FMO DATABASE

FMODB ID: ZVNQN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3954746.057859
FMO2-HF: Nuclear repulsion	3847488.812094
FMO2-HF: Total energy	-107257.245766
FMO2-MP2: Total energy	-107572.223117

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-12.365	-6.397	3.138	-4.289	-4.817	-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 : 0.022 / q_NPA : -0.001

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	0.074	0.040	2.249	-7.714	-2.572	3.101	-4.062	-4.181	-0.013
4	A	4	TYR	0	-0.027	-0.008	4.291	1.501	1.788	-0.001	-0.024	-0.262	0.000
5	A	5	LYS	1	0.888	0.953	6.409	1.308	1.308	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.000	-0.002	9.151	0.005	0.005	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.040	-0.028	11.486	0.020	0.020	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.888	-0.960	14.904	0.542	0.542	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.023	-0.008	17.182	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.029	-0.017	20.664	0.039	0.039	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.041	-0.011	23.512	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.916	-0.958	23.454	0.386	0.386	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.024	0.008	21.905	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.003	-0.027	22.142	0.064	0.064	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.028	0.032	21.749	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.025	0.011	15.132	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.027	0.001	18.089	-0.024	-0.024	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.017	0.000	12.645	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.009	-0.003	14.574	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.016	0.009	12.604	-0.107	-0.107	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.011	0.063	12.851	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.007	-0.014	16.457	0.016	0.016	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.006	-0.015	17.607	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.029	-0.021	18.447	0.040	0.040	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.023	-0.004	17.424	0.044	0.044	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.698	-0.833	12.840	-1.003	-1.003	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.018	-0.026	11.422	0.216	0.216	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.778	0.855	13.956	0.903	0.903	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.040	0.021	16.547	0.103	0.103	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.008	-0.058	15.897	0.058	0.058	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.029	-0.014	18.469	0.073	0.073	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.035	0.022	19.374	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.737	0.837	20.996	0.186	0.186	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.010	0.013	16.880	0.024	0.024	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.899	-0.954	19.955	0.014	0.014	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.881	0.956	22.536	0.096	0.096	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.028	-0.021	21.209	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.085	0.026	18.738	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.933	-0.939	21.598	0.088	0.088	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.073	-0.050	24.585	0.024	0.024	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.066	-0.035	21.356	0.016	0.016	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.071	0.060	16.841	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.014	0.002	15.591	-0.046	-0.046	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.001	0.007	10.232	0.053	0.053	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.019	0.000	10.944	-0.023	-0.023	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.001	-0.015	7.519	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.748	-0.860	8.086	-1.320	-1.320	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.033	-0.034	8.349	-0.250	-0.250	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.048	0.021	9.945	-0.153	-0.153	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.026	-0.027	10.694	0.307	0.307	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.058	-0.044	11.565	0.269	0.269	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.046	0.012	10.616	-0.269	-0.269	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.972	-0.996	7.525	-1.763	-1.763	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.793	-0.861	6.470	-3.933	-3.933	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.102	-0.056	3.341	-1.592	-1.053	0.038	-0.203	-0.374	-0.002
56	A	56	SER	0	-0.020	-0.026	6.498	0.225	0.225	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.020	0.024	8.044	0.169	0.169	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.003	-0.010	10.586	0.068	0.068	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.937	-0.964	13.699	-0.589	-0.589	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.937	-0.966	11.588	-0.520	-0.520	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.060	-0.029	14.504	-0.040	-0.040	0.000	0.000	0.000	0.000
62	A	62	TRP	0	-0.030	-0.023	11.898	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.060	0.020	14.840	0.017	0.017	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.033	-0.023	15.763	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.934	-0.933	16.274	-0.070	-0.070	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.031	0.019	8.468	0.108	0.108	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.008	-0.009	11.623	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.009	-0.018	11.855	0.026	0.026	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.018	0.022	10.747	0.130	0.130	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.061	-0.026	6.874	0.248	0.248	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.003	-0.018	8.215	0.192	0.192	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.725	-0.828	10.599	0.358	0.358	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.910	0.960	7.639	-0.323	-0.323	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.022	-0.002	5.884	0.475	0.475	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.028	-0.011	8.574	0.143	0.143	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.871	-0.931	12.084	0.926	0.926	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.856	0.927	7.179	-3.174	-3.174	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.013	-0.026	10.305	0.049	0.049	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.895	0.970	15.370	-0.884	-0.884	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.931	-0.958	17.611	0.468	0.468	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.810	0.931	17.526	-0.486	-0.486	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.028	0.014	20.339	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.013	0.001	16.036	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.023	0.013	19.191	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.015	0.006	15.122	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.017	-0.001	17.734	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.011	-0.003	17.484	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.028	0.023	19.081	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.019	0.010	20.101	-0.041	-0.041	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.127	-0.025	15.516	0.048	0.048	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.124	0.054	16.782	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.009	0.002	17.620	0.037	0.037	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.778	0.896	20.500	0.383	0.383	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.017	0.010	14.241	0.033	0.033	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.037	0.023	17.716	0.041	0.041	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.005	-0.010	18.717	0.045	0.045	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.009	-0.013	18.319	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.017	-0.028	14.420	0.024	0.024	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.004	0.003	18.482	0.041	0.041	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.091	-0.042	21.503	0.019	0.019	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.069	-0.041	20.340	0.028	0.028	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.012	0.003	17.555	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	HIS	1	0.798	0.866	16.488	-0.130	-0.130	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.016	0.012	14.588	0.042	0.042	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.009	-0.008	17.728	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.015	-0.001	18.063	0.022	0.022	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.010	-0.014	20.631	0.000	0.000	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.025	0.003	22.463	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.035	-0.017	21.149	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.006	0.004	22.020	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.022	-0.005	22.021	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.701	-0.821	23.362	-0.200	-0.200	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.029	-0.052	24.272	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.015	-0.022	22.729	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.032	-0.026	25.084	0.014	0.014	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.065	0.031	25.075	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.045	0.025	26.698	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.077	-0.041	27.306	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.953	0.982	30.612	0.082	0.082	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.878	-0.937	33.352	-0.086	-0.086	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.849	-0.945	33.505	-0.123	-0.123	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.003	0.004	34.405	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.067	0.037	34.367	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.073	-0.038	30.045	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.014	-0.007	30.633	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.901	-0.951	32.531	-0.156	-0.156	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.817	0.893	25.570	0.259	0.259	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.944	0.971	27.339	0.183	0.183	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.021	0.028	28.788	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.013	0.006	29.685	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.800	-0.907	25.124	-0.330	-0.330	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.873	-0.932	26.066	-0.332	-0.332	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.072	-0.045	27.547	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.899	0.952	26.442	0.283	0.283	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.034	0.023	23.636	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.864	0.937	24.922	0.259	0.259	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.024	0.015	27.604	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.046	-0.009	22.207	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.863	-0.950	22.378	-0.523	-0.523	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.100	-0.033	24.532	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.020	-0.013	27.932	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.028	0.025	24.748	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.029	-0.019	21.488	0.025	0.025	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.901	-0.957	24.138	-0.312	-0.312	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.005	-0.009	27.095	0.021	0.021	0.000	0.000	0.000	0.000
146	A	146	PHE	0	0.044	0.029	24.385	0.016	0.016	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.004	-0.008	24.349	0.014	0.014	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.044	0.026	27.132	0.014	0.014	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.891	-0.940	30.776	-0.237	-0.237	0.000	0.000	0.000	0.000
150	A	150	TRP	0	-0.079	-0.056	24.586	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.889	-0.951	28.809	-0.274	-0.274	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.929	0.980	30.355	0.229	0.229	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.062	-0.015	28.928	0.015	0.015	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.059	0.016	32.815	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.068	-0.019	27.918	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.034	-0.037	25.881	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.044	0.036	31.276	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.038	-0.067	32.353	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.036	0.000	26.639	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.065	-0.018	32.212	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.914	-0.953	35.083	-0.121	-0.121	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.078	-0.014	29.638	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.050	0.042	32.152	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.050	0.014	32.257	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.887	-0.959	30.033	-0.181	-0.181	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.043	0.028	27.642	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.054	-0.037	27.427	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	168	HIS	0	-0.006	0.001	26.356	-0.022	-0.022	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.037	-0.026	23.906	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.001	0.008	23.214	-0.051	-0.051	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.864	0.903	23.485	0.262	0.262	0.000	0.000	0.000	0.000
172	A	172	GLN	0	0.033	0.016	19.929	-0.085	-0.085	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.027	-0.019	18.765	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.924	0.985	19.226	0.281	0.281	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.018	-0.016	21.070	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.061	-0.004	17.661	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.009	-0.003	15.426	-0.203	-0.203	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.022	0.005	15.471	0.108	0.108	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.039	0.009	17.297	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	180	HIS	0	0.116	0.045	14.776	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.911	0.979	10.319	1.912	1.912	0.000	0.000	0.000	0.000
182	A	182	MET	0	-0.008	0.015	15.691	0.058	0.058	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.030	0.008	18.773	0.051	0.051	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.806	0.904	14.868	0.775	0.775	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.009	0.004	16.101	0.036	0.036	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.094	-0.039	17.564	0.065	0.065	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.919	0.944	21.248	0.459	0.459	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.779	-0.859	17.234	-0.541	-0.541	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.050	-0.048	13.927	0.084	0.084	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.068	0.042	19.398	0.015	0.015	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.065	-0.060	22.217	0.019	0.019	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.013	0.008	24.718	0.022	0.022	0.000	0.000	0.000	0.000
193	A	193	GLN	0	0.001	-0.004	22.576	0.029	0.029	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.091	0.001	22.371	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.034	0.022	23.038	0.015	0.015	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.090	0.036	26.083	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.017	0.006	22.946	0.016	0.016	0.000	0.000	0.000	0.000
198	A	198	TRP	0	-0.055	-0.037	27.669	0.020	0.020	0.000	0.000	0.000	0.000
199	A	199	PRO	0	-0.036	-0.022	30.778	0.010	0.010	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.895	0.924	26.845	0.039	0.039	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.036	0.035	27.523	0.007	0.007	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.988	1.009	29.633	0.024	0.024	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.924	-0.943	28.177	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.013	0.017	25.212	0.013	0.013	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.868	0.897	27.777	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.003	0.034	24.162	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.069	0.046	27.560	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.034	-0.020	26.181	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.013	0.007	26.724	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.036	-0.033	26.833	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.025	0.018	26.343	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	ALA	0	-0.001	-0.010	28.592	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.068	0.050	30.936	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.925	-0.979	32.641	-0.083	-0.083	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.003	0.003	35.408	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.754	-0.851	30.609	-0.180	-0.180	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.839	-0.917	34.143	-0.136	-0.136	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.936	0.964	30.409	0.192	0.192	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.049	-0.051	27.406	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.058	0.052	31.860	0.009	0.009	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.073	-0.042	34.469	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.069	-0.039	29.756	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.066	0.033	31.018	0.007	0.007	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.956	0.970	32.027	0.079	0.079	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.896	0.955	34.440	0.100	0.100	0.000	0.000	0.000	0.000
226	A	226	MET	0	0.003	-0.002	27.513	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.025	0.014	31.957	0.008	0.008	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.037	-0.013	33.464	0.010	0.010	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.081	-0.035	33.118	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.004	0.007	27.768	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	PRO	0	-0.027	0.000	31.357	0.000	0.000	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.040	-0.023	31.364	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.020	0.013	31.014	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.964	0.981	31.330	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	CYS	0	-0.032	-0.011	31.484	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.913	0.953	32.177	0.032	0.032	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.005	-0.013	32.527	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	238	ILE	0	0.021	0.016	30.869	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.044	0.007	34.246	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.023	-0.014	36.032	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.044	0.039	31.737	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.003	-0.007	32.390	0.006	0.006	0.000	0.000	0.000	0.000
243	A	243	HIS	1	0.764	0.850	25.369	0.229	0.229	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.025	-0.010	23.987	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.124	0.072	26.657	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	HIS	1	0.764	0.841	21.197	0.282	0.282	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.057	-0.035	24.128	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.799	-0.856	26.635	-0.168	-0.168	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.827	-0.917	29.861	-0.086	-0.086	0.000	0.000	0.000	0.000
250	A	250	SER	0	-0.091	-0.071	26.908	0.000	0.000	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.805	-0.897	28.210	-0.073	-0.073	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.885	-0.915	30.704	-0.043	-0.043	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.062	-0.038	22.636	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.734	-0.871	25.458	-0.089	-0.089	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.033	-0.028	27.545	0.020	0.020	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.053	-0.031	29.554	0.014	0.014	0.000	0.000	0.000	0.000
257	A	257	ILE	0	-0.048	-0.012	23.547	0.011	0.011	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.026	0.007	26.268	0.019	0.019	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.006	0.012	28.190	0.015	0.015	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.000	0.003	25.357	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.025	-0.028	23.438	0.011	0.011	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.906	0.952	27.441	-0.042	-0.042	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-1.014	-1.011	30.675	0.024	0.024	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.928	-0.967	28.176	0.053	0.053	0.000	0.000	0.000	0.000
265	A	265	GLN	0	-0.115	-0.040	28.503	0.021	0.021	0.000	0.000	0.000	0.000
266	A	266	ASN	0	-0.022	0.004	29.569	0.010	0.010	0.000	0.000	0.000	0.000

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