FMO DATABASE

FMODB ID: QYV2Y

Calculation Name: 2DG6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DG6

Chain ID: A

ChEMBL ID:

UniProt ID: O86531

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2150813.873548
FMO2-HF: Nuclear repulsion	2070000.371785
FMO2-HF: Total energy	-80813.501763
FMO2-MP2: Total energy	-81050.204048

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:1:MET)

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

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.
-44.885	-49.842	52.61	-19.957	-27.696	-0.092

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.063

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	3	LEU	0	0.093	0.038	2.311	-2.550	-0.961	2.537	-1.795	-2.330	-0.015
4	A	4	ALA	0	0.031	0.012	5.077	0.724	0.882	-0.001	-0.010	-0.146	0.000
5	A	5	ASP	-1	-0.828	-0.906	2.259	-0.604	1.913	2.370	-1.981	-2.907	-0.012
6	A	6	LEU	0	0.051	0.026	2.811	0.499	2.383	3.894	-1.952	-3.826	-0.004
7	A	7	SER	0	-0.046	-0.023	3.758	-0.058	-1.866	0.032	2.235	-0.458	-0.001
8	A	8	LYS	1	0.952	0.965	7.161	-1.687	-1.687	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.760	0.797	2.121	-10.273	-23.900	26.434	-7.501	-5.307	0.036
10	A	10	SER	0	-0.021	-0.030	6.722	-1.073	-1.073	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.014	0.010	8.074	-0.426	-0.426	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.017	0.004	9.824	-0.289	-0.289	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.062	0.042	10.459	0.129	0.129	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.071	0.010	10.227	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.043	-0.004	11.149	-0.128	-0.128	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.000	-0.028	13.830	-0.089	-0.089	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.031	0.035	7.588	-0.080	-0.080	0.000	0.000	0.000	0.000
18	A	18	LYN	0	0.041	0.035	11.557	-0.149	-0.149	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.101	-0.074	13.189	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.079	0.024	11.831	0.022	0.022	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.043	-0.011	9.285	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.884	0.940	13.171	0.156	0.156	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.811	-0.873	16.478	-0.186	-0.186	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.003	0.005	16.000	0.025	0.025	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.031	-0.003	14.234	-0.042	-0.042	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.033	-0.015	6.986	-0.045	-0.045	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.085	0.043	9.743	0.052	0.052	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.021	0.003	9.451	-0.229	-0.229	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.017	0.000	7.876	-0.203	-0.203	0.000	0.000	0.000	0.000
30	A	39	TYR	0	-0.069	-0.046	2.500	-0.051	1.614	0.913	-0.705	-1.873	0.001
31	A	40	ASP	-1	-0.757	-0.878	1.901	-20.099	-20.440	10.555	-5.327	-4.887	-0.066
32	A	41	GLU	-1	-0.782	-0.887	2.406	-8.492	-6.676	4.368	-2.495	-3.690	-0.030
33	A	42	ASP	-1	-0.785	-0.869	3.574	-0.745	-0.744	0.001	0.181	-0.183	0.000
34	A	43	HIS	0	0.023	0.022	3.238	-0.722	-0.362	0.014	-0.063	-0.312	0.000
35	A	44	LEU	0	-0.082	-0.044	2.197	1.079	1.750	1.490	-0.498	-1.662	-0.001
36	A	45	ARG	1	0.872	0.920	4.042	2.853	3.011	0.003	-0.046	-0.115	0.000
37	A	46	ARG	1	0.768	0.856	7.112	1.405	1.405	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.013	-0.016	6.967	0.393	0.393	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.888	0.924	7.440	-0.578	-0.578	0.000	0.000	0.000	0.000
40	A	49	LEU	0	0.039	0.045	10.020	0.114	0.114	0.000	0.000	0.000	0.000
41	A	50	VAL	0	0.022	0.008	11.960	0.086	0.086	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.823	0.894	11.953	-0.109	-0.109	0.000	0.000	0.000	0.000
43	A	52	ALA	0	0.019	0.022	14.250	0.038	0.038	0.000	0.000	0.000	0.000
44	A	53	LEU	0	0.060	0.022	16.185	0.021	0.021	0.000	0.000	0.000	0.000
45	A	54	ILE	0	-0.032	-0.011	16.767	0.024	0.024	0.000	0.000	0.000	0.000
46	A	55	GLN	0	-0.041	-0.018	16.280	0.053	0.053	0.000	0.000	0.000	0.000
47	A	56	VAL	0	-0.011	0.003	18.608	0.012	0.012	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.048	0.022	20.392	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	58	LYS	1	0.816	0.922	22.112	0.041	0.041	0.000	0.000	0.000	0.000
50	A	59	VAL	0	0.015	0.015	21.019	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	60	PRO	0	0.013	0.006	21.911	0.004	0.004	0.000	0.000	0.000	0.000
52	A	61	VAL	0	0.039	0.006	19.096	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	62	ALA	0	-0.021	-0.018	20.990	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	63	THR	0	0.053	0.026	23.352	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	64	ALA	0	0.016	0.003	18.255	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	65	ARG	1	0.811	0.895	18.813	0.208	0.208	0.000	0.000	0.000	0.000
57	A	66	GLU	-1	-0.869	-0.913	19.886	-0.260	-0.260	0.000	0.000	0.000	0.000
58	A	67	VAL	0	-0.007	0.000	19.024	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.027	-0.032	14.455	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	69	GLY	0	0.023	0.023	17.506	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	70	HIS	0	-0.017	-0.018	19.757	-0.030	-0.030	0.000	0.000	0.000	0.000
62	A	71	VAL	0	-0.042	-0.032	15.292	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	72	ASP	-1	-0.833	-0.878	14.625	-0.960	-0.960	0.000	0.000	0.000	0.000
64	A	73	ASP	-1	-0.829	-0.878	17.425	-0.365	-0.365	0.000	0.000	0.000	0.000
65	A	74	ASP	-1	-0.972	-0.991	19.747	-0.496	-0.496	0.000	0.000	0.000	0.000
66	A	75	SER	0	-0.090	-0.063	21.638	0.034	0.034	0.000	0.000	0.000	0.000
67	A	76	LEU	0	-0.013	-0.003	24.451	0.039	0.039	0.000	0.000	0.000	0.000
68	A	77	GLY	0	0.004	0.000	24.212	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.934	0.945	18.710	0.487	0.487	0.000	0.000	0.000	0.000
70	A	79	THR	0	-0.015	-0.011	23.391	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	80	VAL	0	0.031	0.020	26.230	0.014	0.014	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.851	0.956	18.432	0.532	0.532	0.000	0.000	0.000	0.000
73	A	82	LEU	0	-0.003	-0.005	21.229	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.014	0.015	23.192	0.012	0.012	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.014	0.003	25.166	0.013	0.013	0.000	0.000	0.000	0.000
76	A	85	ALA	0	0.009	-0.004	20.706	0.009	0.009	0.000	0.000	0.000	0.000
77	A	86	LEU	0	-0.017	-0.021	22.560	0.015	0.015	0.000	0.000	0.000	0.000
78	A	87	TRP	0	-0.022	-0.023	24.238	0.019	0.019	0.000	0.000	0.000	0.000
79	A	88	ALA	0	0.034	0.048	24.101	0.014	0.014	0.000	0.000	0.000	0.000
80	A	89	LEU	0	-0.079	-0.037	21.070	0.007	0.007	0.000	0.000	0.000	0.000
81	A	90	PRO	0	-0.049	-0.036	24.617	0.009	0.009	0.000	0.000	0.000	0.000
82	A	91	GLN	0	0.013	0.006	27.735	0.008	0.008	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.875	-0.900	30.960	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	93	ALA	0	-0.047	-0.034	34.473	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	94	GLU	-1	-0.851	-0.919	37.668	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	95	PRO	0	-0.016	-0.005	39.699	0.004	0.004	0.000	0.000	0.000	0.000
87	A	96	ASP	-1	-0.868	-0.932	42.944	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	97	GLU	-1	-0.805	-0.890	43.572	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	98	ALA	0	-0.047	-0.009	47.348	0.001	0.001	0.000	0.000	0.000	0.000
90	A	99	ASP	-1	-0.784	-0.872	48.737	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	100	PRO	0	0.008	-0.006	50.235	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	101	ALA	0	-0.011	-0.012	49.549	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	102	VAL	0	0.000	0.000	44.850	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.014	0.014	46.720	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.020	-0.018	48.730	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	105	ALA	0	0.018	0.010	44.645	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	106	ARG	1	0.831	0.878	40.888	0.078	0.078	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.041	-0.011	44.960	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.792	-0.871	46.311	-0.050	-0.050	0.000	0.000	0.000	0.000
100	A	109	VAL	0	-0.006	-0.007	40.074	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	110	ASP	-1	-0.850	-0.908	42.100	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	111	ARG	1	0.881	0.908	43.659	0.051	0.051	0.000	0.000	0.000	0.000
103	A	112	LEU	0	-0.014	0.000	40.156	0.000	0.000	0.000	0.000	0.000	0.000
104	A	113	LEU	0	-0.035	-0.021	37.306	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.879	-0.914	40.606	-0.072	-0.072	0.000	0.000	0.000	0.000
106	A	115	LEU	0	-0.068	-0.039	43.475	0.000	0.000	0.000	0.000	0.000	0.000
107	A	116	LEU	0	-0.065	-0.032	38.022	0.001	0.001	0.000	0.000	0.000	0.000
108	A	117	GLY	0	0.033	0.033	39.184	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	118	TRP	0	-0.101	-0.043	35.104	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	119	GLU	-1	-0.789	-0.928	37.138	-0.094	-0.094	0.000	0.000	0.000	0.000
111	A	120	THR	0	0.014	0.017	31.873	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	121	SER	0	-0.027	-0.026	34.111	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	122	ARG	1	0.729	0.834	35.298	0.083	0.083	0.000	0.000	0.000	0.000
114	A	123	GLU	-1	-0.946	-0.966	36.305	-0.133	-0.133	0.000	0.000	0.000	0.000
115	A	124	LEU	0	-0.073	-0.037	31.035	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	125	ALA	0	0.002	0.003	35.130	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	126	PRO	0	-0.062	-0.024	37.568	0.003	0.003	0.000	0.000	0.000	0.000
118	A	127	LEU	0	-0.016	-0.015	34.424	0.001	0.001	0.000	0.000	0.000	0.000
119	A	128	SER	0	-0.002	0.015	32.628	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	129	PRO	0	0.010	0.010	30.614	0.010	0.010	0.000	0.000	0.000	0.000
121	A	130	VAL	0	0.044	0.016	29.263	0.008	0.008	0.000	0.000	0.000	0.000
122	A	131	HIS	0	-0.001	0.004	32.550	0.009	0.009	0.000	0.000	0.000	0.000
123	A	132	ARG	1	0.878	0.928	34.050	0.112	0.112	0.000	0.000	0.000	0.000
124	A	133	SER	0	-0.008	-0.037	34.142	0.005	0.005	0.000	0.000	0.000	0.000
125	A	134	LEU	0	-0.020	0.009	36.366	0.008	0.008	0.000	0.000	0.000	0.000
126	A	135	VAL	0	-0.004	-0.006	37.929	0.007	0.007	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.002	-0.008	39.087	0.006	0.006	0.000	0.000	0.000	0.000
128	A	137	ALA	0	-0.034	-0.017	38.547	0.005	0.005	0.000	0.000	0.000	0.000
129	A	138	VAL	0	0.010	-0.004	40.664	0.005	0.005	0.000	0.000	0.000	0.000
130	A	139	ALA	0	0.020	0.005	43.400	0.004	0.004	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.046	-0.015	43.556	0.003	0.003	0.000	0.000	0.000	0.000
132	A	141	LEU	0	0.009	0.005	42.800	0.004	0.004	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.912	0.951	46.560	0.044	0.044	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.830	0.913	46.572	0.043	0.043	0.000	0.000	0.000	0.000
135	A	144	LEU	0	-0.098	-0.048	47.588	0.002	0.002	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.930	-0.961	51.009	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.037	-0.010	48.615	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	PRO	0	-0.031	-0.018	49.642	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	148	TRP	0	0.011	-0.011	41.401	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	149	ASP	-1	-0.867	-0.946	47.292	-0.041	-0.041	0.000	0.000	0.000	0.000
141	A	150	ALA	0	-0.002	0.006	45.098	0.000	0.000	0.000	0.000	0.000	0.000
142	A	151	GLU	-1	-0.871	-0.953	45.242	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	152	LEU	0	-0.086	-0.017	45.079	0.001	0.001	0.000	0.000	0.000	0.000
144	A	153	MET	0	-0.016	-0.017	41.761	0.000	0.000	0.000	0.000	0.000	0.000
145	A	154	ALA	0	0.039	0.024	41.313	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	PRO	0	0.002	-0.004	40.892	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	156	TYR	0	-0.015	-0.007	38.879	0.001	0.001	0.000	0.000	0.000	0.000
148	A	157	GLY	0	0.022	0.015	36.967	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	158	GLU	-1	-0.886	-0.951	35.882	-0.074	-0.074	0.000	0.000	0.000	0.000
150	A	159	LEU	0	-0.050	-0.018	35.587	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	160	MET	0	-0.030	-0.027	32.902	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	MET	0	0.020	0.023	31.366	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.875	-0.922	30.982	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.049	-0.024	28.345	0.000	0.000	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.039	0.023	27.103	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	165	ARG	1	0.939	0.963	25.995	0.077	0.077	0.000	0.000	0.000	0.000
157	A	166	ARG	1	0.860	0.918	25.831	0.038	0.038	0.000	0.000	0.000	0.000
158	A	167	ASP	-1	-0.914	-0.947	22.983	-0.081	-0.081	0.000	0.000	0.000	0.000
159	A	168	LEU	0	-0.020	-0.033	21.417	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	169	ASP	-1	-0.884	-0.926	21.051	-0.147	-0.147	0.000	0.000	0.000	0.000
161	A	170	PHE	0	-0.041	-0.023	17.296	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	171	MET	0	-0.066	-0.035	15.044	0.008	0.008	0.000	0.000	0.000	0.000
163	A	172	GLU	-1	-0.801	-0.903	16.279	-0.371	-0.371	0.000	0.000	0.000	0.000
164	A	173	THR	0	-0.060	-0.031	17.677	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	174	HIS	0	-0.048	-0.019	13.388	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.070	-0.043	12.159	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.008	-0.016	13.107	-0.077	-0.077	0.000	0.000	0.000	0.000
168	A	177	GLU	-1	-0.960	-0.952	10.134	-0.700	-0.700	0.000	0.000	0.000	0.000
169	A	178	ALA	0	-0.055	-0.030	10.776	-0.220	-0.220	0.000	0.000	0.000	0.000
170	A	179	GLU	-1	-0.747	-0.874	11.738	-0.533	-0.533	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.814	0.882	13.803	0.471	0.471	0.000	0.000	0.000	0.000
172	A	181	VAL	0	0.010	0.004	17.298	0.061	0.061	0.000	0.000	0.000	0.000
173	A	182	GLU	-1	-0.830	-0.902	10.978	-1.106	-1.106	0.000	0.000	0.000	0.000
174	A	183	MET	0	-0.065	-0.015	15.145	0.081	0.081	0.000	0.000	0.000	0.000
175	A	184	ALA	0	0.020	-0.001	16.098	0.064	0.064	0.000	0.000	0.000	0.000
176	A	185	VAL	0	0.014	-0.003	17.743	0.045	0.045	0.000	0.000	0.000	0.000
177	A	186	ALA	0	-0.009	-0.010	15.466	0.044	0.044	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.001	-0.006	17.502	0.052	0.052	0.000	0.000	0.000	0.000
179	A	188	ALA	0	0.005	0.023	20.205	0.030	0.030	0.000	0.000	0.000	0.000
180	A	189	VAL	0	-0.038	-0.024	19.804	0.024	0.024	0.000	0.000	0.000	0.000
181	A	190	LEU	0	-0.074	-0.022	16.679	0.032	0.032	0.000	0.000	0.000	0.000
182	A	191	PHE	0	0.085	0.022	19.215	0.030	0.030	0.000	0.000	0.000	0.000
183	A	192	GLN	0	0.027	0.013	23.563	0.021	0.021	0.000	0.000	0.000	0.000
184	A	193	PRO	0	-0.022	-0.021	24.248	0.009	0.009	0.000	0.000	0.000	0.000
185	A	194	VAL	0	0.016	0.006	24.186	0.008	0.008	0.000	0.000	0.000	0.000
186	A	195	LEU	0	0.076	0.044	26.366	0.007	0.007	0.000	0.000	0.000	0.000
187	A	196	ARG	1	0.953	0.988	29.110	0.006	0.006	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.063	-0.034	29.819	0.002	0.002	0.000	0.000	0.000	0.000
189	A	198	LEU	0	0.029	0.011	28.699	0.003	0.003	0.000	0.000	0.000	0.000
190	A	199	HIS	0	0.023	0.022	32.426	0.001	0.001	0.000	0.000	0.000	0.000
191	A	200	ARG	1	0.914	0.940	34.753	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	201	LEU	0	0.023	0.020	34.320	0.001	0.001	0.000	0.000	0.000	0.000
193	A	202	ALA	0	0.020	0.018	36.545	0.001	0.001	0.000	0.000	0.000	0.000
194	A	203	GLN	0	-0.003	-0.004	38.237	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.965	-0.962	40.042	0.026	0.026	0.000	0.000	0.000	0.000
196	A	205	GLU	-1	-0.795	-0.887	40.227	0.024	0.024	0.000	0.000	0.000	0.000
197	A	206	GLU	-1	-0.803	-0.894	42.046	0.003	0.003	0.000	0.000	0.000	0.000
198	A	207	SER	0	-0.056	-0.052	44.165	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	208	ALA	0	-0.014	-0.003	45.228	0.000	0.000	0.000	0.000	0.000	0.000
200	A	209	ARG	1	0.743	0.859	41.924	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	210	ARG	1	0.795	0.884	46.838	0.002	0.002	0.000	0.000	0.000	0.000
202	A	211	TYR	0	-0.054	-0.035	47.964	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	212	GLY	0	0.015	0.038	49.990	0.000	0.000	0.000	0.000	0.000	0.000
204	A	213	ILE	0	-0.047	-0.034	45.474	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	214	GLU	-1	-0.962	-0.971	48.338	0.026	0.026	0.000	0.000	0.000	0.000
206	A	215	LEU	0	-0.049	-0.020	44.297	0.000	0.000	0.000	0.000	0.000	0.000
207	A	216	GLU	-1	-0.968	-0.984	48.560	0.029	0.029	0.000	0.000	0.000	0.000

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