FMO DATABASE

FMODB ID: R94M8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3691703.434613
FMO2-HF: Nuclear repulsion	3588224.258722
FMO2-HF: Total energy	-103479.175891
FMO2-MP2: Total energy	-103784.57814

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.
-6.738	-2.058	1.412	-2.451	-3.638	-0.005

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 : 0.014 / q_NPA : -0.004

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	-0.009	0.004	3.924	-2.678	-1.357	0.014	-0.752	-0.583	0.004
4	A	36	LYS	1	0.932	0.965	4.762	0.526	0.593	-0.001	-0.004	-0.062	0.000
5	A	37	ASP	-1	-0.789	-0.863	8.872	0.177	0.177	0.000	0.000	0.000	0.000
6	A	38	ASN	0	0.017	0.002	10.979	0.087	0.087	0.000	0.000	0.000	0.000
7	A	39	THR	0	0.034	-0.009	12.889	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	40	TRP	0	-0.059	-0.053	9.930	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	41	ILE	0	0.004	0.009	12.383	0.000	0.000	0.000	0.000	0.000	0.000
10	A	42	GLN	0	0.008	0.001	15.235	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	43	ALA	0	0.007	0.010	18.003	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	44	ALA	0	0.003	0.015	18.659	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	45	SER	0	0.023	0.007	20.536	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.057	-0.009	21.043	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	47	THR	0	0.033	0.000	20.673	0.048	0.048	0.000	0.000	0.000	0.000
16	A	48	TRP	0	0.028	0.013	18.415	0.045	0.045	0.000	0.000	0.000	0.000
17	A	49	LEU	0	0.025	0.009	16.001	0.059	0.059	0.000	0.000	0.000	0.000
18	A	50	MET	0	-0.056	-0.016	15.462	0.085	0.085	0.000	0.000	0.000	0.000
19	A	51	ASP	-1	-0.878	-0.928	15.497	0.439	0.439	0.000	0.000	0.000	0.000
20	A	52	MET	0	-0.077	-0.023	13.804	0.075	0.075	0.000	0.000	0.000	0.000
21	A	53	SER	0	0.002	0.001	10.766	0.285	0.285	0.000	0.000	0.000	0.000
22	A	54	SER	0	0.058	0.013	7.117	-0.070	-0.070	0.000	0.000	0.000	0.000
23	A	55	LEU	0	-0.024	-0.007	7.360	0.875	0.875	0.000	0.000	0.000	0.000
24	A	56	LEU	0	0.032	0.016	9.895	0.154	0.154	0.000	0.000	0.000	0.000
25	A	57	TYR	0	0.046	0.017	2.699	-1.975	0.162	1.360	-1.254	-2.243	-0.006
26	A	58	GLN	0	0.002	0.012	4.547	1.875	2.091	-0.001	-0.006	-0.209	0.000
27	A	59	LEU	0	-0.039	-0.001	7.103	-0.485	-0.485	0.000	0.000	0.000	0.000
28	A	60	ILE	0	0.030	0.018	9.702	-0.232	-0.232	0.000	0.000	0.000	0.000
29	A	61	SER	0	0.002	-0.015	5.956	-0.468	-0.468	0.000	0.000	0.000	0.000
30	A	62	THR	0	-0.082	-0.045	8.008	-0.466	-0.466	0.000	0.000	0.000	0.000
31	A	63	ARG	1	0.828	0.918	10.303	-0.982	-0.982	0.000	0.000	0.000	0.000
32	A	64	ILE	0	0.006	0.003	9.169	-0.208	-0.208	0.000	0.000	0.000	0.000
33	A	65	PRO	0	-0.008	0.002	10.119	0.056	0.056	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.066	0.021	9.014	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	67	PHE	0	0.000	-0.003	10.310	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	68	ALA	0	-0.003	0.007	12.717	-0.043	-0.043	0.000	0.000	0.000	0.000
37	A	69	SER	0	0.003	-0.010	8.181	-0.080	-0.080	0.000	0.000	0.000	0.000
38	A	70	PRO	0	-0.029	-0.011	7.416	-0.135	-0.135	0.000	0.000	0.000	0.000
39	A	71	ASN	0	-0.028	-0.013	4.991	0.075	0.075	0.000	0.000	0.000	0.000
40	A	72	GLY	0	-0.008	0.010	3.290	-3.037	-2.145	0.042	-0.430	-0.503	-0.003
41	A	73	LEU	0	-0.033	-0.018	4.751	0.009	0.070	-0.001	-0.004	-0.055	0.000
42	A	74	HIS	0	-0.018	-0.020	5.144	-0.837	-0.851	-0.001	-0.001	0.017	0.000
43	A	75	MET	0	-0.029	-0.012	6.449	0.373	0.373	0.000	0.000	0.000	0.000
44	A	76	ARG	1	0.867	0.932	9.558	0.028	0.028	0.000	0.000	0.000	0.000
45	A	77	GLU	-1	-0.853	-0.913	10.941	-0.361	-0.361	0.000	0.000	0.000	0.000
46	A	78	GLN	0	-0.035	-0.032	13.544	0.037	0.037	0.000	0.000	0.000	0.000
47	A	79	THR	0	0.032	0.027	15.766	0.012	0.012	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.047	-0.014	17.639	0.021	0.021	0.000	0.000	0.000	0.000
49	A	81	ASP	-1	-0.739	-0.824	19.245	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	82	SER	0	-0.023	-0.021	19.830	0.008	0.008	0.000	0.000	0.000	0.000
51	A	83	ASN	0	-0.123	-0.076	21.445	0.004	0.004	0.000	0.000	0.000	0.000
52	A	84	THR	0	-0.056	-0.053	24.856	0.007	0.007	0.000	0.000	0.000	0.000
53	A	85	GLY	0	-0.009	0.005	22.335	0.009	0.009	0.000	0.000	0.000	0.000
54	A	86	GLN	0	-0.011	0.002	23.196	0.012	0.012	0.000	0.000	0.000	0.000
55	A	87	ILE	0	-0.003	-0.012	21.047	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	88	GLN	0	-0.048	-0.018	20.968	0.005	0.005	0.000	0.000	0.000	0.000
57	A	89	ILE	0	-0.034	-0.024	22.915	0.000	0.000	0.000	0.000	0.000	0.000
58	A	90	ASP	-1	-0.755	-0.849	23.476	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	91	ASN	0	0.036	-0.002	25.191	0.006	0.006	0.000	0.000	0.000	0.000
60	A	92	GLU	-1	-0.906	-0.918	18.865	-0.132	-0.132	0.000	0.000	0.000	0.000
61	A	93	HIS	1	0.859	0.891	17.735	0.087	0.087	0.000	0.000	0.000	0.000
62	A	94	ARG	1	0.781	0.879	21.493	0.020	0.020	0.000	0.000	0.000	0.000
63	A	95	LEU	0	-0.038	-0.018	19.249	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	96	LEU	0	-0.001	-0.005	23.667	0.007	0.007	0.000	0.000	0.000	0.000
65	A	97	ARG	1	0.751	0.854	24.618	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	98	TRP	0	-0.004	-0.013	27.153	0.000	0.000	0.000	0.000	0.000	0.000
67	A	99	ASP	-1	-0.732	-0.864	29.381	0.094	0.094	0.000	0.000	0.000	0.000
68	A	100	ARG	1	0.802	0.872	31.810	-0.049	-0.049	0.000	0.000	0.000	0.000
69	A	101	ARG	1	0.803	0.902	28.237	-0.109	-0.109	0.000	0.000	0.000	0.000
70	A	102	PRO	0	0.017	0.039	34.843	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	103	PRO	0	0.073	0.020	35.633	0.006	0.006	0.000	0.000	0.000	0.000
72	A	104	ASN	0	-0.078	-0.052	36.158	0.003	0.003	0.000	0.000	0.000	0.000
73	A	105	ASP	-1	-0.870	-0.903	33.754	0.101	0.101	0.000	0.000	0.000	0.000
74	A	106	ILE	0	0.020	0.007	29.976	0.006	0.006	0.000	0.000	0.000	0.000
75	A	107	PHE	0	-0.038	-0.042	31.170	0.002	0.002	0.000	0.000	0.000	0.000
76	A	108	LEU	0	-0.020	0.002	33.346	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	109	ASN	0	-0.043	-0.044	31.035	0.009	0.009	0.000	0.000	0.000	0.000
78	A	110	GLY	0	-0.011	-0.003	27.772	0.013	0.013	0.000	0.000	0.000	0.000
79	A	111	PHE	0	-0.036	-0.027	25.035	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	112	ILE	0	0.036	0.013	24.866	0.017	0.017	0.000	0.000	0.000	0.000
81	A	113	PRO	0	-0.006	0.000	21.809	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	114	ARG	1	0.836	0.908	24.244	-0.160	-0.160	0.000	0.000	0.000	0.000
83	A	115	VAL	0	-0.036	0.005	22.692	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	116	THR	0	0.040	0.000	23.339	0.019	0.019	0.000	0.000	0.000	0.000
85	A	117	ASN	0	0.010	0.007	24.265	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	118	GLN	0	0.024	0.008	20.061	0.040	0.040	0.000	0.000	0.000	0.000
87	A	119	ASN	0	-0.036	-0.038	20.229	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	120	LEU	0	0.008	0.006	15.783	0.041	0.041	0.000	0.000	0.000	0.000
89	A	121	SER	0	0.000	0.004	16.526	0.061	0.061	0.000	0.000	0.000	0.000
90	A	122	PRO	0	-0.014	0.006	15.061	0.005	0.005	0.000	0.000	0.000	0.000
91	A	123	VAL	0	-0.033	-0.030	16.675	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	124	GLU	-1	-0.780	-0.904	18.548	0.336	0.336	0.000	0.000	0.000	0.000
93	A	125	ASP	-1	-0.811	-0.892	19.623	0.366	0.366	0.000	0.000	0.000	0.000
94	A	126	THR	0	0.005	0.001	14.639	0.032	0.032	0.000	0.000	0.000	0.000
95	A	127	HIS	0	0.037	0.019	14.674	0.106	0.106	0.000	0.000	0.000	0.000
96	A	128	LEU	0	0.018	0.012	11.746	-0.077	-0.077	0.000	0.000	0.000	0.000
97	A	129	LEU	0	-0.011	-0.007	13.548	-0.071	-0.071	0.000	0.000	0.000	0.000
98	A	130	ASN	0	-0.039	-0.031	16.284	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	131	TYR	0	-0.002	-0.002	18.218	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	132	LEU	0	0.018	0.001	15.574	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	133	ARG	1	0.880	0.948	19.436	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	134	THR	0	-0.075	-0.062	21.933	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	135	ASN	0	0.024	0.030	23.370	0.008	0.008	0.000	0.000	0.000	0.000
104	A	136	SER	0	-0.011	0.004	21.957	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	137	PRO	0	-0.016	-0.029	23.091	0.007	0.007	0.000	0.000	0.000	0.000
106	A	138	SER	0	0.007	0.012	19.386	0.022	0.022	0.000	0.000	0.000	0.000
107	A	139	ILE	0	0.004	0.000	15.748	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	140	PHE	0	-0.037	-0.018	14.354	0.009	0.009	0.000	0.000	0.000	0.000
109	A	141	VAL	0	0.038	0.033	19.360	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	142	SER	0	-0.011	-0.014	19.882	0.005	0.005	0.000	0.000	0.000	0.000
111	A	143	THR	0	-0.027	-0.019	20.138	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	144	THR	0	0.006	-0.009	21.127	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	145	ARG	1	0.833	0.902	17.121	0.135	0.135	0.000	0.000	0.000	0.000
114	A	146	ALA	0	-0.003	0.010	22.552	0.005	0.005	0.000	0.000	0.000	0.000
115	A	147	ARG	1	0.865	0.934	25.010	0.037	0.037	0.000	0.000	0.000	0.000
116	A	148	TYR	0	0.011	-0.017	26.731	0.009	0.009	0.000	0.000	0.000	0.000
117	A	149	ASN	0	0.038	0.023	29.022	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	150	ASN	0	0.011	-0.018	30.717	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	151	LEU	0	-0.040	-0.008	31.727	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	152	GLY	0	0.008	0.011	30.713	0.003	0.003	0.000	0.000	0.000	0.000
121	A	153	LEU	0	-0.036	-0.014	31.788	0.004	0.004	0.000	0.000	0.000	0.000
122	A	154	GLU	-1	-0.754	-0.853	31.053	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	155	ILE	0	-0.072	-0.034	29.718	0.002	0.002	0.000	0.000	0.000	0.000
124	A	156	THR	0	-0.010	-0.007	31.427	0.001	0.001	0.000	0.000	0.000	0.000
125	A	157	PRO	0	0.023	0.025	28.292	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	158	TRP	0	0.026	0.023	26.302	0.001	0.001	0.000	0.000	0.000	0.000
127	A	159	THR	0	-0.030	-0.025	28.200	0.005	0.005	0.000	0.000	0.000	0.000
128	A	160	PRO	0	0.000	0.009	30.566	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	161	HIS	0	-0.032	-0.041	32.461	0.002	0.002	0.000	0.000	0.000	0.000
130	A	162	SER	0	-0.063	-0.046	34.665	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	163	ALA	0	0.012	0.009	34.812	0.001	0.001	0.000	0.000	0.000	0.000
132	A	164	ASN	0	0.025	-0.010	36.884	0.000	0.000	0.000	0.000	0.000	0.000
133	A	165	ASN	0	-0.081	-0.037	39.951	0.000	0.000	0.000	0.000	0.000	0.000
134	A	166	ASN	0	-0.048	-0.011	40.486	0.000	0.000	0.000	0.000	0.000	0.000
135	A	167	ILE	0	-0.027	0.005	39.851	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	168	ILE	0	-0.043	-0.014	33.575	0.004	0.004	0.000	0.000	0.000	0.000
137	A	169	TYR	0	-0.032	-0.027	34.199	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	170	ARG	1	0.821	0.903	31.106	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	171	TYR	0	-0.001	-0.035	29.263	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	172	GLU	-1	-0.731	-0.812	28.475	0.005	0.005	0.000	0.000	0.000	0.000
141	A	173	ILE	0	-0.040	-0.032	23.066	0.008	0.008	0.000	0.000	0.000	0.000
142	A	174	PHE	0	-0.008	0.005	23.365	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	175	ALA	0	0.038	0.018	20.445	0.012	0.012	0.000	0.000	0.000	0.000
144	A	176	PRO	0	0.000	0.007	17.563	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	177	GLY	0	0.020	0.007	13.897	0.028	0.028	0.000	0.000	0.000	0.000
146	A	178	GLY	0	0.022	0.017	14.174	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	179	ILE	0	-0.029	-0.035	9.954	-0.054	-0.054	0.000	0.000	0.000	0.000
148	A	180	ASP	-1	-0.802	-0.908	11.519	-0.156	-0.156	0.000	0.000	0.000	0.000
149	A	181	ILE	0	-0.001	0.004	12.120	-0.087	-0.087	0.000	0.000	0.000	0.000
150	A	182	ASN	0	-0.028	-0.033	13.960	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	183	ALA	0	-0.026	0.006	11.166	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	184	SER	0	-0.020	-0.014	9.092	-0.170	-0.170	0.000	0.000	0.000	0.000
153	A	185	PHE	0	-0.039	-0.012	9.820	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	186	SER	0	0.003	-0.003	12.506	-0.019	-0.019	0.000	0.000	0.000	0.000
155	A	187	ARG	1	0.996	0.982	14.467	0.185	0.185	0.000	0.000	0.000	0.000
156	A	188	ASN	0	-0.042	-0.005	18.085	0.013	0.013	0.000	0.000	0.000	0.000
157	A	189	HIS	0	-0.019	-0.018	15.520	0.004	0.004	0.000	0.000	0.000	0.000
158	A	190	ASN	0	0.014	0.003	16.159	0.070	0.070	0.000	0.000	0.000	0.000
159	A	191	PRO	0	-0.053	-0.029	17.255	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	192	PHE	0	0.041	0.017	20.089	0.000	0.000	0.000	0.000	0.000	0.000
161	A	193	PRO	0	0.000	0.009	19.302	0.000	0.000	0.000	0.000	0.000	0.000
162	A	194	ASN	0	-0.024	-0.019	20.613	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.760	-0.871	22.225	0.036	0.036	0.000	0.000	0.000	0.000
164	A	196	ASP	-1	-0.927	-0.956	20.222	-0.080	-0.080	0.000	0.000	0.000	0.000
165	A	197	GLN	0	0.005	0.010	18.357	0.013	0.013	0.000	0.000	0.000	0.000
166	A	198	ILE	0	-0.034	0.002	15.776	-0.037	-0.037	0.000	0.000	0.000	0.000
167	A	199	THR	0	-0.014	0.002	15.360	0.023	0.023	0.000	0.000	0.000	0.000
168	A	200	PHE	0	0.034	0.008	15.227	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	201	PRO	0	-0.038	-0.019	13.065	0.011	0.011	0.000	0.000	0.000	0.000
170	A	202	GLY	0	0.061	0.011	16.276	0.013	0.013	0.000	0.000	0.000	0.000
171	A	203	GLY	0	-0.019	-0.005	19.463	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	204	ILE	0	-0.064	-0.030	20.597	0.003	0.003	0.000	0.000	0.000	0.000
173	A	205	ARG	1	0.804	0.899	21.795	-0.177	-0.177	0.000	0.000	0.000	0.000
174	A	206	PRO	0	0.077	0.030	25.828	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.784	-0.875	25.993	0.111	0.111	0.000	0.000	0.000	0.000
176	A	208	PHE	0	-0.021	-0.011	22.915	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	209	ILE	0	-0.039	-0.011	25.874	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	210	ARG	1	0.753	0.870	28.423	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	211	SER	0	-0.014	-0.047	30.822	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	212	THR	0	0.020	0.010	31.949	0.001	0.001	0.000	0.000	0.000	0.000
181	A	213	TYR	0	-0.081	-0.040	34.160	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	214	GLU	-1	-0.726	-0.838	36.403	0.036	0.036	0.000	0.000	0.000	0.000
183	A	215	TYR	0	-0.019	-0.031	35.537	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	216	HIS	0	-0.027	-0.036	39.823	0.003	0.003	0.000	0.000	0.000	0.000
185	A	217	ASN	0	-0.064	-0.042	42.795	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	218	GLY	0	0.067	0.058	40.116	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.913	-0.980	40.784	0.005	0.005	0.000	0.000	0.000	0.000
188	A	220	ILE	0	-0.068	-0.027	38.306	0.003	0.003	0.000	0.000	0.000	0.000
189	A	221	VAL	0	-0.008	-0.004	41.553	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	222	ARG	1	0.768	0.858	41.319	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	223	ILE	0	-0.021	0.003	37.342	0.000	0.000	0.000	0.000	0.000	0.000
192	A	224	TRP	0	-0.018	-0.019	37.106	0.000	0.000	0.000	0.000	0.000	0.000
193	A	225	ILE	0	-0.021	-0.022	36.062	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	226	ASN	0	0.071	0.032	31.398	0.002	0.002	0.000	0.000	0.000	0.000
195	A	227	PRO	0	-0.033	-0.028	34.475	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	228	ASN	0	-0.040	-0.020	33.447	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	229	PHE	0	-0.021	0.003	27.092	0.005	0.005	0.000	0.000	0.000	0.000
198	A	230	ILE	0	0.003	-0.015	25.697	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	231	ASN	0	0.011	0.027	28.961	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	232	PRO	0	0.064	0.020	30.853	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	233	SER	0	-0.084	-0.047	33.345	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	234	THR	0	-0.009	-0.005	30.564	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	235	LEU	0	-0.002	0.004	33.717	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	236	ASN	0	-0.060	-0.023	35.784	0.001	0.001	0.000	0.000	0.000	0.000
205	A	237	ASP	-1	-0.848	-0.924	33.089	0.000	0.000	0.000	0.000	0.000	0.000
206	A	238	VAL	0	-0.010	0.010	33.637	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	239	SER	0	0.003	0.005	34.372	0.002	0.002	0.000	0.000	0.000	0.000
208	A	240	GLY	0	0.053	0.028	36.550	0.003	0.003	0.000	0.000	0.000	0.000
209	A	241	PRO	0	0.024	0.018	38.870	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	242	SER	0	-0.006	0.000	42.328	0.001	0.001	0.000	0.000	0.000	0.000
211	A	243	ASN	0	-0.069	-0.051	45.502	0.000	0.000	0.000	0.000	0.000	0.000
212	A	244	ILE	0	0.028	0.041	42.382	0.001	0.001	0.000	0.000	0.000	0.000
213	A	245	SER	0	-0.008	0.007	45.110	0.001	0.001	0.000	0.000	0.000	0.000
214	A	246	LYS	1	0.943	0.968	38.900	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	247	VAL	0	-0.032	-0.013	41.485	0.000	0.000	0.000	0.000	0.000	0.000
216	A	248	PHE	0	-0.004	-0.006	39.146	0.002	0.002	0.000	0.000	0.000	0.000
217	A	249	TRP	0	-0.015	-0.009	36.313	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	250	HIS	0	-0.050	-0.038	39.787	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	251	GLU	-1	-0.843	-0.930	39.046	0.073	0.073	0.000	0.000	0.000	0.000
220	A	252	ASN	0	-0.066	-0.036	40.761	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	253	HIS	0	0.044	0.045	42.525	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	254	SER	0	0.021	0.001	44.278	0.001	0.001	0.000	0.000	0.000	0.000
223	A	255	GLU	-1	-0.847	-0.908	45.416	0.030	0.030	0.000	0.000	0.000	0.000
224	A	256	GLY	0	0.026	0.021	41.366	0.000	0.000	0.000	0.000	0.000	0.000
225	A	257	ASN	0	-0.036	-0.028	40.249	0.005	0.005	0.000	0.000	0.000	0.000
226	A	258	ASN	0	-0.040	-0.009	42.069	0.003	0.003	0.000	0.000	0.000	0.000
227	A	259	MET	0	0.063	0.038	36.655	0.002	0.002	0.000	0.000	0.000	0.000
228	A	260	ASP	-1	-0.707	-0.837	39.950	0.042	0.042	0.000	0.000	0.000	0.000
229	A	261	SER	0	-0.102	-0.054	41.657	0.005	0.005	0.000	0.000	0.000	0.000
230	A	270	TYR	0	0.019	-0.002	32.991	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	271	ASN	0	0.008	-0.003	28.751	0.015	0.015	0.000	0.000	0.000	0.000
232	A	272	GLN	0	-0.035	-0.030	26.519	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	273	ASP	-1	-0.750	-0.867	25.577	0.126	0.126	0.000	0.000	0.000	0.000
234	A	274	PHE	0	-0.047	-0.006	27.714	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	275	ASP	-1	-0.747	-0.851	30.035	0.043	0.043	0.000	0.000	0.000	0.000
236	A	276	MET	0	-0.055	-0.008	24.180	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	277	PHE	0	0.028	0.014	24.137	0.010	0.010	0.000	0.000	0.000	0.000
238	A	278	ALA	0	0.028	0.018	23.921	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	279	PRO	0	-0.063	-0.037	25.858	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	280	ASN	0	-0.054	-0.022	29.004	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	281	GLY	0	0.063	0.012	30.178	0.002	0.002	0.000	0.000	0.000	0.000
242	A	282	GLU	-1	-0.920	-0.931	29.337	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	283	ILE	0	-0.003	0.007	25.819	0.001	0.001	0.000	0.000	0.000	0.000
244	A	284	PRO	0	0.007	0.024	30.318	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	285	ASN	0	-0.042	-0.031	33.274	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	286	ASN	0	0.025	0.010	30.771	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	287	ASN	0	0.022	0.017	33.612	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	288	LEU	0	0.026	0.006	35.387	0.000	0.000	0.000	0.000	0.000	0.000
249	A	289	LEU	0	-0.006	0.021	33.421	0.002	0.002	0.000	0.000	0.000	0.000
250	A	290	ASN	0	-0.037	-0.025	36.629	0.003	0.003	0.000	0.000	0.000	0.000
251	A	291	ASN	0	-0.026	-0.005	39.890	0.003	0.003	0.000	0.000	0.000	0.000
252	A	292	ASN	0	0.032	0.006	40.643	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	293	SER	0	0.069	0.061	40.866	0.002	0.002	0.000	0.000	0.000	0.000
254	A	294	LEU	0	-0.011	-0.008	35.682	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	295	ASN	0	-0.070	-0.051	36.206	0.000	0.000	0.000	0.000	0.000	0.000
256	A	296	VAL	0	0.027	0.031	36.053	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	297	ILE	0	-0.014	-0.005	38.586	0.001	0.001	0.000	0.000	0.000	0.000
258	A	298	GLN	0	-0.015	-0.008	42.050	0.003	0.003	0.000	0.000	0.000	0.000

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