FMO DATABASE

FMODB ID: 3JKRL

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	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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3919287.671126
FMO2-HF: Nuclear repulsion	3810726.288916
FMO2-HF: Total energy	-108561.382209
FMO2-MP2: Total energy	-108876.627615

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.
-6.397	-0.655	0.748	-2.536	-3.953	0.005

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 : 0.006 / q_NPA : -0.005

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	-0.815	-0.893	2.519	-2.846	1.253	0.374	-2.027	-2.447	0.007
4	A	8	LYS	1	0.938	0.968	4.181	-0.899	-0.795	0.000	-0.021	-0.083	0.000
5	A	9	HIS	0	-0.055	-0.036	6.958	-0.283	-0.283	0.000	0.000	0.000	0.000
6	A	10	PRO	0	-0.005	0.001	7.698	-0.062	-0.062	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.034	-0.025	7.756	0.090	0.090	0.000	0.000	0.000	0.000
8	A	12	PRO	0	-0.014	-0.004	9.615	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.766	-0.853	12.726	0.102	0.102	0.000	0.000	0.000	0.000
10	A	14	PRO	0	-0.049	-0.045	14.334	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.076	-0.031	17.285	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.914	-0.946	19.360	0.056	0.056	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.885	-0.936	19.404	0.134	0.134	0.000	0.000	0.000	0.000
14	A	18	ASN	0	-0.102	-0.053	18.786	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.057	0.039	17.957	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	20	PHE	0	-0.031	-0.026	12.743	0.027	0.027	0.000	0.000	0.000	0.000
17	A	21	PHE	0	-0.006	-0.002	11.144	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	22	PRO	0	0.021	0.019	10.538	0.013	0.013	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.025	0.012	6.886	-0.041	-0.041	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.019	0.005	2.739	-0.995	-0.289	0.305	-0.336	-0.675	-0.002
21	A	25	TYR	0	-0.033	-0.027	4.637	-0.311	0.037	-0.001	-0.045	-0.301	0.000
22	A	26	SER	0	0.016	0.000	5.685	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.017	0.007	6.647	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	28	SER	0	-0.088	-0.032	3.224	-0.851	-0.423	0.071	-0.106	-0.393	0.000
25	A	29	GLN	0	-0.031	-0.007	5.132	0.101	0.158	-0.001	-0.001	-0.054	0.000
26	A	30	PHE	0	-0.020	-0.015	7.970	0.146	0.146	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.085	-0.038	8.536	0.215	0.215	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.053	0.025	8.521	-0.176	-0.176	0.000	0.000	0.000	0.000
29	A	33	SER	0	-0.040	-0.043	9.440	0.069	0.069	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.807	0.884	10.945	0.285	0.285	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.018	-0.031	13.778	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.897	-0.951	16.556	-0.257	-0.257	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.038	-0.013	18.719	0.017	0.017	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.040	-0.030	21.887	0.003	0.003	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.027	0.005	24.691	0.003	0.003	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.013	0.007	27.562	0.006	0.006	0.000	0.000	0.000	0.000
37	A	41	HIS	0	-0.041	-0.032	28.942	0.010	0.010	0.000	0.000	0.000	0.000
38	A	42	TYR	0	0.005	-0.029	30.803	0.000	0.000	0.000	0.000	0.000	0.000
39	A	43	PRO	0	-0.016	-0.007	35.903	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.051	-0.029	38.810	0.003	0.003	0.000	0.000	0.000	0.000
41	A	45	PRO	0	0.015	0.032	37.769	0.000	0.000	0.000	0.000	0.000	0.000
42	A	46	TYR	0	0.061	0.031	39.685	0.004	0.004	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.035	-0.035	40.983	0.001	0.001	0.000	0.000	0.000	0.000
44	A	48	GLY	0	-0.020	-0.009	43.576	0.002	0.002	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.028	-0.011	43.368	0.002	0.002	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.843	0.916	44.391	0.029	0.029	0.000	0.000	0.000	0.000
47	A	51	TRP	0	-0.044	-0.025	41.817	0.000	0.000	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.851	0.919	38.981	0.025	0.025	0.000	0.000	0.000	0.000
49	A	53	ILE	0	-0.006	-0.008	34.234	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.017	0.025	35.976	0.001	0.001	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.020	-0.012	29.680	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.010	0.006	32.608	0.006	0.006	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.004	-0.001	29.115	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.015	0.002	26.082	0.004	0.004	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.782	-0.873	27.592	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.812	-0.870	25.410	0.019	0.019	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.824	0.889	19.167	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	62	TYR	0	-0.062	-0.057	18.941	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.031	0.007	21.622	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	64	MET	0	-0.044	-0.001	21.986	0.003	0.003	0.000	0.000	0.000	0.000
61	A	65	MET	0	-0.052	-0.002	19.384	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.848	-0.946	22.678	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.047	-0.019	18.926	0.005	0.005	0.000	0.000	0.000	0.000
64	A	68	GLY	0	-0.001	-0.005	22.918	0.012	0.012	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.059	-0.039	18.182	0.003	0.003	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.057	0.024	19.922	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	71	PHE	0	-0.012	-0.034	14.582	0.006	0.006	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.046	-0.038	15.865	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	73	THR	0	-0.040	-0.067	16.650	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.039	0.006	19.145	0.015	0.015	0.000	0.000	0.000	0.000
71	A	75	ASN	0	-0.039	-0.033	22.079	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	76	HIS	0	0.113	0.042	15.479	0.028	0.028	0.000	0.000	0.000	0.000
73	A	77	PRO	0	-0.026	0.008	17.275	0.004	0.004	0.000	0.000	0.000	0.000
74	A	78	VAL	0	0.048	0.016	15.954	0.009	0.009	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.782	-0.891	19.272	-0.164	-0.164	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.018	-0.026	21.990	0.015	0.015	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.021	-0.029	20.957	0.009	0.009	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.008	0.008	20.139	0.007	0.007	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.011	0.000	23.870	0.006	0.006	0.000	0.000	0.000	0.000
80	A	84	MET	0	-0.006	0.009	26.953	0.006	0.006	0.000	0.000	0.000	0.000
81	A	85	TYR	0	0.017	0.012	25.324	0.009	0.009	0.000	0.000	0.000	0.000
82	A	86	HIS	0	-0.002	0.004	26.011	0.015	0.015	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.001	0.002	29.657	0.006	0.006	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.796	-0.871	30.812	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.879	0.948	29.411	0.070	0.070	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.007	0.001	33.077	0.002	0.002	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.006	0.006	35.569	0.003	0.003	0.000	0.000	0.000	0.000
88	A	92	PHE	0	-0.041	-0.015	35.692	0.004	0.004	0.000	0.000	0.000	0.000
89	A	93	SER	0	-0.010	-0.001	35.244	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	PHE	0	-0.013	-0.017	31.665	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.762	-0.818	35.058	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.025	-0.028	29.910	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.027	0.021	33.786	0.005	0.005	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.041	-0.021	30.838	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.043	0.022	33.824	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	SER	0	-0.050	-0.065	33.145	0.004	0.004	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.034	0.027	35.254	0.003	0.003	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.065	-0.022	31.080	0.006	0.006	0.000	0.000	0.000	0.000
99	A	103	PRO	0	0.007	-0.004	28.181	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.034	0.028	26.110	0.000	0.000	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.747	0.869	23.459	0.002	0.002	0.000	0.000	0.000	0.000
102	A	106	PHE	0	-0.003	0.000	20.347	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.748	-0.831	16.744	-0.118	-0.118	0.000	0.000	0.000	0.000
104	A	108	TRP	0	-0.007	-0.037	16.824	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	109	TRP	0	-0.034	-0.012	11.638	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.037	0.021	11.724	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	111	MET	0	-0.068	-0.017	13.727	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	112	PRO	0	0.004	0.020	13.060	0.018	0.018	0.000	0.000	0.000	0.000
109	A	113	ARG	1	0.896	0.920	12.745	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.826	-0.873	11.706	-0.155	-0.155	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.769	-0.849	15.029	-0.166	-0.166	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.026	0.018	17.595	0.023	0.023	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.884	-0.937	20.993	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	118	VAL	0	0.011	-0.002	19.310	0.011	0.011	0.000	0.000	0.000	0.000
115	A	119	ASN	0	-0.090	-0.075	17.509	0.027	0.027	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.020	0.024	21.636	0.012	0.012	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.013	-0.001	24.810	0.007	0.007	0.000	0.000	0.000	0.000
118	A	122	TYR	0	0.042	0.017	23.119	0.012	0.012	0.000	0.000	0.000	0.000
119	A	123	SER	0	-0.066	-0.052	24.961	0.011	0.011	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.798	0.900	27.005	0.045	0.045	0.000	0.000	0.000	0.000
121	A	125	TYR	0	0.026	-0.006	28.555	0.003	0.003	0.000	0.000	0.000	0.000
122	A	126	GLN	0	-0.012	0.008	26.983	0.006	0.006	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.021	-0.023	28.579	0.002	0.002	0.000	0.000	0.000	0.000
124	A	128	SER	0	0.032	0.020	31.834	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.034	0.003	26.800	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.875	0.936	24.545	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	131	GLN	0	-0.048	-0.025	30.104	0.004	0.004	0.000	0.000	0.000	0.000
128	A	132	PRO	0	-0.020	0.025	31.971	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	133	LEU	0	0.025	0.004	34.464	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	LYS	1	0.932	0.958	36.546	0.007	0.007	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.015	-0.014	37.017	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.018	0.010	39.400	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.835	-0.918	42.426	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.031	-0.016	39.445	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	139	ILE	0	-0.045	-0.025	41.594	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.991	-0.983	44.718	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	141	THR	0	-0.084	-0.042	46.421	0.000	0.000	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.013	0.002	43.834	0.000	0.000	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.014	0.016	42.221	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.030	0.008	46.210	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.877	-0.958	48.815	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.915	-0.938	50.754	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	147	SER	0	-0.067	-0.038	44.894	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.807	-0.887	44.569	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	149	TYR	0	-0.072	-0.063	39.460	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	150	ILE	0	-0.011	-0.014	39.243	0.001	0.001	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.018	-0.004	38.198	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.023	0.001	35.329	0.003	0.003	0.000	0.000	0.000	0.000
149	A	153	PHE	0	-0.042	-0.030	26.634	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.042	0.017	30.114	0.005	0.005	0.000	0.000	0.000	0.000
151	A	155	PRO	0	0.004	0.015	25.352	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.058	0.035	24.407	0.007	0.007	0.000	0.000	0.000	0.000
153	A	157	GLY	0	0.045	0.036	21.145	0.006	0.006	0.000	0.000	0.000	0.000
154	A	158	HIS	1	0.832	0.884	19.039	0.155	0.155	0.000	0.000	0.000	0.000
155	A	159	GLY	0	0.061	0.036	22.834	0.011	0.011	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.031	-0.008	24.554	0.008	0.008	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.044	-0.026	24.605	0.000	0.000	0.000	0.000	0.000	0.000
158	A	162	MET	0	-0.015	0.012	24.368	0.007	0.007	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.049	0.036	29.185	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.024	-0.041	30.418	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	PRO	0	-0.043	-0.032	31.172	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.899	-0.931	34.258	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	167	SER	0	0.015	0.031	36.638	0.004	0.004	0.000	0.000	0.000	0.000
164	A	168	GLN	0	0.026	-0.018	38.300	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.870	-0.946	39.315	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.033	0.001	35.628	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.859	0.961	38.973	0.027	0.027	0.000	0.000	0.000	0.000
168	A	172	ALA	0	0.019	0.010	41.821	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	VAL	0	0.010	0.002	38.691	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.002	0.000	36.993	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	GLN	0	-0.047	-0.043	41.114	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	TRP	0	-0.050	-0.027	41.188	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.027	0.003	41.123	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	MET	0	-0.016	0.002	42.398	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.836	0.930	44.594	0.026	0.026	0.000	0.000	0.000	0.000
176	A	180	GLN	0	-0.047	-0.030	46.360	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	ASN	0	-0.051	-0.018	45.250	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	182	LYS	1	0.885	0.950	41.718	0.036	0.036	0.000	0.000	0.000	0.000
179	A	183	PHE	0	-0.006	-0.008	37.421	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	184	ILE	0	-0.017	0.001	35.286	0.002	0.002	0.000	0.000	0.000	0.000
181	A	185	ILE	0	0.007	0.006	30.738	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.016	-0.021	29.674	0.002	0.002	0.000	0.000	0.000	0.000
183	A	187	LEU	0	0.013	0.004	23.769	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	188	CYS	0	-0.058	0.000	21.304	0.005	0.005	0.000	0.000	0.000	0.000
185	A	189	HIS	1	0.810	0.856	21.648	0.150	0.150	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.006	0.027	26.002	0.011	0.011	0.000	0.000	0.000	0.000
187	A	191	PRO	0	0.023	0.001	28.394	0.008	0.008	0.000	0.000	0.000	0.000
188	A	192	ALA	0	0.011	0.017	29.585	0.006	0.006	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.011	0.004	31.458	0.006	0.006	0.000	0.000	0.000	0.000
190	A	194	PHE	0	-0.034	-0.032	33.557	0.004	0.004	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.013	-0.002	33.390	0.002	0.002	0.000	0.000	0.000	0.000
192	A	196	ALA	0	0.040	0.045	37.057	0.004	0.004	0.000	0.000	0.000	0.000
193	A	197	VAL	0	-0.069	-0.045	38.688	0.004	0.004	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.012	0.020	40.741	0.003	0.003	0.000	0.000	0.000	0.000
195	A	199	ASP	-1	-0.919	-0.964	42.207	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.908	-0.943	44.989	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	201	PRO	0	-0.004	-0.003	44.433	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.032	-0.020	42.139	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	203	PHE	0	0.025	0.001	39.153	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.009	0.012	41.536	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.034	-0.015	42.502	0.001	0.001	0.000	0.000	0.000	0.000
202	A	206	TYR	0	-0.065	-0.030	38.875	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	207	LYS	1	0.807	0.900	36.749	0.073	0.073	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.016	-0.013	32.486	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	VAL	0	-0.023	0.008	28.326	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.005	-0.010	27.510	0.005	0.005	0.000	0.000	0.000	0.000
207	A	211	PHE	0	-0.016	-0.013	18.966	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.043	0.019	23.085	0.011	0.011	0.000	0.000	0.000	0.000
209	A	213	ASP	-1	-0.733	-0.881	24.184	-0.108	-0.108	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.970	-0.990	25.032	-0.133	-0.133	0.000	0.000	0.000	0.000
211	A	215	MET	0	-0.021	-0.008	18.876	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	216	ASP	-1	-0.759	-0.851	20.108	-0.171	-0.171	0.000	0.000	0.000	0.000
213	A	217	ALA	0	-0.035	-0.005	20.913	0.006	0.006	0.000	0.000	0.000	0.000
214	A	218	GLN	0	0.018	0.006	19.205	0.004	0.004	0.000	0.000	0.000	0.000
215	A	219	THR	0	-0.015	0.005	15.836	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	220	PRO	0	0.015	0.013	14.677	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	221	SER	0	-0.061	-0.023	14.646	0.012	0.012	0.000	0.000	0.000	0.000
218	A	222	ILE	0	-0.065	-0.036	10.592	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	223	GLY	0	0.072	0.036	9.965	-0.088	-0.088	0.000	0.000	0.000	0.000
220	A	224	TYR	0	-0.045	-0.017	11.169	0.008	0.008	0.000	0.000	0.000	0.000
221	A	225	MET	0	0.007	-0.002	12.777	0.028	0.028	0.000	0.000	0.000	0.000
222	A	226	PRO	0	-0.006	0.001	14.862	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	227	GLY	0	0.041	0.026	15.723	0.026	0.026	0.000	0.000	0.000	0.000
224	A	228	HIS	0	-0.032	-0.013	18.984	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	229	LEU	0	0.014	-0.002	21.672	0.012	0.012	0.000	0.000	0.000	0.000
226	A	230	THR	0	0.018	0.005	24.198	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	231	TRP	0	-0.031	-0.003	27.539	0.000	0.000	0.000	0.000	0.000	0.000
228	A	232	LYS	1	0.866	0.930	27.898	0.075	0.075	0.000	0.000	0.000	0.000
229	A	233	PHE	0	0.028	0.001	26.208	0.004	0.004	0.000	0.000	0.000	0.000
230	A	234	GLY	0	0.048	0.024	29.807	0.002	0.002	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.836	-0.926	31.083	-0.067	-0.067	0.000	0.000	0.000	0.000
232	A	236	GLN	0	-0.046	-0.027	33.617	0.008	0.008	0.000	0.000	0.000	0.000
233	A	237	LEU	0	0.012	0.009	31.640	0.003	0.003	0.000	0.000	0.000	0.000
234	A	238	GLN	0	-0.034	-0.024	34.352	0.004	0.004	0.000	0.000	0.000	0.000
235	A	239	ALA	0	-0.044	-0.009	37.059	0.003	0.003	0.000	0.000	0.000	0.000
236	A	240	ILE	0	-0.009	0.004	38.136	0.003	0.003	0.000	0.000	0.000	0.000
237	A	241	GLY	0	-0.027	-0.021	40.500	0.001	0.001	0.000	0.000	0.000	0.000
238	A	242	PHE	0	-0.019	-0.004	36.074	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	243	GLU	-1	-0.844	-0.908	36.848	-0.078	-0.078	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.020	-0.019	30.889	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.032	-0.023	32.178	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.053	-0.031	25.877	0.007	0.007	0.000	0.000	0.000	0.000
243	A	247	THR	0	0.040	0.023	27.429	0.003	0.003	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.015	0.005	23.877	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	249	ILE	0	-0.062	-0.032	18.209	0.013	0.013	0.000	0.000	0.000	0.000
246	A	250	SER	0	-0.092	-0.049	21.496	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	251	GLY	0	0.014	0.007	22.360	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	252	GLN	0	-0.075	-0.024	22.956	0.010	0.010	0.000	0.000	0.000	0.000
249	A	253	VAL	0	0.012	-0.020	26.697	0.001	0.001	0.000	0.000	0.000	0.000
250	A	254	PHE	0	-0.041	-0.021	29.425	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	GLN	0	0.005	-0.009	33.097	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.760	-0.830	36.178	-0.066	-0.066	0.000	0.000	0.000	0.000
253	A	257	ARG	1	0.849	0.886	39.066	0.062	0.062	0.000	0.000	0.000	0.000
254	A	258	LYS	1	0.821	0.925	39.752	0.046	0.046	0.000	0.000	0.000	0.000
255	A	259	MET	0	0.027	0.037	35.728	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.040	-0.013	32.948	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	261	THR	0	0.022	0.005	30.419	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	262	GLY	0	0.047	0.010	26.696	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	263	ASP	-1	-0.641	-0.810	23.430	-0.209	-0.209	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.007	-0.046	20.435	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	265	PRO	0	0.018	-0.002	17.093	0.012	0.012	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.025	0.000	16.270	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	267	ALA	0	-0.009	0.003	19.451	0.009	0.009	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.019	0.013	21.723	0.018	0.018	0.000	0.000	0.000	0.000
265	A	269	ASN	0	0.099	0.059	22.325	0.026	0.026	0.000	0.000	0.000	0.000
266	A	270	ALA	0	0.023	0.011	24.125	0.014	0.014	0.000	0.000	0.000	0.000
267	A	271	LEU	0	0.008	0.007	26.226	0.012	0.012	0.000	0.000	0.000	0.000
268	A	272	GLY	0	0.039	0.009	27.072	0.011	0.011	0.000	0.000	0.000	0.000
269	A	273	GLN	0	-0.038	-0.007	27.652	0.004	0.004	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.042	-0.018	30.484	0.008	0.008	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.048	0.006	31.772	0.007	0.007	0.000	0.000	0.000	0.000
272	A	276	ALA	0	0.012	0.010	32.699	0.007	0.007	0.000	0.000	0.000	0.000
273	A	277	LYS	1	0.882	0.937	34.402	0.090	0.090	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.029	0.032	36.394	0.004	0.004	0.000	0.000	0.000	0.000
275	A	279	LEU	0	0.017	0.008	36.215	0.004	0.004	0.000	0.000	0.000	0.000
276	A	280	LEU	0	-0.061	-0.039	36.986	0.004	0.004	0.000	0.000	0.000	0.000
277	A	281	ALA	0	-0.062	-0.022	40.209	0.003	0.003	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.887	-0.939	42.002	-0.046	-0.046	0.000	0.000	0.000	0.000
279	A	283	VAL	0	-0.036	-0.022	42.168	0.003	0.003	0.000	0.000	0.000	0.000
280	A	284	GLH	0	-0.036	-0.016	44.703	0.000	0.000	0.000	0.000	0.000	0.000
281	A	285	DGN	0	-0.032	0.002	48.121	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)