FMO DATABASE

FMODB ID: MN16Z

Calculation Name: 1V8E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V8E

Chain ID: A

ChEMBL ID:

UniProt ID: Q53W25

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2514977.270082
FMO2-HF: Nuclear repulsion	2434322.529742
FMO2-HF: Total energy	-80654.74034
FMO2-MP2: Total energy	-80896.46563

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:8:PRO)

Summations of interaction energy for fragment #1(A:8:PRO)

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.
-7.306	-1.948	9.108	-4.594	-9.871	-0.036

Interaction energy analysis for fragmet #1(A:8:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.019

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	10	ARG	1	0.775	0.862	3.882	1.408	2.813	-0.005	-0.544	-0.856	0.002
4	A	11	LEU	0	-0.040	-0.022	5.824	0.684	0.684	0.000	0.000	0.000	0.000
5	A	12	GLY	0	0.079	0.024	8.646	0.061	0.061	0.000	0.000	0.000	0.000
6	A	13	HIS	0	-0.064	-0.062	12.131	0.086	0.086	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.849	0.928	13.939	0.314	0.314	0.000	0.000	0.000	0.000
8	A	15	GLY	0	0.004	0.019	15.749	0.051	0.051	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.006	-0.012	15.042	-0.082	-0.082	0.000	0.000	0.000	0.000
10	A	17	PRO	0	0.038	0.025	16.609	0.040	0.040	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.046	-0.013	18.195	0.030	0.030	0.000	0.000	0.000	0.000
12	A	19	LYS	1	0.843	0.923	18.283	0.314	0.314	0.000	0.000	0.000	0.000
13	A	20	ALA	0	0.043	0.032	21.857	0.020	0.020	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.875	0.934	22.723	0.131	0.131	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.766	-0.877	21.045	-0.236	-0.236	0.000	0.000	0.000	0.000
16	A	23	ASN	0	-0.050	-0.056	20.269	0.010	0.010	0.000	0.000	0.000	0.000
17	A	24	THR	0	0.024	0.015	21.760	0.019	0.019	0.000	0.000	0.000	0.000
18	A	25	LEU	0	0.024	-0.006	22.160	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.944	-0.961	22.672	-0.175	-0.175	0.000	0.000	0.000	0.000
20	A	27	SER	0	0.020	-0.002	19.531	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	28	PHE	0	-0.007	-0.019	17.413	-0.037	-0.037	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.835	0.905	17.773	0.126	0.126	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.007	0.003	18.452	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	31	ALA	0	-0.022	0.000	14.177	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	32	LEU	0	-0.002	0.005	13.299	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	33	GLU	-1	-0.830	-0.909	14.771	-0.179	-0.179	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.065	-0.021	14.848	0.026	0.026	0.000	0.000	0.000	0.000
28	A	35	GLY	0	-0.005	0.000	12.442	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	36	LEU	0	-0.065	-0.029	9.239	-0.109	-0.109	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.772	-0.849	5.438	-2.110	-2.110	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.033	-0.006	8.748	0.256	0.256	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.053	-0.011	11.137	-0.111	-0.111	0.000	0.000	0.000	0.000
33	A	40	GLH	0	-0.051	-0.040	12.590	0.024	0.024	0.000	0.000	0.000	0.000
34	A	41	LEU	0	-0.010	-0.013	14.113	0.013	0.013	0.000	0.000	0.000	0.000
35	A	42	ASP	-1	-0.732	-0.828	17.949	-0.259	-0.259	0.000	0.000	0.000	0.000
36	A	43	VAL	0	-0.029	-0.032	20.567	0.016	0.016	0.000	0.000	0.000	0.000
37	A	44	TRP	0	0.010	0.007	23.681	0.008	0.008	0.000	0.000	0.000	0.000
38	A	45	PRO	0	-0.072	-0.028	27.132	0.003	0.003	0.000	0.000	0.000	0.000
39	A	46	THR	0	-0.006	-0.045	30.083	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.743	0.857	33.135	0.056	0.056	0.000	0.000	0.000	0.000
41	A	48	ASP	-1	-0.833	-0.879	35.593	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	49	GLY	0	-0.081	-0.044	33.143	0.004	0.004	0.000	0.000	0.000	0.000
43	A	50	VAL	0	-0.050	-0.016	30.091	0.001	0.001	0.000	0.000	0.000	0.000
44	A	51	PHE	0	0.024	0.001	25.529	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.022	0.014	26.717	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.053	-0.026	21.952	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.790	0.836	24.192	0.121	0.121	0.000	0.000	0.000	0.000
48	A	55	HIS	0	0.040	0.016	21.970	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	56	ASP	-1	-0.878	-0.935	23.498	-0.125	-0.125	0.000	0.000	0.000	0.000
50	A	57	PRO	0	0.008	0.023	27.070	0.003	0.003	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.881	-0.950	29.549	-0.083	-0.083	0.000	0.000	0.000	0.000
52	A	59	THR	0	-0.019	-0.025	32.091	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	60	PRO	0	-0.029	-0.026	34.543	0.004	0.004	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.026	-0.003	37.482	0.005	0.005	0.000	0.000	0.000	0.000
55	A	62	GLY	0	0.002	0.016	37.718	0.005	0.005	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.040	0.035	34.113	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	64	VAL	0	0.012	-0.012	29.980	0.005	0.005	0.000	0.000	0.000	0.000
58	A	65	PHE	0	-0.027	-0.010	33.014	0.005	0.005	0.000	0.000	0.000	0.000
59	A	66	GLN	0	-0.046	-0.023	34.419	0.005	0.005	0.000	0.000	0.000	0.000
60	A	67	VAL	0	0.001	0.008	36.343	0.004	0.004	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.794	-0.868	36.116	-0.052	-0.052	0.000	0.000	0.000	0.000
62	A	69	TYR	0	0.017	-0.034	30.221	0.000	0.000	0.000	0.000	0.000	0.000
63	A	70	ALA	0	-0.031	-0.014	34.773	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.822	-0.912	37.807	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	72	LEU	0	0.009	-0.011	32.615	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.801	0.907	30.533	0.095	0.095	0.000	0.000	0.000	0.000
67	A	74	ALA	0	-0.017	-0.013	34.885	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	75	GLN	0	-0.059	-0.024	36.305	0.003	0.003	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.830	-0.883	29.974	-0.125	-0.125	0.000	0.000	0.000	0.000
70	A	77	PRO	0	0.029	0.011	32.371	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	78	ASP	-1	-0.848	-0.916	28.781	-0.132	-0.132	0.000	0.000	0.000	0.000
72	A	79	LEU	0	0.003	0.019	27.511	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	80	PRO	0	0.006	0.018	24.336	0.012	0.012	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.816	0.888	27.248	0.069	0.069	0.000	0.000	0.000	0.000
75	A	82	LEU	0	0.020	-0.001	20.947	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.831	-0.901	23.294	-0.077	-0.077	0.000	0.000	0.000	0.000
77	A	84	GLU	-1	-0.852	-0.921	24.993	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	85	VAL	0	-0.001	-0.007	19.564	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.032	-0.021	18.860	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.033	0.026	21.033	0.009	0.009	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.012	-0.001	19.872	0.005	0.005	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.802	0.895	15.147	0.003	0.003	0.000	0.000	0.000	0.000
83	A	90	GLU	-1	-0.967	-0.985	19.381	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	91	ALA	0	-0.057	-0.019	21.234	0.013	0.013	0.000	0.000	0.000	0.000
85	A	92	PHE	0	-0.038	-0.019	15.932	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	93	PRO	0	0.054	0.030	16.447	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	94	GLN	0	-0.023	-0.021	12.280	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	95	ALA	0	0.002	0.033	12.136	0.013	0.013	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.038	-0.020	8.932	0.085	0.085	0.000	0.000	0.000	0.000
90	A	97	PHE	0	0.002	-0.003	12.254	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	98	ASN	0	0.031	0.029	12.127	0.114	0.114	0.000	0.000	0.000	0.000
92	A	99	VAL	0	0.004	-0.013	14.120	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.760	-0.887	17.516	-0.216	-0.216	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.014	-0.013	18.843	0.013	0.013	0.000	0.000	0.000	0.000
95	A	102	LYS	1	0.781	0.918	19.837	0.223	0.223	0.000	0.000	0.000	0.000
96	A	103	SER	0	-0.057	-0.059	24.139	0.010	0.010	0.000	0.000	0.000	0.000
97	A	104	PHE	0	0.047	0.035	27.117	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	105	PRO	0	0.015	-0.017	28.986	0.007	0.007	0.000	0.000	0.000	0.000
99	A	106	GLY	0	0.014	0.021	31.026	0.003	0.003	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.015	-0.005	32.502	0.005	0.005	0.000	0.000	0.000	0.000
101	A	108	GLY	0	0.031	0.023	28.754	0.000	0.000	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.851	-0.943	28.366	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.925	-0.956	30.252	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	111	ALA	0	0.022	0.011	28.190	0.002	0.002	0.000	0.000	0.000	0.000
105	A	112	ALA	0	0.036	0.020	25.927	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	113	ARG	1	0.908	0.959	26.876	0.034	0.034	0.000	0.000	0.000	0.000
107	A	114	ARG	1	0.843	0.910	29.403	0.049	0.049	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.039	0.030	21.895	0.003	0.003	0.000	0.000	0.000	0.000
109	A	116	ALA	0	0.014	-0.003	24.598	0.003	0.003	0.000	0.000	0.000	0.000
110	A	117	ALA	0	-0.055	-0.027	25.645	0.008	0.008	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.013	0.003	26.048	0.006	0.006	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.042	0.013	20.317	0.000	0.000	0.000	0.000	0.000	0.000
113	A	120	ARG	1	0.917	0.970	23.018	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	121	GLY	0	-0.010	-0.008	23.288	0.000	0.000	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.848	0.935	20.890	0.045	0.045	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.890	-0.944	17.481	0.137	0.137	0.000	0.000	0.000	0.000
117	A	124	GLY	0	-0.032	-0.023	13.904	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.012	-0.004	14.347	-0.061	-0.061	0.000	0.000	0.000	0.000
119	A	126	TRP	0	-0.036	-0.018	9.228	0.054	0.054	0.000	0.000	0.000	0.000
120	A	127	VAL	0	-0.007	0.004	15.403	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	128	SER	0	0.021	-0.003	15.388	0.001	0.001	0.000	0.000	0.000	0.000
122	A	129	SER	0	-0.006	-0.028	17.440	0.002	0.002	0.000	0.000	0.000	0.000
123	A	130	PHE	0	0.039	0.030	18.140	0.004	0.004	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.768	-0.868	21.426	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	132	PRO	0	0.019	-0.010	23.909	0.006	0.006	0.000	0.000	0.000	0.000
126	A	133	LEU	0	-0.008	0.004	24.882	0.011	0.011	0.000	0.000	0.000	0.000
127	A	134	ALA	0	0.021	0.013	24.896	0.009	0.009	0.000	0.000	0.000	0.000
128	A	135	LEU	0	0.005	0.009	19.532	0.007	0.007	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.017	-0.004	23.100	0.014	0.014	0.000	0.000	0.000	0.000
130	A	137	ALA	0	-0.053	-0.026	25.821	0.010	0.010	0.000	0.000	0.000	0.000
131	A	138	LEU	0	0.007	0.001	21.305	0.007	0.007	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.776	0.874	18.086	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.907	0.949	24.032	0.004	0.004	0.000	0.000	0.000	0.000
134	A	141	ALA	0	-0.049	-0.023	27.291	0.004	0.004	0.000	0.000	0.000	0.000
135	A	142	ALA	0	-0.007	-0.011	23.966	0.003	0.003	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.025	-0.017	23.321	0.003	0.003	0.000	0.000	0.000	0.000
137	A	144	GLY	0	0.012	0.009	21.298	0.009	0.009	0.000	0.000	0.000	0.000
138	A	145	LEU	0	-0.015	0.013	19.023	0.012	0.012	0.000	0.000	0.000	0.000
139	A	146	PRO	0	0.036	0.016	14.642	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.031	-0.022	16.133	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.015	0.005	14.320	0.022	0.022	0.000	0.000	0.000	0.000
142	A	149	PHE	0	-0.026	-0.021	15.274	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.014	0.008	14.556	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	151	MET	0	-0.052	-0.014	15.841	0.038	0.038	0.000	0.000	0.000	0.000
145	A	152	ALA	0	0.045	0.009	17.033	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.890	-0.924	19.562	-0.115	-0.115	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.789	-0.872	18.826	-0.116	-0.116	0.000	0.000	0.000	0.000
148	A	155	HIS	0	-0.057	-0.032	20.364	0.026	0.026	0.000	0.000	0.000	0.000
149	A	156	SER	0	0.035	-0.042	18.196	0.012	0.012	0.000	0.000	0.000	0.000
150	A	157	ALA	0	-0.058	-0.029	20.108	0.016	0.016	0.000	0.000	0.000	0.000
151	A	158	LEU	0	0.007	0.002	22.463	0.011	0.011	0.000	0.000	0.000	0.000
152	A	159	LEU	0	0.032	0.026	16.660	0.010	0.010	0.000	0.000	0.000	0.000
153	A	160	PRO	0	-0.098	-0.064	20.504	0.017	0.017	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.058	-0.018	23.182	0.010	0.010	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.015	0.022	20.821	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	163	GLY	0	-0.029	-0.008	21.131	0.011	0.011	0.000	0.000	0.000	0.000
157	A	164	VAL	0	-0.024	-0.021	16.653	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	165	GLU	-1	-0.760	-0.843	13.418	0.080	0.080	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.005	0.003	11.188	0.037	0.037	0.000	0.000	0.000	0.000
160	A	167	VAL	0	-0.008	-0.005	11.789	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	168	HIS	0	-0.009	-0.009	11.031	-0.058	-0.058	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.015	0.019	10.861	0.025	0.025	0.000	0.000	0.000	0.000
163	A	170	HIS	0	0.084	0.043	12.337	-0.071	-0.071	0.000	0.000	0.000	0.000
164	A	171	HIS	0	-0.035	-0.049	11.996	0.033	0.033	0.000	0.000	0.000	0.000
165	A	172	ALA	0	-0.007	-0.004	12.989	0.012	0.012	0.000	0.000	0.000	0.000
166	A	173	LEU	0	-0.048	-0.017	15.540	0.031	0.031	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.042	-0.007	9.961	0.025	0.025	0.000	0.000	0.000	0.000
168	A	175	THR	0	-0.019	-0.033	13.353	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	176	GLU	-1	-0.906	-0.957	14.134	-0.052	-0.052	0.000	0.000	0.000	0.000
170	A	177	GLU	-1	-0.864	-0.918	15.190	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	178	ALA	0	-0.001	0.015	15.186	0.020	0.020	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.032	0.014	10.054	0.019	0.019	0.000	0.000	0.000	0.000
173	A	180	ALA	0	-0.005	0.005	12.809	0.049	0.049	0.000	0.000	0.000	0.000
174	A	181	GLY	0	-0.027	-0.014	15.326	0.032	0.032	0.000	0.000	0.000	0.000
175	A	182	TRP	0	0.000	-0.030	11.455	0.010	0.010	0.000	0.000	0.000	0.000
176	A	183	ARG	1	0.780	0.849	6.250	-0.222	-0.222	0.000	0.000	0.000	0.000
177	A	184	LYS	1	0.917	0.968	13.450	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	185	ARG	1	0.854	0.930	16.390	-0.035	-0.035	0.000	0.000	0.000	0.000
179	A	186	GLY	0	-0.016	-0.002	14.255	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	LEU	0	-0.059	-0.009	12.879	0.042	0.042	0.000	0.000	0.000	0.000
181	A	188	PHE	0	0.032	0.011	5.274	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	189	VAL	0	-0.024	-0.022	7.447	-0.076	-0.076	0.000	0.000	0.000	0.000
183	A	190	VAL	0	-0.025	-0.009	6.212	-0.172	-0.172	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.034	0.024	7.091	0.130	0.130	0.000	0.000	0.000	0.000
185	A	192	TRP	0	-0.037	-0.015	8.821	-0.130	-0.130	0.000	0.000	0.000	0.000
186	A	193	THR	0	-0.011	-0.003	11.556	0.062	0.062	0.000	0.000	0.000	0.000
187	A	194	VAL	0	-0.018	-0.019	8.547	0.062	0.062	0.000	0.000	0.000	0.000
188	A	195	ASN	0	0.002	-0.020	10.966	-0.127	-0.127	0.000	0.000	0.000	0.000
189	A	196	GLU	-1	-0.915	-0.962	12.703	-0.290	-0.290	0.000	0.000	0.000	0.000
190	A	197	GLU	-1	-0.858	-0.917	11.091	-0.452	-0.452	0.000	0.000	0.000	0.000
191	A	198	GLY	0	0.022	0.007	10.955	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	199	GLU	-1	-0.716	-0.811	11.639	-0.400	-0.400	0.000	0.000	0.000	0.000
193	A	200	ALA	0	0.005	-0.006	7.673	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	201	ARG	1	0.872	0.909	6.991	0.326	0.326	0.000	0.000	0.000	0.000
195	A	202	ARG	1	0.769	0.855	8.290	0.385	0.385	0.000	0.000	0.000	0.000
196	A	203	LEU	0	-0.011	-0.012	7.519	0.036	0.036	0.000	0.000	0.000	0.000
197	A	204	LEU	0	0.010	-0.004	2.275	-0.685	-0.533	2.668	-0.567	-2.253	-0.001
198	A	205	ALA	0	-0.044	-0.008	4.950	0.081	0.137	-0.001	-0.001	-0.054	0.000
199	A	206	LEU	0	-0.044	-0.016	7.986	0.109	0.109	0.000	0.000	0.000	0.000
200	A	207	GLY	0	-0.009	0.005	5.617	0.080	0.080	0.000	0.000	0.000	0.000
201	A	208	LEU	0	-0.024	-0.016	4.872	0.111	0.256	-0.001	-0.035	-0.109	0.000
202	A	209	ASP	-1	-0.749	-0.833	2.569	-3.254	-0.951	1.129	-1.403	-2.029	-0.018
203	A	210	GLY	0	-0.003	-0.004	2.478	-2.585	-0.996	3.512	-2.407	-2.694	-0.021
204	A	211	LEU	0	-0.051	-0.021	3.386	0.786	0.767	0.002	0.358	-0.341	0.000
205	A	212	ILE	0	0.031	0.024	5.719	-0.119	-0.119	0.000	0.000	0.000	0.000
206	A	213	GLY	0	0.045	0.012	9.220	0.101	0.101	0.000	0.000	0.000	0.000
207	A	214	ASP	-1	-0.810	-0.882	11.476	-0.433	-0.433	0.000	0.000	0.000	0.000
208	A	215	ARG	1	0.852	0.925	13.183	0.433	0.433	0.000	0.000	0.000	0.000
209	A	216	PRO	0	0.060	0.018	11.903	-0.092	-0.092	0.000	0.000	0.000	0.000
210	A	217	GLU	-1	-0.835	-0.915	11.417	-0.572	-0.572	0.000	0.000	0.000	0.000
211	A	218	VAL	0	-0.045	-0.018	10.288	0.017	0.017	0.000	0.000	0.000	0.000
212	A	219	LEU	0	-0.004	0.001	6.913	-0.096	-0.096	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.014	-0.003	6.636	-0.391	-0.391	0.000	0.000	0.000	0.000
214	A	221	PRO	0	-0.040	-0.013	7.941	-0.074	-0.074	0.000	0.000	0.000	0.000
215	A	222	LEU	0	-0.039	-0.006	3.904	0.012	0.230	0.001	-0.030	-0.188	0.000
216	A	223	GLY	0	0.058	0.021	2.251	-1.288	-0.981	1.796	-1.122	-0.981	0.003
217	A	224	GLY	0	-0.063	-0.019	3.061	1.635	0.837	0.007	1.157	-0.366	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:PRO)