FMO DATABASE

FMODB ID: 1488Z

Calculation Name: 1WYZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WYZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A031

Base Structure: X-ray

Registration Date: 2023-06-19

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2612187.838778
FMO2-HF: Nuclear repulsion	2523530.736886
FMO2-HF: Total energy	-88657.101892
FMO2-MP2: Total energy	-88917.260712

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:2:GLU)

Summations of interaction energy for fragment #1(A:2: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.
-18.268	-15.043	8.872	-6.783	-5.314	-0.007

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.961 / q_NPA : -0.983

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	4	ALA	0	-0.038	-0.047	3.804	-5.341	-3.742	0.000	-0.666	-0.932	0.003
4	A	5	LEU	0	0.028	0.015	5.596	1.187	1.187	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.040	0.007	1.612	-7.906	-8.546	8.816	-5.194	-2.981	-0.011
6	A	7	LEU	0	-0.046	-0.031	8.139	-1.810	-1.810	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.007	-0.023	9.052	0.449	0.449	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.021	0.011	12.815	-1.273	-1.273	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.032	0.020	15.953	0.743	0.743	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.036	-0.032	18.553	0.012	0.012	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.021	-0.018	21.771	-0.243	-0.243	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.020	-0.009	24.905	-0.500	-0.500	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-1.004	-0.979	25.583	11.573	11.573	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.000	0.010	24.649	-0.204	-0.204	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.009	-0.004	23.844	0.411	0.411	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.065	0.017	16.984	0.200	0.200	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.909	-0.957	19.115	15.594	15.594	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.086	-0.046	20.140	-0.163	-0.163	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.052	-0.040	20.431	-0.272	-0.272	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.010	0.000	15.628	0.474	0.474	0.000	0.000	0.000	0.000
21	A	22	PRO	0	-0.009	0.004	13.480	-0.162	-0.162	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.061	0.017	13.607	0.698	0.698	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.004	0.009	5.358	0.255	0.255	0.000	0.000	0.000	0.000
24	A	25	ASN	0	0.035	-0.005	8.700	5.331	5.331	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.018	0.006	9.285	1.598	1.598	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.985	-0.989	6.936	36.019	36.019	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.030	0.023	4.251	2.510	2.984	0.000	-0.074	-0.400	0.000
28	A	29	ILE	0	-0.040	-0.020	5.149	0.627	0.644	-0.001	-0.001	-0.015	0.000
29	A	30	ARG	1	0.858	0.905	7.747	-28.250	-28.250	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.024	0.012	4.399	-1.709	-1.520	-0.001	-0.018	-0.170	0.000
31	A	32	ILE	0	-0.091	-0.034	5.443	-3.359	-3.359	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.967	0.982	7.189	-30.379	-30.379	0.000	0.000	0.000	0.000
33	A	34	HIS	0	0.022	0.020	10.278	-1.211	-1.211	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.047	0.009	10.470	1.504	1.504	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.025	0.003	13.559	-1.510	-1.510	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.008	-0.020	16.311	0.413	0.413	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.805	-0.903	18.709	13.692	13.692	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.809	-0.931	21.386	11.751	11.751	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.006	0.013	20.308	0.437	0.437	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.899	0.961	21.501	-11.166	-11.166	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.003	0.003	22.667	0.416	0.416	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.090	0.056	17.713	0.387	0.387	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.911	0.962	18.037	-14.004	-14.004	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.869	0.922	19.158	-12.022	-12.022	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.071	0.035	14.235	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.037	0.013	12.762	0.275	0.275	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.807	0.925	16.036	-16.470	-16.470	0.000	0.000	0.000	0.000
48	A	49	LYN	0	-0.004	0.012	18.788	-0.102	-0.102	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.025	0.008	12.694	0.121	0.121	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.808	-0.897	13.337	22.716	22.716	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.894	0.925	15.686	-15.586	-15.586	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.911	-0.958	15.062	15.985	15.985	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.044	-0.008	11.247	0.365	0.365	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.826	-0.920	14.721	15.323	15.323	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.077	-0.041	16.349	0.366	0.366	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.934	-0.958	18.048	13.759	13.759	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.017	0.005	14.247	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.080	-0.059	15.996	0.726	0.726	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.014	-0.005	14.966	-0.277	-0.277	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.030	-0.015	16.446	0.351	0.351	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.019	0.009	15.237	-0.800	-0.800	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.025	-0.024	19.391	0.340	0.340	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.001	0.016	19.878	-0.204	-0.204	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.030	0.006	22.604	-0.296	-0.296	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.982	0.982	24.730	-10.239	-10.239	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.025	-0.030	26.752	-0.381	-0.381	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.037	0.005	23.106	-0.202	-0.202	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.061	0.035	25.790	0.038	0.038	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.014	-0.047	23.296	0.522	0.522	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.917	-0.974	22.706	12.565	12.565	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.835	-0.932	23.186	12.156	12.156	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.029	-0.004	18.713	0.656	0.656	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.017	0.012	18.728	1.242	1.242	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.030	-0.029	18.327	0.661	0.661	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.029	-0.013	17.471	0.519	0.519	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.020	0.002	14.077	1.235	1.235	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.939	0.989	13.593	-13.127	-13.127	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.020	0.003	11.861	0.368	0.368	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.036	0.032	8.057	1.109	1.109	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.082	-0.041	10.142	1.005	1.005	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.033	-0.012	12.223	-0.526	-0.526	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.019	0.000	8.363	-0.273	-0.273	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.056	-0.024	6.569	3.684	3.684	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.006	-0.015	2.996	-4.451	-3.052	0.060	-0.819	-0.641	0.001
85	A	86	MET	0	-0.038	-0.003	5.726	-2.694	-2.694	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.023	0.018	8.684	2.137	2.137	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.046	-0.020	10.548	-1.995	-1.995	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.004	-0.006	13.656	0.755	0.755	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.003	-0.011	16.294	-0.392	-0.392	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.974	-0.981	19.873	13.267	13.267	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.873	-0.947	22.475	12.373	12.373	0.000	0.000	0.000	0.000
92	A	100	PRO	0	-0.027	-0.006	22.113	0.119	0.119	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.063	0.025	18.328	0.346	0.346	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.034	-0.025	17.505	0.778	0.778	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.907	-0.959	19.100	12.849	12.849	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.007	-0.005	15.089	0.078	0.078	0.000	0.000	0.000	0.000
97	A	105	VAL	0	0.007	0.010	13.712	0.647	0.647	0.000	0.000	0.000	0.000
98	A	106	ALA	0	-0.008	0.006	15.492	0.165	0.165	0.000	0.000	0.000	0.000
99	A	107	ILE	0	-0.046	0.024	18.062	-0.300	-0.300	0.000	0.000	0.000	0.000
100	A	108	ALA	0	0.039	0.005	12.705	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	109	GLN	0	0.002	-0.004	12.870	0.259	0.259	0.000	0.000	0.000	0.000
102	A	110	ARG	1	0.907	0.975	15.199	-12.631	-12.631	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.068	-0.031	15.611	0.111	0.111	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.917	0.963	12.419	-18.726	-18.726	0.000	0.000	0.000	0.000
105	A	113	LEU	0	0.020	0.011	10.529	1.087	1.087	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.930	0.971	4.337	-34.679	-34.580	-0.001	-0.005	-0.093	0.000
107	A	115	VAL	0	0.037	0.021	7.722	1.220	1.220	0.000	0.000	0.000	0.000
108	A	116	ILE	0	-0.051	-0.028	4.343	-0.840	-0.752	-0.001	-0.006	-0.082	0.000
109	A	117	PRO	0	0.002	0.013	7.609	1.121	1.121	0.000	0.000	0.000	0.000
110	A	118	LEU	0	0.024	0.016	7.498	0.667	0.667	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.011	-0.015	11.350	-1.617	-1.617	0.000	0.000	0.000	0.000
112	A	120	GLY	0	0.069	0.022	14.757	0.812	0.812	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.025	0.020	17.522	-0.603	-0.603	0.000	0.000	0.000	0.000
114	A	122	SER	0	0.080	0.031	21.078	-0.176	-0.176	0.000	0.000	0.000	0.000
115	A	123	SER	0	0.049	0.013	22.734	-0.255	-0.255	0.000	0.000	0.000	0.000
116	A	124	ILE	0	0.023	0.012	24.669	-0.490	-0.490	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.041	-0.002	21.409	-0.422	-0.422	0.000	0.000	0.000	0.000
118	A	126	LEU	0	0.017	0.014	24.239	-0.303	-0.303	0.000	0.000	0.000	0.000
119	A	127	SER	0	-0.003	-0.003	26.838	-0.509	-0.509	0.000	0.000	0.000	0.000
120	A	128	VAL	0	-0.027	-0.007	28.180	-0.366	-0.366	0.000	0.000	0.000	0.000
121	A	129	MET	0	-0.042	-0.023	25.510	-0.164	-0.164	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.035	0.028	29.776	-0.247	-0.247	0.000	0.000	0.000	0.000
123	A	131	SER	0	-0.055	-0.022	32.609	-0.379	-0.379	0.000	0.000	0.000	0.000
124	A	132	GLY	0	0.025	0.017	33.715	-0.322	-0.322	0.000	0.000	0.000	0.000
125	A	133	PHE	0	-0.065	-0.050	34.138	-0.328	-0.328	0.000	0.000	0.000	0.000
126	A	134	ASN	0	-0.018	-0.006	32.594	0.428	0.428	0.000	0.000	0.000	0.000
127	A	135	GLY	0	0.111	0.039	29.476	0.100	0.100	0.000	0.000	0.000	0.000
128	A	136	GLN	0	-0.069	-0.025	27.998	0.640	0.640	0.000	0.000	0.000	0.000
129	A	137	SER	0	0.023	0.006	29.645	0.060	0.060	0.000	0.000	0.000	0.000
130	A	138	PHE	0	-0.008	-0.016	24.903	-0.355	-0.355	0.000	0.000	0.000	0.000
131	A	139	ALA	0	0.022	0.021	29.337	0.232	0.232	0.000	0.000	0.000	0.000
132	A	140	PHE	0	0.032	0.025	27.088	-0.277	-0.277	0.000	0.000	0.000	0.000
133	A	141	HIS	0	-0.051	-0.049	29.594	0.024	0.024	0.000	0.000	0.000	0.000
134	A	142	GLY	0	0.039	0.026	30.432	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	143	TYR	0	0.022	0.025	30.999	-0.285	-0.285	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.027	-0.021	34.382	-0.089	-0.089	0.000	0.000	0.000	0.000
137	A	145	PRO	0	-0.012	-0.018	37.614	0.004	0.004	0.000	0.000	0.000	0.000
138	A	146	ILE	0	0.050	0.017	39.451	-0.123	-0.123	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.954	-0.960	42.184	6.616	6.616	0.000	0.000	0.000	0.000
140	A	148	PRO	0	0.061	0.000	45.538	0.055	0.055	0.000	0.000	0.000	0.000
141	A	149	GLY	0	0.035	0.038	47.698	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	150	GLU	-1	-0.850	-0.936	43.322	6.938	6.938	0.000	0.000	0.000	0.000
143	A	151	ARG	1	0.773	0.874	41.495	-7.316	-7.316	0.000	0.000	0.000	0.000
144	A	152	ALA	0	-0.003	0.006	43.577	0.091	0.091	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.950	0.983	45.003	-6.602	-6.602	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.885	0.970	35.830	-8.273	-8.273	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.012	0.009	40.632	0.098	0.098	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.948	0.982	42.293	-6.351	-6.351	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.014	-0.008	40.543	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	158	LEU	0	0.012	-0.003	36.583	0.079	0.079	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.718	-0.809	39.538	6.882	6.882	0.000	0.000	0.000	0.000
152	A	160	GLN	0	-0.048	-0.039	42.046	0.033	0.033	0.000	0.000	0.000	0.000
153	A	161	ARG	1	1.014	1.004	35.092	-8.340	-8.340	0.000	0.000	0.000	0.000
154	A	162	VAL	0	-0.042	0.017	38.506	0.092	0.092	0.000	0.000	0.000	0.000
155	A	163	TYR	0	-0.116	-0.086	39.573	0.036	0.036	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.041	-0.009	41.035	-0.065	-0.065	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.901	-0.955	35.541	8.301	8.301	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.080	-0.031	36.581	0.119	0.119	0.000	0.000	0.000	0.000
159	A	167	GLN	0	0.022	0.025	32.103	0.132	0.132	0.000	0.000	0.000	0.000
160	A	168	THR	0	-0.031	-0.011	32.444	-0.315	-0.315	0.000	0.000	0.000	0.000
161	A	169	GLN	0	-0.051	-0.037	33.182	0.243	0.243	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.005	-0.005	29.091	-0.135	-0.135	0.000	0.000	0.000	0.000
163	A	171	PHE	0	-0.007	-0.008	32.490	0.037	0.037	0.000	0.000	0.000	0.000
164	A	172	ILE	0	0.030	0.007	29.862	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.774	-0.916	33.501	7.975	7.975	0.000	0.000	0.000	0.000
166	A	174	THR	0	-0.041	0.005	35.473	0.203	0.203	0.000	0.000	0.000	0.000
167	A	175	PRO	0	0.051	0.005	35.038	-0.236	-0.236	0.000	0.000	0.000	0.000
168	A	176	TYR	0	0.032	0.003	37.679	-0.160	-0.160	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.901	0.958	40.176	-7.486	-7.486	0.000	0.000	0.000	0.000
170	A	178	ASN	0	-0.001	0.004	37.366	-0.100	-0.100	0.000	0.000	0.000	0.000
171	A	179	HIS	0	0.079	0.032	41.120	-0.171	-0.171	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.893	0.956	44.564	-6.779	-6.779	0.000	0.000	0.000	0.000
173	A	181	MET	0	-0.023	-0.006	39.665	-0.069	-0.069	0.000	0.000	0.000	0.000
174	A	182	ILE	0	0.025	0.025	42.399	-0.060	-0.060	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.869	-0.942	44.254	6.187	6.187	0.000	0.000	0.000	0.000
176	A	184	ASP	-1	-0.821	-0.914	44.796	6.747	6.747	0.000	0.000	0.000	0.000
177	A	185	ILE	0	-0.039	-0.007	40.950	-0.082	-0.082	0.000	0.000	0.000	0.000
178	A	186	LEU	0	-0.040	-0.032	44.889	-0.095	-0.095	0.000	0.000	0.000	0.000
179	A	187	GLN	0	-0.032	0.007	48.027	-0.198	-0.198	0.000	0.000	0.000	0.000
180	A	188	ASN	0	-0.077	-0.065	46.784	-0.200	-0.200	0.000	0.000	0.000	0.000
181	A	189	CYS	0	-0.078	-0.026	43.475	0.005	0.005	0.000	0.000	0.000	0.000
182	A	190	ARG	1	0.868	0.934	45.367	-6.791	-6.791	0.000	0.000	0.000	0.000
183	A	191	PRO	0	-0.005	-0.017	47.967	0.094	0.094	0.000	0.000	0.000	0.000
184	A	192	GLN	0	0.042	-0.006	48.468	0.158	0.158	0.000	0.000	0.000	0.000
185	A	193	THR	0	-0.062	-0.046	42.786	0.061	0.061	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.920	0.965	41.248	-7.456	-7.456	0.000	0.000	0.000	0.000
187	A	195	LEU	0	0.030	0.015	39.293	0.123	0.123	0.000	0.000	0.000	0.000
188	A	196	CYS	0	-0.058	0.005	36.060	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	197	ILE	0	0.005	0.007	37.144	0.121	0.121	0.000	0.000	0.000	0.000
190	A	198	ALA	0	0.066	0.022	32.882	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	199	ALA	0	-0.014	-0.034	33.833	0.170	0.170	0.000	0.000	0.000	0.000
192	A	200	ASN	0	0.028	0.020	32.198	0.158	0.158	0.000	0.000	0.000	0.000
193	A	201	ILE	0	0.029	0.021	27.982	0.076	0.076	0.000	0.000	0.000	0.000
194	A	202	THR	0	-0.046	-0.025	25.370	0.568	0.568	0.000	0.000	0.000	0.000
195	A	203	CYS	0	-0.004	-0.002	28.325	0.206	0.206	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.876	-0.938	30.319	9.951	9.951	0.000	0.000	0.000	0.000
197	A	205	GLY	0	-0.034	0.019	32.983	-0.307	-0.307	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.955	-1.013	31.346	9.970	9.970	0.000	0.000	0.000	0.000
199	A	207	PHE	0	-0.027	-0.004	34.715	-0.341	-0.341	0.000	0.000	0.000	0.000
200	A	208	ILE	0	0.023	0.005	31.984	0.118	0.118	0.000	0.000	0.000	0.000
201	A	209	GLN	0	0.005	0.021	36.328	-0.145	-0.145	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.013	-0.032	37.792	0.031	0.031	0.000	0.000	0.000	0.000
203	A	211	ARG	1	0.884	0.943	40.187	-7.179	-7.179	0.000	0.000	0.000	0.000
204	A	212	THR	0	0.009	0.031	43.587	0.096	0.096	0.000	0.000	0.000	0.000
205	A	213	VAL	0	0.077	0.043	45.126	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	214	LYS	1	0.915	0.942	47.021	-5.924	-5.924	0.000	0.000	0.000	0.000
207	A	215	ASP	-1	-0.910	-0.980	48.143	6.263	6.263	0.000	0.000	0.000	0.000
208	A	216	TRP	0	-0.047	-0.030	41.416	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.862	0.957	47.665	-6.185	-6.185	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.002	0.015	50.839	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	219	HIS	0	-0.016	-0.021	48.433	0.191	0.191	0.000	0.000	0.000	0.000
212	A	220	ILE	0	0.049	0.034	44.545	0.141	0.141	0.000	0.000	0.000	0.000
213	A	221	PRO	0	0.021	0.012	42.419	-0.057	-0.057	0.000	0.000	0.000	0.000
214	A	222	GLU	-1	-0.948	-1.037	40.621	7.823	7.823	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.149	0.047	43.335	-0.098	-0.098	0.000	0.000	0.000	0.000
216	A	224	SER	0	0.005	0.010	43.686	0.036	0.036	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.825	0.966	39.095	-8.213	-8.213	0.000	0.000	0.000	0.000
218	A	226	ILE	0	0.052	0.017	34.545	0.091	0.091	0.000	0.000	0.000	0.000
219	A	227	PRO	0	-0.055	-0.018	32.647	-0.181	-0.181	0.000	0.000	0.000	0.000
220	A	228	CYS	0	0.005	0.014	33.477	0.010	0.010	0.000	0.000	0.000	0.000
221	A	229	ILE	0	-0.040	-0.001	29.796	0.040	0.040	0.000	0.000	0.000	0.000
222	A	230	PHE	0	-0.008	-0.005	33.400	-0.199	-0.199	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.004	-0.004	31.708	0.150	0.150	0.000	0.000	0.000	0.000
224	A	232	LEU	0	0.002	0.009	35.722	-0.250	-0.250	0.000	0.000	0.000	0.000
225	A	233	TYR	0	0.030	0.006	37.003	0.128	0.128	0.000	0.000	0.000	0.000
226	A	234	LYS	1	0.966	1.001	39.124	-7.770	-7.770	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)