FMO DATABASE

FMODB ID: Z676N

Calculation Name: 5CQ9-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5CQ9

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8ZQC8

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3851496.593397
FMO2-HF: Nuclear repulsion	3736177.206333
FMO2-HF: Total energy	-115319.387064
FMO2-MP2: Total energy	-115647.982367

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:36:VAL)

Summations of interaction energy for fragment #1(A:36:VAL)

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.
-7.797	-1.259	6.684	-4.164	-9.06	-0.027

Interaction energy analysis for fragmet #1(A:36:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.000

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	38	ASP	-1	-0.924	-0.974	3.890	-3.224	-0.653	-0.008	-1.278	-1.286	-0.002
4	A	39	ARG	1	1.028	1.027	2.342	0.085	0.786	2.129	-0.813	-2.018	0.003
5	A	40	PHE	0	0.053	0.013	2.311	-4.546	-1.422	4.560	-2.042	-5.642	-0.028
6	A	41	LYS	1	0.871	0.952	4.022	-0.036	0.106	0.003	-0.031	-0.114	0.000
7	A	42	ASP	-1	-0.845	-0.903	6.544	-0.229	-0.229	0.000	0.000	0.000	0.000
8	A	43	CYS	0	-0.039	-0.024	6.351	0.046	0.046	0.000	0.000	0.000	0.000
9	A	44	PHE	0	0.002	-0.002	7.606	0.055	0.055	0.000	0.000	0.000	0.000
10	A	45	ARG	1	0.770	0.883	9.466	0.317	0.317	0.000	0.000	0.000	0.000
11	A	46	THR	0	0.071	0.032	11.827	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	47	HIS	0	0.045	0.030	15.238	0.007	0.007	0.000	0.000	0.000	0.000
13	A	48	LYS	1	0.953	0.960	16.653	0.066	0.066	0.000	0.000	0.000	0.000
14	A	49	LYS	1	0.938	0.966	19.645	0.071	0.071	0.000	0.000	0.000	0.000
15	A	50	GLN	0	-0.021	-0.011	20.280	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	51	GLU	-1	-0.791	-0.904	20.749	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	52	VAL	0	-0.050	-0.018	23.618	0.007	0.007	0.000	0.000	0.000	0.000
18	A	53	LEU	0	-0.026	-0.014	25.592	0.004	0.004	0.000	0.000	0.000	0.000
19	A	54	GLU	-1	-0.921	-0.969	25.229	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	55	VAL	0	0.039	0.017	27.612	0.004	0.004	0.000	0.000	0.000	0.000
21	A	56	LEU	0	-0.049	-0.015	29.378	0.005	0.005	0.000	0.000	0.000	0.000
22	A	57	TYR	0	0.011	0.002	31.214	0.003	0.003	0.000	0.000	0.000	0.000
23	A	58	THR	0	0.040	0.017	31.517	0.002	0.002	0.000	0.000	0.000	0.000
24	A	59	LEU	0	-0.073	-0.034	33.440	0.003	0.003	0.000	0.000	0.000	0.000
25	A	60	ILE	0	-0.035	-0.021	34.843	0.002	0.002	0.000	0.000	0.000	0.000
26	A	61	HIS	0	-0.035	-0.008	35.862	0.002	0.002	0.000	0.000	0.000	0.000
27	A	62	GLY	0	-0.069	-0.021	38.898	0.002	0.002	0.000	0.000	0.000	0.000
28	A	76	THR	0	0.005	-0.018	41.158	0.000	0.000	0.000	0.000	0.000	0.000
29	A	77	GLY	0	-0.032	-0.012	42.121	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	78	MET	0	0.027	0.018	42.864	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	79	GLU	-1	-0.817	-0.915	43.925	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	80	LYS	1	0.806	0.892	36.295	0.037	0.037	0.000	0.000	0.000	0.000
33	A	81	ILE	0	-0.022	-0.003	40.372	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	82	HIS	0	0.061	0.040	42.177	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	83	ALA	0	0.025	0.021	40.839	0.000	0.000	0.000	0.000	0.000	0.000
36	A	84	PHE	0	-0.010	-0.005	33.795	0.000	0.000	0.000	0.000	0.000	0.000
37	A	85	THR	0	-0.016	-0.021	39.020	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	86	GLN	0	-0.015	-0.012	41.547	0.000	0.000	0.000	0.000	0.000	0.000
39	A	87	LEU	0	-0.052	-0.031	34.922	0.001	0.001	0.000	0.000	0.000	0.000
40	A	88	LYS	1	0.858	0.938	37.273	0.042	0.042	0.000	0.000	0.000	0.000
41	A	89	GLU	-1	-0.889	-0.945	38.734	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	90	TYR	0	-0.004	0.000	40.341	0.001	0.001	0.000	0.000	0.000	0.000
43	A	91	ALA	0	-0.031	-0.023	36.444	0.000	0.000	0.000	0.000	0.000	0.000
44	A	92	ASN	0	-0.011	0.001	38.282	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	93	PRO	0	0.085	0.044	38.483	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	94	SER	0	-0.021	-0.005	35.257	0.000	0.000	0.000	0.000	0.000	0.000
47	A	95	GLN	0	-0.057	-0.022	31.074	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	96	GLN	0	-0.006	-0.017	34.684	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	97	ASP	-1	-0.932	-0.974	35.178	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	98	ARG	1	0.760	0.867	27.163	0.054	0.054	0.000	0.000	0.000	0.000
51	A	99	PHE	0	-0.002	0.010	31.603	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	100	VAL	0	0.004	-0.002	32.530	0.003	0.003	0.000	0.000	0.000	0.000
53	A	101	MET	0	-0.026	-0.009	34.733	0.000	0.000	0.000	0.000	0.000	0.000
54	A	102	ARG	1	0.855	0.925	31.603	0.065	0.065	0.000	0.000	0.000	0.000
55	A	103	PHE	0	0.015	0.016	36.818	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	104	ASP	-1	-0.825	-0.896	33.995	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	105	MET	0	-0.001	-0.014	32.701	0.003	0.003	0.000	0.000	0.000	0.000
58	A	106	ASN	0	-0.061	-0.029	36.139	0.001	0.001	0.000	0.000	0.000	0.000
59	A	107	GLN	0	-0.011	-0.012	38.369	0.003	0.003	0.000	0.000	0.000	0.000
60	A	108	THR	0	-0.028	-0.019	37.446	0.002	0.002	0.000	0.000	0.000	0.000
61	A	109	GLN	0	-0.075	-0.053	34.175	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	110	VAL	0	0.059	0.053	37.499	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	111	LEU	0	-0.054	-0.040	31.893	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	112	PHE	0	0.051	0.026	33.596	0.002	0.002	0.000	0.000	0.000	0.000
65	A	113	GLU	-1	-0.823	-0.915	29.904	-0.073	-0.073	0.000	0.000	0.000	0.000
66	A	114	ILE	0	0.044	0.029	28.614	0.004	0.004	0.000	0.000	0.000	0.000
67	A	115	ASP	-1	-0.865	-0.915	25.929	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	116	GLY	0	0.005	0.009	26.133	0.002	0.002	0.000	0.000	0.000	0.000
69	A	117	LYS	1	0.782	0.885	22.155	0.079	0.079	0.000	0.000	0.000	0.000
70	A	118	VAL	0	0.025	0.017	26.067	0.006	0.006	0.000	0.000	0.000	0.000
71	A	119	ILE	0	-0.053	-0.024	27.265	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	120	ASP	-1	-0.762	-0.849	29.603	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	121	LYS	1	0.856	0.913	30.945	0.060	0.060	0.000	0.000	0.000	0.000
74	A	122	CYS	0	-0.019	-0.013	35.036	0.004	0.004	0.000	0.000	0.000	0.000
75	A	123	ASN	0	-0.039	-0.001	38.071	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	124	LEU	0	0.066	0.046	39.982	0.002	0.002	0.000	0.000	0.000	0.000
77	A	125	HIS	0	0.054	0.025	41.535	0.001	0.001	0.000	0.000	0.000	0.000
78	A	126	ARG	1	0.977	0.976	41.375	0.030	0.030	0.000	0.000	0.000	0.000
79	A	127	LEU	0	-0.002	0.006	42.975	0.001	0.001	0.000	0.000	0.000	0.000
80	A	128	LEU	0	-0.010	0.001	45.027	0.002	0.002	0.000	0.000	0.000	0.000
81	A	129	ASN	0	-0.075	-0.040	47.656	0.001	0.001	0.000	0.000	0.000	0.000
82	A	130	VAL	0	0.006	-0.013	47.909	0.001	0.001	0.000	0.000	0.000	0.000
83	A	131	SER	0	0.067	0.039	46.919	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	132	GLU	-1	-0.896	-0.966	42.712	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	133	ASN	0	-0.085	-0.056	44.275	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	134	CYS	0	-0.016	0.002	46.533	0.001	0.001	0.000	0.000	0.000	0.000
87	A	135	ILE	0	-0.033	-0.005	46.551	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	136	PHE	0	0.016	-0.004	45.603	0.002	0.002	0.000	0.000	0.000	0.000
89	A	137	LYS	1	0.772	0.867	47.318	0.028	0.028	0.000	0.000	0.000	0.000
90	A	138	VAL	0	0.032	0.008	44.137	0.000	0.000	0.000	0.000	0.000	0.000
91	A	139	MET	0	-0.059	-0.001	45.117	0.002	0.002	0.000	0.000	0.000	0.000
92	A	140	GLU	-1	-0.863	-0.932	45.407	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	141	GLU	-1	-0.939	-0.984	41.100	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	142	ASP	-1	-0.882	-0.947	44.885	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	143	GLU	-1	-0.819	-0.918	47.962	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	144	GLU	-1	-0.832	-0.912	40.548	-0.045	-0.045	0.000	0.000	0.000	0.000
97	A	145	GLU	-1	-0.875	-0.951	44.650	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	146	LEU	0	-0.034	-0.010	45.695	0.001	0.001	0.000	0.000	0.000	0.000
99	A	147	PHE	0	0.034	-0.005	44.526	0.001	0.001	0.000	0.000	0.000	0.000
100	A	148	LEU	0	0.016	0.003	41.430	0.001	0.001	0.000	0.000	0.000	0.000
101	A	149	LYS	1	0.847	0.928	45.289	0.031	0.031	0.000	0.000	0.000	0.000
102	A	150	ILE	0	0.007	0.004	48.045	0.001	0.001	0.000	0.000	0.000	0.000
103	A	151	CYS	0	-0.037	-0.027	45.804	0.001	0.001	0.000	0.000	0.000	0.000
104	A	152	ILE	0	-0.030	-0.011	44.743	0.001	0.001	0.000	0.000	0.000	0.000
105	A	153	LYS	1	0.796	0.899	47.093	0.022	0.022	0.000	0.000	0.000	0.000
106	A	154	TYR	0	-0.008	-0.029	49.458	0.002	0.002	0.000	0.000	0.000	0.000
107	A	155	GLY	0	0.018	0.008	47.024	0.001	0.001	0.000	0.000	0.000	0.000
108	A	156	GLU	-1	-0.870	-0.935	48.035	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	157	LYS	1	0.788	0.881	50.214	0.019	0.019	0.000	0.000	0.000	0.000
110	A	158	ILE	0	-0.011	-0.006	49.061	0.001	0.001	0.000	0.000	0.000	0.000
111	A	159	SER	0	-0.060	-0.042	47.650	0.001	0.001	0.000	0.000	0.000	0.000
112	A	160	ARG	1	0.876	0.946	49.717	0.015	0.015	0.000	0.000	0.000	0.000
113	A	161	TYR	0	-0.040	-0.020	52.708	0.001	0.001	0.000	0.000	0.000	0.000
114	A	162	PRO	0	0.072	0.038	52.430	0.000	0.000	0.000	0.000	0.000	0.000
115	A	163	GLU	-1	-0.880	-0.951	54.832	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	164	LEU	0	-0.055	-0.036	56.309	0.000	0.000	0.000	0.000	0.000	0.000
117	A	165	LEU	0	-0.058	-0.021	53.312	0.000	0.000	0.000	0.000	0.000	0.000
118	A	166	GLU	-1	-0.893	-0.912	57.805	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	167	GLY	0	-0.007	-0.005	61.371	0.000	0.000	0.000	0.000	0.000	0.000
120	A	168	PHE	0	-0.049	-0.038	62.790	0.000	0.000	0.000	0.000	0.000	0.000
121	A	169	ALA	0	0.119	0.057	57.278	0.000	0.000	0.000	0.000	0.000	0.000
122	A	170	ASN	0	-0.027	-0.010	58.176	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	171	LYS	1	0.882	0.935	60.049	0.012	0.012	0.000	0.000	0.000	0.000
124	A	172	LEU	0	0.014	0.016	52.903	0.000	0.000	0.000	0.000	0.000	0.000
125	A	173	LYS	1	0.905	0.959	56.386	0.017	0.017	0.000	0.000	0.000	0.000
126	A	174	ASP	-1	-0.881	-0.952	57.357	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	175	ALA	0	-0.007	-0.001	58.163	0.000	0.000	0.000	0.000	0.000	0.000
128	A	176	VAL	0	-0.027	-0.005	53.636	0.000	0.000	0.000	0.000	0.000	0.000
129	A	177	ASN	0	-0.071	-0.067	56.607	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	178	GLU	-1	-0.852	-0.927	59.266	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	179	ASP	-1	-0.800	-0.880	56.260	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	180	ASP	-1	-0.726	-0.847	58.670	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	181	ASP	-1	-0.826	-0.889	54.406	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	182	VAL	0	-0.039	-0.018	53.627	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	183	LYS	1	0.782	0.886	55.727	0.016	0.016	0.000	0.000	0.000	0.000
136	A	184	ASP	-1	-0.801	-0.872	57.510	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	185	GLU	-1	-0.827	-0.901	51.258	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	186	VAL	0	0.014	0.001	54.608	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	187	TYR	0	0.014	0.000	56.168	0.000	0.000	0.000	0.000	0.000	0.000
140	A	188	LYS	1	0.821	0.908	52.666	0.025	0.025	0.000	0.000	0.000	0.000
141	A	189	LEU	0	0.006	0.031	51.526	0.000	0.000	0.000	0.000	0.000	0.000
142	A	190	MET	0	-0.005	0.001	55.048	0.000	0.000	0.000	0.000	0.000	0.000
143	A	191	ARG	1	0.749	0.862	57.761	0.020	0.020	0.000	0.000	0.000	0.000
144	A	192	SER	0	-0.007	-0.010	56.997	0.001	0.001	0.000	0.000	0.000	0.000
145	A	193	GLY	0	-0.030	-0.010	59.627	0.000	0.000	0.000	0.000	0.000	0.000
146	A	194	GLU	-1	-0.788	-0.856	63.241	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	195	ASP	-1	-0.846	-0.933	64.069	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	196	ARG	1	0.726	0.804	61.097	0.019	0.019	0.000	0.000	0.000	0.000
149	A	197	LYS	1	0.781	0.880	63.762	0.017	0.017	0.000	0.000	0.000	0.000
150	A	198	MET	0	-0.041	0.007	68.473	0.001	0.001	0.000	0.000	0.000	0.000
151	A	199	GLU	-1	-0.973	-0.986	71.290	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	200	CYS	0	-0.046	0.004	72.568	0.000	0.000	0.000	0.000	0.000	0.000
153	A	201	VAL	0	0.015	0.017	74.196	0.000	0.000	0.000	0.000	0.000	0.000
154	A	202	GLU	-1	-0.805	-0.877	76.433	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	203	TRP	0	-0.015	-0.015	76.273	0.000	0.000	0.000	0.000	0.000	0.000
156	A	204	ASN	0	-0.015	-0.016	79.369	0.001	0.001	0.000	0.000	0.000	0.000
157	A	205	GLY	0	-0.015	-0.014	80.954	0.000	0.000	0.000	0.000	0.000	0.000
158	A	206	THR	0	-0.051	-0.011	78.010	0.000	0.000	0.000	0.000	0.000	0.000
159	A	207	LEU	0	-0.017	0.000	74.891	0.000	0.000	0.000	0.000	0.000	0.000
160	A	208	THR	0	-0.006	-0.020	78.868	0.000	0.000	0.000	0.000	0.000	0.000
161	A	209	GLU	-1	-0.808	-0.920	78.295	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	210	GLU	-1	-0.884	-0.938	75.415	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	211	GLU	-1	-0.757	-0.837	74.319	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	212	LYS	1	0.837	0.906	73.376	0.013	0.013	0.000	0.000	0.000	0.000
165	A	213	ASN	0	-0.009	-0.005	73.261	0.000	0.000	0.000	0.000	0.000	0.000
166	A	214	LYS	1	0.807	0.897	70.407	0.017	0.017	0.000	0.000	0.000	0.000
167	A	215	LEU	0	0.032	0.018	68.880	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	216	ARG	1	0.817	0.915	68.790	0.015	0.015	0.000	0.000	0.000	0.000
169	A	217	CYS	0	-0.063	0.003	63.758	0.000	0.000	0.000	0.000	0.000	0.000
170	A	218	LEU	0	0.055	0.034	63.864	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	219	GLN	0	-0.063	-0.041	65.184	0.000	0.000	0.000	0.000	0.000	0.000
172	A	220	MET	0	0.024	0.017	62.283	0.001	0.001	0.000	0.000	0.000	0.000
173	A	221	GLY	0	-0.011	0.007	65.928	0.000	0.000	0.000	0.000	0.000	0.000
174	A	222	SER	0	-0.054	-0.024	68.684	0.001	0.001	0.000	0.000	0.000	0.000
175	A	223	PHE	0	0.030	-0.002	70.895	0.000	0.000	0.000	0.000	0.000	0.000
176	A	224	ASN	0	-0.012	0.005	72.788	0.001	0.001	0.000	0.000	0.000	0.000
177	A	225	ILE	0	0.084	0.053	72.984	0.000	0.000	0.000	0.000	0.000	0.000
178	A	226	THR	0	0.014	0.014	73.646	0.000	0.000	0.000	0.000	0.000	0.000
179	A	227	THR	0	-0.029	-0.014	68.519	0.000	0.000	0.000	0.000	0.000	0.000
180	A	228	GLN	0	-0.052	-0.028	68.548	0.000	0.000	0.000	0.000	0.000	0.000
181	A	229	PHE	0	0.065	0.014	66.900	0.000	0.000	0.000	0.000	0.000	0.000
182	A	230	PHE	0	0.000	0.009	63.515	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	231	LYS	1	0.860	0.932	60.440	0.020	0.020	0.000	0.000	0.000	0.000
184	A	232	ILE	0	-0.028	-0.004	60.980	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	233	GLY	0	0.046	0.027	60.161	0.001	0.001	0.000	0.000	0.000	0.000
186	A	234	TYR	0	-0.062	-0.097	61.238	0.000	0.000	0.000	0.000	0.000	0.000
187	A	235	TRP	0	0.012	0.010	56.592	0.000	0.000	0.000	0.000	0.000	0.000
188	A	236	GLU	-1	-0.781	-0.850	61.646	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	237	LEU	0	0.012	0.024	58.368	0.000	0.000	0.000	0.000	0.000	0.000
190	A	238	GLU	-1	-0.967	-0.997	60.647	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	239	GLY	0	-0.008	0.007	64.499	0.001	0.001	0.000	0.000	0.000	0.000
192	A	240	GLU	-1	-0.951	-0.978	61.893	-0.023	-0.023	0.000	0.000	0.000	0.000
193	A	241	VAL	0	0.027	0.007	64.855	0.000	0.000	0.000	0.000	0.000	0.000
194	A	242	LEU	0	-0.022	0.014	58.935	0.000	0.000	0.000	0.000	0.000	0.000
195	A	243	PHE	0	0.047	0.000	61.800	0.001	0.001	0.000	0.000	0.000	0.000
196	A	244	ASP	-1	-0.752	-0.870	57.171	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	245	MET	0	-0.091	-0.030	58.378	0.001	0.001	0.000	0.000	0.000	0.000
198	A	246	VAL	0	0.025	0.003	56.102	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	247	HIS	0	0.043	0.018	49.555	0.002	0.002	0.000	0.000	0.000	0.000
200	A	248	PRO	0	-0.007	0.000	52.597	0.001	0.001	0.000	0.000	0.000	0.000
201	A	249	THR	0	0.022	0.000	47.835	0.001	0.001	0.000	0.000	0.000	0.000
202	A	250	LEU	0	0.025	0.018	50.199	0.001	0.001	0.000	0.000	0.000	0.000
203	A	251	SER	0	-0.022	-0.012	52.756	0.001	0.001	0.000	0.000	0.000	0.000
204	A	252	TYR	0	-0.046	-0.020	51.529	0.001	0.001	0.000	0.000	0.000	0.000
205	A	253	LEU	0	-0.018	-0.003	49.180	0.001	0.001	0.000	0.000	0.000	0.000
206	A	254	LEU	0	0.014	0.029	52.907	0.001	0.001	0.000	0.000	0.000	0.000
207	A	255	GLN	0	0.021	0.008	56.093	0.001	0.001	0.000	0.000	0.000	0.000
208	A	256	ALA	0	-0.054	-0.032	56.705	0.001	0.001	0.000	0.000	0.000	0.000
209	A	257	TYR	0	0.002	0.022	48.394	0.001	0.001	0.000	0.000	0.000	0.000
210	A	258	LYS	1	0.835	0.902	53.634	0.021	0.021	0.000	0.000	0.000	0.000
211	A	259	PRO	0	-0.002	0.027	51.120	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	260	SER	0	-0.025	-0.033	50.958	0.001	0.001	0.000	0.000	0.000	0.000
213	A	261	LEU	0	-0.031	-0.018	45.493	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	262	SER	0	-0.006	-0.015	48.074	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	263	SER	0	-0.022	-0.023	50.446	0.000	0.000	0.000	0.000	0.000	0.000
216	A	264	ASP	-1	-0.853	-0.924	52.434	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	265	LEU	0	-0.005	0.039	50.401	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	266	ILE	0	0.014	-0.005	53.041	0.001	0.001	0.000	0.000	0.000	0.000
219	A	267	GLU	-1	-0.885	-0.940	47.504	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	268	THR	0	0.026	0.001	52.089	0.000	0.000	0.000	0.000	0.000	0.000
221	A	269	ASN	0	-0.016	-0.005	54.020	0.000	0.000	0.000	0.000	0.000	0.000
222	A	270	THR	0	0.005	-0.011	53.147	0.001	0.001	0.000	0.000	0.000	0.000
223	A	271	MET	0	0.008	0.022	50.960	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	272	LEU	0	0.023	0.017	53.907	0.000	0.000	0.000	0.000	0.000	0.000
225	A	273	PHE	0	-0.034	-0.021	56.933	0.000	0.000	0.000	0.000	0.000	0.000
226	A	274	SER	0	0.054	0.021	52.165	0.000	0.000	0.000	0.000	0.000	0.000
227	A	275	ASP	-1	-0.866	-0.917	54.839	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	276	VAL	0	-0.075	-0.035	56.748	0.000	0.000	0.000	0.000	0.000	0.000
229	A	277	LEU	0	-0.029	-0.018	56.406	0.000	0.000	0.000	0.000	0.000	0.000
230	A	278	ASN	0	0.011	-0.006	52.079	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	279	LYS	1	0.945	0.998	55.963	0.020	0.020	0.000	0.000	0.000	0.000
232	A	280	ASP	-1	-0.797	-0.898	59.277	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	281	TYR	0	0.015	-0.005	54.451	0.000	0.000	0.000	0.000	0.000	0.000
234	A	282	ASP	-1	-0.795	-0.886	55.314	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	283	ASP	-1	-0.887	-0.965	58.082	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	284	TYR	0	-0.096	-0.076	59.755	0.000	0.000	0.000	0.000	0.000	0.000
237	A	285	GLN	0	-0.008	-0.024	56.329	0.000	0.000	0.000	0.000	0.000	0.000
238	A	286	ASN	0	-0.085	-0.046	59.575	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	287	ASN	0	-0.069	-0.050	61.452	0.000	0.000	0.000	0.000	0.000	0.000
240	A	288	LYS	1	0.866	0.940	58.712	0.025	0.025	0.000	0.000	0.000	0.000
241	A	289	ARG	1	0.896	0.944	63.462	0.021	0.021	0.000	0.000	0.000	0.000
242	A	290	GLU	-1	-0.816	-0.881	65.468	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	291	ILE	0	0.025	0.015	65.142	0.001	0.001	0.000	0.000	0.000	0.000
244	A	292	ASP	-1	-0.719	-0.837	63.037	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	293	ALA	0	-0.103	-0.050	66.580	0.000	0.000	0.000	0.000	0.000	0.000
246	A	294	ILE	0	-0.020	-0.005	69.890	0.001	0.001	0.000	0.000	0.000	0.000
247	A	295	LEU	0	0.006	0.005	65.680	0.001	0.001	0.000	0.000	0.000	0.000
248	A	296	ARG	1	0.862	0.921	64.785	0.021	0.021	0.000	0.000	0.000	0.000
249	A	297	ARG	1	0.807	0.889	70.161	0.016	0.016	0.000	0.000	0.000	0.000
250	A	298	ILE	0	-0.012	0.016	72.360	0.000	0.000	0.000	0.000	0.000	0.000
251	A	299	TYR	0	0.018	-0.021	67.263	0.000	0.000	0.000	0.000	0.000	0.000
252	A	300	ARG	1	0.742	0.834	68.694	0.019	0.019	0.000	0.000	0.000	0.000
253	A	301	SER	0	-0.070	-0.048	73.680	0.000	0.000	0.000	0.000	0.000	0.000
254	A	302	HIS	0	-0.040	-0.014	74.237	0.001	0.001	0.000	0.000	0.000	0.000
255	A	303	ASN	0	-0.010	-0.015	74.061	0.000	0.000	0.000	0.000	0.000	0.000
256	A	304	ASN	0	0.010	0.023	69.854	0.000	0.000	0.000	0.000	0.000	0.000
257	A	305	THR	0	0.012	0.027	69.238	0.000	0.000	0.000	0.000	0.000	0.000
258	A	306	LEU	0	-0.011	-0.019	66.735	0.000	0.000	0.000	0.000	0.000	0.000
259	A	307	PHE	0	0.045	0.017	69.356	0.000	0.000	0.000	0.000	0.000	0.000
260	A	308	ILE	0	-0.050	-0.020	70.744	0.000	0.000	0.000	0.000	0.000	0.000
261	A	309	SER	0	0.011	-0.020	73.853	0.000	0.000	0.000	0.000	0.000	0.000
262	A	310	GLU	-1	-0.920	-0.987	76.497	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	311	LYS	1	0.905	0.946	79.572	0.010	0.010	0.000	0.000	0.000	0.000
264	A	312	SER	0	-0.006	-0.011	79.675	0.000	0.000	0.000	0.000	0.000	0.000
265	A	313	SER	0	-0.056	-0.001	76.434	0.000	0.000	0.000	0.000	0.000	0.000
266	A	314	CYS	0	0.012	-0.037	72.536	0.000	0.000	0.000	0.000	0.000	0.000
267	A	315	ARG	1	0.864	0.921	69.315	0.015	0.015	0.000	0.000	0.000	0.000
268	A	316	ASN	0	-0.004	-0.010	68.139	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	317	MET	0	-0.003	0.018	65.726	0.000	0.000	0.000	0.000	0.000	0.000
270	A	318	LEU	0	0.019	0.012	59.793	0.000	0.000	0.000	0.000	0.000	0.000
271	A	319	ILE	0	-0.057	-0.009	58.110	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:VAL)