FMO DATABASE

FMODB ID: KG573

Calculation Name: 3DQP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DQP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CGI7

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:

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2630484.297584
FMO2-HF: Nuclear repulsion	2545899.982438
FMO2-HF: Total energy	-84584.315146
FMO2-MP2: Total energy	-84832.592772

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: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.
-18.931	-9.217	13.888	-7.518	-16.083	-0.031

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 : 0.018 / q_NPA : 0.010

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	ILE	0	0.046	0.025	2.347	-0.837	1.564	2.065	-1.133	-3.332	0.001
4	A	4	PHE	0	0.013	0.000	4.646	-0.733	-0.665	-0.001	-0.018	-0.049	0.000
5	A	5	ILE	0	-0.007	0.001	7.903	0.231	0.231	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.053	0.024	10.787	-0.194	-0.194	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.033	-0.003	14.321	0.025	0.025	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.005	-0.012	14.200	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.047	-0.030	15.702	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.020	0.017	18.917	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.814	0.867	19.392	-0.217	-0.217	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.086	0.041	16.307	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.042	0.031	15.020	0.062	0.062	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.853	0.928	14.862	-0.217	-0.217	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.020	0.019	16.520	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.016	0.010	10.320	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.008	-0.007	11.137	0.103	0.103	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.970	0.992	12.552	-0.349	-0.349	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.046	-0.036	12.509	0.055	0.055	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.044	0.006	6.697	0.027	0.027	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.077	-0.029	9.222	0.040	0.040	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.082	-0.035	11.665	-0.088	-0.088	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.034	-0.019	6.795	0.194	0.194	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.903	-0.952	5.311	0.365	0.365	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.017	-0.022	2.500	-5.341	-3.185	4.541	-1.831	-4.865	0.002
26	A	26	GLN	0	-0.021	-0.003	3.643	-1.399	-0.671	0.001	-0.236	-0.494	0.001
27	A	27	ILE	0	0.022	0.004	5.263	-0.145	-0.145	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.026	-0.026	6.650	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.024	0.008	9.814	0.178	0.178	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.044	0.026	12.450	-0.097	-0.097	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.051	-0.033	14.847	0.036	0.036	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.970	1.008	18.423	-0.176	-0.176	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.848	0.922	21.963	-0.138	-0.138	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.069	0.031	18.620	0.017	0.017	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.800	-0.900	19.981	0.127	0.127	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.067	-0.038	22.121	0.010	0.010	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.012	-0.006	15.445	0.029	0.029	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.057	-0.014	16.611	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.012	-0.003	16.774	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.072	0.016	13.819	0.021	0.021	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.015	0.002	13.548	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.010	0.003	7.541	-0.198	-0.198	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.004	0.010	9.328	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.918	0.963	10.467	0.203	0.203	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.004	0.009	12.801	0.056	0.056	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.006	-0.003	12.949	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.011	0.001	15.880	0.054	0.054	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.050	0.007	15.947	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.860	-0.942	18.611	0.177	0.177	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.002	0.019	19.828	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.833	-0.917	21.774	0.140	0.140	0.000	0.000	0.000	0.000
52	A	52	TRP	0	-0.049	-0.004	19.245	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.016	-0.022	23.566	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	PRO	0	0.056	0.019	20.527	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.783	-0.888	19.952	0.104	0.104	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.896	-0.912	20.833	0.089	0.089	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.066	-0.020	17.646	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.046	0.017	16.138	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.890	0.957	15.790	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.071	-0.041	15.187	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.035	-0.016	11.773	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.055	0.030	10.771	0.027	0.027	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.017	0.010	9.323	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.080	-0.015	6.383	-0.504	-0.504	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.782	-0.878	2.207	-6.972	-3.896	4.007	-3.268	-3.814	-0.033
66	A	66	ALA	0	-0.003	-0.006	3.453	-0.036	0.710	0.558	-0.265	-1.039	0.000
67	A	67	ILE	0	-0.033	-0.004	5.111	-0.677	-0.673	0.000	-0.009	0.005	0.000
68	A	68	ILE	0	0.024	0.013	6.507	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.019	0.032	9.800	-0.196	-0.196	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.018	-0.001	13.269	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.071	-0.053	15.661	-0.078	-0.078	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.050	0.029	18.553	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.078	-0.064	22.093	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.005	-0.008	25.278	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.018	0.001	27.225	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.896	0.954	29.106	-0.154	-0.154	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.008	-0.017	27.939	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.036	0.034	27.169	0.011	0.011	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.055	0.025	26.908	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.885	0.913	27.272	-0.127	-0.127	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.028	-0.007	22.472	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.805	-0.895	22.403	0.268	0.268	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.005	0.023	22.533	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.009	0.000	23.020	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.028	-0.005	22.066	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.020	-0.006	18.599	0.026	0.026	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.051	0.014	18.363	0.027	0.027	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.778	0.895	19.946	-0.179	-0.179	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.016	0.004	13.801	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.040	0.014	15.491	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.026	-0.003	16.490	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.054	-0.031	16.553	-0.028	-0.028	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.006	0.001	12.354	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.804	-0.900	13.921	0.139	0.139	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.779	0.872	16.161	-0.140	-0.140	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.063	-0.031	13.359	-0.038	-0.038	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.984	-0.976	13.088	-0.077	-0.077	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.046	-0.012	7.933	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.845	0.888	9.273	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.860	0.938	4.095	-0.388	-0.220	-0.001	-0.015	-0.152	0.000
101	A	101	PHE	0	0.011	-0.001	7.231	0.426	0.426	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.020	0.013	6.497	-0.177	-0.177	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.017	-0.007	10.407	0.044	0.044	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.002	0.014	14.064	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.051	-0.074	16.277	-0.044	-0.044	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.042	-0.030	19.642	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.050	0.030	22.526	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	108	PHE	0	0.053	0.028	24.253	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.023	-0.004	21.808	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.000	-0.009	21.169	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.026	-0.021	25.272	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.053	0.018	28.433	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.889	-0.948	30.558	0.104	0.104	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.814	0.908	28.787	-0.119	-0.119	0.000	0.000	0.000	0.000
115	A	115	TRP	0	-0.107	-0.039	28.087	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.010	-0.005	33.017	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.025	0.010	35.764	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.039	0.000	37.152	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.010	0.001	34.644	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.049	0.018	29.007	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.904	-0.944	33.595	0.101	0.101	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.035	-0.012	35.225	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.031	-0.008	29.318	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.901	0.957	31.007	-0.101	-0.101	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.864	-0.934	31.862	0.124	0.124	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.059	-0.045	23.284	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.005	-0.031	26.601	0.015	0.015	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.006	0.014	27.669	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.038	-0.022	26.461	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.884	0.937	19.438	-0.336	-0.336	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.006	-0.002	23.246	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.012	-0.014	24.668	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.003	0.002	20.923	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.738	-0.824	19.813	0.308	0.308	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.033	-0.006	20.747	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.025	0.020	20.299	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.033	0.004	14.456	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.055	-0.043	17.903	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.858	0.933	19.460	-0.133	-0.133	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.967	-0.976	21.491	0.084	0.084	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.077	-0.023	16.886	0.020	0.020	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.042	-0.025	16.883	-0.032	-0.032	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.014	-0.001	12.187	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.814	-0.894	8.924	-0.039	-0.039	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.011	-0.004	9.210	0.131	0.131	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.007	0.001	10.108	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.027	0.001	11.956	0.104	0.104	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.024	0.018	14.077	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.044	-0.049	15.910	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.000	-0.003	18.567	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.061	0.037	21.201	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.039	-0.025	24.226	0.018	0.018	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.007	0.001	21.129	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.034	-0.034	24.894	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.848	-0.915	24.769	0.257	0.257	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.905	-0.924	26.246	0.173	0.173	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.941	-0.982	24.513	0.252	0.252	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.053	-0.013	20.538	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.016	-0.022	22.588	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.026	-0.010	19.530	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.055	-0.021	20.038	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.014	-0.010	17.394	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.818	-0.895	21.730	0.134	0.134	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.012	-0.011	17.546	0.022	0.022	0.000	0.000	0.000	0.000
165	A	165	ASN	0	0.000	0.001	19.089	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.739	-0.847	22.436	0.139	0.139	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.854	-0.920	25.559	0.115	0.115	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.025	0.001	26.690	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.039	-0.008	26.398	0.020	0.020	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.010	-0.012	26.912	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.006	-0.003	26.299	0.012	0.012	0.000	0.000	0.000	0.000
172	A	172	ASN	0	0.012	-0.005	22.039	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.041	0.027	22.418	0.020	0.020	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.006	-0.022	19.468	0.035	0.035	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.004	0.006	18.513	0.055	0.055	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.638	-0.792	17.461	0.363	0.363	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.018	0.005	16.602	0.041	0.041	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.066	-0.035	14.327	0.082	0.082	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.772	-0.872	12.848	0.806	0.806	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.003	-0.010	12.471	0.035	0.035	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.029	-0.019	9.838	0.038	0.038	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.815	0.906	8.285	-0.601	-0.601	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.826	-0.899	7.451	0.694	0.694	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.011	0.005	8.076	-0.159	-0.159	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.051	-0.019	2.698	-0.053	-0.549	2.672	-0.424	-1.753	0.000
186	A	186	MET	0	-0.040	0.002	3.404	-2.506	-1.667	0.047	-0.319	-0.567	-0.002
187	A	187	THR	0	-0.032	-0.010	5.273	-0.233	-0.209	-0.001	0.000	-0.023	0.000
188	A	188	ASP	-1	-0.839	-0.917	5.551	-1.238	-1.238	0.000	0.000	0.000	0.000
189	A	189	HIS	0	-0.027	-0.011	7.865	0.093	0.093	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.008	-0.011	8.975	0.103	0.103	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.022	0.016	6.812	0.118	0.118	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.015	-0.008	10.673	-0.041	-0.041	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.776	0.900	13.388	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.001	-0.005	14.650	0.057	0.057	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.008	0.001	13.669	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.026	0.017	17.588	0.034	0.034	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.018	0.003	18.025	0.016	0.016	0.000	0.000	0.000	0.000
198	A	198	HIS	1	0.817	0.885	20.873	-0.182	-0.182	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.010	-0.031	22.794	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	GLY	0	-0.073	-0.039	24.350	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.869	0.924	25.513	-0.133	-0.133	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.044	0.037	20.897	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.032	0.033	19.200	0.027	0.027	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.019	0.004	14.090	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.824	0.895	10.565	-0.291	-0.291	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.864	-0.932	14.943	0.101	0.101	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.007	-0.003	17.916	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.012	-0.005	11.750	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.956	-0.973	15.294	0.015	0.015	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.042	-0.035	16.251	-0.029	-0.029	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.019	-0.005	14.876	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.054	-0.045	14.234	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.977	-0.974	17.571	0.028	0.028	0.000	0.000	0.000	0.000
214	A	214	HIS	0	0.009	-0.013	20.791	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	215	HIS	0	-0.040	0.018	14.813	0.018	0.018	0.000	0.000	0.000	0.000
216	A	216	HIS	0	-0.040	-0.031	18.815	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.023	0.008	14.336	0.016	0.016	0.000	0.000	0.000	0.000
218	A	218	HIS	0	-0.014	-0.016	17.258	0.008	0.008	0.000	0.000	0.000	0.000
219	A	219	HIS	0	-0.013	0.009	17.959	-0.013	-0.013	0.000	0.000	0.000	0.000

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