FMO DATABASE

FMODB ID: GQ911

Calculation Name: 1TII-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TII

Chain ID: A

ChEMBL ID:

UniProt ID: P43528

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2032087.658802
FMO2-HF: Nuclear repulsion	1959084.584115
FMO2-HF: Total energy	-73003.074687
FMO2-MP2: Total energy	-73218.948272

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:1:ASN )

Summations of interaction energy for fragment #1(A:1: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.
-14.058	-9.34	3.782	-2.974	-5.525	-0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.036

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	3	TYR	0	-0.022	-0.017	2.272	-8.578	-4.630	2.892	-2.482	-4.358	-0.025
4	A	4	PHE	0	-0.023	-0.021	5.587	1.086	1.086	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.841	0.895	9.241	1.106	1.106	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.022	0.021	12.528	0.163	0.163	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.732	-0.834	15.976	-0.861	-0.861	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.035	-0.005	18.442	0.047	0.047	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.786	0.897	18.798	0.782	0.782	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.015	0.023	20.891	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.037	0.007	20.046	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.901	-0.954	21.514	-0.253	-0.253	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.896	-0.949	23.576	-0.395	-0.395	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.021	0.019	17.840	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.917	0.950	20.893	0.267	0.267	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.907	0.958	22.240	0.303	0.303	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.000	0.016	22.139	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.005	0.019	21.184	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.009	-0.008	17.785	-0.062	-0.062	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.082	-0.024	13.995	0.071	0.071	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.058	0.038	17.006	-0.133	-0.133	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.020	-0.005	18.681	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.938	0.960	20.563	0.581	0.581	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.019	-0.003	23.748	0.046	0.046	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.034	-0.002	22.537	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.890	-0.950	25.492	-0.411	-0.411	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.978	-0.981	27.108	-0.356	-0.356	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.019	-0.018	24.181	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.003	-0.017	16.704	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.942	-0.994	19.876	-0.593	-0.593	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.792	0.931	22.798	0.402	0.402	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.112	0.067	25.553	0.023	0.023	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.008	-0.008	23.717	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.040	-0.013	21.257	0.026	0.026	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.004	0.003	24.380	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.018	-0.012	26.031	0.041	0.041	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.035	-0.013	20.369	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.040	0.025	21.876	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.023	0.017	15.004	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.033	0.016	19.030	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.869	-0.940	21.086	-0.568	-0.568	0.000	0.000	0.000	0.000
42	A	42	HIS	1	0.730	0.848	15.757	1.178	1.178	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.032	-0.017	17.412	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.871	0.928	18.838	0.596	0.596	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.001	0.019	22.211	0.057	0.057	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.004	0.006	22.137	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.070	-0.027	21.804	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.025	0.007	23.739	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.015	0.016	25.998	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.047	0.000	20.371	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.029	0.003	17.275	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.821	0.880	17.609	0.859	0.859	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.018	-0.021	17.363	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.042	0.024	19.239	0.058	0.058	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.828	-0.908	20.793	-0.735	-0.735	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.065	0.017	20.943	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.015	0.021	14.972	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.044	-0.019	13.904	0.129	0.129	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.009	0.011	13.334	-0.236	-0.236	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.045	-0.011	8.560	-0.143	-0.143	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.054	0.019	9.204	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.061	0.015	4.985	-0.222	-0.222	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.003	0.011	6.626	0.674	0.674	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.053	0.032	9.175	-0.140	-0.140	0.000	0.000	0.000	0.000
65	A	65	ARG	1	1.004	0.994	11.696	0.168	0.168	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.005	-0.004	11.732	-0.064	-0.064	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.061	0.023	11.689	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.038	-0.021	13.553	0.072	0.072	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.065	-0.029	16.411	0.043	0.043	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.019	-0.003	14.015	0.038	0.038	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	0.011	17.635	0.025	0.025	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.009	-0.002	19.272	0.027	0.027	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.052	-0.010	20.998	0.059	0.059	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.013	-0.010	19.808	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.037	-0.008	19.770	0.011	0.011	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.052	0.049	23.410	0.038	0.038	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.027	-0.022	25.804	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.056	-0.012	25.337	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.051	-0.037	27.062	0.016	0.016	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.874	-0.943	24.636	-0.193	-0.193	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.012	-0.001	18.463	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.001	-0.011	18.229	0.064	0.064	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.002	0.009	12.938	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.036	-0.060	13.218	0.125	0.125	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.008	0.002	7.927	-0.204	-0.204	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.024	-0.017	7.539	0.390	0.390	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.053	0.030	4.796	-1.190	-1.166	0.000	-0.011	-0.012	0.000
88	A	88	ALA	0	0.005	0.001	2.429	0.083	0.560	0.890	-0.433	-0.934	-0.001
89	A	89	ALA	0	0.009	0.000	4.547	1.372	1.531	0.000	-0.022	-0.137	0.000
90	A	90	PRO	0	0.043	0.016	7.650	-0.426	-0.426	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.039	0.036	10.093	-0.126	-0.126	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.067	-0.015	5.997	0.071	0.071	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.061	0.020	9.125	-0.194	-0.194	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.838	-0.920	7.987	-2.769	-2.769	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.019	-0.001	9.419	0.444	0.444	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.018	-0.005	11.657	0.337	0.337	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.020	0.008	11.689	0.226	0.226	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.027	-0.004	12.739	0.205	0.205	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.007	-0.008	14.980	0.173	0.173	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.059	0.045	16.412	0.127	0.127	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.931	0.948	17.964	0.401	0.401	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.067	-0.039	20.348	0.053	0.053	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.037	-0.025	15.247	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.016	0.007	18.328	0.055	0.055	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.022	-0.008	17.348	0.103	0.103	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.034	0.028	15.231	-0.115	-0.115	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.017	-0.013	14.253	-0.121	-0.121	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.840	-0.918	14.061	-1.004	-1.004	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.088	-0.027	8.983	-0.222	-0.222	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.798	-0.901	9.205	-1.989	-1.989	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.014	0.011	5.277	-1.173	-1.173	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.010	0.001	9.031	0.111	0.111	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.012	0.003	11.323	-0.141	-0.141	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.011	-0.008	12.543	0.261	0.261	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.018	0.004	15.636	0.017	0.017	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.035	-0.016	15.858	0.109	0.109	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.062	-0.032	11.308	-0.154	-0.154	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.065	0.050	13.335	0.179	0.179	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.044	-0.004	14.152	-0.099	-0.099	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.027	-0.012	14.281	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.018	0.006	8.228	0.549	0.549	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.049	-0.018	9.599	-0.295	-0.295	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.047	0.033	6.224	0.342	0.342	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.007	-0.015	10.815	0.287	0.287	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.005	0.011	13.302	-0.191	-0.191	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.011	0.015	11.931	0.176	0.176	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.930	0.961	17.046	0.058	0.058	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.008	0.003	19.099	0.045	0.045	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.023	0.005	21.806	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.005	-0.015	25.553	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.010	0.013	23.799	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.001	0.011	22.961	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.013	-0.017	16.466	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.942	-0.971	20.594	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.023	-0.002	21.639	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.008	-0.014	17.869	0.017	0.017	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.054	-0.014	12.086	-0.055	-0.055	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.021	-0.010	16.002	0.092	0.092	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.927	0.951	13.152	-0.616	-0.616	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.001	-0.010	14.212	0.097	0.097	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.924	0.945	15.543	0.049	0.049	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.899	-0.950	17.448	-0.230	-0.230	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.017	0.013	7.247	0.246	0.246	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.874	0.937	12.709	0.350	0.350	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.980	0.975	10.010	-0.480	-0.480	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.938	-0.982	10.298	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.012	0.013	12.200	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.027	0.005	7.014	-0.125	-0.125	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.886	0.947	6.457	-1.489	-1.489	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.011	-0.012	5.648	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.011	0.049	5.872	0.020	0.020	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.026	-0.029	4.257	-0.651	-0.541	0.000	-0.026	-0.084	0.000
153	A	153	ALA	0	0.000	-0.011	4.861	0.262	0.262	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.013	0.003	6.642	0.617	0.617	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.022	0.012	9.867	-0.273	-0.273	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.049	-0.006	11.245	-0.159	-0.159	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.907	-0.951	13.287	-0.848	-0.848	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.905	-0.959	14.788	-0.928	-0.928	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.018	-0.018	15.167	0.012	0.012	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.057	-0.033	16.030	0.090	0.090	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.960	0.992	18.896	0.569	0.569	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.054	-0.025	16.825	0.062	0.062	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.013	0.011	19.007	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.012	-0.016	20.012	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.016	0.014	20.765	0.013	0.013	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.011	0.004	24.881	0.017	0.017	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.865	-0.958	28.527	-0.339	-0.339	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.034	0.023	31.205	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.068	-0.020	24.869	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.048	0.004	28.073	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.024	0.016	23.946	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.047	-0.024	23.528	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.951	-0.978	27.747	-0.260	-0.260	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.904	-0.945	25.934	-0.391	-0.391	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.017	0.028	23.699	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.017	-0.035	19.509	0.011	0.011	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.001	-0.025	19.055	0.035	0.035	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.968	0.985	23.294	0.304	0.304	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.962	-0.982	24.406	-0.308	-0.308	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.064	-0.037	20.907	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.005	0.013	24.208	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.034	-0.007	25.176	0.031	0.031	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.059	-0.004	27.842	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.059	-0.032	31.382	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	CYS	0	-0.026	0.012	28.453	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.039	-0.006	29.448	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	PRO	0	0.006	0.025	31.790	0.010	0.010	0.000	0.000	0.000	0.000
188	A	188	NME	0	-0.032	-0.021	34.731	0.015	0.015	0.000	0.000	0.000	0.000

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