FMO DATABASE

FMODB ID: 6N57Z

Calculation Name: 2CB4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CB4

Chain ID: A

ChEMBL ID:

UniProt ID: Q03988

Base Structure: X-ray

Registration Date: 2023-06-26

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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3676726.811711
FMO2-HF: Nuclear repulsion	3573249.432643
FMO2-HF: Total energy	-103477.379068
FMO2-MP2: Total energy	-103782.953646

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:33:ASN)

Summations of interaction energy for fragment #1(A:33: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.
-4.834	-0.924	0.219	-1.779	-2.349	0.001

Interaction energy analysis for fragmet #1(A:33:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.022

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	35	PRO	0	0.022	0.036	3.865	-3.003	-1.177	-0.002	-0.912	-0.912	0.002
4	A	36	LYS	1	0.921	0.951	6.161	3.305	3.305	0.000	0.000	0.000	0.000
5	A	37	ASP	-1	-0.814	-0.895	8.620	-1.107	-1.107	0.000	0.000	0.000	0.000
6	A	38	ASN	0	-0.028	-0.039	11.048	-0.172	-0.172	0.000	0.000	0.000	0.000
7	A	39	THR	0	0.048	0.027	13.027	0.182	0.182	0.000	0.000	0.000	0.000
8	A	40	TRP	0	-0.030	-0.033	10.352	0.154	0.154	0.000	0.000	0.000	0.000
9	A	41	ILE	0	0.005	0.004	12.871	0.122	0.122	0.000	0.000	0.000	0.000
10	A	42	GLN	0	0.020	-0.001	15.585	0.107	0.107	0.000	0.000	0.000	0.000
11	A	43	ALA	0	-0.017	0.004	18.224	0.043	0.043	0.000	0.000	0.000	0.000
12	A	44	ALA	0	-0.008	0.003	18.935	0.044	0.044	0.000	0.000	0.000	0.000
13	A	45	SER	0	0.037	0.022	20.914	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.061	-0.017	21.129	0.007	0.007	0.000	0.000	0.000	0.000
15	A	47	THR	0	0.043	-0.007	21.089	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	48	TRP	0	0.025	0.017	19.654	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	49	LEU	0	0.021	-0.001	16.513	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	50	MET	0	-0.062	-0.015	16.448	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	51	ASP	-1	-0.860	-0.914	16.419	-0.504	-0.504	0.000	0.000	0.000	0.000
20	A	52	MET	0	-0.091	-0.033	14.338	0.008	0.008	0.000	0.000	0.000	0.000
21	A	53	SER	0	0.036	0.025	10.939	0.105	0.105	0.000	0.000	0.000	0.000
22	A	54	SER	0	0.055	0.017	7.338	0.065	0.065	0.000	0.000	0.000	0.000
23	A	55	LEU	0	-0.007	0.003	8.345	0.411	0.411	0.000	0.000	0.000	0.000
24	A	56	LEU	0	0.018	0.007	10.713	0.328	0.328	0.000	0.000	0.000	0.000
25	A	57	TYR	0	0.060	0.015	2.693	-3.410	-2.119	0.213	-0.626	-0.878	0.000
26	A	58	GLN	0	-0.026	-0.009	4.597	2.482	2.598	-0.001	-0.001	-0.113	0.000
27	A	59	LEU	0	-0.039	-0.025	7.785	0.341	0.341	0.000	0.000	0.000	0.000
28	A	60	ILE	0	-0.003	0.005	9.751	0.038	0.038	0.000	0.000	0.000	0.000
29	A	61	SER	0	0.001	-0.011	5.689	0.172	0.172	0.000	0.000	0.000	0.000
30	A	62	THR	0	-0.066	-0.022	7.793	0.096	0.096	0.000	0.000	0.000	0.000
31	A	63	ARG	1	0.916	0.970	9.485	-1.170	-1.170	0.000	0.000	0.000	0.000
32	A	64	ILE	0	-0.015	-0.005	9.191	-0.389	-0.389	0.000	0.000	0.000	0.000
33	A	65	PRO	0	-0.006	0.008	9.954	0.450	0.450	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.076	0.020	8.523	-0.230	-0.230	0.000	0.000	0.000	0.000
35	A	67	PHE	0	-0.010	-0.008	9.921	-0.174	-0.174	0.000	0.000	0.000	0.000
36	A	68	ALA	0	-0.016	-0.009	12.133	-0.196	-0.196	0.000	0.000	0.000	0.000
37	A	69	SER	0	-0.003	-0.028	7.773	-0.254	-0.254	0.000	0.000	0.000	0.000
38	A	70	PRO	0	-0.033	-0.012	7.108	0.414	0.414	0.000	0.000	0.000	0.000
39	A	71	ASN	0	-0.054	-0.046	5.041	0.862	0.862	0.000	0.000	0.000	0.000
40	A	72	GLY	0	0.012	0.034	3.470	-2.052	-1.436	0.010	-0.233	-0.393	-0.001
41	A	73	LEU	0	-0.036	-0.025	4.485	-0.169	-0.108	-0.001	-0.007	-0.053	0.000
42	A	74	HIS	0	0.029	0.021	5.427	-1.057	-1.057	0.000	0.000	0.000	0.000
43	A	75	MET	0	-0.029	-0.010	6.958	0.491	0.491	0.000	0.000	0.000	0.000
44	A	76	ARG	1	0.892	0.946	9.663	0.370	0.370	0.000	0.000	0.000	0.000
45	A	77	GLU	-1	-0.903	-0.955	10.373	-0.984	-0.984	0.000	0.000	0.000	0.000
46	A	78	GLN	0	-0.023	-0.013	13.902	0.107	0.107	0.000	0.000	0.000	0.000
47	A	79	THR	0	-0.008	0.018	15.885	0.065	0.065	0.000	0.000	0.000	0.000
48	A	80	ILE	0	0.024	0.007	17.723	0.047	0.047	0.000	0.000	0.000	0.000
49	A	81	ASP	-1	-0.866	-0.933	19.425	-0.360	-0.360	0.000	0.000	0.000	0.000
50	A	82	SER	0	-0.009	-0.018	19.729	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	83	ASN	0	-0.094	-0.050	21.334	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	84	THR	0	-0.002	0.005	24.855	0.009	0.009	0.000	0.000	0.000	0.000
53	A	85	GLY	0	0.005	0.016	22.519	0.010	0.010	0.000	0.000	0.000	0.000
54	A	86	GLN	0	-0.047	-0.030	23.178	0.003	0.003	0.000	0.000	0.000	0.000
55	A	87	ILE	0	-0.008	0.011	21.640	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	88	GLN	0	-0.026	-0.004	21.399	0.012	0.012	0.000	0.000	0.000	0.000
57	A	89	ILE	0	-0.059	-0.037	23.277	0.007	0.007	0.000	0.000	0.000	0.000
58	A	90	ASP	-1	-0.742	-0.860	23.629	-0.255	-0.255	0.000	0.000	0.000	0.000
59	A	91	ASN	0	0.008	-0.019	25.285	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	92	GLU	-1	-0.968	-0.969	19.674	-0.286	-0.286	0.000	0.000	0.000	0.000
61	A	93	HIS	1	0.830	0.884	17.907	0.344	0.344	0.000	0.000	0.000	0.000
62	A	94	ARG	1	0.825	0.906	21.910	0.109	0.109	0.000	0.000	0.000	0.000
63	A	95	LEU	0	-0.058	-0.023	19.787	0.005	0.005	0.000	0.000	0.000	0.000
64	A	96	LEU	0	-0.012	-0.011	24.084	0.007	0.007	0.000	0.000	0.000	0.000
65	A	97	ARG	1	0.797	0.889	25.014	0.025	0.025	0.000	0.000	0.000	0.000
66	A	98	TRP	0	-0.017	-0.010	27.483	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	99	ASP	-1	-0.734	-0.866	29.938	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	100	ARG	1	0.819	0.892	32.118	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	101	ARG	1	0.805	0.895	29.049	0.022	0.022	0.000	0.000	0.000	0.000
70	A	102	PRO	0	0.038	0.042	35.251	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	103	PRO	0	0.085	0.030	35.963	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	104	ASN	0	-0.086	-0.047	36.675	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	105	ASP	-1	-0.899	-0.921	34.506	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	106	ILE	0	0.032	0.006	30.461	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	107	PHE	0	-0.044	-0.034	31.879	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	108	LEU	0	-0.023	-0.002	33.966	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	109	ASN	0	-0.052	-0.040	31.590	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	110	GLY	0	-0.003	0.003	28.416	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	111	PHE	0	-0.056	-0.042	25.398	0.017	0.017	0.000	0.000	0.000	0.000
80	A	112	ILE	0	0.014	0.004	25.239	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	113	PRO	0	-0.009	-0.009	22.276	0.010	0.010	0.000	0.000	0.000	0.000
82	A	114	ARG	1	0.899	0.955	24.604	-0.095	-0.095	0.000	0.000	0.000	0.000
83	A	115	VAL	0	-0.019	0.020	22.997	0.000	0.000	0.000	0.000	0.000	0.000
84	A	116	THR	0	0.040	0.001	23.769	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	117	ASN	0	-0.014	-0.002	25.468	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	118	GLN	0	0.033	0.007	20.630	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	119	ASN	0	0.028	-0.002	21.036	0.034	0.034	0.000	0.000	0.000	0.000
88	A	120	LEU	0	-0.013	-0.005	16.160	0.024	0.024	0.000	0.000	0.000	0.000
89	A	121	SER	0	0.011	0.021	16.997	0.056	0.056	0.000	0.000	0.000	0.000
90	A	122	PRO	0	-0.044	-0.019	15.676	0.005	0.005	0.000	0.000	0.000	0.000
91	A	123	VAL	0	-0.055	-0.024	17.133	0.018	0.018	0.000	0.000	0.000	0.000
92	A	124	GLU	-1	-0.800	-0.910	18.778	0.485	0.485	0.000	0.000	0.000	0.000
93	A	125	ASP	-1	-0.860	-0.925	19.743	0.224	0.224	0.000	0.000	0.000	0.000
94	A	126	THR	0	-0.003	-0.010	14.494	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	127	HIS	0	0.030	0.016	14.751	0.106	0.106	0.000	0.000	0.000	0.000
96	A	128	LEU	0	0.033	0.013	12.019	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	129	LEU	0	0.008	-0.003	13.872	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	130	ASN	0	-0.048	-0.049	16.595	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	131	TYR	0	-0.010	0.013	18.362	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	132	LEU	0	0.031	0.017	15.877	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	133	ARG	1	0.925	0.956	19.414	-0.379	-0.379	0.000	0.000	0.000	0.000
102	A	134	THR	0	-0.086	-0.072	22.219	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	135	ASN	0	0.028	0.032	23.443	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	136	SER	0	-0.020	-0.001	22.262	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	137	PRO	0	-0.019	-0.027	23.508	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	138	SER	0	0.025	0.020	19.631	0.022	0.022	0.000	0.000	0.000	0.000
107	A	139	ILE	0	0.022	0.009	15.954	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	140	PHE	0	-0.037	-0.020	14.305	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	141	VAL	0	0.020	0.035	19.441	0.010	0.010	0.000	0.000	0.000	0.000
110	A	142	SER	0	-0.002	-0.041	20.359	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	143	THR	0	-0.020	-0.020	20.448	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	144	THR	0	0.016	-0.013	21.529	0.004	0.004	0.000	0.000	0.000	0.000
113	A	145	ARG	1	0.920	0.961	19.118	0.177	0.177	0.000	0.000	0.000	0.000
114	A	146	ALA	0	0.010	0.023	23.264	0.020	0.020	0.000	0.000	0.000	0.000
115	A	147	ARG	1	0.849	0.900	25.632	0.027	0.027	0.000	0.000	0.000	0.000
116	A	148	TYR	0	0.037	0.012	27.129	0.000	0.000	0.000	0.000	0.000	0.000
117	A	149	ASN	0	0.037	0.025	29.307	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	150	ASN	0	0.023	-0.022	29.922	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	151	LEU	0	-0.076	-0.017	31.939	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	152	GLY	0	0.024	0.017	30.937	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	153	LEU	0	-0.024	-0.010	31.971	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	154	GLU	-1	-0.821	-0.910	31.055	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	155	ILE	0	-0.053	-0.025	30.221	0.009	0.009	0.000	0.000	0.000	0.000
124	A	156	THR	0	-0.004	-0.012	31.861	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	157	PRO	0	0.023	0.044	28.730	0.000	0.000	0.000	0.000	0.000	0.000
126	A	158	TRP	0	0.064	0.049	26.611	0.002	0.002	0.000	0.000	0.000	0.000
127	A	159	THR	0	-0.063	-0.048	28.648	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	160	PRO	0	0.028	0.020	31.174	0.008	0.008	0.000	0.000	0.000	0.000
129	A	161	HIS	0	-0.027	-0.034	32.591	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	162	SER	0	-0.050	-0.015	35.441	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	163	ALA	0	0.011	0.004	35.208	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	164	ASN	0	0.051	0.006	37.186	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	165	ASN	0	-0.088	-0.034	40.269	0.002	0.002	0.000	0.000	0.000	0.000
134	A	166	ASN	0	-0.026	-0.003	40.789	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	167	ILE	0	0.013	0.020	40.045	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	168	ILE	0	-0.031	-0.001	33.811	0.003	0.003	0.000	0.000	0.000	0.000
137	A	169	TYR	0	-0.032	-0.031	34.551	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	170	ARG	1	0.900	0.966	31.008	0.069	0.069	0.000	0.000	0.000	0.000
139	A	171	TYR	0	-0.019	-0.038	29.489	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	172	GLU	-1	-0.765	-0.848	28.683	-0.125	-0.125	0.000	0.000	0.000	0.000
141	A	173	ILE	0	-0.021	-0.024	23.460	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	174	PHE	0	-0.023	0.000	23.619	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	175	ALA	0	0.020	0.008	20.844	0.006	0.006	0.000	0.000	0.000	0.000
144	A	176	PRO	0	0.016	0.015	18.104	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	177	GLY	0	-0.005	-0.012	14.403	0.013	0.013	0.000	0.000	0.000	0.000
146	A	178	GLY	0	0.022	0.014	14.524	0.058	0.058	0.000	0.000	0.000	0.000
147	A	179	ILE	0	-0.029	-0.040	10.366	-0.126	-0.126	0.000	0.000	0.000	0.000
148	A	180	ASP	-1	-0.869	-0.936	11.563	-0.180	-0.180	0.000	0.000	0.000	0.000
149	A	181	ILE	0	0.013	0.023	12.173	0.002	0.002	0.000	0.000	0.000	0.000
150	A	182	ASN	0	-0.014	-0.028	13.756	0.087	0.087	0.000	0.000	0.000	0.000
151	A	183	ALA	0	-0.028	0.011	11.494	0.066	0.066	0.000	0.000	0.000	0.000
152	A	184	SER	0	-0.005	-0.016	9.237	-0.152	-0.152	0.000	0.000	0.000	0.000
153	A	185	PHE	0	-0.029	0.012	9.682	0.233	0.233	0.000	0.000	0.000	0.000
154	A	186	SER	0	0.000	-0.006	12.270	-0.092	-0.092	0.000	0.000	0.000	0.000
155	A	187	ARG	1	1.000	0.980	14.108	-0.102	-0.102	0.000	0.000	0.000	0.000
156	A	188	ASN	0	-0.021	-0.001	17.706	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	189	HIS	0	-0.051	-0.023	14.914	0.014	0.014	0.000	0.000	0.000	0.000
158	A	190	ASN	0	0.010	0.018	16.040	0.058	0.058	0.000	0.000	0.000	0.000
159	A	191	PRO	0	-0.080	-0.048	17.108	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	192	PHE	0	0.032	0.017	20.201	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	193	PRO	0	-0.015	-0.012	19.974	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	194	ASN	0	0.009	0.000	21.070	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.792	-0.882	22.549	0.037	0.037	0.000	0.000	0.000	0.000
164	A	196	ASP	-1	-0.977	-0.960	20.134	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	197	GLN	0	0.049	0.044	18.683	-0.038	-0.038	0.000	0.000	0.000	0.000
166	A	198	ILE	0	-0.037	-0.007	15.982	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	199	THR	0	0.001	0.008	15.482	0.033	0.033	0.000	0.000	0.000	0.000
168	A	200	PHE	0	0.003	-0.010	15.684	-0.079	-0.079	0.000	0.000	0.000	0.000
169	A	201	PRO	0	-0.015	0.005	13.520	0.059	0.059	0.000	0.000	0.000	0.000
170	A	202	GLY	0	0.049	0.003	16.760	-0.055	-0.055	0.000	0.000	0.000	0.000
171	A	203	GLY	0	0.007	0.002	19.831	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	204	ILE	0	-0.068	-0.029	21.032	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	205	ARG	1	0.831	0.910	22.201	0.279	0.279	0.000	0.000	0.000	0.000
174	A	206	PRO	0	0.091	0.034	26.219	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.823	-0.892	27.021	-0.193	-0.193	0.000	0.000	0.000	0.000
176	A	208	PHE	0	-0.010	-0.005	23.537	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	209	ILE	0	-0.039	-0.011	26.490	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	210	ARG	1	0.867	0.937	28.949	0.147	0.147	0.000	0.000	0.000	0.000
179	A	211	SER	0	-0.012	-0.030	31.286	0.010	0.010	0.000	0.000	0.000	0.000
180	A	212	THR	0	0.020	0.008	32.402	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	213	TYR	0	-0.080	-0.034	34.604	0.001	0.001	0.000	0.000	0.000	0.000
182	A	214	GLU	-1	-0.746	-0.857	36.707	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	215	TYR	0	-0.009	-0.021	35.614	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	216	HIS	0	-0.029	-0.044	40.515	0.004	0.004	0.000	0.000	0.000	0.000
185	A	217	ASN	0	-0.041	-0.035	43.399	0.001	0.001	0.000	0.000	0.000	0.000
186	A	218	GLY	0	0.023	0.025	40.465	0.001	0.001	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.943	-0.979	41.541	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	220	ILE	0	-0.058	-0.023	39.058	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	221	VAL	0	-0.008	-0.002	42.142	0.000	0.000	0.000	0.000	0.000	0.000
190	A	222	ARG	1	0.882	0.938	42.005	0.039	0.039	0.000	0.000	0.000	0.000
191	A	223	ILE	0	-0.033	0.004	37.926	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	224	TRP	0	-0.027	-0.014	37.494	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	225	ILE	0	-0.011	-0.019	36.540	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	226	ASN	0	0.031	0.010	31.877	0.011	0.011	0.000	0.000	0.000	0.000
195	A	227	PRO	0	-0.033	-0.036	34.954	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	228	ASN	0	-0.024	-0.008	34.140	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	229	PHE	0	-0.028	0.001	27.509	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	230	ILE	0	0.016	-0.011	26.392	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	231	ASN	0	0.021	0.035	29.219	0.010	0.010	0.000	0.000	0.000	0.000
200	A	232	PRO	0	0.085	0.024	31.081	0.007	0.007	0.000	0.000	0.000	0.000
201	A	233	SER	0	-0.089	-0.046	33.574	0.010	0.010	0.000	0.000	0.000	0.000
202	A	234	THR	0	0.017	0.002	30.850	0.006	0.006	0.000	0.000	0.000	0.000
203	A	235	LEU	0	-0.025	0.000	33.982	0.006	0.006	0.000	0.000	0.000	0.000
204	A	236	ASN	0	-0.042	-0.034	36.073	0.012	0.012	0.000	0.000	0.000	0.000
205	A	237	ASP	-1	-0.913	-0.942	33.987	-0.129	-0.129	0.000	0.000	0.000	0.000
206	A	238	VAL	0	-0.081	-0.024	34.042	0.002	0.002	0.000	0.000	0.000	0.000
207	A	239	SER	0	-0.004	-0.006	35.097	0.005	0.005	0.000	0.000	0.000	0.000
208	A	240	GLY	0	0.020	0.008	37.239	0.001	0.001	0.000	0.000	0.000	0.000
209	A	241	PRO	0	-0.001	0.022	39.484	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	242	SER	0	-0.018	-0.010	42.805	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	243	ASN	0	-0.056	-0.037	45.868	0.001	0.001	0.000	0.000	0.000	0.000
212	A	244	ILE	0	0.050	0.052	42.865	0.003	0.003	0.000	0.000	0.000	0.000
213	A	245	SER	0	-0.014	-0.006	45.383	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	246	LYS	1	0.995	0.995	40.041	0.076	0.076	0.000	0.000	0.000	0.000
215	A	247	VAL	0	-0.021	-0.009	42.239	0.000	0.000	0.000	0.000	0.000	0.000
216	A	248	PHE	0	-0.016	-0.002	40.135	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	249	TRP	0	-0.012	-0.020	37.097	0.000	0.000	0.000	0.000	0.000	0.000
218	A	250	HIS	0	-0.021	-0.021	40.474	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	251	GLU	-1	-0.882	-0.958	39.684	-0.064	-0.064	0.000	0.000	0.000	0.000
220	A	252	ASN	0	-0.047	-0.022	41.333	0.005	0.005	0.000	0.000	0.000	0.000
221	A	253	HIS	0	0.046	0.047	42.845	0.005	0.005	0.000	0.000	0.000	0.000
222	A	254	SER	0	0.048	0.015	44.585	0.002	0.002	0.000	0.000	0.000	0.000
223	A	255	GLU	-1	-0.978	-0.994	45.923	-0.034	-0.034	0.000	0.000	0.000	0.000
224	A	256	GLY	0	-0.002	0.003	41.933	0.000	0.000	0.000	0.000	0.000	0.000
225	A	257	ASN	0	-0.003	-0.010	40.884	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	258	ASN	0	-0.047	-0.009	42.735	0.006	0.006	0.000	0.000	0.000	0.000
227	A	259	MET	0	0.043	0.030	36.995	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	260	ASP	-1	-0.747	-0.876	40.548	0.006	0.006	0.000	0.000	0.000	0.000
229	A	261	SER	0	-0.067	-0.035	42.377	0.003	0.003	0.000	0.000	0.000	0.000
230	A	270	TYR	0	0.039	0.004	33.812	0.004	0.004	0.000	0.000	0.000	0.000
231	A	271	ASN	0	-0.024	-0.011	29.030	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	272	GLN	0	0.020	0.005	27.680	0.002	0.002	0.000	0.000	0.000	0.000
233	A	273	ASP	-1	-0.811	-0.908	25.520	0.027	0.027	0.000	0.000	0.000	0.000
234	A	274	PHE	0	-0.071	-0.029	28.363	0.010	0.010	0.000	0.000	0.000	0.000
235	A	275	ASP	-1	-0.784	-0.898	30.546	0.033	0.033	0.000	0.000	0.000	0.000
236	A	276	MET	0	-0.030	0.006	24.663	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	277	PHE	0	-0.002	0.019	24.371	0.009	0.009	0.000	0.000	0.000	0.000
238	A	278	ALA	0	0.051	0.015	23.880	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	279	PRO	0	-0.048	-0.029	25.976	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	280	ASN	0	-0.064	-0.036	29.027	0.004	0.004	0.000	0.000	0.000	0.000
241	A	281	GLY	0	0.062	0.014	30.179	-0.012	-0.012	0.000	0.000	0.000	0.000
242	A	282	GLU	-1	-0.953	-0.948	29.315	0.055	0.055	0.000	0.000	0.000	0.000
243	A	283	ILE	0	-0.022	-0.003	26.317	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	284	PRO	0	0.007	0.027	30.622	0.005	0.005	0.000	0.000	0.000	0.000
245	A	285	ASN	0	-0.024	-0.013	33.766	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	286	ASN	0	0.022	0.015	31.790	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	287	ASN	0	0.012	0.008	34.219	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	288	LEU	0	0.024	0.002	35.823	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	289	LEU	0	-0.030	0.006	33.546	0.006	0.006	0.000	0.000	0.000	0.000
250	A	290	ASN	0	-0.024	-0.024	37.051	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	291	ASN	0	-0.009	0.001	40.216	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	292	ASN	0	0.058	0.001	41.285	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	293	SER	0	0.054	0.061	41.558	0.002	0.002	0.000	0.000	0.000	0.000
254	A	294	LEU	0	-0.022	-0.009	36.364	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	295	ASN	0	-0.077	-0.051	36.656	0.004	0.004	0.000	0.000	0.000	0.000
256	A	296	VAL	0	0.046	0.028	36.591	0.004	0.004	0.000	0.000	0.000	0.000
257	A	297	ILE	0	-0.009	-0.010	39.280	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	298	GLN	0	-0.023	-0.002	42.659	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ASN)