FMO DATABASE

FMODB ID: LN3M9

Calculation Name: 1V8E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

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	-2510641.829483
FMO2-HF: Nuclear repulsion	2429987.879845
FMO2-HF: Total energy	-80653.949638
FMO2-MP2: Total energy	-80895.739772

3D Structure Molmil

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.
-3.165	-4.205	14.88	-3.594	-10.246	-0.029

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 : 0.000 / q_NPA : -0.011

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	0.799	0.892	3.583	1.571	3.760	0.007	-0.982	-1.214	0.002
4	A	11	LEU	0	-0.032	-0.029	5.583	0.734	0.734	0.000	0.000	0.000	0.000
5	A	12	GLY	0	0.068	0.022	8.573	0.093	0.093	0.000	0.000	0.000	0.000
6	A	13	HIS	0	-0.078	-0.054	12.033	0.095	0.095	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.877	0.941	13.771	0.393	0.393	0.000	0.000	0.000	0.000
8	A	15	GLY	0	-0.012	-0.003	15.413	0.060	0.060	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.011	-0.019	14.988	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	17	PRO	0	0.045	0.022	16.095	0.055	0.055	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.034	-0.009	17.923	0.039	0.039	0.000	0.000	0.000	0.000
12	A	19	LYS	1	0.846	0.928	17.416	0.430	0.430	0.000	0.000	0.000	0.000
13	A	20	ALA	0	0.049	0.031	21.223	0.027	0.027	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.889	0.958	22.171	0.173	0.173	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.857	-0.912	20.469	-0.309	-0.309	0.000	0.000	0.000	0.000
16	A	23	ASN	0	-0.035	-0.041	19.987	0.006	0.006	0.000	0.000	0.000	0.000
17	A	24	THR	0	0.029	0.005	21.553	0.025	0.025	0.000	0.000	0.000	0.000
18	A	25	LEU	0	0.021	-0.012	22.146	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	26	GLU	-1	-0.938	-0.963	22.459	-0.256	-0.256	0.000	0.000	0.000	0.000
20	A	27	SER	0	0.037	0.028	19.492	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	28	PHE	0	-0.001	-0.011	17.001	-0.045	-0.045	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.950	0.986	17.620	0.209	0.209	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.005	0.003	18.734	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	31	ALA	0	-0.030	-0.011	14.036	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	32	LEU	0	-0.014	-0.010	13.624	-0.095	-0.095	0.000	0.000	0.000	0.000
26	A	33	GLU	-1	-0.939	-0.977	14.907	-0.316	-0.316	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.098	-0.039	13.954	0.025	0.025	0.000	0.000	0.000	0.000
28	A	35	GLY	0	-0.011	-0.005	12.235	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	36	LEU	0	-0.083	-0.030	8.652	-0.185	-0.185	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.768	-0.861	5.330	-3.346	-3.346	0.000	0.000	0.000	0.000
31	A	38	GLY	0	0.036	-0.001	8.752	0.300	0.300	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.052	-0.008	11.317	-0.097	-0.097	0.000	0.000	0.000	0.000
33	A	40	GLH	0	-0.031	-0.030	12.115	0.012	0.012	0.000	0.000	0.000	0.000
34	A	41	LEU	0	-0.002	-0.004	13.785	0.022	0.022	0.000	0.000	0.000	0.000
35	A	42	ASP	-1	-0.756	-0.854	17.564	-0.331	-0.331	0.000	0.000	0.000	0.000
36	A	43	VAL	0	-0.016	-0.019	20.107	0.016	0.016	0.000	0.000	0.000	0.000
37	A	44	TRP	0	-0.002	-0.005	23.195	0.013	0.013	0.000	0.000	0.000	0.000
38	A	45	PRO	0	-0.073	-0.032	26.576	0.000	0.000	0.000	0.000	0.000	0.000
39	A	46	THR	0	0.020	-0.016	29.404	0.001	0.001	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.799	0.883	32.560	0.078	0.078	0.000	0.000	0.000	0.000
41	A	48	ASP	-1	-0.882	-0.926	35.481	-0.091	-0.091	0.000	0.000	0.000	0.000
42	A	49	GLY	0	-0.086	-0.041	32.604	0.002	0.002	0.000	0.000	0.000	0.000
43	A	50	VAL	0	-0.021	0.006	29.823	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	51	PHE	0	0.002	-0.006	25.303	0.000	0.000	0.000	0.000	0.000	0.000
45	A	52	ALA	0	0.021	0.015	26.591	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.033	-0.019	21.622	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.825	0.882	23.894	0.162	0.162	0.000	0.000	0.000	0.000
48	A	55	HIS	0	0.054	0.021	21.230	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	56	ASP	-1	-0.857	-0.922	23.478	-0.152	-0.152	0.000	0.000	0.000	0.000
50	A	57	PRO	0	-0.006	0.014	26.983	0.002	0.002	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.882	-0.941	29.252	-0.108	-0.108	0.000	0.000	0.000	0.000
52	A	59	THR	0	-0.024	-0.039	31.832	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	60	PRO	0	-0.029	-0.027	33.978	0.006	0.006	0.000	0.000	0.000	0.000
54	A	61	LEU	0	-0.012	-0.001	36.850	0.006	0.006	0.000	0.000	0.000	0.000
55	A	62	GLY	0	0.011	0.024	37.118	0.006	0.006	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.001	0.020	33.763	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	64	VAL	0	0.046	0.008	29.368	0.005	0.005	0.000	0.000	0.000	0.000
58	A	65	PHE	0	-0.046	-0.020	32.488	0.005	0.005	0.000	0.000	0.000	0.000
59	A	66	GLN	0	-0.060	-0.036	33.784	0.006	0.006	0.000	0.000	0.000	0.000
60	A	67	VAL	0	0.012	0.015	35.524	0.005	0.005	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.754	-0.844	35.478	-0.083	-0.083	0.000	0.000	0.000	0.000
62	A	69	TYR	0	0.002	-0.041	30.023	0.000	0.000	0.000	0.000	0.000	0.000
63	A	70	ALA	0	-0.017	-0.016	34.408	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	71	ASP	-1	-0.873	-0.932	37.068	-0.084	-0.084	0.000	0.000	0.000	0.000
65	A	72	LEU	0	-0.018	-0.020	31.926	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	73	LYS	1	0.812	0.910	30.426	0.148	0.148	0.000	0.000	0.000	0.000
67	A	74	ALA	0	-0.029	-0.011	34.517	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	75	GLN	0	-0.032	-0.010	35.933	0.006	0.006	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.885	-0.946	30.279	-0.161	-0.161	0.000	0.000	0.000	0.000
70	A	77	PRO	0	0.031	0.018	32.392	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	78	ASP	-1	-0.894	-0.942	28.674	-0.184	-0.184	0.000	0.000	0.000	0.000
72	A	79	LEU	0	0.022	0.019	27.343	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	80	PRO	0	-0.011	0.018	24.357	0.013	0.013	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.852	0.926	27.079	0.127	0.127	0.000	0.000	0.000	0.000
75	A	82	LEU	0	0.019	-0.009	21.054	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.839	-0.916	23.405	-0.154	-0.154	0.000	0.000	0.000	0.000
77	A	84	GLU	-1	-0.876	-0.947	24.948	-0.166	-0.166	0.000	0.000	0.000	0.000
78	A	85	VAL	0	-0.008	0.001	19.263	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.023	-0.020	19.072	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.021	0.019	21.013	0.002	0.002	0.000	0.000	0.000	0.000
81	A	88	LEU	0	0.003	0.004	19.774	0.009	0.009	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.828	0.920	15.316	0.229	0.229	0.000	0.000	0.000	0.000
83	A	90	GLU	-1	-0.983	-0.989	19.434	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	91	ALA	0	-0.049	-0.017	21.132	0.016	0.016	0.000	0.000	0.000	0.000
85	A	92	PHE	0	-0.019	-0.012	15.743	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	93	PRO	0	0.052	0.024	16.666	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	94	GLN	0	-0.041	-0.037	12.222	0.014	0.014	0.000	0.000	0.000	0.000
88	A	95	ALA	0	-0.002	0.031	12.115	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.048	-0.016	9.083	0.143	0.143	0.000	0.000	0.000	0.000
90	A	97	PHE	0	-0.015	-0.023	12.400	-0.101	-0.101	0.000	0.000	0.000	0.000
91	A	98	ASN	0	0.032	0.023	11.674	0.146	0.146	0.000	0.000	0.000	0.000
92	A	99	VAL	0	0.004	-0.009	13.767	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.785	-0.887	16.633	-0.271	-0.271	0.000	0.000	0.000	0.000
94	A	101	LEU	0	-0.048	-0.030	18.072	0.015	0.015	0.000	0.000	0.000	0.000
95	A	102	LYS	1	0.823	0.911	20.087	0.259	0.259	0.000	0.000	0.000	0.000
96	A	103	SER	0	-0.054	-0.047	23.593	0.008	0.008	0.000	0.000	0.000	0.000
97	A	104	PHE	0	0.078	0.062	26.596	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	105	PRO	0	-0.017	-0.031	27.885	0.007	0.007	0.000	0.000	0.000	0.000
99	A	106	GLY	0	0.049	0.034	30.181	0.004	0.004	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.014	-0.019	31.540	0.005	0.005	0.000	0.000	0.000	0.000
101	A	108	GLY	0	-0.006	0.007	28.174	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.866	-0.946	28.088	-0.067	-0.067	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.971	-0.988	29.978	-0.066	-0.066	0.000	0.000	0.000	0.000
104	A	111	ALA	0	0.029	0.013	27.936	0.000	0.000	0.000	0.000	0.000	0.000
105	A	112	ALA	0	0.050	0.018	25.843	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	113	ARG	1	0.900	0.950	26.839	0.056	0.056	0.000	0.000	0.000	0.000
107	A	114	ARG	1	0.919	0.965	29.364	0.079	0.079	0.000	0.000	0.000	0.000
108	A	115	LEU	0	0.034	0.024	21.801	0.001	0.001	0.000	0.000	0.000	0.000
109	A	116	ALA	0	0.001	-0.004	24.690	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	117	ALA	0	-0.049	-0.025	25.760	0.005	0.005	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.007	0.007	25.786	0.004	0.004	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.003	-0.016	20.367	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	120	ARG	1	0.957	0.987	22.964	0.042	0.042	0.000	0.000	0.000	0.000
114	A	121	GLY	0	-0.031	-0.024	23.483	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	122	ARG	1	0.889	0.972	20.795	0.133	0.133	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.903	-0.950	17.585	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	124	GLY	0	-0.035	-0.022	14.062	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	125	VAL	0	-0.002	0.002	14.556	-0.075	-0.075	0.000	0.000	0.000	0.000
119	A	126	TRP	0	-0.035	-0.021	9.061	0.041	0.041	0.000	0.000	0.000	0.000
120	A	127	VAL	0	0.003	0.009	15.241	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	128	SER	0	0.005	0.007	14.368	0.019	0.019	0.000	0.000	0.000	0.000
122	A	129	SER	0	0.040	-0.001	16.514	0.007	0.007	0.000	0.000	0.000	0.000
123	A	130	PHE	0	0.035	0.026	17.733	0.010	0.010	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.817	-0.910	20.540	-0.078	-0.078	0.000	0.000	0.000	0.000
125	A	132	PRO	0	0.023	-0.001	23.191	0.003	0.003	0.000	0.000	0.000	0.000
126	A	133	LEU	0	0.011	0.005	24.154	0.010	0.010	0.000	0.000	0.000	0.000
127	A	134	ALA	0	0.005	0.013	24.024	0.007	0.007	0.000	0.000	0.000	0.000
128	A	135	LEU	0	0.015	0.007	19.275	0.005	0.005	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.018	0.002	23.043	0.012	0.012	0.000	0.000	0.000	0.000
130	A	137	ALA	0	-0.062	-0.031	26.014	0.009	0.009	0.000	0.000	0.000	0.000
131	A	138	LEU	0	0.010	-0.002	21.413	0.006	0.006	0.000	0.000	0.000	0.000
132	A	139	ARG	1	0.814	0.922	18.506	0.010	0.010	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.930	0.962	24.170	0.028	0.028	0.000	0.000	0.000	0.000
134	A	141	ALA	0	-0.061	-0.036	27.427	0.006	0.006	0.000	0.000	0.000	0.000
135	A	142	ALA	0	-0.006	-0.004	23.843	0.002	0.002	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.026	-0.022	23.173	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	144	GLY	0	-0.014	-0.003	21.366	0.011	0.011	0.000	0.000	0.000	0.000
138	A	145	LEU	0	-0.009	0.020	18.512	0.003	0.003	0.000	0.000	0.000	0.000
139	A	146	PRO	0	0.018	0.007	14.354	0.003	0.003	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.022	-0.016	16.282	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.021	0.011	13.976	0.024	0.024	0.000	0.000	0.000	0.000
142	A	149	PHE	0	-0.023	-0.024	14.890	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.015	0.010	14.057	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	151	MET	0	-0.059	-0.015	15.698	0.043	0.043	0.000	0.000	0.000	0.000
145	A	152	ALA	0	0.024	0.003	16.616	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.952	-0.969	19.155	-0.099	-0.099	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.832	-0.904	18.984	-0.059	-0.059	0.000	0.000	0.000	0.000
148	A	155	HIS	0	0.041	0.022	19.981	0.024	0.024	0.000	0.000	0.000	0.000
149	A	156	SER	0	0.030	-0.034	18.260	0.008	0.008	0.000	0.000	0.000	0.000
150	A	157	ALA	0	-0.046	-0.021	20.081	0.015	0.015	0.000	0.000	0.000	0.000
151	A	158	LEU	0	0.015	-0.002	22.477	0.009	0.009	0.000	0.000	0.000	0.000
152	A	159	LEU	0	0.013	0.016	16.865	0.006	0.006	0.000	0.000	0.000	0.000
153	A	160	PRO	0	-0.106	-0.062	20.652	0.011	0.011	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.043	-0.020	23.046	0.007	0.007	0.000	0.000	0.000	0.000
155	A	162	LEU	0	-0.010	0.017	20.591	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	163	GLY	0	-0.021	-0.005	21.367	0.015	0.015	0.000	0.000	0.000	0.000
157	A	164	VAL	0	-0.036	-0.029	16.574	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	165	GLU	-1	-0.769	-0.877	13.376	0.046	0.046	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.012	0.001	10.788	0.052	0.052	0.000	0.000	0.000	0.000
160	A	167	VAL	0	-0.010	0.007	11.588	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	168	HIS	0	-0.002	-0.015	10.872	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.008	0.018	10.417	0.014	0.014	0.000	0.000	0.000	0.000
163	A	170	HIS	0	0.134	0.072	11.909	-0.074	-0.074	0.000	0.000	0.000	0.000
164	A	171	HIS	0	-0.004	-0.044	11.339	0.029	0.029	0.000	0.000	0.000	0.000
165	A	172	ALA	0	-0.030	-0.015	12.573	0.036	0.036	0.000	0.000	0.000	0.000
166	A	173	LEU	0	-0.063	-0.027	15.122	0.035	0.035	0.000	0.000	0.000	0.000
167	A	174	VAL	0	-0.046	-0.002	9.901	0.036	0.036	0.000	0.000	0.000	0.000
168	A	175	THR	0	0.063	0.023	13.293	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	GLU	-1	-0.902	-0.960	13.684	0.162	0.162	0.000	0.000	0.000	0.000
170	A	177	GLU	-1	-0.956	-0.987	14.730	0.052	0.052	0.000	0.000	0.000	0.000
171	A	178	ALA	0	0.025	0.025	14.926	0.017	0.017	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.012	0.003	9.911	0.010	0.010	0.000	0.000	0.000	0.000
173	A	180	ALA	0	0.007	0.010	12.689	0.055	0.055	0.000	0.000	0.000	0.000
174	A	181	GLY	0	-0.020	-0.011	15.088	0.021	0.021	0.000	0.000	0.000	0.000
175	A	182	TRP	0	0.012	-0.026	11.581	0.007	0.007	0.000	0.000	0.000	0.000
176	A	183	ARG	1	0.809	0.884	6.367	-0.588	-0.588	0.000	0.000	0.000	0.000
177	A	184	LYS	1	0.919	0.981	13.397	-0.109	-0.109	0.000	0.000	0.000	0.000
178	A	185	ARG	1	0.872	0.939	16.264	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	186	GLY	0	-0.011	-0.002	14.013	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	187	LEU	0	-0.063	-0.016	12.800	0.010	0.010	0.000	0.000	0.000	0.000
181	A	188	PHE	0	0.001	0.005	4.857	0.117	0.117	0.000	0.000	0.000	0.000
182	A	189	VAL	0	0.004	-0.006	7.528	-0.133	-0.133	0.000	0.000	0.000	0.000
183	A	190	VAL	0	-0.022	-0.010	6.090	-0.167	-0.167	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.022	0.021	6.663	0.160	0.160	0.000	0.000	0.000	0.000
185	A	192	TRP	0	-0.059	-0.017	8.442	-0.190	-0.190	0.000	0.000	0.000	0.000
186	A	193	THR	0	0.014	0.010	11.138	0.089	0.089	0.000	0.000	0.000	0.000
187	A	194	VAL	0	0.009	0.001	8.726	0.080	0.080	0.000	0.000	0.000	0.000
188	A	195	ASN	0	0.004	0.003	10.968	-0.163	-0.163	0.000	0.000	0.000	0.000
189	A	196	GLU	-1	-0.916	-0.961	12.658	-0.268	-0.268	0.000	0.000	0.000	0.000
190	A	197	GLU	-1	-0.864	-0.943	10.940	-0.372	-0.372	0.000	0.000	0.000	0.000
191	A	198	GLY	0	-0.003	-0.007	10.683	0.001	0.001	0.000	0.000	0.000	0.000
192	A	199	GLU	-1	-0.705	-0.841	11.112	-0.268	-0.268	0.000	0.000	0.000	0.000
193	A	200	ALA	0	0.011	-0.002	7.230	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	201	ARG	1	0.890	0.941	6.573	0.251	0.251	0.000	0.000	0.000	0.000
195	A	202	ARG	1	0.769	0.878	8.266	0.292	0.292	0.000	0.000	0.000	0.000
196	A	203	LEU	0	0.000	-0.007	7.124	0.067	0.067	0.000	0.000	0.000	0.000
197	A	204	LEU	0	0.026	0.004	1.994	2.075	-2.223	8.105	-1.165	-2.641	-0.005
198	A	205	ALA	0	-0.049	-0.005	4.826	0.220	0.283	-0.001	-0.005	-0.057	0.000
199	A	206	LEU	0	-0.043	-0.021	7.939	0.095	0.095	0.000	0.000	0.000	0.000
200	A	207	GLY	0	-0.014	-0.003	5.864	0.057	0.057	0.000	0.000	0.000	0.000
201	A	208	LEU	0	-0.046	-0.021	4.717	0.071	0.254	-0.001	-0.044	-0.139	0.000
202	A	209	ASP	-1	-0.763	-0.857	2.516	-2.004	0.118	1.293	-1.405	-2.010	-0.018
203	A	210	GLY	0	-0.009	-0.003	2.431	-3.149	-0.955	1.744	-1.858	-2.080	-0.015
204	A	211	LEU	0	-0.041	-0.015	3.200	1.132	1.059	-0.005	0.510	-0.432	0.000
205	A	212	ILE	0	0.021	0.021	5.362	-0.178	-0.205	-0.001	-0.001	0.029	0.000
206	A	213	GLY	0	0.026	-0.004	8.857	0.147	0.147	0.000	0.000	0.000	0.000
207	A	214	ASP	-1	-0.782	-0.900	11.144	-0.523	-0.523	0.000	0.000	0.000	0.000
208	A	215	ARG	1	0.864	0.941	12.784	0.464	0.464	0.000	0.000	0.000	0.000
209	A	216	PRO	0	0.056	0.017	11.048	-0.088	-0.088	0.000	0.000	0.000	0.000
210	A	217	GLU	-1	-0.862	-0.947	10.478	-0.666	-0.666	0.000	0.000	0.000	0.000
211	A	218	VAL	0	-0.041	-0.011	9.306	0.010	0.010	0.000	0.000	0.000	0.000
212	A	219	LEU	0	-0.003	-0.009	6.374	-0.069	-0.069	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.027	-0.005	5.886	-0.461	-0.461	0.000	0.000	0.000	0.000
214	A	221	PRO	0	-0.038	-0.015	7.473	-0.134	-0.134	0.000	0.000	0.000	0.000
215	A	222	LEU	0	-0.051	-0.005	3.382	-0.056	0.372	0.021	-0.083	-0.366	0.000
216	A	223	GLY	0	0.036	0.018	2.186	-1.923	-1.955	3.623	-2.509	-1.083	0.010
217	A	224	GLY	0	-0.044	-0.012	2.652	4.027	0.238	0.095	3.948	-0.253	-0.003

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