FMO DATABASE

FMODB ID: 5J42Z

Calculation Name: 4OQZ-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: 4OQZ

Chain ID: A

ChEMBL ID:
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UniProt ID: S3Z901

Base Structure: X-ray

Registration Date: 2023-09-23

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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3270552.995569
FMO2-HF: Nuclear repulsion	3164348.936401
FMO2-HF: Total energy	-106204.059168
FMO2-MP2: Total energy	-106511.343569

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-3.407	1.563	3.522	-3.072	-5.421	-0.006

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.009

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	5	VAL	0	-0.012	0.001	3.776	0.635	3.073	-0.006	-1.263	-1.170	0.005
4	A	6	THR	0	0.003	0.000	6.308	-0.447	-0.447	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.022	0.003	10.152	0.261	0.261	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.011	-0.003	12.892	-0.097	-0.097	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.032	0.019	16.446	0.069	0.069	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.021	-0.020	15.773	0.005	0.005	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.039	0.033	19.337	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	12	PRO	0	0.019	-0.020	20.092	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	13	MET	0	0.020	0.019	19.028	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.119	0.054	15.962	0.012	0.012	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.046	-0.026	15.014	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	16	ALA	0	0.021	0.016	15.471	-0.060	-0.060	0.000	0.000	0.000	0.000
15	A	17	MET	0	-0.007	0.004	12.368	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.030	0.013	10.764	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.001	0.003	10.487	-0.210	-0.210	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.058	0.047	10.981	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.042	-0.059	5.425	-0.093	-0.093	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.032	-0.015	6.552	-0.498	-0.498	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.864	-0.913	8.467	-0.413	-0.413	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.785	0.899	6.152	-0.240	-0.240	0.000	0.000	0.000	0.000
23	A	25	GLY	0	-0.018	0.005	5.117	0.411	0.497	-0.001	-0.005	-0.080	0.000
24	A	26	TYR	0	-0.024	-0.006	2.536	-6.279	-4.356	3.528	-1.686	-3.765	-0.011
25	A	27	GLU	-1	-0.866	-0.924	3.901	-1.857	-1.334	0.001	-0.118	-0.406	0.000
26	A	28	VAL	0	-0.006	-0.011	6.164	0.059	0.059	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.029	0.004	8.810	0.100	0.100	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.009	-0.005	11.795	0.162	0.162	0.000	0.000	0.000	0.000
29	A	31	TRP	0	0.072	0.016	14.668	0.025	0.025	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.018	-0.023	18.143	0.070	0.070	0.000	0.000	0.000	0.000
31	A	33	ARG	1	1.014	1.025	21.176	0.016	0.016	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.046	-0.017	24.553	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.095	0.036	22.882	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.047	0.022	22.729	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.807	0.892	22.060	0.079	0.079	0.000	0.000	0.000	0.000
36	A	38	ALA	0	0.017	0.009	18.370	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.879	-0.926	18.839	-0.293	-0.293	0.000	0.000	0.000	0.000
38	A	40	ALA	0	-0.003	-0.009	19.963	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.007	-0.002	13.970	-0.028	-0.028	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.016	0.004	15.170	-0.089	-0.089	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.060	-0.022	16.718	-0.052	-0.052	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.795	0.872	12.431	0.505	0.505	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.000	0.012	12.723	-0.071	-0.071	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.037	0.001	11.690	-0.187	-0.187	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.870	0.917	9.362	2.175	2.175	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.002	0.000	14.373	0.026	0.026	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.001	0.009	15.889	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.007	-0.021	17.720	0.040	0.040	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.078	-0.068	19.853	0.018	0.018	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.039	0.020	18.615	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.725	-0.851	17.330	-0.131	-0.131	0.000	0.000	0.000	0.000
52	A	54	GLN	0	-0.050	-0.012	16.282	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.013	0.003	14.056	-0.085	-0.085	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.027	-0.006	12.538	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	57	SER	0	0.001	-0.025	12.136	0.038	0.038	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.046	-0.006	10.230	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.012	-0.014	5.874	-0.831	-0.831	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.779	-0.876	6.452	3.168	3.168	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.006	0.012	6.119	-0.084	-0.084	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.006	-0.010	8.254	-0.539	-0.539	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.003	-0.007	9.577	0.085	0.085	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.009	0.000	12.529	-0.176	-0.176	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.027	-0.019	16.335	0.039	0.039	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.010	-0.003	18.662	-0.061	-0.061	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.060	-0.027	21.989	0.013	0.013	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.858	-0.926	25.560	0.130	0.130	0.000	0.000	0.000	0.000
67	A	69	TYR	0	0.005	-0.013	21.952	0.016	0.016	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.871	-0.926	25.676	0.109	0.109	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.026	-0.008	25.531	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	72	MET	0	-0.057	-0.023	19.585	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	73	TYR	0	0.001	-0.018	23.409	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	GLY	0	0.038	0.039	26.043	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.073	-0.039	19.757	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.008	-0.030	19.729	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.961	-0.943	22.836	0.016	0.016	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.011	0.007	25.440	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.068	-0.036	19.987	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.827	-0.922	20.416	0.084	0.084	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.881	-0.950	20.944	0.025	0.025	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.089	-0.040	16.366	0.002	0.002	0.000	0.000	0.000	0.000
81	A	83	VAL	0	-0.026	-0.016	15.730	0.050	0.050	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.011	0.012	16.191	0.091	0.091	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.059	-0.033	14.245	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	86	ARG	1	0.831	0.942	10.960	0.041	0.041	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.006	0.008	9.995	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.005	-0.014	11.615	0.030	0.030	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.018	0.007	11.542	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	90	ASN	0	0.004	0.004	14.623	-0.125	-0.125	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.011	-0.006	14.479	0.015	0.015	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.035	-0.013	18.717	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.032	-0.012	22.111	0.011	0.011	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.729	-0.867	24.837	0.153	0.153	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.039	-0.044	27.514	0.020	0.020	0.000	0.000	0.000	0.000
94	A	96	PRO	0	-0.016	-0.015	27.869	0.009	0.009	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.835	-0.913	28.323	0.226	0.226	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.861	0.926	28.330	-0.135	-0.135	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.056	0.036	24.141	0.003	0.003	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.728	0.814	24.438	-0.244	-0.244	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.078	-0.043	26.537	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.024	0.023	23.109	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.015	-0.006	21.501	0.008	0.008	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.911	0.960	22.338	-0.202	-0.202	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.859	0.932	24.310	-0.139	-0.139	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.016	0.007	17.959	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.005	0.000	20.351	0.005	0.005	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.946	-0.960	21.447	0.139	0.139	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.037	-0.015	21.231	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.001	0.011	19.832	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.024	0.029	16.112	0.026	0.026	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.053	-0.047	13.786	0.035	0.035	0.000	0.000	0.000	0.000
111	A	113	HIS	0	-0.011	0.006	15.248	0.053	0.053	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.038	-0.013	12.635	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.029	-0.033	16.698	-0.039	-0.039	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.044	0.010	18.114	0.068	0.068	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.017	-0.008	19.024	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.033	-0.017	17.532	0.017	0.017	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.014	0.001	20.237	-0.053	-0.053	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.029	-0.018	19.618	0.006	0.006	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.005	0.029	21.678	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	122	PRO	0	0.046	-0.006	19.702	0.017	0.017	0.000	0.000	0.000	0.000
121	A	123	PRO	0	-0.030	-0.018	18.998	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.001	0.017	19.746	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.023	-0.016	14.112	0.056	0.056	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.028	0.020	13.098	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.031	-0.008	13.886	0.044	0.044	0.000	0.000	0.000	0.000
126	A	128	PRO	0	0.032	-0.001	16.225	0.064	0.064	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.824	-0.923	17.156	0.395	0.395	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.032	0.009	18.260	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.012	-0.004	18.583	0.087	0.087	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.037	0.006	17.028	-0.074	-0.074	0.000	0.000	0.000	0.000
131	A	133	PHE	0	-0.021	0.010	19.089	0.068	0.068	0.000	0.000	0.000	0.000
132	A	134	TYR	0	0.072	0.006	14.394	0.019	0.019	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.069	-0.032	18.930	-0.025	-0.025	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.033	0.030	19.083	0.023	0.023	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.037	0.013	16.647	0.007	0.007	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.803	0.867	16.043	-0.749	-0.749	0.000	0.000	0.000	0.000
137	A	139	ALA	0	-0.011	-0.009	14.552	0.106	0.106	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.045	0.033	11.602	0.186	0.186	0.000	0.000	0.000	0.000
139	A	141	TYR	0	-0.026	-0.036	10.896	0.337	0.337	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.802	-0.885	11.656	1.340	1.340	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.110	-0.035	6.663	-0.434	-0.434	0.000	0.000	0.000	0.000
142	A	144	HIS	0	-0.004	-0.018	5.459	1.952	1.952	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.850	0.934	7.824	-1.355	-1.355	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.028	0.009	7.136	-0.256	-0.256	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.029	0.020	5.254	-0.308	-0.308	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.019	-0.002	7.023	-0.872	-0.872	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.833	-0.913	10.319	1.203	1.203	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.076	-0.016	6.057	-0.251	-0.251	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.013	0.001	9.517	-0.266	-0.266	0.000	0.000	0.000	0.000
150	A	152	THR	0	-0.026	-0.001	12.481	-0.152	-0.152	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.012	0.021	14.220	0.114	0.114	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.778	0.905	15.207	-0.355	-0.355	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.004	0.004	13.943	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.836	-0.917	17.341	0.533	0.533	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.017	-0.016	17.602	-0.057	-0.057	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.844	0.896	19.806	-0.513	-0.513	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.025	0.004	21.937	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.791	-0.900	20.593	0.629	0.629	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.786	-0.860	22.768	0.324	0.324	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.062	0.040	22.617	0.014	0.014	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.011	0.020	23.672	0.006	0.006	0.000	0.000	0.000	0.000
162	A	164	LEU	0	0.001	-0.007	24.904	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	165	ALA	0	-0.002	0.006	21.725	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.048	0.028	23.760	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.031	-0.013	25.896	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	168	MET	0	-0.008	-0.005	25.780	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	169	TYR	0	0.005	0.008	24.161	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	170	GLN	0	-0.023	-0.027	26.830	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.022	-0.007	30.440	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.015	0.004	28.305	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.015	0.002	28.881	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	174	VAL	0	-0.050	-0.030	31.675	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	175	VAL	0	0.009	0.015	33.654	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.004	-0.007	31.192	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	177	TRP	0	0.015	0.008	30.716	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	178	PRO	0	0.028	0.010	35.511	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.032	0.039	36.111	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	180	MET	0	-0.007	-0.001	34.107	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.008	0.005	37.417	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.053	-0.036	40.421	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	183	TYR	0	0.011	-0.001	38.511	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	184	TRP	0	-0.029	-0.025	36.248	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.013	-0.026	42.581	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.020	-0.006	44.510	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.024	-0.029	42.491	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.010	0.009	45.796	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.020	-0.006	48.330	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.009	-0.014	48.559	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.908	-0.932	49.185	0.041	0.041	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.036	-0.017	51.028	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	193	HIS	0	-0.097	-0.063	53.691	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.040	-0.010	54.198	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.060	-0.017	49.878	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	THR	0	-0.028	-0.054	46.273	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	ALA	0	0.050	0.006	42.197	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.009	-0.021	42.178	0.006	0.006	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.803	-0.852	43.144	0.056	0.056	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.001	-0.008	44.175	0.003	0.003	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.000	0.009	39.954	0.005	0.005	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.026	-0.003	40.943	0.008	0.008	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.019	0.012	42.272	0.006	0.006	0.000	0.000	0.000	0.000
202	A	204	VAL	0	0.000	0.007	40.000	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.036	-0.035	37.820	0.008	0.008	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.939	-0.962	38.784	0.126	0.126	0.000	0.000	0.000	0.000
205	A	207	ASN	0	-0.021	-0.007	41.368	0.005	0.005	0.000	0.000	0.000	0.000
206	A	208	PHE	0	-0.049	-0.038	37.098	0.005	0.005	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.014	0.001	37.008	0.010	0.010	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.009	0.012	38.050	0.007	0.007	0.000	0.000	0.000	0.000
209	A	211	MET	0	-0.017	-0.012	38.697	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.016	-0.001	37.724	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	GLN	0	0.033	0.022	38.478	0.005	0.005	0.000	0.000	0.000	0.000
212	A	214	PHE	0	-0.008	-0.007	41.740	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.020	-0.015	36.625	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	216	ASP	-1	-0.876	-0.922	37.993	0.199	0.199	0.000	0.000	0.000	0.000
215	A	217	PHE	0	-0.069	-0.030	40.685	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	218	TYR	0	-0.073	-0.085	43.740	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	219	ALA	0	0.003	0.011	39.717	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.030	0.014	41.721	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	ARG	1	0.859	0.947	43.580	-0.121	-0.121	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.009	-0.005	43.000	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.935	-0.962	39.819	0.182	0.182	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.062	-0.018	43.207	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	225	GLY	0	-0.028	-0.008	46.558	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	226	ASN	0	-0.077	-0.039	48.515	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	227	HIS	0	0.027	-0.006	47.063	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.042	0.005	51.666	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.071	0.049	54.825	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	230	ASP	-1	-0.980	-1.001	54.286	0.095	0.095	0.000	0.000	0.000	0.000
229	A	231	VAL	0	0.029	0.036	51.773	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.819	-0.869	51.826	0.101	0.101	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.912	0.906	54.558	-0.082	-0.082	0.000	0.000	0.000	0.000
232	A	234	LEU	0	0.020	0.022	52.482	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.024	0.010	55.228	0.000	0.000	0.000	0.000	0.000	0.000
234	A	236	MET	0	0.022	0.033	55.936	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.034	0.029	53.518	0.000	0.000	0.000	0.000	0.000	0.000
236	A	238	VAL	0	0.002	-0.005	54.131	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	ALA	0	0.012	0.002	55.977	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.013	0.009	53.609	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	241	MET	0	-0.043	-0.025	50.041	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	GLU	-1	-0.852	-0.918	53.847	0.059	0.059	0.000	0.000	0.000	0.000
241	A	243	HIS	0	0.027	0.028	56.742	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.006	0.023	50.529	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.008	-0.006	53.640	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.055	-0.038	55.149	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	247	THR	0	0.044	0.016	55.120	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	248	ASN	0	-0.058	-0.036	51.378	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.008	0.001	54.762	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.953	-0.974	57.695	0.045	0.045	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.074	-0.042	55.669	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	252	GLY	0	-0.026	-0.002	56.989	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	253	VAL	0	-0.046	-0.012	50.944	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.840	-0.928	49.550	0.058	0.058	0.000	0.000	0.000	0.000
253	A	255	THR	0	0.014	0.015	51.100	0.003	0.003	0.000	0.000	0.000	0.000
254	A	256	ALA	0	-0.025	-0.005	48.955	0.003	0.003	0.000	0.000	0.000	0.000
255	A	257	PHE	0	0.028	0.009	42.842	0.003	0.003	0.000	0.000	0.000	0.000
256	A	258	PRO	0	0.009	-0.007	47.423	0.003	0.003	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.946	0.964	49.858	-0.058	-0.058	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.038	0.043	47.555	0.001	0.001	0.000	0.000	0.000	0.000
259	A	261	VAL	0	-0.043	-0.022	46.143	0.003	0.003	0.000	0.000	0.000	0.000
260	A	262	LEU	0	0.004	0.002	48.778	0.002	0.002	0.000	0.000	0.000	0.000
261	A	263	ASP	-1	-0.907	-0.961	51.473	0.070	0.070	0.000	0.000	0.000	0.000
262	A	264	ALA	0	-0.108	-0.053	48.672	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	PHE	0	-0.040	-0.018	48.422	0.002	0.002	0.000	0.000	0.000	0.000
264	A	266	HIS	0	0.019	-0.019	52.763	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	ARG	1	0.945	1.001	48.895	-0.092	-0.092	0.000	0.000	0.000	0.000
266	A	268	GLY	0	0.020	-0.017	53.463	0.004	0.004	0.000	0.000	0.000	0.000
267	A	269	ALA	0	-0.001	-0.001	54.499	0.001	0.001	0.000	0.000	0.000	0.000
268	A	270	ASP	-1	-0.914	-0.946	57.716	0.068	0.068	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.082	-0.050	55.910	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.003	0.019	57.956	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	PHE	0	-0.057	-0.063	52.923	0.003	0.003	0.000	0.000	0.000	0.000
272	A	274	GLY	0	0.099	0.086	54.960	0.002	0.002	0.000	0.000	0.000	0.000
273	A	275	ALA	0	-0.029	-0.007	56.065	0.002	0.002	0.000	0.000	0.000	0.000
274	A	276	ASP	-1	-0.917	-0.955	55.354	0.083	0.083	0.000	0.000	0.000	0.000
275	A	277	SER	0	-0.055	-0.050	51.166	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	PHE	0	0.026	-0.006	46.617	0.000	0.000	0.000	0.000	0.000	0.000
277	A	279	SER	0	0.009	0.001	47.441	0.004	0.004	0.000	0.000	0.000	0.000
278	A	280	SER	0	-0.085	-0.078	48.139	0.005	0.005	0.000	0.000	0.000	0.000
279	A	281	VAL	0	0.025	0.015	48.499	0.000	0.000	0.000	0.000	0.000	0.000
280	A	282	ILE	0	0.054	0.027	43.710	0.001	0.001	0.000	0.000	0.000	0.000
281	A	283	LYS	1	0.816	0.916	46.216	-0.102	-0.102	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.016	0.002	48.498	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	285	MET	0	-0.066	-0.021	43.956	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	LYS	1	0.927	0.971	41.990	-0.146	-0.146	0.000	0.000	0.000	0.000
285	A	287	LYS	1	0.993	1.006	40.804	-0.143	-0.143	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)