FMO DATABASE

FMODB ID: JQ4G9

Calculation Name: 5JZM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JZM

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3917243.464964
FMO2-HF: Nuclear repulsion	3808683.242369
FMO2-HF: Total energy	-108560.222594
FMO2-MP2: Total energy	-108875.381254

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:5:MET)

Summations of interaction energy for fragment #1(A:5: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.
-7.222	-1.15	0.886	-2.734	-4.223	0.007

Interaction energy analysis for fragmet #1(A:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.002

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	7	ASP	-1	-0.836	-0.909	2.613	-3.095	1.183	0.405	-2.153	-2.529	0.009
4	A	8	LYS	1	0.953	0.968	4.268	-1.077	-0.976	0.000	-0.024	-0.077	0.000
5	A	9	HIS	0	-0.048	-0.021	6.994	-0.360	-0.360	0.000	0.000	0.000	0.000
6	A	10	PRO	0	0.004	0.005	7.730	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.026	-0.007	7.527	0.120	0.120	0.000	0.000	0.000	0.000
8	A	12	PRO	0	-0.019	-0.008	9.605	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.781	-0.868	12.691	0.106	0.106	0.000	0.000	0.000	0.000
10	A	14	PRO	0	-0.041	-0.042	14.349	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.078	-0.034	17.240	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.924	-0.950	19.324	0.056	0.056	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.897	-0.944	19.381	0.138	0.138	0.000	0.000	0.000	0.000
14	A	18	ASN	0	-0.079	-0.042	18.831	0.002	0.002	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.053	0.038	17.950	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	20	PHE	0	-0.036	-0.026	12.751	0.030	0.030	0.000	0.000	0.000	0.000
17	A	21	PHE	0	0.002	-0.001	11.060	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	22	PRO	0	0.014	0.013	10.512	0.024	0.024	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.023	-0.001	6.919	-0.054	-0.054	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.020	0.006	2.707	-1.018	-0.326	0.298	-0.319	-0.671	-0.002
21	A	25	TYR	0	-0.019	-0.011	4.637	-0.623	-0.268	-0.001	-0.044	-0.310	0.000
22	A	26	SER	0	0.007	-0.006	5.685	-0.183	-0.183	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.016	0.008	6.645	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	28	SER	0	-0.092	-0.037	3.099	-1.151	-0.591	0.185	-0.190	-0.555	0.000
25	A	29	GLN	0	-0.038	-0.014	4.929	0.405	0.491	-0.001	-0.004	-0.081	0.000
26	A	30	PHE	0	-0.025	-0.014	7.801	0.187	0.187	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.087	-0.036	8.331	0.244	0.244	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.057	0.025	8.364	-0.196	-0.196	0.000	0.000	0.000	0.000
29	A	33	SER	0	-0.032	-0.013	9.468	0.076	0.076	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.898	0.942	10.931	0.296	0.296	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.026	-0.032	13.729	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.905	-0.956	16.497	-0.280	-0.280	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.041	-0.015	18.669	0.018	0.018	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.049	-0.033	21.837	0.006	0.006	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.045	0.010	24.661	0.003	0.003	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.005	0.012	27.605	0.006	0.006	0.000	0.000	0.000	0.000
37	A	41	HIS	0	-0.050	-0.034	28.690	0.011	0.011	0.000	0.000	0.000	0.000
38	A	42	TYR	0	-0.004	-0.032	30.675	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	43	PRO	0	-0.008	-0.007	35.864	0.004	0.004	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.056	-0.033	38.790	0.003	0.003	0.000	0.000	0.000	0.000
41	A	45	PRO	0	0.017	0.036	37.738	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	46	TYR	0	0.064	0.048	39.625	0.004	0.004	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.039	-0.036	40.916	0.000	0.000	0.000	0.000	0.000	0.000
44	A	48	GLY	0	-0.025	-0.020	43.512	0.002	0.002	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.028	-0.012	43.285	0.002	0.002	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.863	0.923	44.306	0.031	0.031	0.000	0.000	0.000	0.000
47	A	51	TRP	0	-0.047	-0.029	41.696	0.000	0.000	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.882	0.931	38.862	0.027	0.027	0.000	0.000	0.000	0.000
49	A	53	ILE	0	-0.010	-0.006	34.052	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.016	0.020	35.830	0.001	0.001	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.019	-0.014	29.616	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.013	0.008	32.404	0.006	0.006	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.001	-0.002	28.916	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.011	-0.002	26.104	0.004	0.004	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.819	-0.881	27.602	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.777	-0.879	25.434	0.018	0.018	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.811	0.894	19.207	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	62	TYR	0	-0.068	-0.054	18.882	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.033	0.009	21.620	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	64	MET	0	-0.039	-0.006	21.995	0.005	0.005	0.000	0.000	0.000	0.000
61	A	65	MET	0	-0.055	-0.001	19.450	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.864	-0.958	22.887	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.037	-0.013	19.086	0.004	0.004	0.000	0.000	0.000	0.000
64	A	68	GLY	0	-0.012	-0.010	22.951	0.013	0.013	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.058	-0.030	18.299	0.003	0.003	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.068	0.029	19.926	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	71	PHE	0	-0.016	-0.038	14.865	0.007	0.007	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.041	-0.023	15.796	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	73	THR	0	-0.034	-0.034	16.633	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.043	0.002	19.131	0.016	0.016	0.000	0.000	0.000	0.000
71	A	75	ASN	0	-0.036	-0.030	22.087	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	76	HIS	0	0.124	0.046	15.273	0.032	0.032	0.000	0.000	0.000	0.000
73	A	77	PRO	0	-0.027	0.006	17.102	0.005	0.005	0.000	0.000	0.000	0.000
74	A	78	VAL	0	0.046	0.015	15.911	0.010	0.010	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.779	-0.887	19.127	-0.179	-0.179	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.012	-0.021	21.818	0.016	0.016	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.014	-0.029	20.886	0.010	0.010	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.012	0.008	20.223	0.008	0.008	0.000	0.000	0.000	0.000
79	A	83	PRO	0	-0.001	-0.002	23.760	0.007	0.007	0.000	0.000	0.000	0.000
80	A	84	MET	0	-0.008	0.008	26.827	0.007	0.007	0.000	0.000	0.000	0.000
81	A	85	TYR	0	0.020	0.005	25.444	0.007	0.007	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.005	0.012	25.747	0.016	0.016	0.000	0.000	0.000	0.000
83	A	87	LEU	0	0.004	0.003	29.576	0.006	0.006	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.854	-0.916	30.632	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.894	0.951	29.757	0.072	0.072	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.013	0.001	33.024	0.002	0.002	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.005	0.003	35.502	0.003	0.003	0.000	0.000	0.000	0.000
88	A	92	PHE	0	-0.049	-0.017	35.595	0.004	0.004	0.000	0.000	0.000	0.000
89	A	93	SER	0	-0.002	0.000	35.150	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	PHE	0	-0.038	-0.027	31.705	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.756	-0.823	34.933	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.038	-0.035	29.838	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.026	0.021	33.630	0.005	0.005	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.034	-0.019	30.871	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.022	0.006	33.834	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	SER	0	-0.042	-0.064	32.951	0.003	0.003	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.024	0.018	35.200	0.003	0.003	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.052	-0.009	31.052	0.005	0.005	0.000	0.000	0.000	0.000
99	A	103	PRO	0	-0.004	-0.013	28.203	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.042	0.029	25.813	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.750	0.884	23.379	0.004	0.004	0.000	0.000	0.000	0.000
102	A	106	PHE	0	-0.004	0.001	20.114	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.762	-0.872	16.724	-0.136	-0.136	0.000	0.000	0.000	0.000
104	A	108	TRP	0	-0.025	-0.039	16.676	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	109	TRP	0	-0.051	-0.017	11.607	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.035	0.018	11.545	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	111	MET	0	-0.067	-0.018	13.549	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	112	PRO	0	0.001	0.014	12.994	0.016	0.016	0.000	0.000	0.000	0.000
109	A	113	ARG	1	0.926	0.932	12.786	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.900	-0.944	12.446	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.785	-0.864	15.073	-0.175	-0.175	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.025	0.014	17.606	0.018	0.018	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.892	-0.941	21.022	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	118	VAL	0	0.007	0.000	19.193	0.011	0.011	0.000	0.000	0.000	0.000
115	A	119	ASN	0	-0.084	-0.069	17.510	0.027	0.027	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.008	0.013	21.605	0.013	0.013	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.008	0.010	24.774	0.007	0.007	0.000	0.000	0.000	0.000
118	A	122	TYR	0	0.023	0.004	23.059	0.011	0.011	0.000	0.000	0.000	0.000
119	A	123	SER	0	-0.036	-0.031	25.022	0.011	0.011	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.822	0.925	26.959	0.047	0.047	0.000	0.000	0.000	0.000
121	A	125	TYR	0	0.057	0.017	28.454	0.003	0.003	0.000	0.000	0.000	0.000
122	A	126	GLN	0	0.000	0.011	26.733	0.003	0.003	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.043	-0.036	28.488	0.002	0.002	0.000	0.000	0.000	0.000
124	A	128	SER	0	0.043	0.028	31.737	0.002	0.002	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.041	0.010	26.935	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.886	0.944	24.389	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	131	GLN	0	-0.052	-0.025	30.015	0.004	0.004	0.000	0.000	0.000	0.000
128	A	132	PRO	0	-0.016	0.025	31.890	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	133	LEU	0	0.032	0.009	34.311	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	LYS	1	0.989	0.993	36.452	0.006	0.006	0.000	0.000	0.000	0.000
131	A	135	LEU	0	0.001	-0.011	36.827	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.028	0.004	39.305	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.846	-0.915	42.399	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.045	-0.027	39.259	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	139	ILE	0	-0.055	-0.032	41.523	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.996	-0.984	44.523	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	141	THR	0	-0.068	-0.033	46.431	0.000	0.000	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.019	0.001	43.637	0.000	0.000	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.019	0.001	42.135	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.021	0.002	46.031	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.959	-0.999	48.638	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.923	-0.940	50.599	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	147	SER	0	-0.051	-0.020	44.679	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.814	-0.894	44.380	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	149	TYR	0	-0.079	-0.059	39.179	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	150	ILE	0	-0.008	-0.012	38.993	0.001	0.001	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.010	-0.010	38.035	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.010	0.009	35.017	0.003	0.003	0.000	0.000	0.000	0.000
149	A	153	PHE	0	-0.055	-0.037	26.556	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.036	0.014	29.822	0.005	0.005	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.001	0.008	25.199	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.061	0.037	24.179	0.007	0.007	0.000	0.000	0.000	0.000
153	A	157	GLY	0	0.042	0.032	20.906	0.006	0.006	0.000	0.000	0.000	0.000
154	A	158	HIS	1	0.847	0.903	19.052	0.164	0.164	0.000	0.000	0.000	0.000
155	A	159	GLY	0	0.061	0.036	22.841	0.012	0.012	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.024	-0.006	24.545	0.009	0.009	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.040	-0.026	24.517	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	MET	0	-0.017	0.015	24.218	0.007	0.007	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.051	0.037	29.183	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.028	-0.043	30.506	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	PRO	0	-0.046	-0.035	31.193	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.903	-0.929	34.264	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	167	SER	0	0.032	0.045	36.776	0.004	0.004	0.000	0.000	0.000	0.000
164	A	168	GLN	0	0.018	-0.025	38.296	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.909	-0.955	39.645	-0.017	-0.017	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.031	-0.001	35.654	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.921	0.996	38.819	0.027	0.027	0.000	0.000	0.000	0.000
168	A	172	ALA	0	0.017	0.014	41.652	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	VAL	0	0.014	0.005	38.533	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.000	-0.003	36.773	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	GLN	0	-0.050	-0.049	40.896	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	TRP	0	-0.058	-0.027	41.040	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.028	0.003	40.924	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	MET	0	-0.005	0.003	42.243	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.907	0.966	44.390	0.028	0.028	0.000	0.000	0.000	0.000
176	A	180	GLN	0	-0.021	-0.016	46.153	0.000	0.000	0.000	0.000	0.000	0.000
177	A	181	ASN	0	-0.035	-0.005	45.070	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	182	LYS	1	0.878	0.941	41.496	0.039	0.039	0.000	0.000	0.000	0.000
179	A	183	PHE	0	-0.012	-0.011	37.227	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	184	ILE	0	-0.003	0.007	35.058	0.002	0.002	0.000	0.000	0.000	0.000
181	A	185	ILE	0	0.005	0.006	30.577	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.011	-0.010	29.474	0.002	0.002	0.000	0.000	0.000	0.000
183	A	187	LEU	0	0.014	0.001	23.498	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	188	CYS	0	-0.077	-0.018	21.043	0.004	0.004	0.000	0.000	0.000	0.000
185	A	189	HIS	1	0.817	0.868	21.459	0.158	0.158	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.001	0.024	25.752	0.011	0.011	0.000	0.000	0.000	0.000
187	A	191	PRO	0	0.020	-0.002	28.147	0.009	0.009	0.000	0.000	0.000	0.000
188	A	192	ALA	0	0.026	0.022	29.383	0.006	0.006	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.008	0.004	31.192	0.007	0.007	0.000	0.000	0.000	0.000
190	A	194	PHE	0	-0.032	-0.030	33.341	0.004	0.004	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.005	-0.003	33.347	0.003	0.003	0.000	0.000	0.000	0.000
192	A	196	ALA	0	0.036	0.042	36.829	0.004	0.004	0.000	0.000	0.000	0.000
193	A	197	VAL	0	-0.094	-0.056	38.679	0.004	0.004	0.000	0.000	0.000	0.000
194	A	198	GLY	0	-0.033	-0.013	40.660	0.003	0.003	0.000	0.000	0.000	0.000
195	A	199	ASP	-1	-0.908	-0.959	42.221	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.918	-0.940	44.745	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	201	PRO	0	-0.009	-0.006	44.178	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.014	-0.017	41.845	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	203	PHE	0	0.020	0.003	39.248	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.004	0.012	41.320	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.043	-0.019	42.285	0.001	0.001	0.000	0.000	0.000	0.000
202	A	206	TYR	0	-0.079	-0.034	38.671	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	207	LYS	1	0.909	0.967	36.560	0.074	0.074	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.018	-0.012	32.195	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	VAL	0	-0.021	0.008	28.157	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.010	-0.011	27.301	0.005	0.005	0.000	0.000	0.000	0.000
207	A	211	PHE	0	-0.024	-0.013	18.787	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.046	0.020	22.811	0.013	0.013	0.000	0.000	0.000	0.000
209	A	213	ASP	-1	-0.720	-0.872	23.934	-0.116	-0.116	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.973	-0.995	24.756	-0.138	-0.138	0.000	0.000	0.000	0.000
211	A	215	MET	0	-0.029	-0.012	18.688	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	216	ASP	-1	-0.755	-0.854	19.835	-0.182	-0.182	0.000	0.000	0.000	0.000
213	A	217	ALA	0	-0.046	-0.014	20.961	0.007	0.007	0.000	0.000	0.000	0.000
214	A	218	GLN	0	0.021	0.009	18.941	0.007	0.007	0.000	0.000	0.000	0.000
215	A	219	THR	0	-0.025	-0.004	15.484	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	220	PRO	0	0.014	0.006	14.731	-0.042	-0.042	0.000	0.000	0.000	0.000
217	A	221	SER	0	-0.055	-0.012	14.708	0.019	0.019	0.000	0.000	0.000	0.000
218	A	222	ILE	0	-0.071	-0.034	10.308	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	223	GLY	0	0.068	0.029	10.027	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	224	TYR	0	-0.045	-0.015	11.203	0.015	0.015	0.000	0.000	0.000	0.000
221	A	225	MET	0	-0.001	-0.007	12.811	0.028	0.028	0.000	0.000	0.000	0.000
222	A	226	PRO	0	-0.007	0.003	14.900	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	227	GLY	0	0.044	0.019	15.756	0.027	0.027	0.000	0.000	0.000	0.000
224	A	228	HIS	0	-0.021	-0.002	19.026	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	229	LEU	0	0.011	0.000	21.716	0.012	0.012	0.000	0.000	0.000	0.000
226	A	230	THR	0	0.015	0.006	24.233	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	231	TRP	0	-0.024	-0.003	27.574	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	LYS	1	0.963	0.983	27.684	0.076	0.076	0.000	0.000	0.000	0.000
229	A	233	PHE	0	0.038	0.007	26.132	0.005	0.005	0.000	0.000	0.000	0.000
230	A	234	GLY	0	0.051	0.029	29.510	0.003	0.003	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.924	-0.975	30.821	-0.069	-0.069	0.000	0.000	0.000	0.000
232	A	236	GLN	0	-0.040	-0.028	33.423	0.007	0.007	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.008	0.004	31.325	0.003	0.003	0.000	0.000	0.000	0.000
234	A	238	GLN	0	-0.025	-0.025	34.038	0.003	0.003	0.000	0.000	0.000	0.000
235	A	239	ALA	0	-0.041	-0.007	36.812	0.003	0.003	0.000	0.000	0.000	0.000
236	A	240	ILE	0	-0.007	0.009	37.819	0.004	0.004	0.000	0.000	0.000	0.000
237	A	241	GLY	0	-0.035	-0.027	40.265	0.002	0.002	0.000	0.000	0.000	0.000
238	A	242	PHE	0	-0.026	-0.009	35.852	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	243	GLU	-1	-0.926	-0.964	36.418	-0.084	-0.084	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.043	-0.030	30.987	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.021	-0.020	32.067	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.048	-0.029	25.734	0.008	0.008	0.000	0.000	0.000	0.000
243	A	247	THR	0	0.025	0.020	27.065	0.003	0.003	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.015	-0.001	23.707	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	249	ILE	0	-0.053	-0.029	17.957	0.014	0.014	0.000	0.000	0.000	0.000
246	A	250	SER	0	-0.099	-0.051	21.416	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	251	GLY	0	0.020	0.012	22.208	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	252	GLN	0	-0.070	-0.022	22.795	0.012	0.012	0.000	0.000	0.000	0.000
249	A	253	VAL	0	0.010	-0.014	26.535	0.001	0.001	0.000	0.000	0.000	0.000
250	A	254	PHE	0	-0.041	-0.022	29.258	0.002	0.002	0.000	0.000	0.000	0.000
251	A	255	GLN	0	-0.002	-0.015	32.922	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.776	-0.858	36.007	-0.070	-0.070	0.000	0.000	0.000	0.000
253	A	257	ARG	1	0.871	0.913	38.880	0.064	0.064	0.000	0.000	0.000	0.000
254	A	258	LYS	1	0.840	0.934	39.574	0.049	0.049	0.000	0.000	0.000	0.000
255	A	259	MET	0	0.032	0.039	35.453	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.049	-0.020	32.778	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	261	THR	0	0.028	0.015	30.138	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	262	GLY	0	0.048	0.007	26.512	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	263	ASP	-1	-0.644	-0.838	23.471	-0.219	-0.219	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.008	-0.028	20.259	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	265	PRO	0	0.016	-0.002	16.966	0.013	0.013	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.013	0.001	16.096	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	267	ALA	0	-0.015	0.002	19.284	0.011	0.011	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.017	0.012	21.573	0.019	0.019	0.000	0.000	0.000	0.000
265	A	269	ASN	0	0.098	0.060	22.263	0.026	0.026	0.000	0.000	0.000	0.000
266	A	270	ALA	0	0.025	0.010	24.018	0.015	0.015	0.000	0.000	0.000	0.000
267	A	271	LEU	0	0.007	0.007	26.089	0.013	0.013	0.000	0.000	0.000	0.000
268	A	272	GLY	0	0.039	0.009	26.945	0.012	0.012	0.000	0.000	0.000	0.000
269	A	273	GLN	0	-0.035	-0.005	27.915	0.005	0.005	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.042	-0.018	30.363	0.008	0.008	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.044	0.006	31.639	0.008	0.008	0.000	0.000	0.000	0.000
272	A	276	ALA	0	0.016	0.012	32.583	0.007	0.007	0.000	0.000	0.000	0.000
273	A	277	LYS	1	0.867	0.931	34.297	0.096	0.096	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.034	0.032	36.274	0.004	0.004	0.000	0.000	0.000	0.000
275	A	279	LEU	0	0.011	0.002	36.143	0.005	0.005	0.000	0.000	0.000	0.000
276	A	280	LEU	0	-0.035	-0.025	37.054	0.004	0.004	0.000	0.000	0.000	0.000
277	A	281	ALA	0	-0.073	-0.035	40.112	0.003	0.003	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.932	-0.959	41.885	-0.048	-0.048	0.000	0.000	0.000	0.000
279	A	283	VAL	0	-0.046	-0.015	42.110	0.004	0.004	0.000	0.000	0.000	0.000
280	A	284	GLH	0	-0.023	-0.011	44.592	0.001	0.001	0.000	0.000	0.000	0.000
281	A	285	DGN	0	-0.033	-0.001	48.013	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:MET)