FMO DATABASE

FMODB ID: L7L39

Calculation Name: 1VI5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VI5

Chain ID: A

ChEMBL ID:

UniProt ID: O29132

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2280394.636563
FMO2-HF: Nuclear repulsion	2203536.132383
FMO2-HF: Total energy	-76858.504181
FMO2-MP2: Total energy	-77086.048549

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:5:GLU)

Summations of interaction energy for fragment #1(A:5: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.
-30.606	-28.749	-0.022	-0.735	-1.1	0.003

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.997 / q_NPA : -1.008

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	7	GLU	-1	-0.911	-0.949	3.817	27.606	29.290	-0.020	-0.723	-0.941	0.003
4	A	8	TYR	0	-0.026	-0.005	5.257	-2.713	-2.619	-0.001	-0.004	-0.089	0.000
5	A	9	LEU	0	-0.051	-0.027	9.498	-1.029	-1.029	0.000	0.000	0.000	0.000
6	A	10	VAL	0	0.002	0.000	12.707	-1.366	-1.366	0.000	0.000	0.000	0.000
7	A	11	PRO	0	0.046	0.024	11.104	1.869	1.869	0.000	0.000	0.000	0.000
8	A	12	PRO	0	0.023	-0.001	8.066	-1.404	-1.404	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.858	-0.931	11.233	18.333	18.333	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.863	-0.922	14.332	15.314	15.314	0.000	0.000	0.000	0.000
11	A	15	TYR	0	-0.064	-0.075	12.205	-1.552	-1.552	0.000	0.000	0.000	0.000
12	A	16	LEU	0	-0.033	-0.025	12.867	-0.988	-0.988	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.032	-0.018	16.537	-0.874	-0.874	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.029	-0.014	18.956	-0.811	-0.811	0.000	0.000	0.000	0.000
15	A	19	GLY	0	-0.030	-0.012	19.566	-0.593	-0.593	0.000	0.000	0.000	0.000
16	A	20	VAL	0	-0.032	-0.017	16.354	-0.349	-0.349	0.000	0.000	0.000	0.000
17	A	21	HIS	0	0.049	0.023	15.833	0.055	0.055	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.070	-0.021	17.756	-0.125	-0.125	0.000	0.000	0.000	0.000
19	A	23	GLY	0	0.081	0.058	21.183	-0.273	-0.273	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.008	-0.029	23.077	-0.571	-0.571	0.000	0.000	0.000	0.000
21	A	25	GLN	0	0.015	-0.016	25.884	0.183	0.183	0.000	0.000	0.000	0.000
22	A	26	ILE	0	0.006	0.014	28.292	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	27	LYS	1	0.926	0.989	21.709	-13.004	-13.004	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.011	0.000	25.952	-0.158	-0.158	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.011	-0.008	25.294	0.434	0.434	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.818	-0.898	24.632	12.033	12.033	0.000	0.000	0.000	0.000
27	A	31	MET	0	0.002	0.013	20.879	0.846	0.846	0.000	0.000	0.000	0.000
28	A	32	LYS	1	0.932	0.973	20.560	-13.419	-13.419	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.887	0.942	17.779	-15.212	-15.212	0.000	0.000	0.000	0.000
30	A	34	PHE	0	0.015	-0.003	16.131	1.230	1.230	0.000	0.000	0.000	0.000
31	A	35	ILE	0	-0.052	-0.015	16.515	0.117	0.117	0.000	0.000	0.000	0.000
32	A	36	PHE	0	-0.001	0.017	11.159	-0.101	-0.101	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.933	0.972	15.339	-14.252	-14.252	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.012	0.002	18.165	-0.141	-0.141	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.873	0.921	20.340	-12.193	-12.193	0.000	0.000	0.000	0.000
36	A	40	GLN	0	0.028	0.008	22.436	-0.635	-0.635	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.820	-0.892	25.048	11.426	11.426	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.041	0.015	26.114	-0.298	-0.298	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.066	-0.007	24.165	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.007	-0.020	21.538	0.715	0.715	0.000	0.000	0.000	0.000
41	A	45	VAL	0	-0.013	-0.002	15.963	-0.103	-0.103	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.014	-0.009	17.034	0.589	0.589	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.825	-0.923	10.651	26.689	26.689	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.063	0.025	10.757	-0.109	-0.109	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.850	0.941	4.668	-45.975	-45.896	-0.001	-0.008	-0.070	0.000
46	A	50	LYS	1	0.849	0.914	9.431	-26.675	-26.675	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.014	0.004	12.602	-0.552	-0.552	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.688	-0.793	10.842	24.929	24.929	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.827	-0.906	9.242	31.101	31.101	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.877	0.922	13.031	-18.531	-18.531	0.000	0.000	0.000	0.000
51	A	55	ILE	0	0.019	0.023	16.170	-1.102	-1.102	0.000	0.000	0.000	0.000
52	A	56	ARG	1	0.863	0.908	10.193	-28.197	-28.197	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.045	-0.024	15.479	-0.778	-0.778	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.016	0.002	17.968	-0.879	-0.879	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.023	0.025	19.781	-0.770	-0.770	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.972	0.981	19.628	-15.570	-15.570	0.000	0.000	0.000	0.000
57	A	61	PHE	0	-0.041	-0.015	21.501	-0.544	-0.544	0.000	0.000	0.000	0.000
58	A	62	LEU	0	0.041	-0.001	23.671	-0.549	-0.549	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.075	-0.036	24.398	-0.411	-0.411	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.893	0.942	24.835	-12.430	-12.430	0.000	0.000	0.000	0.000
61	A	65	TYR	0	0.007	0.025	27.982	-0.130	-0.130	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.831	-0.898	31.048	8.656	8.656	0.000	0.000	0.000	0.000
63	A	67	PRO	0	0.002	-0.019	33.068	-0.069	-0.069	0.000	0.000	0.000	0.000
64	A	68	SER	0	0.038	0.021	34.190	0.165	0.165	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.807	0.901	34.936	-8.603	-8.603	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.026	-0.003	29.632	0.191	0.191	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.009	0.013	33.245	-0.201	-0.201	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.037	-0.012	29.140	0.230	0.230	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.026	-0.019	32.307	-0.368	-0.368	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.004	-0.012	32.089	0.341	0.341	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.023	0.033	33.920	-0.230	-0.230	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.789	0.887	29.887	-10.357	-10.357	0.000	0.000	0.000	0.000
73	A	77	GLN	0	0.082	0.038	33.873	0.024	0.024	0.000	0.000	0.000	0.000
74	A	78	TYR	0	-0.051	-0.038	30.662	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	79	ALA	0	0.016	0.004	30.368	0.276	0.276	0.000	0.000	0.000	0.000
76	A	80	HIS	0	-0.013	-0.004	31.351	0.042	0.042	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.826	0.937	32.013	-9.275	-9.275	0.000	0.000	0.000	0.000
78	A	82	PRO	0	0.021	0.010	27.823	0.032	0.032	0.000	0.000	0.000	0.000
79	A	83	VAL	0	0.030	0.019	29.846	0.175	0.175	0.000	0.000	0.000	0.000
80	A	84	GLN	0	0.000	0.011	31.391	0.178	0.178	0.000	0.000	0.000	0.000
81	A	85	MET	0	-0.006	-0.008	30.330	-0.118	-0.118	0.000	0.000	0.000	0.000
82	A	86	PHE	0	0.011	-0.005	25.554	0.214	0.214	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.005	-0.008	29.542	0.074	0.074	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.869	0.966	32.898	-9.118	-9.118	0.000	0.000	0.000	0.000
85	A	89	VAL	0	-0.035	-0.011	27.655	-0.092	-0.092	0.000	0.000	0.000	0.000
86	A	90	VAL	0	-0.012	-0.004	27.786	0.043	0.043	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.048	0.014	30.664	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.053	-0.013	32.089	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.764	-0.863	34.093	8.047	8.047	0.000	0.000	0.000	0.000
90	A	94	TYR	0	-0.068	-0.058	34.809	0.284	0.284	0.000	0.000	0.000	0.000
91	A	95	ILE	0	0.028	0.019	36.413	-0.270	-0.270	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.027	-0.008	35.022	0.214	0.214	0.000	0.000	0.000	0.000
93	A	97	GLY	0	0.005	0.008	37.663	-0.244	-0.244	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.922	0.945	39.331	-6.874	-6.874	0.000	0.000	0.000	0.000
95	A	99	PHE	0	0.061	0.029	38.419	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.024	-0.004	41.358	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	101	PRO	0	-0.045	-0.018	44.254	0.062	0.062	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.033	0.009	44.500	-0.192	-0.192	0.000	0.000	0.000	0.000
99	A	103	THR	0	-0.051	-0.055	41.560	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.016	-0.013	38.128	0.066	0.066	0.000	0.000	0.000	0.000
101	A	105	THR	0	-0.032	-0.023	42.487	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	106	ASN	0	-0.022	-0.008	45.058	-0.203	-0.203	0.000	0.000	0.000	0.000
103	A	107	PRO	0	0.049	0.016	48.291	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	108	MET	0	-0.057	-0.024	49.487	-0.118	-0.118	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.081	-0.010	46.811	-0.118	-0.118	0.000	0.000	0.000	0.000
106	A	110	SER	0	-0.040	-0.049	49.992	0.022	0.022	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.850	-0.926	45.147	6.742	6.742	0.000	0.000	0.000	0.000
108	A	112	TYR	0	-0.082	-0.046	44.736	0.216	0.216	0.000	0.000	0.000	0.000
109	A	113	ARG	1	0.797	0.878	40.317	-7.757	-7.757	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.866	-0.913	41.023	7.364	7.364	0.000	0.000	0.000	0.000
111	A	115	PRO	0	-0.048	-0.003	35.678	0.072	0.072	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.832	-0.929	34.237	9.022	9.022	0.000	0.000	0.000	0.000
113	A	117	VAL	0	-0.051	-0.030	28.881	0.297	0.297	0.000	0.000	0.000	0.000
114	A	118	VAL	0	0.034	0.032	32.062	-0.139	-0.139	0.000	0.000	0.000	0.000
115	A	119	PHE	0	-0.047	-0.029	24.991	0.492	0.492	0.000	0.000	0.000	0.000
116	A	120	VAL	0	0.013	0.014	29.824	-0.219	-0.219	0.000	0.000	0.000	0.000
117	A	121	ASN	0	-0.011	-0.016	28.266	0.302	0.302	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.749	-0.877	28.049	10.657	10.657	0.000	0.000	0.000	0.000
119	A	123	PRO	0	0.049	0.032	28.236	-0.366	-0.366	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.058	-0.018	31.186	-0.296	-0.296	0.000	0.000	0.000	0.000
121	A	125	ILE	0	-0.049	-0.040	33.125	-0.324	-0.324	0.000	0.000	0.000	0.000
122	A	126	ASP	-1	-0.757	-0.885	32.512	9.229	9.229	0.000	0.000	0.000	0.000
123	A	127	LYS	1	1.010	0.998	35.116	-8.115	-8.115	0.000	0.000	0.000	0.000
124	A	128	GLN	0	-0.074	-0.030	36.307	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.031	0.015	35.787	-0.084	-0.084	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.000	-0.001	32.495	0.044	0.044	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.015	-0.016	35.207	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.721	-0.839	38.383	7.485	7.485	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.009	0.013	34.909	-0.077	-0.077	0.000	0.000	0.000	0.000
130	A	134	THR	0	0.016	0.006	35.221	0.060	0.060	0.000	0.000	0.000	0.000
131	A	135	ALA	0	-0.081	-0.037	36.776	-0.072	-0.072	0.000	0.000	0.000	0.000
132	A	136	VAL	0	-0.022	-0.011	39.235	-0.146	-0.146	0.000	0.000	0.000	0.000
133	A	137	GLY	0	-0.019	0.006	36.503	-0.032	-0.032	0.000	0.000	0.000	0.000
134	A	138	ILE	0	-0.073	-0.024	33.896	0.227	0.227	0.000	0.000	0.000	0.000
135	A	139	PRO	0	-0.010	-0.004	29.164	0.127	0.127	0.000	0.000	0.000	0.000
136	A	140	VAL	0	0.020	0.000	29.715	-0.091	-0.091	0.000	0.000	0.000	0.000
137	A	141	VAL	0	-0.035	-0.027	24.520	0.535	0.535	0.000	0.000	0.000	0.000
138	A	142	ALA	0	0.037	0.005	25.653	-0.433	-0.433	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.027	0.013	22.731	0.654	0.654	0.000	0.000	0.000	0.000
140	A	144	CYS	0	-0.089	-0.047	23.027	-0.652	-0.652	0.000	0.000	0.000	0.000
141	A	145	ASP	-1	-0.673	-0.827	22.435	13.016	13.016	0.000	0.000	0.000	0.000
142	A	146	SER	0	-0.039	-0.054	22.787	-0.127	-0.127	0.000	0.000	0.000	0.000
143	A	147	ASN	0	0.016	0.001	23.996	0.051	0.051	0.000	0.000	0.000	0.000
144	A	148	ASN	0	-0.021	-0.016	26.385	-0.194	-0.194	0.000	0.000	0.000	0.000
145	A	149	SER	0	0.013	0.018	26.719	0.373	0.373	0.000	0.000	0.000	0.000
146	A	150	SER	0	-0.089	-0.079	25.414	0.169	0.169	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.007	-0.017	27.550	0.058	0.058	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.876	-0.922	30.653	9.514	9.514	0.000	0.000	0.000	0.000
149	A	153	VAL	0	-0.064	-0.027	25.987	0.026	0.026	0.000	0.000	0.000	0.000
150	A	154	ASP	-1	-0.800	-0.877	26.917	11.183	11.183	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.076	-0.040	20.274	0.764	0.764	0.000	0.000	0.000	0.000
152	A	156	VAL	0	-0.013	-0.014	21.086	-0.147	-0.147	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.017	0.014	19.214	1.072	1.072	0.000	0.000	0.000	0.000
154	A	158	PRO	0	-0.045	-0.017	16.739	-0.641	-0.641	0.000	0.000	0.000	0.000
155	A	159	THR	0	0.053	-0.005	17.988	1.084	1.084	0.000	0.000	0.000	0.000
156	A	160	ASN	0	0.029	0.047	20.102	-1.075	-1.075	0.000	0.000	0.000	0.000
157	A	161	ASN	0	-0.013	-0.015	22.729	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	162	LYS	1	0.787	0.854	25.658	-11.582	-11.582	0.000	0.000	0.000	0.000
159	A	163	GLY	0	-0.011	-0.005	25.922	-0.374	-0.374	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.860	0.921	26.624	-9.726	-9.726	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.848	0.897	22.506	-12.042	-12.042	0.000	0.000	0.000	0.000
162	A	166	ALA	0	-0.008	0.010	22.060	0.386	0.386	0.000	0.000	0.000	0.000
163	A	167	LEU	0	0.023	0.006	22.623	0.364	0.364	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.001	0.012	24.708	0.199	0.199	0.000	0.000	0.000	0.000
165	A	169	ILE	0	0.034	0.012	18.137	0.070	0.070	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.019	0.013	19.378	0.558	0.558	0.000	0.000	0.000	0.000
167	A	171	TYR	0	0.019	-0.006	21.358	0.144	0.144	0.000	0.000	0.000	0.000
168	A	172	TRP	0	-0.024	-0.017	19.058	0.298	0.298	0.000	0.000	0.000	0.000
169	A	173	LEU	0	0.000	0.001	16.690	0.061	0.061	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.041	-0.011	20.465	0.252	0.252	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.016	0.004	22.178	-0.053	-0.053	0.000	0.000	0.000	0.000
172	A	176	ARG	1	0.803	0.910	15.879	-16.873	-16.873	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.770	-0.888	17.739	17.652	17.652	0.000	0.000	0.000	0.000
174	A	178	ILE	0	-0.008	0.008	20.986	0.038	0.038	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.008	0.003	24.279	-0.284	-0.284	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.889	0.925	16.274	-18.122	-18.122	0.000	0.000	0.000	0.000
177	A	181	ILE	0	-0.092	-0.038	20.503	0.063	0.063	0.000	0.000	0.000	0.000
178	A	182	ARG	1	0.810	0.894	23.689	-11.040	-11.040	0.000	0.000	0.000	0.000
179	A	183	GLY	0	-0.005	0.021	25.879	-0.356	-0.356	0.000	0.000	0.000	0.000
180	A	184	GLN	0	-0.088	-0.046	27.098	-0.370	-0.370	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.911	-0.959	27.216	10.699	10.699	0.000	0.000	0.000	0.000
182	A	186	PHE	0	-0.031	-0.028	24.135	-0.143	-0.143	0.000	0.000	0.000	0.000
183	A	187	THR	0	0.012	0.000	26.168	0.268	0.268	0.000	0.000	0.000	0.000
184	A	188	TYR	0	0.000	0.025	27.308	-0.365	-0.365	0.000	0.000	0.000	0.000
185	A	189	SER	0	0.003	-0.012	25.039	0.550	0.550	0.000	0.000	0.000	0.000
186	A	190	ILE	0	0.023	-0.004	20.264	-0.128	-0.128	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.773	-0.881	24.817	11.470	11.470	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.831	-0.878	28.049	9.771	9.771	0.000	0.000	0.000	0.000
189	A	193	PHE	0	-0.007	-0.016	26.758	-0.254	-0.254	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.831	-0.909	27.128	10.792	10.792	0.000	0.000	0.000	0.000
191	A	195	ALA	0	-0.018	-0.006	29.519	-0.325	-0.325	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.821	-0.895	32.709	8.557	8.557	0.000	0.000	0.000	0.000
193	A	197	LEU	0	-0.010	-0.009	33.165	-0.054	-0.054	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.925	-0.955	36.908	6.964	6.964	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.016	0.004	40.183	0.012	0.012	0.000	0.000	0.000	0.000
196	A	200	GLY	0	-0.045	-0.017	36.947	0.050	0.050	0.000	0.000	0.000	0.000
197	A	201	SER	0	-0.021	-0.010	34.412	-0.180	-0.180	0.000	0.000	0.000	0.000
198	A	202	HIS	1	0.892	0.930	36.468	-7.884	-7.884	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)