FMO DATABASE

FMODB ID: K9N63

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3205396.859635
FMO2-HF: Nuclear repulsion	3107391.357453
FMO2-HF: Total energy	-98005.502182
FMO2-MP2: Total energy	-98295.107467

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.
0.257	4.673	0.374	-1.747	-3.041	0.007

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 : -0.007 / q_NPA : -0.008

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	-0.043	-0.013	3.674	-1.722	0.575	0.000	-1.045	-1.251	0.007
4	C	5	LEU	0	-0.042	-0.028	6.210	0.346	0.346	0.000	0.000	0.000	0.000
5	C	6	SER	0	-0.039	-0.004	8.516	-0.134	-0.134	0.000	0.000	0.000	0.000
6	C	7	VAL	0	0.004	0.020	10.242	-0.064	-0.064	0.000	0.000	0.000	0.000
7	C	8	GLU	-1	-0.874	-0.938	11.723	1.216	1.216	0.000	0.000	0.000	0.000
8	C	9	ASN	0	-0.023	-0.037	15.678	-0.071	-0.071	0.000	0.000	0.000	0.000
9	C	10	LEU	0	-0.013	0.010	18.321	-0.030	-0.030	0.000	0.000	0.000	0.000
10	C	11	GLY	0	0.022	0.023	20.170	-0.040	-0.040	0.000	0.000	0.000	0.000
11	C	12	PHE	0	-0.028	-0.031	22.335	0.012	0.012	0.000	0.000	0.000	0.000
12	C	13	TYR	0	0.036	0.018	25.837	-0.014	-0.014	0.000	0.000	0.000	0.000
13	C	14	TYR	0	0.005	0.012	28.859	0.003	0.003	0.000	0.000	0.000	0.000
14	C	15	GLN	0	0.021	-0.017	30.561	-0.015	-0.015	0.000	0.000	0.000	0.000
15	C	16	ALA	0	0.016	0.013	33.837	-0.005	-0.005	0.000	0.000	0.000	0.000
16	C	17	GLU	-1	-0.885	-0.939	33.584	0.064	0.064	0.000	0.000	0.000	0.000
17	C	18	ASN	0	-0.139	-0.059	35.041	0.001	0.001	0.000	0.000	0.000	0.000
18	C	19	PHE	0	-0.031	-0.009	29.830	-0.002	-0.002	0.000	0.000	0.000	0.000
19	C	20	LEU	0	-0.033	-0.033	28.045	0.008	0.008	0.000	0.000	0.000	0.000
20	C	21	PHE	0	-0.027	0.019	25.001	-0.008	-0.008	0.000	0.000	0.000	0.000
21	C	22	GLN	0	0.008	-0.019	25.187	0.024	0.024	0.000	0.000	0.000	0.000
22	C	23	GLN	0	0.003	0.002	21.969	-0.006	-0.006	0.000	0.000	0.000	0.000
23	C	24	LEU	0	-0.003	0.011	18.280	-0.011	-0.011	0.000	0.000	0.000	0.000
24	C	25	ASN	0	-0.020	-0.020	16.134	0.144	0.144	0.000	0.000	0.000	0.000
25	C	26	PHE	0	0.001	-0.014	13.284	-0.093	-0.093	0.000	0.000	0.000	0.000
26	C	27	ASP	-1	-0.896	-0.940	8.532	0.893	0.893	0.000	0.000	0.000	0.000
27	C	28	LEU	0	-0.038	-0.015	8.462	-0.319	-0.319	0.000	0.000	0.000	0.000
28	C	29	ASN	0	-0.006	-0.010	3.350	0.020	0.471	0.011	-0.190	-0.271	0.000
29	C	30	LYS	1	0.944	0.949	2.459	1.275	2.862	0.364	-0.508	-1.443	0.000
30	C	31	GLY	0	0.061	0.050	4.641	-0.398	-0.317	-0.001	-0.004	-0.076	0.000
31	C	32	ASP	-1	-0.849	-0.902	7.362	-1.115	-1.115	0.000	0.000	0.000	0.000
32	C	33	ILE	0	-0.004	-0.004	9.200	0.143	0.143	0.000	0.000	0.000	0.000
33	C	34	LEU	0	-0.051	-0.021	12.864	0.020	0.020	0.000	0.000	0.000	0.000
34	C	35	ALA	0	-0.008	0.001	14.564	0.037	0.037	0.000	0.000	0.000	0.000
35	C	36	VAL	0	-0.011	-0.010	18.343	0.016	0.016	0.000	0.000	0.000	0.000
36	C	37	LEU	0	-0.012	-0.001	20.452	0.000	0.000	0.000	0.000	0.000	0.000
37	C	38	GLY	0	0.067	0.006	23.687	0.014	0.014	0.000	0.000	0.000	0.000
38	C	39	GLN	0	0.004	-0.008	26.872	-0.006	-0.006	0.000	0.000	0.000	0.000
39	C	40	ASN	0	-0.005	-0.023	30.329	0.007	0.007	0.000	0.000	0.000	0.000
40	C	41	GLY	0	0.037	0.042	30.987	0.002	0.002	0.000	0.000	0.000	0.000
41	C	42	CYS	0	0.019	0.032	27.474	0.003	0.003	0.000	0.000	0.000	0.000
42	C	43	GLY	0	0.053	0.016	27.217	0.007	0.007	0.000	0.000	0.000	0.000
43	C	44	LYS	1	0.785	0.892	23.906	-0.011	-0.011	0.000	0.000	0.000	0.000
44	C	45	SER	0	0.003	0.011	23.914	0.011	0.011	0.000	0.000	0.000	0.000
45	C	46	THR	0	0.049	0.025	25.016	0.004	0.004	0.000	0.000	0.000	0.000
46	C	47	LEU	0	0.000	-0.001	18.864	0.024	0.024	0.000	0.000	0.000	0.000
47	C	48	LEU	0	0.021	-0.004	19.634	0.040	0.040	0.000	0.000	0.000	0.000
48	C	49	ASP	-1	-0.862	-0.932	20.771	0.203	0.203	0.000	0.000	0.000	0.000
49	C	50	LEU	0	-0.061	-0.039	20.124	0.028	0.028	0.000	0.000	0.000	0.000
50	C	51	LEU	0	-0.042	-0.020	15.221	0.055	0.055	0.000	0.000	0.000	0.000
51	C	52	LEU	0	-0.036	-0.015	16.674	0.059	0.059	0.000	0.000	0.000	0.000
52	C	53	GLY	0	-0.029	0.004	19.148	0.005	0.005	0.000	0.000	0.000	0.000
53	C	54	ILE	0	-0.045	-0.010	20.330	-0.016	-0.016	0.000	0.000	0.000	0.000
54	C	55	HIS	0	-0.065	-0.045	23.527	-0.024	-0.024	0.000	0.000	0.000	0.000
55	C	56	ARG	1	0.948	0.973	22.361	-0.286	-0.286	0.000	0.000	0.000	0.000
56	C	57	PRO	0	0.021	0.025	20.344	-0.037	-0.037	0.000	0.000	0.000	0.000
57	C	58	ILE	0	-0.032	-0.010	23.576	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	59	GLN	0	-0.037	-0.032	23.531	-0.013	-0.013	0.000	0.000	0.000	0.000
59	C	60	GLY	0	0.060	0.028	19.483	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	61	LYS	1	0.895	0.947	12.817	-1.202	-1.202	0.000	0.000	0.000	0.000
61	C	62	ILE	0	0.015	0.006	14.017	0.010	0.010	0.000	0.000	0.000	0.000
62	C	63	GLU	-1	-0.949	-0.962	9.150	1.572	1.572	0.000	0.000	0.000	0.000
63	C	64	VAL	0	0.022	0.004	9.773	0.194	0.194	0.000	0.000	0.000	0.000
64	C	65	TYR	0	-0.023	-0.021	5.408	0.747	0.747	0.000	0.000	0.000	0.000
65	C	66	GLN	0	0.007	0.007	6.427	-0.358	-0.358	0.000	0.000	0.000	0.000
66	C	67	SER	0	0.033	0.026	8.708	-0.010	-0.010	0.000	0.000	0.000	0.000
67	C	68	ILE	0	0.050	0.017	12.306	-0.076	-0.076	0.000	0.000	0.000	0.000
68	C	69	GLY	0	0.022	0.008	14.358	-0.016	-0.016	0.000	0.000	0.000	0.000
69	C	70	PHE	0	-0.006	-0.020	17.329	0.000	0.000	0.000	0.000	0.000	0.000
70	C	71	VAL	0	-0.016	-0.006	20.136	-0.012	-0.012	0.000	0.000	0.000	0.000
71	C	72	PRO	0	-0.007	0.012	22.713	0.000	0.000	0.000	0.000	0.000	0.000
72	C	73	GLN	0	0.061	0.027	25.833	-0.017	-0.017	0.000	0.000	0.000	0.000
73	C	74	PHE	0	-0.039	-0.029	27.953	-0.009	-0.009	0.000	0.000	0.000	0.000
74	C	75	PHE	0	0.017	0.008	30.314	0.008	0.008	0.000	0.000	0.000	0.000
75	C	76	SER	0	-0.042	-0.026	32.026	-0.007	-0.007	0.000	0.000	0.000	0.000
76	C	77	SER	0	0.038	0.001	35.587	0.006	0.006	0.000	0.000	0.000	0.000
77	C	78	PRO	0	-0.002	0.010	37.560	-0.004	-0.004	0.000	0.000	0.000	0.000
78	C	79	PHE	0	-0.018	-0.005	38.553	-0.003	-0.003	0.000	0.000	0.000	0.000
79	C	80	ALA	0	0.044	0.035	39.046	0.000	0.000	0.000	0.000	0.000	0.000
80	C	81	TYR	0	-0.031	-0.017	35.154	0.000	0.000	0.000	0.000	0.000	0.000
81	C	82	SER	0	-0.009	-0.002	36.051	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	83	VAL	0	0.009	0.002	31.208	0.004	0.004	0.000	0.000	0.000	0.000
83	C	84	LEU	0	0.000	-0.013	30.482	0.001	0.001	0.000	0.000	0.000	0.000
84	C	85	ASP	-1	-0.845	-0.909	31.025	0.020	0.020	0.000	0.000	0.000	0.000
85	C	86	ILE	0	-0.026	-0.012	28.839	0.007	0.007	0.000	0.000	0.000	0.000
86	C	87	VAL	0	-0.023	-0.028	25.725	0.007	0.007	0.000	0.000	0.000	0.000
87	C	88	LEU	0	0.028	0.015	26.286	0.005	0.005	0.000	0.000	0.000	0.000
88	C	89	MET	0	-0.048	-0.015	27.216	0.010	0.010	0.000	0.000	0.000	0.000
89	C	90	GLY	0	0.000	0.001	23.740	0.015	0.015	0.000	0.000	0.000	0.000
90	C	91	ARG	1	0.783	0.879	20.853	-0.019	-0.019	0.000	0.000	0.000	0.000
91	C	92	SER	0	-0.027	-0.003	24.060	0.008	0.008	0.000	0.000	0.000	0.000
92	C	93	THR	0	0.016	-0.001	20.138	0.004	0.004	0.000	0.000	0.000	0.000
93	C	94	HIS	0	-0.063	-0.021	18.759	0.013	0.013	0.000	0.000	0.000	0.000
94	C	95	ILE	0	-0.054	-0.012	23.417	-0.016	-0.016	0.000	0.000	0.000	0.000
95	C	96	ASN	0	0.013	0.007	26.977	0.017	0.017	0.000	0.000	0.000	0.000
96	C	97	THR	0	0.046	0.017	28.700	-0.006	-0.006	0.000	0.000	0.000	0.000
97	C	98	PHE	0	-0.017	-0.006	30.817	-0.005	-0.005	0.000	0.000	0.000	0.000
98	C	99	ALA	0	-0.069	-0.026	30.953	-0.008	-0.008	0.000	0.000	0.000	0.000
99	C	100	LYS	1	0.945	0.966	32.845	-0.041	-0.041	0.000	0.000	0.000	0.000
100	C	101	PRO	0	0.028	0.030	29.971	0.000	0.000	0.000	0.000	0.000	0.000
101	C	102	LYS	1	0.965	0.957	29.478	-0.037	-0.037	0.000	0.000	0.000	0.000
102	C	103	SER	0	0.020	-0.003	30.277	0.000	0.000	0.000	0.000	0.000	0.000
103	C	104	HIS	0	0.029	0.017	23.505	0.001	0.001	0.000	0.000	0.000	0.000
104	C	105	ASP	-1	-0.711	-0.845	25.864	0.030	0.030	0.000	0.000	0.000	0.000
105	C	106	TYR	0	-0.027	-0.028	27.112	-0.002	-0.002	0.000	0.000	0.000	0.000
106	C	107	GLN	0	-0.015	0.001	26.330	-0.002	-0.002	0.000	0.000	0.000	0.000
107	C	108	VAL	0	0.036	0.013	21.740	-0.009	-0.009	0.000	0.000	0.000	0.000
108	C	109	ALA	0	0.015	0.003	24.464	-0.007	-0.007	0.000	0.000	0.000	0.000
109	C	110	MET	0	-0.054	-0.033	26.368	-0.006	-0.006	0.000	0.000	0.000	0.000
110	C	111	GLN	0	0.044	0.034	22.180	-0.005	-0.005	0.000	0.000	0.000	0.000
111	C	112	ALA	0	-0.012	0.005	23.078	-0.011	-0.011	0.000	0.000	0.000	0.000
112	C	113	LEU	0	-0.041	-0.041	24.054	-0.006	-0.006	0.000	0.000	0.000	0.000
113	C	114	ASP	-1	-0.933	-0.961	26.681	-0.081	-0.081	0.000	0.000	0.000	0.000
114	C	115	TYR	0	-0.063	-0.052	18.771	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	116	LEU	0	-0.024	-0.011	22.236	-0.007	-0.007	0.000	0.000	0.000	0.000
116	C	117	ASN	0	-0.045	-0.017	25.498	0.008	0.008	0.000	0.000	0.000	0.000
117	C	118	LEU	0	-0.037	-0.036	27.900	0.007	0.007	0.000	0.000	0.000	0.000
118	C	119	THR	0	0.094	0.038	30.657	0.008	0.008	0.000	0.000	0.000	0.000
119	C	120	HIS	0	-0.049	-0.013	32.055	0.005	0.005	0.000	0.000	0.000	0.000
120	C	121	LEU	0	-0.011	-0.028	32.450	0.004	0.004	0.000	0.000	0.000	0.000
121	C	122	ALA	0	0.011	0.021	33.384	0.005	0.005	0.000	0.000	0.000	0.000
122	C	123	LYS	1	0.940	0.953	34.357	0.012	0.012	0.000	0.000	0.000	0.000
123	C	124	ARG	1	0.918	0.982	36.742	0.018	0.018	0.000	0.000	0.000	0.000
124	C	125	GLU	-1	-0.838	-0.917	37.293	0.009	0.009	0.000	0.000	0.000	0.000
125	C	126	PHE	0	0.049	0.035	30.963	-0.002	-0.002	0.000	0.000	0.000	0.000
126	C	127	THR	0	-0.012	-0.022	36.013	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	128	SER	0	-0.059	-0.042	38.314	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	129	LEU	0	-0.050	-0.020	33.524	-0.004	-0.004	0.000	0.000	0.000	0.000
129	C	130	SER	0	0.033	0.013	34.931	0.002	0.002	0.000	0.000	0.000	0.000
130	C	131	GLY	0	0.050	0.009	33.789	0.001	0.001	0.000	0.000	0.000	0.000
131	C	132	GLY	0	0.069	0.031	30.481	0.001	0.001	0.000	0.000	0.000	0.000
132	C	133	GLN	0	0.059	0.019	29.593	0.000	0.000	0.000	0.000	0.000	0.000
133	C	134	ARG	1	0.890	0.971	30.201	-0.005	-0.005	0.000	0.000	0.000	0.000
134	C	135	GLN	0	0.045	0.024	24.740	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	136	LEU	0	0.051	0.024	25.229	0.000	0.000	0.000	0.000	0.000	0.000
136	C	137	ILE	0	-0.017	-0.013	25.610	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	138	LEU	0	-0.069	-0.038	25.928	0.007	0.007	0.000	0.000	0.000	0.000
138	C	139	ILE	0	0.042	0.025	20.317	0.010	0.010	0.000	0.000	0.000	0.000
139	C	140	ALA	0	0.026	0.015	21.630	-0.001	-0.001	0.000	0.000	0.000	0.000
140	C	141	ARG	1	0.935	0.974	23.023	-0.045	-0.045	0.000	0.000	0.000	0.000
141	C	142	ALA	0	0.005	0.020	19.352	0.014	0.014	0.000	0.000	0.000	0.000
142	C	143	ILE	0	0.033	0.045	18.352	0.013	0.013	0.000	0.000	0.000	0.000
143	C	144	ALA	0	-0.011	-0.008	19.145	0.000	0.000	0.000	0.000	0.000	0.000
144	C	145	SER	0	-0.072	-0.052	18.524	0.014	0.014	0.000	0.000	0.000	0.000
145	C	146	GLU	-1	-0.953	-0.988	16.228	0.034	0.034	0.000	0.000	0.000	0.000
146	C	147	CYS	0	-0.098	-0.025	14.188	0.004	0.004	0.000	0.000	0.000	0.000
147	C	148	LYS	1	0.926	0.948	9.187	0.003	0.003	0.000	0.000	0.000	0.000
148	C	149	LEU	0	0.010	0.031	10.274	-0.152	-0.152	0.000	0.000	0.000	0.000
149	C	150	ILE	0	0.033	0.007	11.832	0.090	0.090	0.000	0.000	0.000	0.000
150	C	151	LEU	0	0.004	-0.005	14.862	-0.034	-0.034	0.000	0.000	0.000	0.000
151	C	152	LEU	0	-0.031	-0.030	17.440	0.004	0.004	0.000	0.000	0.000	0.000
152	C	153	ASP	-1	-0.874	-0.955	20.486	0.058	0.058	0.000	0.000	0.000	0.000
153	C	154	GLU	-1	-0.845	-0.922	23.589	0.007	0.007	0.000	0.000	0.000	0.000
154	C	155	PRO	0	-0.021	-0.006	21.507	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	156	THR	0	-0.029	-0.051	24.431	0.000	0.000	0.000	0.000	0.000	0.000
156	C	157	SER	0	-0.018	-0.022	27.002	-0.003	-0.003	0.000	0.000	0.000	0.000
157	C	158	ALA	0	0.000	0.013	29.672	0.001	0.001	0.000	0.000	0.000	0.000
158	C	159	LEU	0	-0.058	-0.017	27.927	0.001	0.001	0.000	0.000	0.000	0.000
159	C	160	ASP	-1	-0.827	-0.885	31.997	-0.041	-0.041	0.000	0.000	0.000	0.000
160	C	161	LEU	0	0.046	-0.013	31.942	-0.004	-0.004	0.000	0.000	0.000	0.000
161	C	162	ALA	0	0.017	0.017	30.905	-0.007	-0.007	0.000	0.000	0.000	0.000
162	C	163	ASN	0	-0.007	-0.027	30.020	-0.009	-0.009	0.000	0.000	0.000	0.000
163	C	164	GLN	0	-0.066	-0.043	27.532	-0.009	-0.009	0.000	0.000	0.000	0.000
164	C	165	ASP	-1	-0.921	-0.956	26.055	-0.114	-0.114	0.000	0.000	0.000	0.000
165	C	166	ILE	0	0.000	0.005	25.549	-0.012	-0.012	0.000	0.000	0.000	0.000
166	C	167	VAL	0	-0.020	-0.015	22.810	-0.011	-0.011	0.000	0.000	0.000	0.000
167	C	168	LEU	0	-0.015	-0.010	21.604	-0.014	-0.014	0.000	0.000	0.000	0.000
168	C	169	SER	0	0.021	0.009	20.432	-0.029	-0.029	0.000	0.000	0.000	0.000
169	C	170	LEU	0	-0.019	0.000	20.090	-0.021	-0.021	0.000	0.000	0.000	0.000
170	C	171	LEU	0	-0.005	-0.015	17.259	-0.020	-0.020	0.000	0.000	0.000	0.000
171	C	172	ILE	0	0.036	0.018	15.675	-0.051	-0.051	0.000	0.000	0.000	0.000
172	C	173	ASP	-1	-0.816	-0.862	15.265	-0.289	-0.289	0.000	0.000	0.000	0.000
173	C	174	LEU	0	-0.012	-0.024	14.861	-0.020	-0.020	0.000	0.000	0.000	0.000
174	C	175	ALA	0	-0.021	-0.004	11.113	-0.029	-0.029	0.000	0.000	0.000	0.000
175	C	176	GLN	0	-0.055	-0.036	10.552	-0.099	-0.099	0.000	0.000	0.000	0.000
176	C	177	SER	0	-0.032	-0.010	12.618	-0.020	-0.020	0.000	0.000	0.000	0.000
177	C	178	GLN	0	-0.059	-0.019	13.267	0.009	0.009	0.000	0.000	0.000	0.000
178	C	179	ASN	0	-0.065	-0.019	5.745	-0.242	-0.242	0.000	0.000	0.000	0.000
179	C	180	MET	0	-0.042	-0.009	8.664	-0.032	-0.032	0.000	0.000	0.000	0.000
180	C	181	THR	0	-0.028	-0.026	7.389	-0.356	-0.356	0.000	0.000	0.000	0.000
181	C	182	VAL	0	0.009	0.007	9.760	0.201	0.201	0.000	0.000	0.000	0.000
182	C	183	VAL	0	-0.001	0.012	13.228	-0.026	-0.026	0.000	0.000	0.000	0.000
183	C	184	PHE	0	0.011	0.013	15.458	0.034	0.034	0.000	0.000	0.000	0.000
184	C	185	THR	0	0.011	0.030	19.129	-0.006	-0.006	0.000	0.000	0.000	0.000
185	C	186	THR	0	0.092	0.036	22.217	-0.010	-0.010	0.000	0.000	0.000	0.000
186	C	187	HIS	0	0.006	-0.007	24.744	0.006	0.006	0.000	0.000	0.000	0.000
187	C	188	GLN	0	-0.021	-0.021	26.526	0.002	0.002	0.000	0.000	0.000	0.000
188	C	189	PRO	0	0.067	0.031	25.282	-0.012	-0.012	0.000	0.000	0.000	0.000
189	C	190	ASN	0	0.075	0.027	24.906	-0.014	-0.014	0.000	0.000	0.000	0.000
190	C	191	GLN	0	0.058	0.045	23.819	-0.012	-0.012	0.000	0.000	0.000	0.000
191	C	192	VAL	0	-0.016	0.004	20.075	-0.017	-0.017	0.000	0.000	0.000	0.000
192	C	193	VAL	0	-0.038	-0.024	20.123	-0.028	-0.028	0.000	0.000	0.000	0.000
193	C	194	ALA	0	-0.060	-0.017	21.213	-0.019	-0.019	0.000	0.000	0.000	0.000
194	C	195	ILE	0	0.001	0.001	18.037	-0.016	-0.016	0.000	0.000	0.000	0.000
195	C	196	ALA	0	0.024	0.029	15.820	-0.043	-0.043	0.000	0.000	0.000	0.000
196	C	197	ASN	0	-0.001	0.055	10.174	0.118	0.118	0.000	0.000	0.000	0.000
197	C	198	LYS	1	0.869	0.946	9.378	0.709	0.709	0.000	0.000	0.000	0.000
198	C	199	THR	0	0.001	0.007	14.710	0.030	0.030	0.000	0.000	0.000	0.000
199	C	200	LEU	0	0.055	0.014	17.884	0.019	0.019	0.000	0.000	0.000	0.000
200	C	201	LEU	0	-0.045	-0.013	19.600	-0.004	-0.004	0.000	0.000	0.000	0.000
201	C	202	LEU	0	0.002	-0.006	22.764	0.020	0.020	0.000	0.000	0.000	0.000
202	C	203	ASN	0	0.045	0.000	25.554	-0.010	-0.010	0.000	0.000	0.000	0.000
203	C	204	LYS	1	1.067	1.030	29.101	-0.062	-0.062	0.000	0.000	0.000	0.000
204	C	205	GLN	0	0.014	0.023	29.078	-0.003	-0.003	0.000	0.000	0.000	0.000
205	C	206	ASN	0	-0.110	-0.061	27.616	0.014	0.014	0.000	0.000	0.000	0.000
206	C	207	PHE	0	0.013	-0.002	21.608	-0.004	-0.004	0.000	0.000	0.000	0.000
207	C	208	LYS	1	0.889	0.953	22.350	-0.040	-0.040	0.000	0.000	0.000	0.000
208	C	209	PHE	0	0.073	0.028	12.641	0.002	0.002	0.000	0.000	0.000	0.000
209	C	210	GLY	0	0.032	0.014	15.801	0.020	0.020	0.000	0.000	0.000	0.000
210	C	211	GLU	-1	-0.868	-0.940	13.114	-0.432	-0.432	0.000	0.000	0.000	0.000
211	C	212	THR	0	0.003	-0.080	16.237	0.052	0.052	0.000	0.000	0.000	0.000
212	C	213	ARG	1	0.900	0.944	18.734	0.198	0.198	0.000	0.000	0.000	0.000
213	C	214	ASN	0	0.007	0.014	18.122	0.015	0.015	0.000	0.000	0.000	0.000
214	C	215	ILE	0	-0.068	0.007	18.492	0.029	0.029	0.000	0.000	0.000	0.000
215	C	216	LEU	0	-0.030	-0.018	22.149	0.020	0.020	0.000	0.000	0.000	0.000
216	C	217	THR	0	0.071	0.039	24.287	-0.004	-0.004	0.000	0.000	0.000	0.000
217	C	218	SER	0	0.071	0.017	27.340	0.005	0.005	0.000	0.000	0.000	0.000
218	C	219	GLU	-1	-0.941	-0.942	30.187	0.004	0.004	0.000	0.000	0.000	0.000
219	C	220	ASN	0	0.008	-0.008	24.967	0.020	0.020	0.000	0.000	0.000	0.000
220	C	221	LEU	0	-0.019	-0.015	26.617	0.008	0.008	0.000	0.000	0.000	0.000
221	C	222	THR	0	0.005	0.000	29.669	0.005	0.005	0.000	0.000	0.000	0.000
222	C	223	ALA	0	-0.016	-0.006	31.068	0.005	0.005	0.000	0.000	0.000	0.000
223	C	224	LEU	0	-0.085	-0.037	26.878	0.007	0.007	0.000	0.000	0.000	0.000
224	C	225	PHE	0	-0.023	-0.031	28.860	0.004	0.004	0.000	0.000	0.000	0.000
225	C	226	HIS	0	-0.052	0.001	33.314	-0.002	-0.002	0.000	0.000	0.000	0.000
226	C	227	LEU	0	-0.003	-0.004	35.879	0.000	0.000	0.000	0.000	0.000	0.000
227	C	228	PRO	0	-0.030	-0.009	35.760	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	229	MET	0	-0.020	0.011	30.974	-0.001	-0.001	0.000	0.000	0.000	0.000
229	C	230	PHE	0	-0.031	-0.023	33.340	0.001	0.001	0.000	0.000	0.000	0.000
230	C	231	GLU	-1	-0.925	-0.960	27.771	-0.089	-0.089	0.000	0.000	0.000	0.000
231	C	232	GLN	0	-0.044	-0.023	31.435	0.008	0.008	0.000	0.000	0.000	0.000
232	C	233	GLN	0	0.008	0.001	30.921	-0.010	-0.010	0.000	0.000	0.000	0.000
233	C	234	ALA	0	-0.017	-0.009	32.040	0.008	0.008	0.000	0.000	0.000	0.000
234	C	235	GLN	0	0.023	-0.002	32.316	-0.011	-0.011	0.000	0.000	0.000	0.000
235	C	236	TYR	0	0.003	0.011	32.830	0.010	0.010	0.000	0.000	0.000	0.000
236	C	237	LYS	1	0.913	0.949	33.708	0.066	0.066	0.000	0.000	0.000	0.000
237	C	238	GLU	-1	-0.880	-0.947	33.771	-0.095	-0.095	0.000	0.000	0.000	0.000
238	C	239	SER	0	-0.016	0.017	29.821	-0.010	-0.010	0.000	0.000	0.000	0.000
239	C	240	PHE	0	0.002	-0.008	27.197	0.007	0.007	0.000	0.000	0.000	0.000
240	C	241	PHE	0	-0.052	-0.023	27.505	-0.009	-0.009	0.000	0.000	0.000	0.000
241	C	242	THR	0	0.035	0.019	26.466	0.003	0.003	0.000	0.000	0.000	0.000
242	C	243	HIS	0	-0.052	-0.021	27.681	-0.004	-0.004	0.000	0.000	0.000	0.000
243	C	244	PHE	0	0.030	-0.006	25.791	0.004	0.004	0.000	0.000	0.000	0.000
244	C	245	VAL	0	-0.016	0.003	30.972	0.002	0.002	0.000	0.000	0.000	0.000
245	C	246	PRO	0	0.023	0.000	34.174	0.003	0.003	0.000	0.000	0.000	0.000
246	C	247	LEU	0	-0.008	-0.012	36.072	-0.001	-0.001	0.000	0.000	0.000	0.000
247	C	248	TYR	0	0.035	0.010	37.797	0.003	0.003	0.000	0.000	0.000	0.000
248	C	249	LYS	1	1.001	0.982	41.971	-0.006	-0.006	0.000	0.000	0.000	0.000
249	C	250	THR	0	-0.015	-0.022	45.220	0.000	0.000	0.000	0.000	0.000	0.000
250	C	251	LEU	0	-0.024	0.009	40.857	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	252	LEU	0	-0.032	0.004	44.223	-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)