FMO DATABASE

FMODB ID: ZNV4N

Calculation Name: 2YXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YXZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SL69

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	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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4077270.048845
FMO2-HF: Nuclear repulsion	3966643.72611
FMO2-HF: Total energy	-110626.322734
FMO2-MP2: Total energy	-110957.051556

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.
-8.927	-5.261	7.298	-2.199	-8.765	-0.021

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 : -0.001 / 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	LEU	0	0.096	0.034	3.080	-3.758	-1.468	0.117	-1.128	-1.280	-0.002
4	A	4	LYS	1	0.832	0.910	5.271	1.697	1.877	-0.001	-0.010	-0.169	0.000
5	A	5	ASP	-1	-0.851	-0.914	2.896	-2.843	-1.725	0.186	-0.334	-0.970	0.000
6	A	6	LEU	0	-0.060	-0.027	2.462	-5.689	-3.374	6.940	-3.511	-5.744	-0.017
7	A	7	GLY	0	0.061	0.036	3.299	2.149	-0.088	0.056	2.784	-0.602	-0.002
8	A	8	GLU	-1	-0.859	-0.928	6.738	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.825	0.873	9.982	0.427	0.427	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.025	0.019	6.623	0.100	0.100	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.054	-0.029	6.893	0.108	0.108	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.043	0.014	8.367	0.046	0.046	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.019	0.012	11.028	0.036	0.036	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.896	0.949	6.505	0.170	0.170	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.039	-0.034	10.453	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.033	0.027	12.663	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.017	0.006	14.295	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.096	-0.040	12.140	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	GLY	0	-0.003	0.001	16.742	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.042	-0.031	19.960	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.015	-0.005	21.703	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.007	-0.004	25.452	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.912	-0.958	26.441	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.024	-0.007	27.070	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.062	-0.027	29.024	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.001	0.002	26.406	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	27	PRO	0	0.018	0.026	23.363	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.021	-0.004	19.389	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.017	-0.009	18.803	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.758	-0.854	19.396	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.770	-0.862	22.089	-0.113	-0.113	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.002	-0.004	23.899	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.052	0.038	24.487	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.007	-0.018	25.131	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.023	-0.012	27.885	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	TRP	0	0.010	0.008	30.622	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.013	-0.013	34.108	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.946	-0.977	36.736	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.004	0.013	39.778	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.849	0.919	37.960	0.017	0.017	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.061	0.042	33.180	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.005	0.003	33.372	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.007	-0.009	29.548	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.025	-0.025	26.194	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.815	0.923	22.659	0.118	0.118	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.026	-0.034	21.945	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.775	-0.862	22.009	-0.128	-0.128	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.004	-0.023	21.701	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.003	0.019	20.861	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.010	0.013	18.287	0.023	0.023	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.030	0.001	22.558	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.725	0.800	19.177	0.199	0.199	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.874	-0.920	18.978	-0.269	-0.269	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.002	0.009	23.160	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.036	-0.015	25.925	0.009	0.009	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.019	0.000	27.575	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.803	0.887	30.588	0.124	0.124	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.023	-0.018	33.783	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.078	0.005	30.041	0.003	0.003	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.021	0.012	33.886	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.009	-0.009	33.139	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.004	0.023	33.994	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.757	-0.868	33.957	-0.072	-0.072	0.000	0.000	0.000	0.000
64	A	64	VAL	0	-0.014	0.002	28.518	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.036	0.016	30.290	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.060	-0.030	32.400	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.841	0.872	26.907	0.135	0.135	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.023	0.014	28.085	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.023	-0.008	28.863	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.032	-0.014	31.517	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.041	0.041	26.237	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.009	-0.028	26.643	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.045	-0.033	28.335	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.051	-0.024	29.661	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.756	-0.871	25.296	-0.113	-0.113	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.048	-0.026	28.391	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.025	-0.012	30.679	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.019	0.014	29.635	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.721	0.890	26.965	0.079	0.079	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.055	-0.018	31.118	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.012	0.000	33.583	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.870	0.920	34.528	0.031	0.031	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.029	0.006	34.065	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.060	-0.022	35.716	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.022	-0.023	35.519	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.008	0.005	31.139	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.008	0.001	29.654	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.019	-0.013	29.559	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.022	0.018	26.796	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.021	-0.004	26.632	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.010	-0.005	23.440	0.009	0.009	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.000	-0.010	26.914	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.051	0.022	28.486	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.849	-0.910	30.493	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.947	-0.964	33.514	-0.022	-0.022	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.086	-0.027	31.781	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.875	-0.945	35.030	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.912	-0.960	37.348	-0.026	-0.026	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.018	0.004	38.868	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.006	-0.005	31.589	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.036	0.008	34.069	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.017	-0.002	35.696	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.880	-0.963	37.519	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.029	0.002	30.904	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.002	0.002	34.479	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.909	0.950	36.308	0.036	0.036	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.043	0.029	36.088	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.009	0.011	33.338	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.001	-0.011	35.058	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.807	-0.874	38.546	-0.042	-0.042	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.003	-0.004	35.178	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.005	0.005	36.679	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.855	0.915	37.927	0.043	0.043	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.785	0.881	39.293	0.055	0.055	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.008	0.001	35.479	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.041	-0.012	40.042	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.025	0.003	37.964	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.020	-0.020	38.838	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.005	0.003	34.766	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.031	-0.022	35.599	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.002	0.002	35.630	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.014	-0.028	31.761	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.874	-0.910	28.564	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.066	-0.041	30.433	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.028	-0.006	26.474	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.870	0.903	28.054	0.011	0.011	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.002	-0.010	25.142	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.029	-0.012	22.971	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.801	-0.880	21.035	-0.157	-0.157	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.010	0.003	25.489	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.015	-0.001	22.833	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.035	-0.014	24.489	0.016	0.016	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.025	0.016	22.047	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.013	-0.005	24.807	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.021	0.010	25.794	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.032	0.019	27.747	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.015	0.006	29.528	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.042	0.012	32.056	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.017	0.010	34.110	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.052	0.026	34.363	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.913	-0.946	36.334	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.015	-0.013	37.787	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.014	0.016	32.083	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.048	-0.012	32.114	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.021	0.007	27.942	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.800	0.867	20.394	0.124	0.124	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.849	0.920	26.611	0.049	0.049	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.029	0.012	28.452	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.001	-0.002	30.092	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.023	-0.020	30.968	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.003	-0.001	33.282	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.794	-0.872	33.410	-0.055	-0.055	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.011	-0.014	34.699	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.003	0.008	29.817	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.093	-0.095	33.608	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	LEU	0	0.004	0.017	30.585	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.017	0.008	33.885	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.000	-0.005	34.759	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.927	-0.971	36.426	-0.076	-0.076	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.819	0.898	32.188	0.094	0.094	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.024	0.006	28.164	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.054	0.025	30.637	0.006	0.006	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.702	0.813	31.703	0.084	0.084	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.012	0.002	28.215	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.073	0.046	27.659	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.019	-0.006	28.669	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.002	-0.002	31.416	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.010	0.004	24.949	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.780	0.879	27.165	0.168	0.168	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.007	-0.012	29.211	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	HIS	0	-0.028	-0.011	27.335	0.013	0.013	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.011	0.009	24.057	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.863	-0.943	28.206	-0.138	-0.138	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.025	0.002	31.234	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.823	0.917	33.465	0.120	0.120	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.038	0.027	35.624	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.077	0.024	34.499	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.984	-0.989	38.728	-0.062	-0.062	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.001	0.001	42.200	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.014	-0.010	38.855	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.006	-0.002	39.587	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.835	0.883	39.649	0.073	0.073	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.011	0.019	34.423	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.929	0.978	35.138	0.073	0.073	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.866	-0.917	36.276	-0.076	-0.076	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.014	-0.003	34.066	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.031	0.017	31.594	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.040	-0.019	32.280	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.106	-0.080	34.750	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.027	0.017	31.335	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.002	-0.008	34.059	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.029	0.042	33.594	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.760	0.842	35.310	0.080	0.080	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.060	0.029	37.706	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.894	-0.969	39.890	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.030	0.016	34.340	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.038	0.025	37.086	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.091	-0.034	39.923	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.005	-0.010	38.446	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.059	0.009	38.405	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.009	-0.009	38.312	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.104	-0.041	39.691	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.015	-0.007	35.279	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.739	0.837	33.474	0.049	0.049	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.031	-0.003	30.650	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.082	-0.052	29.642	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.009	0.008	23.210	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.801	-0.925	25.926	-0.105	-0.105	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.062	-0.041	24.836	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	210	SER	0	0.029	-0.008	21.496	0.010	0.010	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.832	-0.879	18.465	-0.267	-0.267	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.025	0.031	20.926	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.003	0.007	23.204	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.004	0.000	22.502	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.725	-0.841	16.670	-0.296	-0.296	0.000	0.000	0.000	0.000
216	A	216	THR	0	-0.018	-0.013	20.212	0.008	0.008	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.015	-0.026	22.746	0.014	0.014	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.024	-0.031	18.960	0.005	0.005	0.000	0.000	0.000	0.000
219	A	219	GLN	0	-0.019	-0.006	17.665	0.031	0.031	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.029	-0.008	20.317	0.017	0.017	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.014	0.002	21.849	0.012	0.012	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.827	-0.902	17.475	-0.191	-0.191	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.089	-0.033	20.006	0.015	0.015	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.053	-0.013	22.774	0.013	0.013	0.000	0.000	0.000	0.000
225	A	225	VAL	0	-0.077	-0.037	23.880	0.009	0.009	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.038	0.034	24.927	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.027	-0.024	25.716	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.883	-0.953	28.141	-0.092	-0.092	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.024	0.008	29.222	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.840	-0.935	32.244	-0.087	-0.087	0.000	0.000	0.000	0.000
231	A	231	ALA	0	-0.051	-0.025	35.264	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.060	0.018	30.360	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	PRO	0	-0.047	0.004	33.543	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.052	0.009	34.665	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	TYR	0	0.008	0.010	35.707	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.031	0.003	39.423	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.788	-0.864	39.304	-0.086	-0.086	0.000	0.000	0.000	0.000
238	A	238	VAL	0	0.040	0.021	34.277	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.004	0.005	36.644	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	240	ALA	0	-0.037	-0.016	38.740	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.033	-0.017	32.692	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.037	0.020	34.715	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.037	-0.003	35.748	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.032	-0.032	35.991	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	GLU	-1	-0.899	-0.957	36.343	-0.097	-0.097	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.905	-0.950	31.757	-0.138	-0.138	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.020	0.014	31.603	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.032	-0.022	31.660	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.022	0.005	31.121	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.833	-0.894	26.595	-0.195	-0.195	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.029	-0.020	27.303	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.028	-0.027	28.624	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.057	-0.009	25.694	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	TYR	0	-0.061	-0.055	21.470	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.003	0.006	23.854	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.001	0.005	23.579	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.867	-0.929	23.963	-0.153	-0.153	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.812	-0.889	25.893	-0.158	-0.158	0.000	0.000	0.000	0.000
259	A	259	PHE	0	-0.001	-0.003	24.442	0.012	0.012	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.672	-0.791	29.058	-0.075	-0.075	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.030	0.015	29.801	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.011	0.006	27.412	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	LEU	0	-0.045	-0.027	30.218	0.004	0.004	0.000	0.000	0.000	0.000
264	A	264	VAL	0	0.024	0.016	29.743	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.012	-0.010	32.992	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.039	0.032	36.701	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	GLN	0	0.026	-0.008	38.737	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.859	-0.912	40.526	-0.040	-0.040	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.013	0.007	42.338	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	ALA	0	-0.001	0.015	41.335	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.040	0.019	42.460	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.023	-0.010	45.471	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.036	0.015	39.434	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.774	-0.857	42.407	-0.055	-0.055	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.025	-0.015	44.007	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.829	0.906	44.448	0.038	0.038	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.036	0.020	41.877	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.984	0.997	43.777	0.045	0.045	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.054	-0.030	46.676	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.832	0.890	45.347	0.039	0.039	0.000	0.000	0.000	0.000
281	A	281	GLY	0	0.004	0.022	45.696	0.000	0.000	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.011	0.024	38.078	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.036	-0.005	39.586	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	LEU	0	0.000	-0.002	37.531	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	PHE	0	-0.007	0.006	35.935	0.003	0.003	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.896	0.937	36.747	0.058	0.058	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.014	0.005	32.784	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.018	0.005	34.001	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.833	0.939	33.327	0.074	0.074	0.000	0.000	0.000	0.000
290	A	290	VAL	0	0.058	0.046	29.448	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.046	-0.010	30.053	0.008	0.008	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.022	0.000	29.781	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.026	-0.006	27.568	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.917	-0.953	21.428	-0.136	-0.136	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.026	0.022	22.522	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.019	0.005	22.806	0.012	0.012	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.077	-0.042	25.277	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.016	0.011	28.414	0.008	0.008	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.852	0.901	30.545	0.089	0.089	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.007	0.014	32.331	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	ALA	0	-0.002	0.007	30.066	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.008	-0.016	24.971	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.021	0.020	24.014	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.010	0.000	21.128	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.805	0.892	15.607	0.261	0.261	0.000	0.000	0.000	0.000

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