FMO DATABASE

FMODB ID: QYVYY

Calculation Name: 5XQI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XQI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9GZN7

Base Structure: X-ray

Registration Date: 2023-06-21

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	277
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3431365.763781
FMO2-HF: Nuclear repulsion	3321277.080305
FMO2-HF: Total energy	-110088.683476
FMO2-MP2: Total energy	-110408.90817

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.
-4.235	0.657	0.467	-1.866	-3.493	0

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 : 0.039 / q_NPA : 0.006

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	THR	0	0.004	-0.007	3.085	-4.414	-1.571	0.045	-1.289	-1.599	0.001
4	A	4	VAL	0	0.002	-0.002	2.730	-0.964	0.276	0.369	-0.403	-1.206	-0.001
5	A	5	MET	0	-0.019	-0.006	3.010	0.395	1.204	0.053	-0.174	-0.688	0.000
6	A	6	ALA	0	-0.017	-0.003	5.789	0.514	0.514	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.036	-0.015	7.753	0.236	0.236	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.004	0.012	9.600	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.034	-0.013	13.157	0.023	0.023	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.008	0.000	14.972	0.044	0.044	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.920	-0.955	18.551	-0.192	-0.192	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.914	0.952	21.085	0.161	0.161	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.049	0.025	23.756	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.001	0.024	27.135	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.018	-0.004	29.963	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.814	-0.891	32.916	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.930	-0.990	30.144	-0.064	-0.064	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.876	-0.942	30.095	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.023	-0.013	34.030	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.782	0.876	36.631	0.051	0.051	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.030	-0.015	30.263	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.051	0.041	37.332	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.004	0.002	38.846	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.795	0.893	39.647	0.039	0.039	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.819	-0.905	38.609	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.881	-0.933	41.893	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.049	-0.022	44.416	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.001	-0.006	44.144	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.001	0.014	44.839	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.006	-0.001	46.841	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.021	-0.012	49.765	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.957	0.979	48.432	0.025	0.025	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.023	0.001	50.212	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.006	0.001	52.436	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.055	-0.030	53.688	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.896	-0.942	52.949	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.005	0.003	55.078	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.013	-0.013	58.205	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.961	0.980	57.030	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.885	-0.939	59.928	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.010	-0.020	62.278	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.057	-0.029	64.157	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.057	0.027	63.049	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.861	0.960	63.092	0.019	0.019	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.029	-0.014	68.159	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.109	-0.047	69.526	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.085	0.055	71.815	0.000	0.000	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.048	0.027	69.173	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.803	0.874	70.810	0.013	0.013	0.000	0.000	0.000	0.000
50	A	58	GLN	0	-0.041	-0.029	72.480	0.000	0.000	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.904	-0.950	75.572	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	60	ASN	0	0.014	0.024	78.718	0.000	0.000	0.000	0.000	0.000	0.000
53	A	61	PHE	0	0.002	-0.008	76.232	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	62	ILE	0	0.018	0.011	81.530	0.000	0.000	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.028	-0.012	82.867	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.089	0.044	85.014	0.000	0.000	0.000	0.000	0.000	0.000
57	A	65	SER	0	-0.087	-0.046	86.404	0.000	0.000	0.000	0.000	0.000	0.000
58	A	66	CYM	-1	-0.868	-0.934	88.631	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	67	GLY	0	-0.024	-0.014	91.499	0.000	0.000	0.000	0.000	0.000	0.000
60	A	68	THR	0	0.021	0.009	87.769	0.000	0.000	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.876	-0.925	88.486	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	70	GLN	0	-0.012	-0.014	91.770	0.000	0.000	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.013	-0.006	90.645	0.000	0.000	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.917	0.969	88.022	0.013	0.013	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.015	0.005	88.475	0.000	0.000	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.016	-0.004	85.179	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.027	-0.010	84.202	0.000	0.000	0.000	0.000	0.000	0.000
68	A	76	THR	0	0.008	-0.005	82.460	0.000	0.000	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.061	-0.032	77.672	0.000	0.000	0.000	0.000	0.000	0.000
70	A	78	GLN	0	0.031	0.005	78.303	0.000	0.000	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.020	0.013	75.255	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	ASP	-1	-0.849	-0.958	76.309	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.007	0.012	78.163	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.034	-0.020	81.515	0.000	0.000	0.000	0.000	0.000	0.000
75	A	83	SER	0	0.018	0.018	83.557	0.000	0.000	0.000	0.000	0.000	0.000
76	A	84	GLN	0	0.113	0.044	85.431	0.000	0.000	0.000	0.000	0.000	0.000
77	A	85	ALA	0	-0.019	-0.019	86.507	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.890	-0.936	88.919	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	87	VAL	0	0.003	-0.009	90.672	0.000	0.000	0.000	0.000	0.000	0.000
80	A	88	ASN	0	0.001	0.013	92.762	0.001	0.001	0.000	0.000	0.000	0.000
81	A	89	LEU	0	0.019	0.004	94.341	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.857	0.913	94.894	0.012	0.012	0.000	0.000	0.000	0.000
83	A	91	MET	0	-0.015	0.023	96.138	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	PRO	0	0.036	0.019	101.190	0.000	0.000	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.960	0.970	103.387	0.009	0.009	0.000	0.000	0.000	0.000
86	A	94	ASN	0	0.024	0.006	101.151	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	ASN	0	-0.011	-0.017	102.412	0.000	0.000	0.000	0.000	0.000	0.000
88	A	96	GLN	0	-0.042	-0.005	103.820	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.016	-0.003	97.452	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.027	0.006	100.081	0.000	0.000	0.000	0.000	0.000	0.000
91	A	99	HIS	1	0.884	0.923	94.803	0.009	0.009	0.000	0.000	0.000	0.000
92	A	100	PHE	0	-0.008	-0.005	95.794	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.032	0.021	93.359	0.000	0.000	0.000	0.000	0.000	0.000
94	A	102	PHE	0	-0.013	-0.019	88.079	0.000	0.000	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.939	0.977	92.790	0.007	0.007	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.920	-0.952	93.627	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	105	ASP	-1	-0.948	-0.954	88.118	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.832	0.915	88.158	0.009	0.009	0.000	0.000	0.000	0.000
99	A	107	GLN	0	0.081	0.034	83.500	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	108	TRP	0	-0.043	-0.043	85.635	0.001	0.001	0.000	0.000	0.000	0.000
101	A	109	LYS	1	0.942	0.987	80.509	0.009	0.009	0.000	0.000	0.000	0.000
102	A	110	LEU	0	0.013	0.007	79.781	0.000	0.000	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.012	-0.025	79.249	0.000	0.000	0.000	0.000	0.000	0.000
104	A	112	GLN	0	-0.028	-0.021	76.761	0.000	0.000	0.000	0.000	0.000	0.000
105	A	113	ILE	0	0.004	0.020	74.403	0.000	0.000	0.000	0.000	0.000	0.000
106	A	114	GLN	0	0.034	0.030	74.127	0.000	0.000	0.000	0.000	0.000	0.000
107	A	115	ASP	-1	-0.813	-0.892	74.278	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.016	-0.007	70.993	0.000	0.000	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.953	0.987	69.566	0.012	0.012	0.000	0.000	0.000	0.000
110	A	118	ASN	0	-0.012	-0.010	69.576	0.000	0.000	0.000	0.000	0.000	0.000
111	A	119	HIS	0	-0.041	-0.021	68.248	0.000	0.000	0.000	0.000	0.000	0.000
112	A	120	VAL	0	0.007	0.008	64.653	0.000	0.000	0.000	0.000	0.000	0.000
113	A	121	SER	0	-0.031	-0.013	64.798	0.000	0.000	0.000	0.000	0.000	0.000
114	A	122	GLN	0	0.006	0.006	65.255	0.000	0.000	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.030	0.002	61.892	0.000	0.000	0.000	0.000	0.000	0.000
116	A	124	ILE	0	0.008	0.002	60.622	0.000	0.000	0.000	0.000	0.000	0.000
117	A	125	TYR	0	0.028	0.039	60.472	0.000	0.000	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.022	0.025	60.000	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.088	-0.041	55.404	0.000	0.000	0.000	0.000	0.000	0.000
120	A	128	THR	0	-0.052	-0.033	56.105	0.000	0.000	0.000	0.000	0.000	0.000
121	A	129	SER	0	-0.070	-0.064	58.146	0.001	0.001	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.897	0.948	53.045	0.016	0.016	0.000	0.000	0.000	0.000
123	A	131	ASP	-1	-0.775	-0.865	51.004	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.052	-0.062	50.344	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	133	SER	0	-0.022	-0.002	46.785	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	134	TYR	0	-0.090	-0.054	47.733	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.018	-0.025	42.164	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	136	PHE	0	0.064	0.037	46.731	0.001	0.001	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.999	1.016	46.797	0.014	0.014	0.000	0.000	0.000	0.000
130	A	138	THR	0	-0.004	-0.030	47.205	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.113	0.048	48.760	0.000	0.000	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.003	-0.013	49.251	0.000	0.000	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.884	-0.918	52.006	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.060	0.030	48.887	0.001	0.001	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.009	0.000	51.955	0.000	0.000	0.000	0.000	0.000	0.000
136	A	144	LYS	1	0.982	0.995	54.296	0.018	0.018	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.018	0.001	53.854	0.001	0.001	0.000	0.000	0.000	0.000
138	A	146	MET	0	-0.004	0.003	53.549	0.000	0.000	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.796	-0.883	56.664	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	148	ALA	0	-0.045	-0.015	59.825	0.001	0.001	0.000	0.000	0.000	0.000
141	A	149	VAL	0	0.021	-0.002	57.720	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	MET	0	0.014	0.003	58.647	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.007	0.014	61.529	0.000	0.000	0.000	0.000	0.000	0.000
144	A	152	GLN	0	0.004	-0.004	64.034	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.011	0.008	60.160	0.000	0.000	0.000	0.000	0.000	0.000
146	A	154	THR	0	-0.024	-0.021	64.271	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	ARG	1	0.936	0.976	66.633	0.015	0.015	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.035	0.013	67.680	0.000	0.000	0.000	0.000	0.000	0.000
149	A	157	ARG	1	0.943	0.978	66.146	0.022	0.022	0.000	0.000	0.000	0.000
150	A	158	ASN	0	-0.001	0.008	69.268	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	ARG	1	0.856	0.908	72.067	0.014	0.014	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.048	-0.019	71.476	0.000	0.000	0.000	0.000	0.000	0.000
153	A	161	THR	0	-0.052	-0.035	71.739	0.000	0.000	0.000	0.000	0.000	0.000
154	A	162	THR	0	0.010	-0.002	74.335	0.000	0.000	0.000	0.000	0.000	0.000
155	A	163	PRO	0	-0.025	0.016	77.044	0.000	0.000	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.023	-0.023	80.488	0.000	0.000	0.000	0.000	0.000	0.000
157	A	165	THR	0	-0.035	-0.013	82.705	0.000	0.000	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.026	0.031	85.440	0.000	0.000	0.000	0.000	0.000	0.000
159	A	167	THR	0	0.018	0.009	88.725	0.000	0.000	0.000	0.000	0.000	0.000
160	A	168	LEU	0	0.028	0.008	92.288	0.000	0.000	0.000	0.000	0.000	0.000
161	A	169	PRO	0	0.034	0.004	94.774	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	GLU	-1	-0.858	-0.912	90.580	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	171	ILE	0	-0.039	-0.018	90.401	0.000	0.000	0.000	0.000	0.000	0.000
164	A	172	ALA	0	-0.008	-0.007	92.637	0.000	0.000	0.000	0.000	0.000	0.000
165	A	173	ALA	0	-0.026	-0.002	94.766	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	SER	0	0.008	0.007	90.000	0.000	0.000	0.000	0.000	0.000	0.000
167	A	175	GLY	0	-0.032	-0.038	91.622	0.000	0.000	0.000	0.000	0.000	0.000
168	A	176	LEU	0	-0.005	-0.016	88.602	0.000	0.000	0.000	0.000	0.000	0.000
169	A	177	THR	0	0.049	0.020	91.798	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.894	0.952	94.631	0.008	0.008	0.000	0.000	0.000	0.000
171	A	179	MET	0	-0.057	-0.005	89.918	0.000	0.000	0.000	0.000	0.000	0.000
172	A	180	PHE	0	0.001	0.020	91.529	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	ALA	0	-0.023	0.020	96.406	0.000	0.000	0.000	0.000	0.000	0.000
174	A	182	PRO	0	0.015	-0.026	98.442	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	ALA	0	0.002	-0.004	100.178	0.000	0.000	0.000	0.000	0.000	0.000
176	A	184	LEU	0	-0.027	-0.007	95.990	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	PRO	0	0.012	0.029	100.604	0.000	0.000	0.000	0.000	0.000	0.000
178	A	186	SER	0	-0.002	-0.012	101.673	0.000	0.000	0.000	0.000	0.000	0.000
179	A	187	ASP	-1	-0.887	-0.952	102.922	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	188	LEU	0	-0.001	-0.005	98.167	0.000	0.000	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.012	0.006	95.041	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	VAL	0	0.017	0.010	91.121	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	ASN	0	-0.011	-0.010	87.273	0.000	0.000	0.000	0.000	0.000	0.000
184	A	192	VAL	0	0.007	0.001	84.126	0.000	0.000	0.000	0.000	0.000	0.000
185	A	193	TYR	0	-0.032	-0.009	81.536	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	ILE	0	0.011	-0.001	76.065	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	ASN	0	-0.026	-0.015	78.363	0.000	0.000	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.088	0.038	73.158	0.000	0.000	0.000	0.000	0.000	0.000
189	A	197	ASN	0	0.026	-0.006	71.495	0.000	0.000	0.000	0.000	0.000	0.000
190	A	198	LYS	1	0.894	0.945	73.735	0.019	0.019	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.058	0.047	77.380	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	CYS	0	-0.068	-0.029	80.062	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	LEU	0	0.042	0.025	83.152	0.000	0.000	0.000	0.000	0.000	0.000
194	A	202	THR	0	-0.050	-0.030	86.808	0.000	0.000	0.000	0.000	0.000	0.000
195	A	203	VAL	0	0.032	0.016	89.458	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	TYR	0	-0.022	-0.007	89.954	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.094	0.036	95.583	0.001	0.001	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.078	0.001	98.464	0.000	0.000	0.000	0.000	0.000	0.000
199	A	207	HIS	0	0.065	0.028	101.513	0.000	0.000	0.000	0.000	0.000	0.000
200	A	208	ALA	0	-0.002	0.003	105.010	0.000	0.000	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.033	-0.017	105.401	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	GLN	0	0.017	0.009	109.026	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.031	-0.033	112.697	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	ASN	0	0.003	-0.009	114.041	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.002	0.013	110.471	0.000	0.000	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.008	0.012	110.300	0.000	0.000	0.000	0.000	0.000	0.000
207	A	215	LYS	1	0.964	0.984	105.596	0.010	0.010	0.000	0.000	0.000	0.000
208	A	216	ASN	0	0.025	0.002	105.671	0.000	0.000	0.000	0.000	0.000	0.000
209	A	217	PHE	0	0.030	0.024	102.943	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	ARG	1	0.947	0.957	98.483	0.010	0.010	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.032	0.005	98.930	0.000	0.000	0.000	0.000	0.000	0.000
212	A	220	ALA	0	-0.009	-0.009	95.306	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	GLY	0	0.009	0.010	92.902	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	GLY	0	0.026	0.002	89.387	0.000	0.000	0.000	0.000	0.000	0.000
215	A	223	ALA	0	-0.004	-0.026	87.500	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	VAL	0	-0.003	0.015	82.548	0.000	0.000	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.039	-0.034	85.843	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	HIS	0	-0.062	-0.032	88.039	0.000	0.000	0.000	0.000	0.000	0.000
219	A	227	SER	0	0.020	-0.002	91.409	0.000	0.000	0.000	0.000	0.000	0.000
220	A	228	PRO	0	-0.031	-0.026	93.510	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	GLY	0	0.043	0.038	97.012	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	ALA	0	-0.035	-0.002	95.924	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	MET	0	0.027	0.002	98.050	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	PHE	0	-0.008	-0.004	98.574	0.000	0.000	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.839	-0.890	100.719	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	234	TRP	0	0.046	0.013	98.685	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	GLY	0	0.044	0.024	102.726	0.000	0.000	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.054	-0.033	104.992	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	GLN	0	-0.005	0.011	105.721	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.887	0.910	105.352	0.008	0.008	0.000	0.000	0.000	0.000
231	A	239	LEU	0	-0.005	0.010	102.059	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	GLU	-1	-0.899	-0.955	101.641	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	241	VAL	0	-0.050	-0.029	96.045	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	SER	0	-0.014	-0.037	99.404	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.014	-0.025	97.380	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	VAL	0	-0.013	-0.007	91.273	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	HIS	0	0.009	0.006	91.979	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	LYS	1	0.921	0.963	82.916	0.015	0.015	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.028	0.040	86.104	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.925	-0.989	81.040	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	249	CYS	0	-0.004	-0.004	78.395	0.000	0.000	0.000	0.000	0.000	0.000
242	A	250	VAL	0	-0.021	-0.002	73.024	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	ILE	0	-0.002	0.009	74.115	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	PRO	0	0.030	0.010	70.998	0.000	0.000	0.000	0.000	0.000	0.000
245	A	253	TRP	0	0.089	0.040	69.296	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	254	LEU	0	0.017	0.012	69.252	0.000	0.000	0.000	0.000	0.000	0.000
247	A	255	ASN	0	0.019	0.013	67.699	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	ASP	-1	-0.868	-0.932	65.528	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	257	ALA	0	-0.019	-0.007	64.932	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	258	LEU	0	-0.025	-0.014	65.560	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	259	VAL	0	0.004	0.007	61.757	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	260	TYR	0	0.049	0.020	59.911	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	261	PHE	0	-0.027	-0.009	60.945	0.000	0.000	0.000	0.000	0.000	0.000
254	A	262	THR	0	0.023	0.005	61.099	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	VAL	0	0.019	0.011	56.449	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	264	SER	0	0.017	-0.004	57.026	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.013	-0.008	57.253	0.000	0.000	0.000	0.000	0.000	0.000
258	A	266	GLN	0	-0.025	-0.011	56.013	0.000	0.000	0.000	0.000	0.000	0.000
259	A	267	LEU	0	0.004	0.012	51.622	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	268	CYS	0	-0.037	-0.020	52.820	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	269	GLN	0	0.010	-0.009	54.064	0.001	0.001	0.000	0.000	0.000	0.000
262	A	270	GLN	0	0.018	0.021	50.331	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	LEU	0	0.003	0.003	47.930	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	272	LYS	1	0.857	0.896	49.746	0.026	0.026	0.000	0.000	0.000	0.000
265	A	273	ASP	-1	-0.875	-0.936	50.684	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	274	LYS	1	0.860	0.913	45.014	0.045	0.045	0.000	0.000	0.000	0.000
267	A	275	ILE	0	-0.016	-0.007	46.219	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	276	SER	0	-0.021	-0.013	47.576	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	VAL	0	0.009	0.012	44.413	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	PHE	0	-0.007	0.000	39.198	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	279	SER	0	-0.055	-0.052	43.844	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	SER	0	-0.123	-0.036	46.191	0.001	0.001	0.000	0.000	0.000	0.000
273	A	281	TYR	0	-0.007	0.004	38.739	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	TRP	0	0.038	0.023	36.935	0.000	0.000	0.000	0.000	0.000	0.000
275	A	283	SER	0	0.034	0.010	41.642	0.002	0.002	0.000	0.000	0.000	0.000
276	A	284	TYR	0	0.013	-0.001	41.875	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	285	ARG	1	0.899	0.965	41.067	0.023	0.023	0.000	0.000	0.000	0.000

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