0.000	0.000	0.000
59	C	60	GLY	0	0.067	0.026	19.638	-0.006	-0.006	0.000	0.000	0.000	0.000
60	C	61	LYS	1	0.743	0.871	11.670	-1.419	-1.419	0.000	0.000	0.000	0.000
61	C	62	ILE	0	0.020	0.006	14.385	0.023	0.023	0.000	0.000	0.000	0.000
62	C	63	GLU	-1	-0.892	-0.929	9.425	1.350	1.350	0.000	0.000	0.000	0.000
63	C	64	VAL	0	0.027	0.001	10.200	0.155	0.155	0.000	0.000	0.000	0.000
64	C	65	TYR	0	-0.018	-0.017	5.919	0.736	0.736	0.000	0.000	0.000	0.000
65	C	66	GLN	0	0.015	0.021	6.339	-0.327	-0.327	0.000	0.000	0.000	0.000
66	C	67	SER	0	0.032	0.023	8.800	0.048	0.048	0.000	0.000	0.000	0.000
67	C	68	ILE	0	0.031	0.008	12.420	-0.087	-0.087	0.000	0.000	0.000	0.000
68	C	69	GLY	0	0.027	0.010	14.474	0.004	0.004	0.000	0.000	0.000	0.000
69	C	70	PHE	0	-0.016	-0.025	17.464	0.003	0.003	0.000	0.000	0.000	0.000
70	C	71	VAL	0	-0.013	-0.004	20.276	-0.009	-0.009	0.000	0.000	0.000	0.000
71	C	72	PRO	0	0.002	0.019	22.745	0.004	0.004	0.000	0.000	0.000	0.000
72	C	73	GLN	0	0.058	0.028	25.887	-0.013	-0.013	0.000	0.000	0.000	0.000
73	C	74	PHE	0	-0.029	-0.028	28.026	-0.006	-0.006	0.000	0.000	0.000	0.000
74	C	75	PHE	0	0.026	0.009	30.330	0.005	0.005	0.000	0.000	0.000	0.000
75	C	76	SER	0	-0.024	-0.016	32.046	-0.004	-0.004	0.000	0.000	0.000	0.000
76	C	77	SER	0	0.029	0.003	35.663	0.005	0.005	0.000	0.000	0.000	0.000
77	C	78	PRO	0	-0.006	0.009	37.698	-0.003	-0.003	0.000	0.000	0.000	0.000
78	C	79	PHE	0	-0.023	-0.010	38.609	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	80	ALA	0	0.055	0.035	39.189	-0.002	-0.002	0.000	0.000	0.000	0.000
80	C	81	TYR	0	-0.036	-0.019	35.296	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	82	SER	0	-0.019	-0.039	36.374	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	83	VAL	0	0.003	-0.004	31.254	0.001	0.001	0.000	0.000	0.000	0.000
83	C	84	LEU	0	0.000	-0.009	30.825	-0.002	-0.002	0.000	0.000	0.000	0.000
84	C	85	ASP	-1	-0.829	-0.880	31.166	-0.034	-0.034	0.000	0.000	0.000	0.000
85	C	86	ILE	0	-0.004	-0.006	29.146	0.004	0.004	0.000	0.000	0.000	0.000
86	C	87	VAL	0	-0.009	-0.022	25.846	0.002	0.002	0.000	0.000	0.000	0.000
87	C	88	LEU	0	0.024	0.014	26.424	-0.002	-0.002	0.000	0.000	0.000	0.000
88	C	89	MET	0	-0.034	0.009	27.337	0.004	0.004	0.000	0.000	0.000	0.000
89	C	90	GLY	0	0.004	0.005	23.866	0.011	0.011	0.000	0.000	0.000	0.000
90	C	91	ARG	1	0.731	0.841	21.223	0.094	0.094	0.000	0.000	0.000	0.000
91	C	92	SER	0	-0.035	-0.005	24.292	0.010	0.010	0.000	0.000	0.000	0.000
92	C	93	THR	0	0.011	-0.010	20.069	0.007	0.007	0.000	0.000	0.000	0.000
93	C	94	HIS	0	-0.063	-0.025	18.836	0.023	0.023	0.000	0.000	0.000	0.000
94	C	95	ILE	0	-0.074	-0.030	23.494	-0.007	-0.007	0.000	0.000	0.000	0.000
95	C	96	ASN	0	0.010	0.005	27.044	0.007	0.007	0.000	0.000	0.000	0.000
96	C	97	THR	0	0.058	0.027	28.754	-0.004	-0.004	0.000	0.000	0.000	0.000
97	C	98	PHE	0	0.003	0.000	30.873	-0.003	-0.003	0.000	0.000	0.000	0.000
98	C	99	ALA	0	-0.072	-0.029	31.007	-0.004	-0.004	0.000	0.000	0.000	0.000
99	C	100	LYS	1	0.940	0.966	32.922	0.006	0.006	0.000	0.000	0.000	0.000
100	C	101	PRO	0	0.045	0.034	30.059	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	102	LYS	1	0.929	0.950	29.315	0.034	0.034	0.000	0.000	0.000	0.000
102	C	103	SER	0	0.026	-0.001	30.378	-0.003	-0.003	0.000	0.000	0.000	0.000
103	C	104	HIS	0	0.022	0.007	23.258	-0.003	-0.003	0.000	0.000	0.000	0.000
104	C	105	ASP	-1	-0.726	-0.853	25.868	-0.066	-0.066	0.000	0.000	0.000	0.000
105	C	106	TYR	0	-0.017	-0.023	27.233	-0.003	-0.003	0.000	0.000	0.000	0.000
106	C	107	GLN	0	0.004	0.015	26.257	-0.002	-0.002	0.000	0.000	0.000	0.000
107	C	108	VAL	0	0.014	0.010	21.665	-0.007	-0.007	0.000	0.000	0.000	0.000
108	C	109	ALA	0	0.013	0.005	24.605	-0.008	-0.008	0.000	0.000	0.000	0.000
109	C	110	MET	0	-0.042	-0.025	26.508	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	111	GLN	0	0.027	0.017	21.892	0.005	0.005	0.000	0.000	0.000	0.000
111	C	112	ALA	0	-0.012	0.006	22.993	-0.012	-0.012	0.000	0.000	0.000	0.000
112	C	113	LEU	0	-0.028	-0.032	23.947	-0.003	-0.003	0.000	0.000	0.000	0.000
113	C	114	ASP	-1	-0.862	-0.920	26.678	-0.126	-0.126	0.000	0.000	0.000	0.000
114	C	115	TYR	0	-0.062	-0.042	18.622	0.002	0.002	0.000	0.000	0.000	0.000
115	C	116	LEU	0	-0.024	-0.008	22.138	-0.005	-0.005	0.000	0.000	0.000	0.000
116	C	117	ASN	0	-0.071	-0.030	25.445	0.015	0.015	0.000	0.000	0.000	0.000
117	C	118	LEU	0	-0.024	-0.029	27.974	0.012	0.012	0.000	0.000	0.000	0.000
118	C	119	THR	0	0.044	0.005	30.502	0.008	0.008	0.000	0.000	0.000	0.000
119	C	120	HIS	0	-0.049	-0.011	31.964	0.005	0.005	0.000	0.000	0.000	0.000
120	C	121	LEU	0	-0.001	-0.021	32.770	0.006	0.006	0.000	0.000	0.000	0.000
121	C	122	ALA	0	0.007	0.020	33.288	0.006	0.006	0.000	0.000	0.000	0.000
122	C	123	LYS	1	0.945	0.956	34.270	0.053	0.053	0.000	0.000	0.000	0.000
123	C	124	ARG	1	0.906	0.973	36.671	0.051	0.051	0.000	0.000	0.000	0.000
124	C	125	GLU	-1	-0.801	-0.886	37.236	-0.025	-0.025	0.000	0.000	0.000	0.000
125	C	126	PHE	0	0.045	0.035	31.036	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	127	THR	0	-0.047	-0.051	35.987	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	128	SER	0	-0.043	-0.029	38.310	0.000	0.000	0.000	0.000	0.000	0.000
128	C	129	LEU	0	-0.054	-0.023	33.884	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	130	SER	0	0.049	0.019	34.901	0.003	0.003	0.000	0.000	0.000	0.000
130	C	131	GLY	0	0.058	0.013	33.833	-0.001	-0.001	0.000	0.000	0.000	0.000
131	C	132	GLY	0	0.059	0.027	30.524	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	133	GLN	0	0.057	0.019	29.619	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	134	ARG	1	0.860	0.953	30.198	0.029	0.029	0.000	0.000	0.000	0.000
134	C	135	GLN	0	0.029	0.015	24.903	-0.009	-0.009	0.000	0.000	0.000	0.000
135	C	136	LEU	0	0.047	0.024	24.953	-0.006	-0.006	0.000	0.000	0.000	0.000
136	C	137	ILE	0	-0.014	-0.012	25.592	-0.007	-0.007	0.000	0.000	0.000	0.000
137	C	138	LEU	0	-0.063	-0.038	26.005	0.002	0.002	0.000	0.000	0.000	0.000
138	C	139	ILE	0	0.045	0.025	20.336	0.001	0.001	0.000	0.000	0.000	0.000
139	C	140	ALA	0	0.026	0.017	21.593	-0.013	-0.013	0.000	0.000	0.000	0.000
140	C	141	ARG	1	0.865	0.937	23.032	0.027	0.027	0.000	0.000	0.000	0.000
141	C	142	ALA	0	0.011	0.022	19.519	0.007	0.007	0.000	0.000	0.000	0.000
142	C	143	ILE	0	0.037	0.039	18.214	-0.005	-0.005	0.000	0.000	0.000	0.000
143	C	144	ALA	0	-0.010	-0.005	19.291	-0.011	-0.011	0.000	0.000	0.000	0.000
144	C	145	SER	0	-0.065	-0.045	18.807	0.008	0.008	0.000	0.000	0.000	0.000
145	C	146	GLU	-1	-0.867	-0.918	16.354	-0.137	-0.137	0.000	0.000	0.000	0.000
146	C	147	CYS	0	-0.076	-0.005	14.249	-0.030	-0.030	0.000	0.000	0.000	0.000
147	C	148	LYS	1	0.879	0.914	9.484	0.303	0.303	0.000	0.000	0.000	0.000
148	C	149	LEU	0	0.017	0.037	10.296	-0.152	-0.152	0.000	0.000	0.000	0.000
149	C	150	ILE	0	0.032	0.006	11.923	0.109	0.109	0.000	0.000	0.000	0.000
150	C	151	LEU	0	0.003	0.001	14.942	-0.020	-0.020	0.000	0.000	0.000	0.000
151	C	152	LEU	0	-0.025	-0.030	17.511	0.009	0.009	0.000	0.000	0.000	0.000
152	C	153	ASP	-1	-0.844	-0.938	20.568	0.011	0.011	0.000	0.000	0.000	0.000
153	C	154	GLU	-1	-0.829	-0.897	23.693	-0.025	-0.025	0.000	0.000	0.000	0.000
154	C	155	PRO	0	-0.006	0.003	21.567	0.001	0.001	0.000	0.000	0.000	0.000
155	C	156	THR	0	-0.013	-0.033	24.638	0.000	0.000	0.000	0.000	0.000	0.000
156	C	157	SER	0	-0.039	-0.042	27.113	0.000	0.000	0.000	0.000	0.000	0.000
157	C	158	ALA	0	0.004	0.014	29.800	0.004	0.004	0.000	0.000	0.000	0.000
158	C	159	LEU	0	-0.055	-0.011	28.059	0.001	0.001	0.000	0.000	0.000	0.000
159	C	160	ASP	-1	-0.817	-0.877	32.087	-0.064	-0.064	0.000	0.000	0.000	0.000
160	C	161	LEU	0	0.042	-0.012	32.064	-0.005	-0.005	0.000	0.000	0.000	0.000
161	C	162	ALA	0	0.024	0.022	31.003	-0.007	-0.007	0.000	0.000	0.000	0.000
162	C	163	ASN	0	-0.037	-0.062	30.065	-0.013	-0.013	0.000	0.000	0.000	0.000
163	C	164	GLN	0	-0.049	-0.029	27.625	-0.012	-0.012	0.000	0.000	0.000	0.000
164	C	165	ASP	-1	-0.925	-0.959	26.148	-0.138	-0.138	0.000	0.000	0.000	0.000
165	C	166	ILE	0	0.005	0.005	25.626	-0.015	-0.015	0.000	0.000	0.000	0.000
166	C	167	VAL	0	-0.015	-0.014	22.964	-0.016	-0.016	0.000	0.000	0.000	0.000
167	C	168	LEU	0	-0.016	-0.009	21.704	-0.020	-0.020	0.000	0.000	0.000	0.000
168	C	169	SER	0	0.027	0.011	20.517	-0.030	-0.030	0.000	0.000	0.000	0.000
169	C	170	LEU	0	-0.022	-0.002	20.070	-0.024	-0.024	0.000	0.000	0.000	0.000
170	C	171	LEU	0	-0.004	-0.014	17.374	-0.032	-0.032	0.000	0.000	0.000	0.000
171	C	172	ILE	0	0.024	0.012	15.733	-0.062	-0.062	0.000	0.000	0.000	0.000
172	C	173	ASP	-1	-0.770	-0.838	15.308	-0.378	-0.378	0.000	0.000	0.000	0.000
173	C	174	LEU	0	-0.020	-0.023	14.811	-0.033	-0.033	0.000	0.000	0.000	0.000
174	C	175	ALA	0	-0.024	-0.010	11.226	-0.060	-0.060	0.000	0.000	0.000	0.000
175	C	176	GLN	0	-0.060	-0.036	10.562	-0.122	-0.122	0.000	0.000	0.000	0.000
176	C	177	SER	0	-0.043	-0.038	12.585	-0.021	-0.021	0.000	0.000	0.000	0.000
177	C	178	GLN	0	-0.102	-0.038	13.169	0.000	0.000	0.000	0.000	0.000	0.000
178	C	179	ASN	0	-0.069	-0.024	5.801	-0.300	-0.300	0.000	0.000	0.000	0.000
179	C	180	MET	0	-0.027	0.005	8.573	-0.112	-0.112	0.000	0.000	0.000	0.000
180	C	181	THR	0	-0.031	-0.041	7.731	-0.316	-0.316	0.000	0.000	0.000	0.000
181	C	182	VAL	0	0.000	0.003	9.820	0.190	0.190	0.000	0.000	0.000	0.000
182	C	183	VAL	0	0.005	0.012	13.324	-0.006	-0.006	0.000	0.000	0.000	0.000
183	C	184	PHE	0	0.012	0.017	15.593	0.030	0.030	0.000	0.000	0.000	0.000
184	C	185	THR	0	-0.003	0.017	19.265	0.001	0.001	0.000	0.000	0.000	0.000
185	C	186	THR	0	0.102	0.038	22.376	-0.007	-0.007	0.000	0.000	0.000	0.000
186	C	187	HIS	0	-0.012	0.004	24.915	0.012	0.012	0.000	0.000	0.000	0.000
187	C	188	GLN	0	-0.007	-0.010	26.721	0.002	0.002	0.000	0.000	0.000	0.000
188	C	189	PRO	0	0.072	0.031	25.478	-0.013	-0.013	0.000	0.000	0.000	0.000
189	C	190	ASN	0	0.040	0.014	25.088	-0.010	-0.010	0.000	0.000	0.000	0.000
190	C	191	GLN	0	0.065	0.046	23.880	-0.013	-0.013	0.000	0.000	0.000	0.000
191	C	192	VAL	0	-0.023	-0.002	20.200	-0.020	-0.020	0.000	0.000	0.000	0.000
192	C	193	VAL	0	-0.022	-0.015	20.322	-0.025	-0.025	0.000	0.000	0.000	0.000
193	C	194	ALA	0	-0.053	-0.012	21.320	-0.016	-0.016	0.000	0.000	0.000	0.000
194	C	195	ILE	0	-0.005	-0.002	18.135	-0.016	-0.016	0.000	0.000	0.000	0.000
195	C	196	ALA	0	0.014	0.020	16.006	-0.049	-0.049	0.000	0.000	0.000	0.000
196	C	197	ASN	0	0.007	0.034	10.210	0.082	0.082	0.000	0.000	0.000	0.000
197	C	198	LYS	1	0.857	0.937	8.942	0.698	0.698	0.000	0.000	0.000	0.000
198	C	199	THR	0	0.003	-0.001	14.695	0.009	0.009	0.000	0.000	0.000	0.000
199	C	200	LEU	0	0.023	-0.006	17.952	0.028	0.028	0.000	0.000	0.000	0.000
200	C	201	LEU	0	-0.032	-0.002	19.690	-0.011	-0.011	0.000	0.000	0.000	0.000
201	C	202	LEU	0	-0.013	-0.011	22.931	0.022	0.022	0.000	0.000	0.000	0.000
202	C	203	ASN	0	0.013	-0.007	25.715	-0.013	-0.013	0.000	0.000	0.000	0.000
203	C	204	LYS	1	0.981	0.986	29.184	-0.054	-0.054	0.000	0.000	0.000	0.000
204	C	205	GLN	0	0.016	0.034	29.228	0.002	0.002	0.000	0.000	0.000	0.000
205	C	206	ASN	0	-0.103	-0.052	27.562	0.020	0.020	0.000	0.000	0.000	0.000
206	C	207	PHE	0	0.001	-0.011	21.390	-0.009	-0.009	0.000	0.000	0.000	0.000
207	C	208	LYS	1	0.896	0.947	22.147	-0.054	-0.054	0.000	0.000	0.000	0.000
208	C	209	PHE	0	0.070	0.023	12.399	-0.006	-0.006	0.000	0.000	0.000	0.000
209	C	210	GLY	0	0.031	0.020	15.618	0.031	0.031	0.000	0.000	0.000	0.000
210	C	211	GLU	-1	-0.859	-0.938	13.027	-0.305	-0.305	0.000	0.000	0.000	0.000
211	C	212	THR	0	0.011	-0.051	16.058	0.047	0.047	0.000	0.000	0.000	0.000
212	C	213	ARG	1	0.808	0.889	18.531	0.139	0.139	0.000	0.000	0.000	0.000
213	C	214	ASN	0	-0.011	0.001	18.348	0.004	0.004	0.000	0.000	0.000	0.000
214	C	215	ILE	0	-0.034	0.010	18.422	0.024	0.024	0.000	0.000	0.000	0.000
215	C	216	LEU	0	-0.038	-0.007	21.851	0.015	0.015	0.000	0.000	0.000	0.000
216	C	217	THR	0	0.063	0.030	24.096	-0.005	-0.005	0.000	0.000	0.000	0.000
217	C	218	SER	0	0.069	0.012	27.149	0.002	0.002	0.000	0.000	0.000	0.000
218	C	219	GLU	-1	-0.952	-0.952	29.869	0.033	0.033	0.000	0.000	0.000	0.000
219	C	220	ASN	0	0.010	0.005	25.069	0.019	0.019	0.000	0.000	0.000	0.000
220	C	221	LEU	0	0.001	-0.005	26.218	0.005	0.005	0.000	0.000	0.000	0.000
221	C	222	THR	0	0.014	0.003	29.578	0.002	0.002	0.000	0.000	0.000	0.000
222	C	223	ALA	0	-0.017	-0.008	30.872	0.003	0.003	0.000	0.000	0.000	0.000
223	C	224	LEU	0	-0.066	-0.032	26.939	0.005	0.005	0.000	0.000	0.000	0.000
224	C	225	PHE	0	-0.022	-0.033	29.146	0.001	0.001	0.000	0.000	0.000	0.000
225	C	226	HIS	0	-0.065	-0.007	33.400	-0.002	-0.002	0.000	0.000	0.000	0.000
226	C	227	LEU	0	-0.014	-0.005	35.872	-0.001	-0.001	0.000	0.000	0.000	0.000
227	C	228	PRO	0	-0.020	-0.008	35.721	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	229	MET	0	-0.020	0.013	30.826	-0.004	-0.004	0.000	0.000	0.000	0.000
229	C	230	PHE	0	-0.035	-0.026	33.117	0.003	0.003	0.000	0.000	0.000	0.000
230	C	231	GLU	-1	-0.797	-0.869	27.094	-0.073	-0.073	0.000	0.000	0.000	0.000
231	C	232	GLN	0	-0.042	-0.019	31.245	0.008	0.008	0.000	0.000	0.000	0.000
232	C	233	GLN	0	0.009	-0.002	30.706	-0.009	-0.009	0.000	0.000	0.000	0.000
233	C	234	ALA	0	-0.013	-0.007	31.903	0.006	0.006	0.000	0.000	0.000	0.000
234	C	235	GLN	0	0.028	-0.001	32.202	-0.008	-0.008	0.000	0.000	0.000	0.000
235	C	236	TYR	0	0.011	0.007	33.127	0.009	0.009	0.000	0.000	0.000	0.000
236	C	237	LYS	1	0.915	0.953	33.787	0.065	0.065	0.000	0.000	0.000	0.000
237	C	238	GLU	-1	-0.894	-0.946	34.122	-0.083	-0.083	0.000	0.000	0.000	0.000
238	C	239	SER	0	-0.018	0.011	29.660	-0.007	-0.007	0.000	0.000	0.000	0.000
239	C	240	PHE	0	-0.002	-0.008	27.413	0.006	0.006	0.000	0.000	0.000	0.000
240	C	241	PHE	0	-0.039	-0.014	27.408	-0.010	-0.010	0.000	0.000	0.000	0.000
241	C	242	THR	0	-0.047	-0.041	26.625	0.004	0.004	0.000	0.000	0.000	0.000
242	C	243	HIS	0	-0.012	0.003	27.697	-0.006	-0.006	0.000	0.000	0.000	0.000
243	C	244	PHE	0	0.031	-0.008	25.622	0.007	0.007	0.000	0.000	0.000	0.000
244	C	245	VAL	0	-0.005	0.006	30.988	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	246	PRO	0	0.025	0.006	34.307	0.004	0.004	0.000	0.000	0.000	0.000
246	C	247	LEU	0	-0.017	-0.018	36.156	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	248	TYR	0	0.047	0.013	37.471	0.003	0.003	0.000	0.000	0.000	0.000
248	C	249	LYS	1	0.999	0.984	42.082	-0.008	-0.008	0.000	0.000	0.000	0.000
249	C	250	THR	0	-0.013	-0.022	45.277	0.000	0.000	0.000	0.000	0.000	0.000
250	C	251	LEU	0	-0.026	0.010	40.935	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	252	LEU	0	-0.031	0.003	44.122	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:ASN)