FMO DATABASE

FMODB ID: QVN3Y

Calculation Name: 2XMZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XMZ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	OptAll
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	266
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3957210.590866
FMO2-HF: Nuclear repulsion	3849951.328251
FMO2-HF: Total energy	-107259.262615
FMO2-MP2: Total energy	-107574.065234

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.
-9.07	-4.386	5.235	-4.522	-5.398	-0.015

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 : 0.024 / q_NPA : 0.004

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	HIS	0	0.025	0.009	2.239	-7.063	-4.004	5.109	-4.104	-4.065	-0.012
4	A	4	TYR	0	-0.013	-0.005	3.878	1.361	1.703	-0.001	-0.035	-0.306	0.000
5	A	5	LYS	1	0.818	0.909	6.063	1.704	1.704	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.010	-0.001	8.879	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.039	-0.031	11.530	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.884	-0.951	14.990	0.529	0.529	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.021	-0.002	17.456	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.072	-0.051	21.004	0.038	0.038	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.054	-0.024	23.952	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.894	-0.955	23.637	0.342	0.342	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.015	-0.001	21.854	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.020	-0.009	22.267	0.066	0.066	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.014	0.021	21.665	0.025	0.025	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.022	0.009	15.291	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.009	0.016	18.226	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.005	-0.015	12.563	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.002	0.007	14.671	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.021	0.023	12.389	-0.114	-0.114	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.021	0.039	12.538	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.001	-0.004	16.145	0.015	0.015	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.018	-0.009	17.440	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.044	-0.018	18.599	0.039	0.039	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.032	-0.013	17.570	0.044	0.044	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.734	-0.837	12.608	-0.914	-0.914	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.029	-0.033	10.752	0.193	0.193	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.800	0.860	13.415	0.860	0.860	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.073	-0.012	16.275	0.103	0.103	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.009	-0.043	15.638	0.054	0.054	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.003	0.002	18.241	0.066	0.066	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.013	-0.002	19.068	0.015	0.015	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.748	0.845	20.588	0.173	0.173	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.003	0.007	16.131	0.020	0.020	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.882	-0.949	19.466	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.753	0.874	22.446	0.098	0.098	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.015	-0.015	20.900	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.093	0.036	19.115	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.873	-0.915	21.757	0.088	0.088	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.102	-0.053	24.462	0.012	0.012	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.079	-0.045	21.364	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.070	0.058	16.925	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.030	-0.010	15.611	-0.045	-0.045	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.014	-0.001	10.164	0.057	0.057	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.008	0.001	10.971	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.014	-0.016	7.392	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.770	-0.854	7.779	-1.347	-1.347	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.019	-0.020	8.176	-0.285	-0.285	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.007	0.000	9.381	-0.078	-0.078	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.004	-0.009	10.494	0.280	0.280	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.030	-0.023	11.283	0.215	0.215	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.043	0.010	10.389	-0.308	-0.308	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.886	-0.931	7.125	-1.577	-1.577	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.742	-0.838	6.231	-4.066	-4.066	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.055	-0.035	3.233	-0.253	1.030	0.127	-0.383	-1.027	-0.003
56	A	56	SER	0	-0.044	-0.034	5.756	0.610	0.610	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.049	0.031	7.571	0.113	0.113	0.000	0.000	0.000	0.000
58	A	58	MET	0	0.021	0.002	10.496	0.028	0.028	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.927	-0.962	13.856	-0.548	-0.548	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.924	-0.955	10.417	-0.566	-0.566	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.049	-0.017	14.239	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.025	-0.014	11.377	0.018	0.018	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.037	0.010	14.290	0.031	0.031	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.057	-0.005	15.528	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.900	-0.927	16.504	-0.038	-0.038	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.003	0.012	8.075	0.138	0.138	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.004	-0.015	11.695	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.030	-0.020	11.908	0.018	0.018	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.006	0.000	11.028	0.103	0.103	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.074	-0.036	6.645	0.231	0.231	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.028	0.008	8.135	0.137	0.137	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.733	-0.834	10.585	0.321	0.321	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.921	0.965	7.554	-0.224	-0.224	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.057	-0.015	5.983	0.527	0.527	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.045	0.002	8.511	0.113	0.113	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.825	-0.903	12.216	0.821	0.821	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.846	0.927	7.476	-2.409	-2.409	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.006	-0.010	9.327	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.833	0.912	15.372	-0.764	-0.764	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.946	-0.960	17.730	0.442	0.442	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.848	0.931	17.701	-0.389	-0.389	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.015	0.010	20.155	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.019	0.002	16.171	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.001	-0.002	18.945	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.016	0.004	15.015	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.021	-0.003	17.517	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.016	0.002	17.241	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.006	-0.001	18.877	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.051	-0.041	19.700	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.085	0.006	15.141	0.048	0.048	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.118	0.049	16.461	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.010	0.007	17.247	0.040	0.040	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.762	0.873	20.283	0.378	0.378	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.011	0.007	14.249	0.031	0.031	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.031	0.019	17.731	0.038	0.038	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.000	-0.007	18.767	0.042	0.042	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.004	-0.009	18.489	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.004	-0.037	14.562	0.020	0.020	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.002	0.001	18.619	0.039	0.039	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.091	-0.039	21.697	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.098	-0.057	20.582	0.022	0.022	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.020	0.017	17.750	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	HIS	1	0.780	0.871	16.272	-0.090	-0.090	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.007	0.016	14.423	0.045	0.045	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.025	-0.019	17.592	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.004	0.014	17.914	0.020	0.020	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.014	-0.012	20.404	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.007	-0.006	22.355	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.025	-0.010	21.055	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.000	0.000	21.855	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.033	-0.006	21.815	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.719	-0.843	23.250	-0.199	-0.199	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.023	-0.031	24.153	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.029	-0.026	22.677	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.012	-0.013	24.963	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.062	0.031	25.152	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.048	0.021	26.143	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.048	-0.031	27.019	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.945	0.977	30.530	0.078	0.078	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.847	-0.929	33.222	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.800	-0.892	32.237	-0.142	-0.142	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.020	0.018	34.188	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.007	-0.021	34.557	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.053	-0.034	29.687	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.001	-0.003	30.299	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.852	-0.917	31.986	-0.147	-0.147	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.824	0.888	24.796	0.261	0.261	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.828	0.913	26.987	0.156	0.156	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.006	0.006	28.076	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.007	0.005	29.147	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.788	-0.884	24.411	-0.318	-0.318	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.774	-0.866	25.269	-0.316	-0.316	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.020	0.009	26.634	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.881	0.933	25.658	0.275	0.275	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.039	0.029	22.955	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.816	0.902	24.276	0.245	0.245	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.007	0.013	27.148	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.030	-0.011	21.599	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.819	-0.918	21.858	-0.489	-0.489	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.090	-0.032	24.237	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.029	-0.012	27.528	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.020	0.018	24.098	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.011	-0.010	20.643	0.028	0.028	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.836	-0.916	23.703	-0.297	-0.297	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.011	-0.008	26.749	0.022	0.022	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.034	0.024	23.917	0.018	0.018	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.004	-0.007	23.763	0.014	0.014	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.070	0.038	26.733	0.014	0.014	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.856	-0.895	30.078	-0.208	-0.208	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.039	-0.032	24.534	0.007	0.007	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.874	-0.943	27.956	-0.281	-0.281	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.820	0.891	30.172	0.229	0.229	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.048	-0.004	28.533	0.014	0.014	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.050	0.008	32.456	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.074	-0.021	27.941	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.009	-0.027	25.286	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.028	0.023	30.684	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.038	32.088	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.029	-0.004	26.105	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.020	-0.003	31.631	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.920	-0.947	34.528	-0.118	-0.118	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.072	-0.011	29.521	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.054	0.032	32.229	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.046	0.026	31.778	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.864	-0.951	29.947	-0.171	-0.171	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.024	0.017	27.368	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.050	-0.035	27.021	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.003	0.005	26.404	-0.026	-0.026	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.047	-0.033	23.503	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.029	-0.006	22.810	-0.047	-0.047	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.830	0.876	23.295	0.252	0.252	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.017	0.009	19.652	-0.083	-0.083	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.017	0.009	18.429	-0.071	-0.071	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.897	0.961	19.224	0.262	0.262	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.013	-0.020	20.905	-0.036	-0.036	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.057	-0.016	17.200	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	177	GLN	0	0.013	0.000	15.119	-0.214	-0.214	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.025	0.010	15.037	0.115	0.115	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.018	0.007	16.934	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.109	0.033	14.372	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.789	0.909	9.302	2.073	2.073	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.018	0.006	15.483	0.048	0.048	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.013	0.003	18.068	0.045	0.045	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.798	0.896	13.963	0.742	0.742	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.020	0.007	15.424	0.036	0.036	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.091	-0.032	16.939	0.066	0.066	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.793	0.854	20.552	0.424	0.424	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.785	-0.871	16.475	-0.503	-0.503	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.054	-0.048	13.793	0.083	0.083	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.087	0.061	19.306	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.088	-0.070	22.178	0.017	0.017	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.025	0.012	24.751	0.021	0.021	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.027	-0.021	22.389	0.046	0.046	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.078	-0.003	22.504	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.017	0.016	23.160	0.015	0.015	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.019	0.010	25.962	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.030	0.019	23.037	0.013	0.013	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.041	-0.024	27.763	0.018	0.018	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.032	-0.011	30.952	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.922	0.943	27.306	0.039	0.039	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.008	0.029	27.701	0.006	0.006	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.881	0.930	29.717	0.029	0.029	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.829	-0.902	28.072	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.001	0.004	25.298	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.871	0.920	27.724	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.006	0.037	24.076	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.068	0.048	27.304	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.035	-0.027	25.991	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.004	0.017	26.413	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.036	-0.030	26.546	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.031	0.025	26.185	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.011	-0.024	28.337	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.062	0.052	30.533	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.859	-0.925	32.416	-0.082	-0.082	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.016	-0.009	34.986	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.751	-0.866	30.537	-0.175	-0.175	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.831	-0.924	34.138	-0.125	-0.125	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.935	0.974	31.501	0.170	0.170	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.041	-0.041	27.224	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.038	0.033	31.541	0.007	0.007	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.032	-0.020	34.158	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.068	-0.031	29.512	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.067	0.033	30.627	0.006	0.006	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.968	0.985	31.612	0.080	0.080	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.855	0.926	34.231	0.098	0.098	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.006	0.000	27.273	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.035	0.022	31.841	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.055	-0.023	33.429	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.071	-0.036	33.123	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.001	0.012	27.480	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.038	-0.011	31.440	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.030	-0.011	31.136	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.003	-0.013	30.747	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.806	0.875	31.067	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	CYS	0	-0.050	-0.021	31.330	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.872	0.927	31.872	0.033	0.033	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.037	-0.020	32.226	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.013	0.014	30.736	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.007	-0.042	33.976	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.011	-0.017	35.537	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.003	0.024	31.605	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.011	0.003	32.220	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	HIS	1	0.765	0.879	25.149	0.225	0.225	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.023	-0.008	23.968	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.110	0.068	26.613	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	HIS	1	0.800	0.882	20.856	0.279	0.279	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.052	-0.029	23.725	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.816	-0.885	26.343	-0.169	-0.169	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.807	-0.901	29.481	-0.085	-0.085	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.031	-0.025	26.817	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.771	-0.897	27.595	-0.077	-0.077	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.845	-0.908	30.236	-0.046	-0.046	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.037	-0.018	22.540	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.731	-0.853	24.854	-0.091	-0.091	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.018	-0.011	27.311	0.018	0.018	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.036	-0.013	29.720	0.016	0.016	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.057	-0.024	23.177	0.009	0.009	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.016	0.005	26.113	0.017	0.017	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.001	0.002	27.959	0.013	0.013	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.007	-0.006	25.198	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	LEU	0	0.011	0.001	22.962	0.011	0.011	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.921	0.975	27.079	-0.030	-0.030	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.864	-0.926	30.535	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.802	-0.885	27.954	0.030	0.030	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.075	-0.018	28.427	0.014	0.014	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.076	-0.039	29.490	0.009	0.009	0.000	0.000	0.000	0.000

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