FMO DATABASE

FMODB ID: 9M812

Calculation Name: 2Z0M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z0M

Chain ID: A

ChEMBL ID:

UniProt ID: Q96XQ7

Base Structure: X-ray

Registration Date: 2023-09-27

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	331
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5002308.2421
FMO2-HF: Nuclear repulsion	4870538.816293
FMO2-HF: Total energy	-131769.425807
FMO2-MP2: Total energy	-132155.282103

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.
-11.987	-4.567	7.43	-6.497	-8.353	-0.075

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 : -0.073 / q_NPA : -0.032

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	GLU	-1	-0.807	-0.922	3.775	-1.157	0.712	0.004	-0.580	-1.293	0.003
4	A	4	LYS	1	0.856	0.927	5.893	1.574	1.574	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.009	0.006	4.253	-0.043	0.152	-0.001	-0.025	-0.169	0.000
6	A	6	GLU	-1	-0.894	-0.957	2.703	-1.072	1.927	5.241	-3.568	-4.673	-0.042
7	A	7	GLN	0	-0.034	-0.019	5.789	-0.222	-0.222	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.031	0.020	9.266	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.021	-0.023	6.849	-0.140	-0.140	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.880	0.942	6.978	-0.465	-0.465	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.835	-0.867	11.450	0.107	0.107	0.000	0.000	0.000	0.000
12	A	12	MET	0	-0.083	-0.001	11.572	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.017	-0.002	14.632	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.045	-0.021	9.077	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.868	0.932	12.907	-0.562	-0.562	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.024	0.000	12.262	0.051	0.051	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.041	0.036	6.180	-0.182	-0.182	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.005	-0.005	12.046	-0.110	-0.110	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.728	-0.862	13.757	0.464	0.464	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.017	-0.005	14.866	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.012	-0.003	10.562	0.071	0.071	0.000	0.000	0.000	0.000
22	A	22	SER	0	0.010	0.003	10.361	0.128	0.128	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.858	0.936	11.123	-0.414	-0.414	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.024	12.102	-0.079	-0.079	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.017	0.015	5.615	-0.129	-0.129	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.021	0.008	7.745	-0.139	-0.139	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.005	-0.001	8.687	-0.160	-0.160	0.000	0.000	0.000	0.000
28	A	28	MET	0	0.014	0.009	10.143	-0.053	-0.053	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.016	0.022	4.095	-0.198	-0.087	-0.001	-0.010	-0.100	0.000
30	A	30	GLN	0	-0.064	-0.016	8.474	-0.134	-0.134	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.004	-0.017	11.464	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.887	0.963	13.660	-0.194	-0.194	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.047	0.016	15.145	0.039	0.039	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.013	-0.003	14.732	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.000	0.011	17.932	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.014	-0.016	16.436	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.955	0.983	19.864	-0.209	-0.209	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.015	-0.019	19.724	0.020	0.020	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.984	0.995	21.727	-0.251	-0.251	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.072	0.019	21.796	0.039	0.039	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.009	0.009	21.402	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.038	-0.011	19.279	0.033	0.033	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.039	0.016	15.850	0.047	0.047	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.803	0.875	14.516	-0.223	-0.223	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.034	0.026	14.960	0.022	0.022	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.046	0.018	11.038	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.036	-0.013	10.305	0.211	0.211	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.029	-0.018	10.757	0.036	0.036	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.030	-0.013	11.421	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.017	0.013	5.286	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.000	-0.007	6.537	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.018	0.002	7.789	-0.247	-0.247	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.041	-0.024	7.843	-0.169	-0.169	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.855	-0.941	2.323	-7.877	-5.631	2.187	-2.314	-2.118	-0.036
55	A	55	LEU	0	-0.050	-0.031	5.489	-0.465	-0.465	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.008	0.019	8.354	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.015	0.011	10.738	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.928	0.987	13.650	0.056	0.056	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.021	-0.035	14.376	0.022	0.022	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.049	-0.014	16.781	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.004	-0.004	16.964	0.019	0.019	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.006	-0.008	19.794	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.027	-0.032	22.117	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.040	0.018	24.702	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.075	0.032	27.587	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.970	0.995	27.532	-0.117	-0.117	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.973	-0.988	27.544	0.184	0.184	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.084	0.047	22.669	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.011	0.005	23.115	0.020	0.020	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.878	0.945	22.745	-0.136	-0.136	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.019	-0.007	22.454	0.016	0.016	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.038	0.023	17.714	0.035	0.035	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.022	0.007	17.920	0.036	0.036	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.062	-0.031	18.316	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.048	0.019	14.563	0.018	0.018	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.027	0.009	13.250	0.077	0.077	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.788	0.874	13.602	-0.161	-0.161	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.862	-0.908	15.229	0.393	0.393	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.005	-0.014	9.264	0.026	0.026	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.007	-0.008	10.379	0.117	0.117	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.800	0.903	11.569	-0.507	-0.507	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.099	-0.096	11.299	-0.099	-0.099	0.000	0.000	0.000	0.000
83	A	83	MET	0	-0.065	-0.044	7.523	-0.132	-0.132	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.995	-0.970	11.597	-0.168	-0.168	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.049	0.045	13.205	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.828	0.903	15.460	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.024	0.018	16.294	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.045	-0.029	18.942	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.836	-0.910	22.125	0.175	0.175	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.006	-0.004	24.453	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.006	-0.005	27.292	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.017	0.006	29.974	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.026	0.006	33.751	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	MET	0	-0.080	-0.002	28.078	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.042	0.017	33.843	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.068	0.021	34.341	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	1.004	0.992	34.236	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.022	0.017	31.913	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	GLN	0	0.017	-0.023	28.034	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.024	0.013	29.349	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.020	-0.012	29.626	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.911	0.952	25.744	-0.097	-0.097	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.071	0.028	24.802	0.003	0.003	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.949	0.993	25.067	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.019	-0.018	23.315	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.022	0.009	21.059	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.794	-0.885	15.951	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.023	0.009	13.113	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.034	-0.018	17.554	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.029	0.023	19.001	0.014	0.014	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.021	-0.045	21.534	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.025	0.031	25.115	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.082	0.016	28.020	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.079	0.045	29.374	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.837	0.907	30.489	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.027	0.016	25.822	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.056	0.031	29.349	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.846	-0.900	31.957	0.042	0.042	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.041	-0.041	29.331	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	TRP	0	-0.009	0.011	30.071	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.010	-0.001	31.707	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.798	0.897	35.202	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.032	0.032	33.610	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.096	-0.042	30.043	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.038	-0.028	26.142	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.773	-0.845	26.457	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.004	-0.012	25.435	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.017	-0.030	24.702	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.038	-0.030	22.850	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.046	-0.021	19.478	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.834	-0.917	16.608	-0.097	-0.097	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.016	0.024	12.152	0.015	0.015	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.012	-0.011	16.537	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.016	-0.006	15.107	0.017	0.017	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.008	-0.006	18.937	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.767	-0.877	20.294	0.354	0.354	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.858	-0.941	21.997	0.233	0.233	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.046	0.004	24.903	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.796	-0.898	26.732	0.178	0.178	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.059	0.040	28.615	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.046	-0.022	26.623	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.059	-0.027	30.604	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.925	-0.963	32.894	0.131	0.131	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.110	-0.042	32.358	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.005	0.015	35.297	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.007	-0.018	31.079	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.000	0.001	31.917	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.843	-0.940	32.603	0.072	0.072	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.883	-0.945	31.539	0.080	0.080	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.034	-0.028	27.074	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.884	0.952	28.663	-0.079	-0.079	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.016	0.019	30.677	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.005	-0.004	25.469	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.011	-0.001	23.945	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.024	-0.003	26.825	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.000	-0.010	29.177	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.071	-0.020	23.327	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.033	-0.038	24.479	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.009	0.011	22.454	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.762	0.886	19.930	-0.091	-0.091	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.898	0.945	16.660	0.110	0.110	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.001	0.020	12.510	0.009	0.009	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.028	-0.019	16.639	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.016	0.001	17.244	0.013	0.013	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.035	-0.001	18.211	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.001	-0.008	14.948	0.020	0.020	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.015	-0.031	20.989	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.001	0.017	24.266	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.049	-0.021	26.001	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.022	-0.011	25.349	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.034	0.035	29.344	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.880	-0.958	32.160	0.100	0.100	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.829	-0.924	33.773	0.097	0.097	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.016	0.001	27.765	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.873	0.941	29.403	-0.121	-0.121	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.963	0.981	30.312	-0.083	-0.083	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.026	-0.003	28.132	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.019	0.000	24.937	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.864	0.938	26.972	-0.114	-0.114	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.885	-0.934	29.382	0.068	0.068	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.049	-0.020	26.891	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.024	-0.009	21.749	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.040	0.018	23.310	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.042	-0.017	22.066	0.014	0.014	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.003	0.007	20.339	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.875	-0.934	16.789	0.209	0.209	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.971	-0.990	19.521	0.185	0.185	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.001	0.014	15.091	0.007	0.007	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.810	-0.910	19.408	0.208	0.208	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.037	-0.004	20.038	0.023	0.023	0.000	0.000	0.000	0.000
191	A	191	CYS	0	-0.003	-0.029	21.081	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	192	ILE	0	0.022	0.002	23.105	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	193	GLY	0	-0.007	-0.003	24.733	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.025	0.007	26.280	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.001	0.018	27.423	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.076	-0.029	29.373	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.004	-0.001	32.046	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.981	-0.975	33.916	0.121	0.121	0.000	0.000	0.000	0.000
199	A	199	HIS	0	0.002	0.006	31.704	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.913	0.968	36.352	-0.101	-0.101	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.022	-0.004	34.168	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.010	0.011	40.177	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	HIS	0	0.002	0.015	39.985	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.017	-0.004	44.441	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.989	0.970	46.695	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.861	-0.912	48.807	0.055	0.055	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.719	-0.850	45.203	0.072	0.072	0.000	0.000	0.000	0.000
208	A	208	TRP	0	-0.032	-0.015	47.735	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ARG	1	1.020	1.022	50.541	-0.047	-0.047	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.031	-0.036	49.832	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.898	0.953	43.184	-0.076	-0.076	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.011	-0.014	49.137	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.049	-0.030	52.026	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.056	0.029	48.349	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.031	-0.018	47.606	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.883	0.948	50.113	-0.052	-0.052	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.940	-0.955	51.254	0.063	0.063	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.065	-0.040	48.555	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.954	0.970	50.589	-0.068	-0.068	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.911	-0.940	47.320	0.081	0.081	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.966	0.983	49.960	-0.063	-0.063	0.000	0.000	0.000	0.000
222	A	222	GLY	0	0.025	0.026	47.998	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.025	-0.014	44.291	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	ILE	0	0.003	0.008	40.808	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.009	-0.011	42.876	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.009	0.006	38.420	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.025	-0.028	41.758	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.868	0.906	40.496	-0.075	-0.075	0.000	0.000	0.000	0.000
229	A	229	THR	0	-0.019	-0.019	41.873	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	ARG	1	1.030	1.006	44.577	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.019	0.007	47.106	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.754	0.835	45.568	-0.069	-0.069	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.066	0.050	45.999	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.017	-0.010	48.769	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.880	0.928	52.111	-0.049	-0.049	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.031	0.018	48.421	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.024	0.019	51.911	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.910	0.965	53.402	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.101	-0.043	54.323	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.048	-0.032	52.797	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.902	-0.937	56.150	0.050	0.050	0.000	0.000	0.000	0.000
242	A	242	ASN	0	0.040	0.028	53.795	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.038	-0.029	51.509	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.032	0.040	50.040	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.905	-0.968	49.004	0.060	0.060	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.005	0.005	43.872	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.844	0.893	46.294	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	248	GLY	0	-0.024	-0.031	44.616	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.825	-0.913	45.318	0.055	0.055	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.016	0.033	48.263	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	PRO	0	0.059	0.029	48.025	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	GLN	0	0.046	-0.001	42.676	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	SER	0	0.035	0.020	47.233	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.039	-0.018	50.300	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.861	0.922	42.705	-0.071	-0.071	0.000	0.000	0.000	0.000
256	A	256	ASN	0	0.077	0.026	45.557	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.985	1.009	48.076	-0.051	-0.051	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.013	-0.019	49.739	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.049	-0.022	44.199	0.001	0.001	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.882	-0.951	48.144	0.068	0.068	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.020	0.018	50.568	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	PHE	0	-0.039	-0.023	45.115	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.874	0.941	44.876	-0.077	-0.077	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.977	-0.988	49.515	0.061	0.061	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.047	-0.008	52.199	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.950	-0.975	53.517	0.051	0.051	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.057	-0.026	52.348	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.848	-0.921	51.915	0.064	0.064	0.000	0.000	0.000	0.000
269	A	269	MET	0	-0.066	-0.041	48.647	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.033	0.039	44.154	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.002	-0.005	45.681	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	THR	0	0.037	-0.012	41.812	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.023	0.013	41.617	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.740	-0.858	36.304	0.110	0.110	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.065	-0.045	38.317	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	ALA	0	-0.046	-0.013	39.429	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	SER	0	0.068	0.052	39.574	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.937	0.965	34.561	-0.102	-0.102	0.000	0.000	0.000	0.000
279	A	279	GLY	0	-0.020	-0.017	36.509	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.024	0.012	37.556	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	281	ASP	-1	-0.912	-0.955	39.553	0.102	0.102	0.000	0.000	0.000	0.000
282	A	282	ILE	0	-0.031	-0.024	40.391	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.021	0.007	40.773	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.028	0.013	36.733	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.008	-0.001	40.347	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.942	-0.987	40.394	0.099	0.099	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.928	0.970	40.631	-0.081	-0.081	0.000	0.000	0.000	0.000
288	A	288	VAL	0	-0.013	0.010	37.429	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	ILE	0	0.011	-0.002	40.787	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.009	-0.019	36.648	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.044	0.016	40.665	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.759	-0.849	41.564	0.073	0.073	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.032	0.025	37.034	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.049	-0.016	33.659	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	GLN	0	0.045	0.013	32.609	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.814	-0.910	28.511	0.151	0.151	0.000	0.000	0.000	0.000
297	A	297	LEU	0	0.072	0.018	24.960	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.900	0.950	22.281	-0.214	-0.214	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.031	-0.025	27.623	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	300	TYR	0	-0.057	-0.068	30.720	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	301	ILE	0	0.003	-0.008	25.742	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	302	HIS	0	-0.114	-0.081	27.219	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.749	0.852	31.437	-0.116	-0.116	0.000	0.000	0.000	0.000
304	A	304	ILE	0	0.032	0.020	30.556	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	305	GLY	0	-0.022	0.015	32.496	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.856	0.933	33.159	-0.117	-0.117	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.060	-0.031	35.673	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.048	0.030	35.990	0.005	0.005	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.938	0.973	37.039	-0.091	-0.091	0.000	0.000	0.000	0.000
310	A	310	MET	0	-0.019	-0.026	40.144	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.006	0.008	36.113	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	ARG	1	0.896	0.961	36.490	-0.111	-0.111	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.982	0.995	34.419	-0.144	-0.144	0.000	0.000	0.000	0.000
314	A	314	GLY	0	0.037	0.017	36.102	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.862	-0.936	37.799	0.103	0.103	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.015	0.003	36.506	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	317	ILE	0	0.012	0.015	38.526	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.001	0.001	37.543	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.029	-0.010	40.088	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	320	ILE	0	-0.023	-0.015	37.483	0.002	0.002	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.038	-0.003	41.285	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	322	ASN	0	0.019	-0.016	40.345	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.860	-0.930	36.244	0.092	0.092	0.000	0.000	0.000	0.000
324	A	324	TYR	0	0.034	0.002	36.003	0.007	0.007	0.000	0.000	0.000	0.000
325	A	325	TRP	0	-0.017	0.015	29.975	0.009	0.009	0.000	0.000	0.000	0.000
326	A	326	LEU	0	0.011	0.013	31.171	0.011	0.011	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.822	-0.917	31.882	0.118	0.118	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.902	0.942	28.855	-0.142	-0.142	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.935	-0.967	24.653	0.241	0.241	0.000	0.000	0.000	0.000
330	A	330	VAL	0	-0.062	-0.017	27.588	0.013	0.013	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.825	0.925	28.157	-0.115	-0.115	0.000	0.000	0.000	0.000

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