FMO DATABASE

FMODB ID: 2K18R

Calculation Name: 1X1P-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1X1P

Chain ID: A

ChEMBL ID:

UniProt ID: O74035

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	212
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2353860.94749
FMO2-HF: Nuclear repulsion	2273710.06248
FMO2-HF: Total energy	-80150.88501
FMO2-MP2: Total energy	-80390.310228

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.
-12.147	-11.055	25.71	-10.353	-16.445	-0.07

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 : -0.041 / q_NPA : -0.022

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	0.055	0.035	2.850	-0.428	-0.021	4.166	-1.373	-3.199	0.003
4	A	4	ALA	0	0.029	0.001	5.633	-0.729	-0.724	0.000	-0.012	0.007	0.000
5	A	5	GLY	0	-0.035	-0.008	9.243	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.058	-0.022	12.365	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.792	-0.904	15.657	0.157	0.157	0.000	0.000	0.000	0.000
8	A	8	GLH	0	-0.078	-0.066	19.175	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.033	0.023	22.767	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.063	-0.060	25.572	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.976	0.981	27.157	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.109	0.055	29.030	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.096	-0.040	30.921	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.037	0.010	33.957	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.001	-0.002	36.957	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.009	-0.016	34.652	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.002	0.002	30.187	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.003	0.007	25.660	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.018	0.002	23.883	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.016	0.005	20.022	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.046	-0.019	19.331	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.038	0.022	14.907	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.041	-0.023	12.382	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.031	0.008	7.951	0.083	0.083	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.001	0.004	6.919	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.846	-0.917	3.172	-4.273	-2.862	0.058	-0.686	-0.783	-0.006
27	A	27	GLU	-1	-0.861	-0.946	1.990	-8.740	-11.721	15.948	-5.373	-7.593	-0.040
28	A	28	ASN	0	-0.059	-0.026	3.541	0.428	0.706	0.016	0.045	-0.338	0.000
29	A	29	SER	0	-0.034	-0.037	6.543	0.356	0.356	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.003	0.024	6.243	0.270	0.270	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.031	0.007	8.017	0.195	0.195	0.000	0.000	0.000	0.000
32	A	32	LYS	1	1.005	1.005	11.230	0.409	0.409	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.029	0.019	10.789	0.062	0.062	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.793	-0.880	13.482	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.976	-0.982	14.935	-0.262	-0.262	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.046	-0.016	16.461	0.022	0.022	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.778	0.887	18.462	0.131	0.131	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.031	0.017	15.618	0.015	0.015	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.844	0.914	15.558	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.925	-0.942	19.867	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.029	-0.008	21.519	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.840	0.910	23.325	-0.068	-0.068	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.827	0.900	25.401	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.014	0.026	24.507	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.033	0.031	28.543	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.075	0.038	29.686	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LYS	1	1.027	0.989	29.427	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.905	0.946	28.467	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.891	0.947	24.465	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.862	-0.929	24.649	0.060	0.060	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.880	0.940	25.248	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.112	0.055	19.697	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.010	0.010	20.639	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.014	-0.014	20.574	0.019	0.019	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.935	-0.969	19.804	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.017	-0.020	15.493	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.042	-0.021	15.713	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.032	0.003	16.455	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.056	-0.038	12.599	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.093	-0.030	11.276	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.784	-0.886	7.181	0.138	0.138	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.818	-0.925	10.348	0.607	0.607	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.050	-0.038	12.827	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.000	0.010	15.680	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.022	-0.010	18.657	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.003	-0.007	21.881	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.927	-0.967	24.016	0.114	0.114	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.036	-0.017	25.529	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.040	-0.024	29.332	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.021	-0.003	32.029	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.842	-0.918	32.352	0.094	0.094	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.092	-0.050	35.083	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.016	-0.039	38.457	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.059	0.050	39.961	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.049	-0.010	35.655	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.835	0.939	30.971	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.885	-0.956	34.894	0.057	0.057	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.060	-0.018	34.922	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	0.051	0.019	29.937	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.013	0.000	31.141	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.004	-0.004	25.993	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.882	-0.959	25.979	0.090	0.090	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.041	-0.015	26.449	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.893	-0.911	22.495	0.158	0.158	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.075	0.043	19.607	0.020	0.020	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.900	-0.944	20.384	0.160	0.160	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.032	-0.046	21.993	0.015	0.015	0.000	0.000	0.000	0.000
88	A	88	PHE	0	0.031	0.009	17.248	0.020	0.020	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.033	0.031	17.133	0.033	0.033	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.830	0.917	17.925	-0.140	-0.140	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.033	0.019	18.470	0.016	0.016	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.081	0.040	12.203	0.033	0.033	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.067	-0.029	14.983	0.076	0.076	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.104	-0.061	16.922	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.063	-0.011	12.263	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.877	0.943	14.231	-0.396	-0.396	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.029	-0.028	8.336	0.055	0.055	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.882	0.958	9.661	-0.635	-0.635	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.031	-0.011	6.593	0.376	0.376	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.817	-0.918	2.228	0.564	1.705	5.142	-2.769	-3.513	-0.025
101	A	101	VAL	0	0.009	0.003	2.546	-1.331	-0.537	0.380	-0.183	-0.991	-0.002
102	A	102	ILE	0	-0.025	-0.022	5.152	0.304	0.341	0.000	-0.002	-0.035	0.000
103	A	103	TYR	0	-0.009	-0.011	6.558	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.001	-0.038	11.319	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.861	-0.946	14.855	0.132	0.132	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.038	-0.009	18.358	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.033	0.001	20.451	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.978	-1.002	24.181	0.070	0.070	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.021	0.011	22.443	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.913	-0.985	22.798	0.072	0.072	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.869	-0.944	18.686	0.099	0.099	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.907	-0.955	17.542	0.071	0.071	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.910	0.961	18.183	-0.080	-0.080	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.008	-0.006	17.499	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.019	-0.002	14.002	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.936	0.997	15.078	-0.082	-0.082	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.921	-0.989	16.935	0.118	0.118	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.053	-0.029	14.484	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.027	0.010	13.656	0.022	0.022	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.962	-0.982	14.432	0.128	0.128	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.877	0.939	17.493	-0.166	-0.166	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.044	-0.005	11.955	0.008	0.008	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.037	-0.021	15.926	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.035	-0.044	9.619	0.023	0.023	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.982	-0.980	8.809	0.088	0.088	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.079	0.027	7.317	0.082	0.082	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.959	-0.955	5.957	0.094	0.094	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.015	-0.006	7.714	0.181	0.181	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.004	0.004	9.797	-0.084	-0.084	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.000	-0.006	12.014	0.054	0.054	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.915	0.952	15.223	-0.128	-0.128	0.000	0.000	0.000	0.000
132	A	132	HIS	0	0.028	0.032	18.365	0.016	0.016	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.908	0.969	20.804	-0.061	-0.061	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.075	0.051	15.887	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.830	-0.910	16.733	0.112	0.112	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.888	-0.947	18.586	0.042	0.042	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.086	-0.029	15.085	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	138	PHE	0	0.047	-0.002	11.125	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.048	0.021	11.917	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.058	0.049	9.664	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.040	0.019	12.184	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.028	-0.003	14.705	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.017	-0.033	14.518	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.014	0.015	15.203	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.026	0.017	17.132	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.067	-0.036	19.350	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.000	-0.005	17.625	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.038	0.019	21.415	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.898	0.943	23.424	-0.079	-0.079	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.052	-0.019	24.312	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.046	0.030	24.618	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.907	0.963	27.296	-0.088	-0.088	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.905	-0.979	29.312	0.061	0.061	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.854	0.927	26.856	-0.081	-0.081	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.041	0.029	31.673	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.007	-0.007	33.536	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.976	-0.986	34.895	0.039	0.039	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.958	0.965	35.806	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.005	0.009	37.061	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.894	0.969	38.314	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.988	-0.991	39.368	0.044	0.044	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.981	-0.978	42.690	0.049	0.049	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.062	-0.039	43.051	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.004	0.009	45.172	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.907	-0.962	42.064	0.040	0.040	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.063	0.034	39.325	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	GLY	0	-0.044	-0.035	40.797	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.095	-0.075	35.287	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.047	0.029	35.602	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.002	0.019	30.755	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.090	0.051	36.562	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.006	-0.007	37.503	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.825	-0.885	38.534	0.038	0.038	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.037	0.010	40.427	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.903	0.937	39.347	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.002	0.012	40.047	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.821	0.908	42.838	-0.040	-0.040	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.034	0.021	45.130	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.026	-0.008	43.577	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.009	-0.007	42.606	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.907	-0.953	46.852	0.032	0.032	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.066	-0.046	49.877	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.044	0.036	48.558	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	TYR	0	0.047	0.025	50.225	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.857	0.924	52.187	-0.029	-0.029	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-1.009	-0.998	54.365	0.029	0.029	0.000	0.000	0.000	0.000
187	A	187	HIS	1	0.874	0.941	51.784	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	188	GLY	0	-0.025	0.003	54.824	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.959	-0.981	50.640	0.044	0.044	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.029	-0.028	46.208	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	PRO	0	0.015	0.020	44.539	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.070	0.022	44.316	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.046	-0.013	40.329	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.022	-0.007	39.782	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.974	0.992	35.885	-0.084	-0.084	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.903	0.946	41.266	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.004	-0.026	42.445	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.066	-0.023	41.501	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	GLY	0	0.079	0.041	42.154	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.036	-0.051	42.913	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.057	-0.009	42.487	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.035	0.007	44.936	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.099	-0.013	46.689	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.011	0.001	49.009	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	ALA	0	0.034	0.019	52.750	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.062	-0.036	54.785	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.066	0.033	58.414	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	-0.001	0.010	56.818	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.029	-0.026	50.581	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.038	0.008	49.786	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.066	0.008	45.040	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ALA	-1	-0.776	-0.849	44.022	0.047	0.047	0.000	0.000	0.000	0.000

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