FMO DATABASE

FMODB ID: RYY88

Calculation Name: 3Q9S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q9S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RRR8

Base Structure: X-ray

Registration Date: 2023-09-27

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2427856.940079
FMO2-HF: Nuclear repulsion	2345500.730819
FMO2-HF: Total energy	-82356.209261
FMO2-MP2: Total energy	-82599.470668

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
91.584	97.185	1.411	-2.748	-4.263	0.002

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.976 / q_NPA : -1.000

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	A	5	ARG	1	0.951	0.961	3.797	-30.424	-28.613	-0.018	-0.826	-0.967	0.004
4	A	6	ILE	0	-0.007	-0.003	5.892	-3.409	-3.409	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.026	0.000	8.936	0.366	0.366	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.006	-0.008	12.188	-1.025	-1.025	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.032	-0.014	14.554	-0.398	-0.398	0.000	0.000	0.000	0.000
8	A	10	GLH	0	-0.040	-0.073	18.153	-0.674	-0.674	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.868	-0.935	20.295	12.266	12.266	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.869	-0.922	23.415	12.145	12.145	0.000	0.000	0.000	0.000
11	A	13	HIS	0	0.012	-0.030	21.292	1.007	1.007	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.923	-0.941	20.763	13.371	13.371	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.043	-0.023	19.752	0.685	0.685	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.018	-0.007	17.426	0.848	0.848	0.000	0.000	0.000	0.000
15	A	17	ASN	0	-0.002	-0.008	16.044	2.312	2.312	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.002	0.009	16.048	1.073	1.073	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.004	0.002	14.678	0.863	0.863	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.923	0.969	11.364	-21.387	-21.387	0.000	0.000	0.000	0.000
19	A	21	MET	0	-0.049	-0.014	11.338	2.071	2.071	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.814	-0.906	11.895	20.400	20.400	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.064	-0.042	9.289	0.956	0.956	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.021	-0.023	6.960	3.620	3.620	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.948	-0.961	7.281	29.655	29.655	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.112	-0.053	8.234	-0.344	-0.344	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.046	-0.025	4.356	0.201	0.379	-0.001	-0.017	-0.161	0.000
26	A	28	TYR	0	-0.068	-0.026	2.790	3.171	4.793	0.363	-0.805	-1.179	-0.010
27	A	29	VAL	0	0.027	0.015	2.301	-2.742	-0.739	1.068	-1.095	-1.975	0.008
28	A	30	VAL	0	0.005	-0.005	4.776	-5.541	-5.554	-0.001	-0.005	0.019	0.000
29	A	31	ASP	-1	-0.843	-0.913	8.453	21.724	21.724	0.000	0.000	0.000	0.000
30	A	32	HIS	0	-0.093	-0.058	11.392	-0.343	-0.343	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.033	-0.016	14.955	-0.320	-0.320	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.841	-0.914	18.137	13.261	13.261	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.050	0.022	21.366	-0.700	-0.700	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.080	0.028	21.991	0.466	0.466	0.000	0.000	0.000	0.000
35	A	37	MET	0	-0.048	-0.028	23.032	0.112	0.112	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.017	-0.007	20.382	0.039	0.039	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.054	0.023	18.573	0.643	0.643	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.057	-0.034	18.760	0.404	0.404	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.041	-0.025	20.392	0.064	0.064	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.921	0.962	14.822	-18.859	-18.859	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.023	-0.007	15.711	0.803	0.803	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.819	0.908	16.472	-12.483	-12.483	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.971	-0.975	17.192	14.168	14.168	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.889	-0.953	12.070	20.491	20.491	0.000	0.000	0.000	0.000
45	A	47	HIS	0	-0.101	-0.041	11.103	1.635	1.635	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.028	-0.005	9.753	1.935	1.935	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.812	-0.896	6.330	29.055	29.055	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.043	-0.037	9.666	-1.611	-1.611	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.023	0.004	11.728	0.639	0.639	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.002	0.002	13.395	-0.761	-0.761	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.000	-0.002	15.885	-0.074	-0.074	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.784	-0.842	19.428	12.531	12.531	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.051	-0.018	21.871	-0.255	-0.255	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.079	0.040	25.508	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.077	-0.029	27.212	-0.262	-0.262	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.024	0.016	30.030	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.776	-0.894	31.411	9.665	9.665	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.081	-0.018	32.203	0.091	0.091	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.820	-0.917	30.606	9.257	9.257	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.005	-0.001	27.820	0.311	0.311	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.015	-0.024	27.272	0.380	0.380	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.807	-0.898	28.469	10.105	10.105	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.027	-0.018	23.443	0.304	0.304	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.013	0.013	23.607	0.442	0.442	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.031	0.007	24.210	0.220	0.220	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.822	0.881	25.439	-10.060	-10.060	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.029	-0.006	18.990	0.147	0.147	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.807	0.918	19.152	-13.269	-13.269	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.867	0.938	22.996	-11.168	-11.168	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.089	-0.036	23.445	0.201	0.201	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.060	0.048	18.458	0.363	0.363	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.044	0.009	16.863	-0.364	-0.364	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.005	0.001	13.250	0.215	0.215	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.025	0.009	13.208	-1.155	-1.155	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.028	-0.013	15.491	0.570	0.570	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.012	-0.012	15.124	-0.612	-0.612	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.005	-0.005	18.429	0.204	0.204	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.015	-0.009	18.663	-0.308	-0.308	0.000	0.000	0.000	0.000
79	A	81	THR	0	0.019	-0.007	22.376	-0.425	-0.425	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.039	0.026	26.164	0.134	0.134	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.818	0.892	28.923	-9.786	-9.786	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.880	-0.936	30.441	10.048	10.048	0.000	0.000	0.000	0.000
83	A	85	THR	0	0.007	0.001	31.540	-0.198	-0.198	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.025	0.008	31.994	0.309	0.309	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.888	-0.970	32.840	8.306	8.306	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.797	-0.889	29.116	10.042	10.042	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.919	0.965	27.912	-9.763	-9.763	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.000	-0.010	28.530	0.214	0.214	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.854	0.934	29.470	-9.748	-9.748	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.003	-0.004	25.459	0.107	0.107	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.017	0.006	24.099	0.223	0.223	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.029	-0.012	26.541	0.029	0.029	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.078	-0.032	27.810	-0.122	-0.122	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.005	0.006	25.002	0.121	0.121	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.013	0.019	21.837	0.553	0.553	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.802	-0.902	18.554	13.905	13.905	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.802	-0.897	19.098	13.344	13.344	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.034	-0.028	21.023	0.120	0.120	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.016	-0.014	19.071	0.125	0.125	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.025	-0.011	22.374	-0.067	-0.067	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.848	0.943	23.170	-11.893	-11.893	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.011	-0.039	25.719	-0.406	-0.406	0.000	0.000	0.000	0.000
103	A	105	PHE	0	0.037	-0.001	18.920	-0.196	-0.196	0.000	0.000	0.000	0.000
104	A	106	HIS	0	-0.005	-0.001	20.051	0.267	0.267	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.067	0.018	16.944	0.126	0.126	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.836	-0.934	16.605	17.423	17.423	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.934	-0.953	17.620	12.925	12.925	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.018	-0.009	14.884	-0.030	-0.030	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.041	0.019	11.187	0.674	0.674	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.035	-0.006	13.243	0.632	0.632	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.833	0.895	15.448	-14.306	-14.306	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.057	0.027	10.193	-0.189	-0.189	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.969	0.982	10.492	-20.307	-20.307	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.093	-0.037	11.998	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.049	-0.036	13.173	-0.283	-0.283	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.002	0.020	7.340	-0.117	-0.117	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.876	0.969	9.388	-14.393	-14.393	0.000	0.000	0.000	0.000
118	A	120	GLN	0	0.019	-0.007	9.384	-1.651	-1.651	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.955	1.001	11.912	-16.835	-16.835	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.026	-0.028	14.965	-0.454	-0.454	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.043	-0.017	18.388	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.891	-0.933	19.908	13.612	13.612	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.020	-0.037	21.948	0.109	0.109	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.024	-0.002	23.106	-0.417	-0.417	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.003	-0.020	26.048	0.051	0.051	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.031	-0.009	29.115	-0.257	-0.257	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.010	0.017	32.423	-0.090	-0.090	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.900	-0.959	32.162	8.646	8.646	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.007	0.010	28.227	0.177	0.177	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.032	-0.023	25.716	0.140	0.140	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.009	-0.016	23.125	0.188	0.188	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.806	-0.904	18.569	14.117	14.117	0.000	0.000	0.000	0.000
133	A	135	PRO	0	-0.071	-0.042	18.626	0.502	0.502	0.000	0.000	0.000	0.000
134	A	136	GLN	0	0.040	-0.006	13.408	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.910	0.965	13.654	-14.025	-14.025	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.875	0.983	14.906	-15.007	-15.007	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.029	0.025	17.234	-0.155	-0.155	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.001	-0.004	19.544	-0.220	-0.220	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.037	-0.004	23.329	-0.108	-0.108	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.011	-0.025	26.212	-0.105	-0.105	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.908	0.979	29.933	-8.082	-8.082	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.066	-0.026	30.077	-0.134	-0.134	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.941	-0.961	28.746	9.706	9.706	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.968	-0.987	21.319	12.650	12.650	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.019	-0.015	24.530	-0.214	-0.214	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.951	0.973	22.320	-10.737	-10.737	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.035	-0.010	22.475	-0.406	-0.406	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.046	0.021	21.272	0.626	0.626	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.005	-0.027	17.627	-0.311	-0.311	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.934	0.963	19.861	-13.472	-13.472	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.822	-0.892	23.057	10.563	10.563	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.009	0.002	20.501	-0.248	-0.248	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.862	-0.944	20.447	13.215	13.215	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.019	-0.010	23.334	-0.383	-0.383	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.000	0.006	26.332	-0.346	-0.346	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.030	0.000	24.176	-0.253	-0.253	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.069	-0.022	26.255	-0.189	-0.189	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.034	-0.028	28.121	-0.305	-0.305	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.004	0.002	28.289	-0.258	-0.258	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.925	0.969	22.676	-11.588	-11.588	0.000	0.000	0.000	0.000
161	A	163	GLN	0	-0.032	-0.015	30.192	-0.401	-0.401	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.064	0.042	33.588	-0.142	-0.142	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.028	-0.010	35.683	-0.135	-0.135	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.841	0.937	34.047	-8.592	-8.592	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.001	0.003	36.762	0.101	0.101	0.000	0.000	0.000	0.000
166	A	168	TYR	0	0.002	0.001	31.631	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.016	-0.011	35.859	-0.065	-0.065	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.928	0.938	34.924	-7.544	-7.544	0.000	0.000	0.000	0.000
169	A	171	GLN	0	-0.012	-0.010	33.627	0.218	0.218	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.798	-0.898	32.822	8.379	8.379	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.000	0.003	29.544	0.301	0.301	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.005	-0.008	28.858	0.366	0.366	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.001	-0.003	28.275	0.174	0.174	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.948	-0.978	25.476	11.230	11.230	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.033	-0.012	24.076	0.451	0.451	0.000	0.000	0.000	0.000
176	A	178	TRP	0	-0.006	-0.023	23.306	0.411	0.411	0.000	0.000	0.000	0.000
177	A	179	GLN	0	-0.020	-0.002	20.402	0.547	0.547	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.017	0.011	24.883	0.187	0.187	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.804	0.906	22.407	-12.732	-12.732	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.005	0.021	26.125	-0.090	-0.090	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.018	0.000	28.812	-0.214	-0.214	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.879	-0.949	32.283	8.320	8.320	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.012	-0.008	34.962	-0.101	-0.101	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.004	0.012	33.129	-0.113	-0.113	0.000	0.000	0.000	0.000
185	A	187	ASN	0	0.049	0.006	35.495	-0.120	-0.120	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.013	0.019	28.779	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.045	0.030	30.813	0.155	0.155	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.838	-0.916	32.093	8.090	8.090	0.000	0.000	0.000	0.000
189	A	191	VAL	0	0.009	0.000	31.165	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	192	HIS	0	-0.027	-0.018	26.653	0.337	0.337	0.000	0.000	0.000	0.000
191	A	193	MET	0	0.008	0.004	30.496	0.107	0.107	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.084	-0.051	33.007	-0.149	-0.149	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.013	0.003	29.918	-0.179	-0.179	0.000	0.000	0.000	0.000
194	A	196	LEU	0	0.007	0.013	27.895	0.029	0.029	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.924	0.953	31.118	-8.077	-8.077	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.012	0.000	33.396	-0.131	-0.131	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.826	0.909	25.895	-10.822	-10.822	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.022	0.002	28.966	0.089	0.089	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.916	0.954	32.867	-7.521	-7.521	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.808	-0.872	36.587	7.889	7.889	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.038	-0.028	38.781	-0.126	-0.126	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.883	-0.929	41.553	6.380	6.380	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.045	-0.020	44.826	0.011	0.011	0.000	0.000	0.000	0.000
204	A	206	TYR	0	-0.051	-0.047	40.371	0.081	0.081	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.015	-0.002	45.701	-0.171	-0.171	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.042	-0.031	45.748	0.130	0.130	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.017	-0.029	45.569	0.096	0.096	0.000	0.000	0.000	0.000
208	A	210	ARG	1	0.932	0.977	39.485	-7.149	-7.149	0.000	0.000	0.000	0.000
209	A	211	THR	0	0.076	0.046	42.541	0.041	0.041	0.000	0.000	0.000	0.000
210	A	212	VAL	0	-0.007	0.020	36.945	0.112	0.112	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)