FMO DATABASE

FMODB ID: K9G93

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	OptHSide
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	-3431589.107394
FMO2-HF: Nuclear repulsion	3321499.001406
FMO2-HF: Total energy	-110090.105989
FMO2-MP2: Total energy	-110410.26366

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.
-3.653	1.201	0.482	-1.916	-3.421	-0.002

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 : 0.031 / 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	THR	0	0.014	-0.003	2.980	-4.303	-1.380	0.091	-1.347	-1.667	-0.001
4	A	4	VAL	0	-0.009	-0.008	2.711	-0.767	0.516	0.380	-0.429	-1.234	-0.001
5	A	5	MET	0	-0.018	-0.006	3.340	0.571	1.219	0.011	-0.140	-0.520	0.000
6	A	6	ALA	0	-0.010	0.003	5.884	0.559	0.559	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.038	-0.015	7.698	0.276	0.276	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.003	0.008	9.551	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.031	-0.012	13.175	0.024	0.024	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.000	-0.005	14.986	0.045	0.045	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.885	-0.933	18.529	-0.214	-0.214	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.896	0.942	21.100	0.173	0.173	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.036	0.017	23.770	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.002	0.015	27.148	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.020	0.003	29.979	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.786	-0.886	32.930	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.920	-0.976	30.694	-0.079	-0.079	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.851	-0.933	29.925	-0.100	-0.100	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.035	-0.024	34.011	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.747	0.860	36.803	0.060	0.060	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.036	-0.018	30.045	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.041	0.036	37.313	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.001	0.000	38.827	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.795	0.894	39.608	0.049	0.049	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.832	-0.910	38.676	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.826	-0.895	41.866	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.053	-0.028	44.396	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.016	0.000	43.967	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.000	0.013	44.781	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.010	0.000	46.818	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.018	-0.008	49.725	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.887	0.928	48.550	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.009	-0.018	50.162	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.006	0.000	52.417	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.028	-0.024	54.676	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.848	-0.900	52.731	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.028	0.014	54.820	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.013	-0.009	58.189	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.922	0.961	56.711	0.024	0.024	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.754	-0.841	60.324	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.004	-0.007	62.259	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.043	-0.028	64.136	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.027	0.014	62.947	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.744	0.860	63.112	0.024	0.024	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.038	-0.017	68.135	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.071	-0.025	69.589	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.058	0.044	71.792	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.043	0.023	69.165	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.811	0.877	70.804	0.017	0.017	0.000	0.000	0.000	0.000
50	A	58	GLN	0	-0.032	-0.024	72.471	0.000	0.000	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.848	-0.914	75.566	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	60	ASN	0	0.007	0.015	78.709	0.001	0.001	0.000	0.000	0.000	0.000
53	A	61	PHE	0	-0.007	-0.009	76.239	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	62	ILE	0	0.022	0.012	81.529	0.001	0.001	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.034	-0.012	82.753	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.076	0.037	85.018	0.001	0.001	0.000	0.000	0.000	0.000
57	A	65	SER	0	-0.069	-0.051	86.661	0.000	0.000	0.000	0.000	0.000	0.000
58	A	66	CYM	-1	-0.759	-0.852	88.643	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	67	GLY	0	-0.025	-0.021	91.509	0.000	0.000	0.000	0.000	0.000	0.000
60	A	68	THR	0	0.003	0.000	87.548	0.000	0.000	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.813	-0.875	88.471	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	70	GLN	0	-0.020	-0.017	91.782	0.000	0.000	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.011	-0.001	90.731	0.000	0.000	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.776	0.864	88.179	0.015	0.015	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.019	0.008	88.480	0.000	0.000	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.019	-0.004	85.186	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.020	-0.007	84.195	0.000	0.000	0.000	0.000	0.000	0.000
68	A	76	THR	0	-0.002	-0.010	82.382	0.000	0.000	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.042	-0.022	77.838	0.000	0.000	0.000	0.000	0.000	0.000
70	A	78	GLN	0	0.012	-0.003	78.270	0.000	0.000	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.020	0.012	75.236	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	ASP	-1	-0.791	-0.908	76.290	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	81	ALA	0	-0.001	0.009	78.144	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.029	-0.024	81.496	0.000	0.000	0.000	0.000	0.000	0.000
75	A	83	SER	0	0.014	0.008	83.312	0.000	0.000	0.000	0.000	0.000	0.000
76	A	84	GLN	0	0.078	0.043	85.415	0.000	0.000	0.000	0.000	0.000	0.000
77	A	85	ALA	0	-0.015	-0.020	86.496	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.838	-0.916	88.911	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.008	-0.017	90.562	0.000	0.000	0.000	0.000	0.000	0.000
80	A	88	ASN	0	0.007	0.028	92.760	0.001	0.001	0.000	0.000	0.000	0.000
81	A	89	LEU	0	0.029	0.003	94.344	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.837	0.908	94.953	0.014	0.014	0.000	0.000	0.000	0.000
83	A	91	MET	0	0.002	0.034	96.399	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	PRO	0	0.022	0.006	101.196	0.000	0.000	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.967	0.977	103.396	0.010	0.010	0.000	0.000	0.000	0.000
86	A	94	ASN	0	0.012	-0.005	100.727	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	ASN	0	0.001	-0.009	102.426	0.000	0.000	0.000	0.000	0.000	0.000
88	A	96	GLN	0	-0.032	-0.004	103.867	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.015	-0.001	97.473	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.027	0.007	100.093	0.000	0.000	0.000	0.000	0.000	0.000
91	A	99	HIS	1	0.849	0.903	94.426	0.011	0.011	0.000	0.000	0.000	0.000
92	A	100	PHE	0	-0.021	-0.009	95.816	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.035	0.021	93.337	0.000	0.000	0.000	0.000	0.000	0.000
94	A	102	PHE	0	0.002	-0.022	88.249	0.000	0.000	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.864	0.937	92.777	0.009	0.009	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.850	-0.911	93.647	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	105	ASP	-1	-0.922	-0.946	88.022	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.826	0.896	88.473	0.011	0.011	0.000	0.000	0.000	0.000
99	A	107	GLN	0	0.072	0.022	83.783	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	108	TRP	0	-0.040	-0.017	85.514	0.001	0.001	0.000	0.000	0.000	0.000
101	A	109	LYS	1	0.866	0.934	79.393	0.013	0.013	0.000	0.000	0.000	0.000
102	A	110	LEU	0	0.017	0.003	79.768	0.000	0.000	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.022	-0.037	78.972	0.000	0.000	0.000	0.000	0.000	0.000
104	A	112	GLN	0	-0.023	-0.016	76.783	0.000	0.000	0.000	0.000	0.000	0.000
105	A	113	ILE	0	0.007	0.010	74.343	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	114	GLN	0	0.024	0.023	74.106	0.000	0.000	0.000	0.000	0.000	0.000
107	A	115	ASP	-1	-0.806	-0.887	74.253	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.019	-0.007	71.012	0.000	0.000	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.949	0.988	68.619	0.016	0.016	0.000	0.000	0.000	0.000
110	A	118	ASN	0	-0.004	-0.008	69.549	0.000	0.000	0.000	0.000	0.000	0.000
111	A	119	HIS	0	-0.039	-0.027	68.250	0.000	0.000	0.000	0.000	0.000	0.000
112	A	120	VAL	0	0.012	0.009	64.703	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	121	SER	0	0.003	-0.001	64.770	0.000	0.000	0.000	0.000	0.000	0.000
114	A	122	GLN	0	-0.039	-0.012	65.221	0.000	0.000	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.029	0.004	61.926	0.000	0.000	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.006	-0.008	60.608	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	125	TYR	0	0.022	0.025	60.436	0.000	0.000	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.027	-0.008	60.017	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.078	-0.034	55.343	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	128	THR	0	0.002	-0.007	56.066	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	129	SER	0	-0.101	-0.037	58.106	0.001	0.001	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.895	0.944	52.641	0.022	0.022	0.000	0.000	0.000	0.000
123	A	131	ASP	-1	-0.757	-0.853	50.795	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	132	GLN	0	-0.029	-0.033	50.171	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	SER	0	-0.029	-0.012	46.782	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	134	TYR	0	-0.090	-0.048	47.678	0.001	0.001	0.000	0.000	0.000	0.000
127	A	135	GLN	0	0.009	-0.002	42.171	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	136	PHE	0	0.046	0.024	46.681	0.002	0.002	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.977	1.000	46.750	0.018	0.018	0.000	0.000	0.000	0.000
130	A	138	THR	0	0.001	-0.020	47.160	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.100	0.041	48.774	0.000	0.000	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.024	-0.002	49.256	0.000	0.000	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.854	-0.905	51.524	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.054	0.025	48.825	0.001	0.001	0.000	0.000	0.000	0.000
135	A	143	LEU	0	0.014	0.013	51.936	0.001	0.001	0.000	0.000	0.000	0.000
136	A	144	LYS	1	0.983	0.991	54.269	0.023	0.023	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.030	-0.004	53.758	0.001	0.001	0.000	0.000	0.000	0.000
138	A	146	MET	0	-0.002	0.004	53.446	0.000	0.000	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.825	-0.899	56.639	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	148	ALA	0	-0.047	-0.017	59.800	0.001	0.001	0.000	0.000	0.000	0.000
141	A	149	VAL	0	0.019	-0.004	57.792	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	MET	0	0.020	0.008	58.559	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.012	0.014	61.509	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	GLN	0	-0.001	0.000	64.080	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.018	0.012	60.183	0.000	0.000	0.000	0.000	0.000	0.000
146	A	154	THR	0	-0.015	-0.023	64.320	0.001	0.001	0.000	0.000	0.000	0.000
147	A	155	ARG	1	0.920	0.975	66.619	0.019	0.019	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.034	0.015	67.575	0.001	0.001	0.000	0.000	0.000	0.000
149	A	157	ARG	1	0.958	0.977	66.254	0.025	0.025	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.004	0.006	69.257	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	ARG	1	0.863	0.924	72.056	0.017	0.017	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.042	-0.019	71.385	0.001	0.001	0.000	0.000	0.000	0.000
153	A	161	THR	0	-0.049	-0.027	71.707	0.000	0.000	0.000	0.000	0.000	0.000
154	A	162	THR	0	-0.017	-0.013	74.329	0.000	0.000	0.000	0.000	0.000	0.000
155	A	163	PRO	0	-0.015	0.018	77.037	0.000	0.000	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.029	-0.029	80.480	0.000	0.000	0.000	0.000	0.000	0.000
157	A	165	THR	0	-0.022	-0.011	82.694	0.000	0.000	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.017	0.023	85.430	0.000	0.000	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.006	-0.026	88.714	0.000	0.000	0.000	0.000	0.000	0.000
160	A	168	LEU	0	0.027	0.008	92.278	0.000	0.000	0.000	0.000	0.000	0.000
161	A	169	PRO	0	0.041	0.006	94.765	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	GLU	-1	-0.841	-0.880	90.520	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	171	ILE	0	-0.040	-0.022	90.272	0.000	0.000	0.000	0.000	0.000	0.000
164	A	172	ALA	0	-0.005	-0.002	92.625	0.000	0.000	0.000	0.000	0.000	0.000
165	A	173	ALA	0	-0.018	0.002	94.729	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	SER	0	0.027	0.024	89.807	0.000	0.000	0.000	0.000	0.000	0.000
167	A	175	GLY	0	-0.033	-0.039	91.608	0.000	0.000	0.000	0.000	0.000	0.000
168	A	176	LEU	0	-0.004	-0.008	88.434	0.000	0.000	0.000	0.000	0.000	0.000
169	A	177	THR	0	0.052	0.020	91.783	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.859	0.921	94.662	0.010	0.010	0.000	0.000	0.000	0.000
171	A	179	MET	0	-0.059	0.002	89.701	0.000	0.000	0.000	0.000	0.000	0.000
172	A	180	PHE	0	-0.013	0.014	91.382	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	ALA	0	-0.012	0.027	96.393	0.000	0.000	0.000	0.000	0.000	0.000
174	A	182	PRO	0	0.016	-0.030	98.432	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	ALA	0	0.006	-0.001	100.167	0.000	0.000	0.000	0.000	0.000	0.000
176	A	184	LEU	0	-0.023	-0.001	95.961	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	PRO	0	0.012	0.024	100.595	0.000	0.000	0.000	0.000	0.000	0.000
178	A	186	SER	0	-0.021	-0.020	101.665	0.000	0.000	0.000	0.000	0.000	0.000
179	A	187	ASP	-1	-0.884	-0.950	102.918	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	188	LEU	0	-0.009	-0.001	98.294	0.000	0.000	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.020	-0.001	95.135	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	VAL	0	0.012	0.008	91.026	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	ASN	0	-0.012	-0.011	87.512	0.000	0.000	0.000	0.000	0.000	0.000
184	A	192	VAL	0	0.006	0.000	84.129	0.000	0.000	0.000	0.000	0.000	0.000
185	A	193	TYR	0	-0.045	-0.012	81.664	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	ILE	0	0.005	-0.005	75.969	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	ASN	0	-0.033	-0.017	78.361	0.000	0.000	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.061	0.036	73.518	0.000	0.000	0.000	0.000	0.000	0.000
189	A	197	ASN	0	0.029	-0.006	71.191	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	LYS	1	0.891	0.949	73.735	0.021	0.021	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.063	0.054	77.380	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	CYS	0	-0.100	-0.047	80.059	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	LEU	0	0.037	0.019	83.151	0.000	0.000	0.000	0.000	0.000	0.000
194	A	202	THR	0	-0.042	-0.022	86.806	0.000	0.000	0.000	0.000	0.000	0.000
195	A	203	VAL	0	0.021	0.007	89.457	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	TYR	0	-0.018	-0.004	89.717	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.056	0.024	95.583	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.052	-0.026	98.165	0.000	0.000	0.000	0.000	0.000	0.000
199	A	207	HIS	0	0.043	0.017	101.512	0.000	0.000	0.000	0.000	0.000	0.000
200	A	208	ALA	0	0.004	0.008	105.010	0.000	0.000	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.014	-0.008	105.338	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	GLN	0	0.006	0.006	109.024	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.015	-0.026	112.694	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	ASN	0	-0.022	-0.018	113.935	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	SER	0	0.002	0.013	110.558	0.000	0.000	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.002	0.012	110.271	0.000	0.000	0.000	0.000	0.000	0.000
207	A	215	LYS	1	0.970	0.987	104.618	0.011	0.011	0.000	0.000	0.000	0.000
208	A	216	ASN	0	0.020	0.003	105.726	0.000	0.000	0.000	0.000	0.000	0.000
209	A	217	PHE	0	0.026	0.011	103.351	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	ARG	1	0.944	0.962	98.114	0.012	0.012	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.015	0.004	98.967	0.000	0.000	0.000	0.000	0.000	0.000
212	A	220	ALA	0	-0.013	-0.010	95.361	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	GLY	0	0.008	0.010	92.894	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	GLY	0	0.041	0.004	89.376	0.000	0.000	0.000	0.000	0.000	0.000
215	A	223	ALA	0	-0.013	-0.022	87.502	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	VAL	0	-0.005	0.016	82.609	0.000	0.000	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.019	-0.029	85.839	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	HIS	0	-0.053	-0.021	88.039	0.000	0.000	0.000	0.000	0.000	0.000
219	A	227	SER	0	0.023	0.000	91.420	0.000	0.000	0.000	0.000	0.000	0.000
220	A	228	PRO	0	-0.026	-0.025	93.515	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	GLY	0	0.026	0.029	97.018	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	ALA	0	-0.029	0.002	95.920	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	MET	0	0.001	-0.003	98.050	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	PHE	0	0.001	0.003	98.564	0.000	0.000	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.822	-0.874	100.712	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	234	TRP	0	0.050	0.019	98.731	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	GLY	0	0.053	0.025	102.713	0.000	0.000	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.062	-0.035	104.972	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	GLN	0	-0.006	0.013	105.700	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.864	0.888	105.350	0.009	0.009	0.000	0.000	0.000	0.000
231	A	239	LEU	0	-0.011	0.005	102.149	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	GLU	-1	-0.898	-0.964	101.653	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	241	VAL	0	-0.025	-0.020	95.987	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	SER	0	0.023	0.012	99.405	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.039	-0.034	97.370	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	VAL	0	-0.017	-0.009	91.336	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	HIS	0	0.006	0.012	91.994	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	LYS	1	0.902	0.937	82.422	0.017	0.017	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.015	0.030	86.078	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.833	-0.944	80.389	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	249	CYS	0	0.001	0.004	78.404	0.000	0.000	0.000	0.000	0.000	0.000
242	A	250	VAL	0	-0.017	-0.002	73.026	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	ILE	0	0.006	0.014	74.023	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	PRO	0	0.035	0.015	70.888	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	253	TRP	0	0.073	0.028	69.288	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	254	LEU	0	0.027	0.017	69.243	0.000	0.000	0.000	0.000	0.000	0.000
247	A	255	ASN	0	0.006	0.003	67.573	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	ASP	-1	-0.835	-0.895	65.538	-0.025	-0.025	0.000	0.000	0.000	0.000
249	A	257	ALA	0	-0.021	-0.006	64.926	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	258	LEU	0	-0.018	-0.011	65.551	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	259	VAL	0	-0.004	0.001	61.770	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	260	TYR	0	0.003	-0.023	59.714	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	261	PHE	0	-0.027	-0.008	60.935	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	262	THR	0	0.017	0.008	61.342	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	VAL	0	0.032	0.018	56.415	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	264	SER	0	0.017	-0.008	57.020	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.014	-0.007	57.240	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	266	GLN	0	-0.018	-0.008	56.000	0.000	0.000	0.000	0.000	0.000	0.000
259	A	267	LEU	0	0.008	0.016	51.615	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	268	CYS	0	-0.048	-0.030	52.809	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	269	GLN	0	0.003	-0.016	54.049	0.001	0.001	0.000	0.000	0.000	0.000
262	A	270	GLN	0	0.026	0.023	50.353	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	LEU	0	0.014	0.006	47.703	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	272	LYS	1	0.863	0.909	49.731	0.030	0.030	0.000	0.000	0.000	0.000
265	A	273	ASP	-1	-0.850	-0.916	50.925	-0.040	-0.040	0.000	0.000	0.000	0.000
266	A	274	LYS	1	0.817	0.884	44.677	0.053	0.053	0.000	0.000	0.000	0.000
267	A	275	ILE	0	-0.027	-0.010	46.232	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	276	SER	0	-0.030	-0.020	47.590	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	VAL	0	0.008	0.007	44.507	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	PHE	0	-0.003	0.008	39.184	0.000	0.000	0.000	0.000	0.000	0.000
271	A	279	SER	0	-0.054	-0.056	43.860	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	SER	0	-0.123	-0.040	46.207	0.001	0.001	0.000	0.000	0.000	0.000
273	A	281	TYR	0	-0.011	0.002	38.894	0.001	0.001	0.000	0.000	0.000	0.000
274	A	282	TRP	0	0.028	0.015	36.590	0.000	0.000	0.000	0.000	0.000	0.000
275	A	283	SER	0	0.015	0.009	41.657	0.003	0.003	0.000	0.000	0.000	0.000
276	A	284	TYR	0	0.029	0.008	41.892	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	285	ARG	1	0.877	0.942	41.085	0.032	0.032	0.000	0.000	0.000	0.000

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