FMO DATABASE

FMODB ID: 52YVZ

Calculation Name: 3FGB-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: 3FGB

Chain ID: A

ChEMBL ID:
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UniProt ID: Q89ZH8

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	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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5547959.050422
FMO2-HF: Nuclear repulsion	5415994.951731
FMO2-HF: Total energy	-131964.098691
FMO2-MP2: Total energy	-132354.044356

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:35:ASP)

Summations of interaction energy for fragment #1(A:35:ASP)

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.
48.394	58.617	4.3	-6.087	-8.437	0.029

Interaction energy analysis for fragmet #1(A:35:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.947 / q_NPA : -0.973

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	37	THR	0	-0.017	-0.016	3.219	2.086	4.061	0.118	-1.077	-1.016	0.002
4	A	38	MET	0	-0.036	-0.010	5.940	-2.230	-2.230	0.000	0.000	0.000	0.000
5	A	39	ILE	0	-0.001	-0.006	8.147	-0.084	-0.084	0.000	0.000	0.000	0.000
6	A	40	VAL	0	-0.022	-0.015	11.816	-0.262	-0.262	0.000	0.000	0.000	0.000
7	A	41	GLY	0	0.041	0.027	14.335	-0.402	-0.402	0.000	0.000	0.000	0.000
8	A	42	THR	0	-0.024	-0.045	18.075	0.023	0.023	0.000	0.000	0.000	0.000
9	A	43	TYR	0	-0.061	-0.039	20.793	-0.332	-0.332	0.000	0.000	0.000	0.000
10	A	44	THR	0	0.045	0.013	23.361	0.196	0.196	0.000	0.000	0.000	0.000
11	A	45	SER	0	-0.018	-0.004	25.590	-0.160	-0.160	0.000	0.000	0.000	0.000
12	A	46	GLY	0	-0.065	-0.029	26.861	-0.357	-0.357	0.000	0.000	0.000	0.000
13	A	47	ASP	-1	-0.906	-0.945	23.395	12.171	12.171	0.000	0.000	0.000	0.000
14	A	48	SER	0	-0.080	-0.067	20.945	0.475	0.475	0.000	0.000	0.000	0.000
15	A	49	LYS	1	1.008	0.996	21.323	-12.940	-12.940	0.000	0.000	0.000	0.000
16	A	50	GLY	0	0.065	0.022	20.980	-0.405	-0.405	0.000	0.000	0.000	0.000
17	A	51	LEU	0	-0.070	-0.005	16.488	0.440	0.440	0.000	0.000	0.000	0.000
18	A	52	TYR	0	0.040	0.029	13.778	-0.165	-0.165	0.000	0.000	0.000	0.000
19	A	53	SER	0	-0.010	-0.007	10.207	0.603	0.603	0.000	0.000	0.000	0.000
20	A	54	PHE	0	0.001	-0.011	7.454	-0.387	-0.387	0.000	0.000	0.000	0.000
21	A	55	ARG	1	0.838	0.930	2.696	-41.104	-39.976	0.336	-0.555	-0.909	0.004
22	A	56	PHE	0	0.026	-0.006	2.662	-3.114	-1.930	0.275	-0.297	-1.163	-0.001
23	A	57	ASN	0	0.080	0.051	2.539	-15.557	-9.652	3.483	-4.692	-4.697	0.020
24	A	58	GLU	-1	-0.795	-0.927	3.537	24.810	24.634	0.090	0.538	-0.452	0.004
25	A	59	GLU	-1	-0.829	-0.911	5.247	29.108	29.108	0.000	0.000	0.000	0.000
26	A	60	ASN	0	-0.058	-0.036	6.292	-2.868	-2.868	0.000	0.000	0.000	0.000
27	A	61	GLY	0	0.059	0.030	7.270	-3.984	-3.984	0.000	0.000	0.000	0.000
28	A	62	THR	0	-0.041	-0.008	5.991	-6.210	-6.210	0.000	0.000	0.000	0.000
29	A	63	ALA	0	0.020	0.013	5.445	8.200	8.271	-0.001	-0.001	-0.068	0.000
30	A	64	THR	0	-0.033	-0.021	5.127	-0.146	-0.010	-0.001	-0.003	-0.132	0.000
31	A	65	ALA	0	0.015	0.002	7.241	0.970	0.970	0.000	0.000	0.000	0.000
32	A	66	LEU	0	-0.049	-0.013	6.646	1.140	1.140	0.000	0.000	0.000	0.000
33	A	67	SER	0	-0.042	-0.021	10.650	-1.955	-1.955	0.000	0.000	0.000	0.000
34	A	68	GLU	-1	-0.923	-0.967	13.917	16.223	16.223	0.000	0.000	0.000	0.000
35	A	69	ALA	0	-0.031	-0.020	16.676	-0.405	-0.405	0.000	0.000	0.000	0.000
36	A	70	GLU	-1	-0.956	-0.969	19.507	11.640	11.640	0.000	0.000	0.000	0.000
37	A	71	VAL	0	-0.059	-0.038	21.751	-0.316	-0.316	0.000	0.000	0.000	0.000
38	A	72	GLU	-1	-0.900	-0.958	23.916	10.291	10.291	0.000	0.000	0.000	0.000
39	A	73	ASN	0	-0.004	-0.008	25.122	0.325	0.325	0.000	0.000	0.000	0.000
40	A	74	PRO	0	-0.008	0.047	20.634	-0.163	-0.163	0.000	0.000	0.000	0.000
41	A	75	SER	0	-0.065	-0.055	21.003	0.784	0.784	0.000	0.000	0.000	0.000
42	A	76	TYR	0	0.050	-0.001	20.534	0.620	0.620	0.000	0.000	0.000	0.000
43	A	77	LEU	0	-0.004	-0.012	15.137	-0.265	-0.265	0.000	0.000	0.000	0.000
44	A	78	VAL	0	-0.027	-0.015	17.692	0.396	0.396	0.000	0.000	0.000	0.000
45	A	79	PRO	0	-0.021	0.000	13.904	-0.382	-0.382	0.000	0.000	0.000	0.000
46	A	80	SER	0	-0.002	-0.022	16.597	-0.297	-0.297	0.000	0.000	0.000	0.000
47	A	81	ALA	0	0.021	-0.005	16.294	0.796	0.796	0.000	0.000	0.000	0.000
48	A	82	ASP	-1	-0.841	-0.896	15.484	16.157	16.157	0.000	0.000	0.000	0.000
49	A	83	GLY	0	-0.022	-0.020	13.124	1.013	1.013	0.000	0.000	0.000	0.000
50	A	84	LYS	1	0.916	0.961	14.019	-16.305	-16.305	0.000	0.000	0.000	0.000
51	A	85	PHE	0	0.013	0.009	16.492	-0.427	-0.427	0.000	0.000	0.000	0.000
52	A	86	ILE	0	-0.026	-0.010	13.962	0.680	0.680	0.000	0.000	0.000	0.000
53	A	87	TYR	0	-0.032	-0.024	18.376	-0.420	-0.420	0.000	0.000	0.000	0.000
54	A	88	ALA	0	0.020	-0.003	20.202	0.456	0.456	0.000	0.000	0.000	0.000
55	A	89	VAL	0	-0.003	0.022	22.060	-0.399	-0.399	0.000	0.000	0.000	0.000
56	A	90	SER	0	0.018	0.017	24.591	0.311	0.311	0.000	0.000	0.000	0.000
57	A	91	GLU	-1	-0.862	-0.927	26.978	10.333	10.333	0.000	0.000	0.000	0.000
58	A	92	PHE	0	0.015	0.008	28.879	0.000	0.000	0.000	0.000	0.000	0.000
59	A	93	SER	0	0.041	0.022	32.360	0.001	0.001	0.000	0.000	0.000	0.000
60	A	94	ASN	0	0.053	0.028	35.464	-0.067	-0.067	0.000	0.000	0.000	0.000
61	A	95	GLU	-1	-0.897	-0.959	36.248	8.005	8.005	0.000	0.000	0.000	0.000
62	A	96	GLN	0	-0.041	-0.039	33.229	-0.122	-0.122	0.000	0.000	0.000	0.000
63	A	97	ALA	0	-0.045	0.016	31.729	0.310	0.310	0.000	0.000	0.000	0.000
64	A	98	ALA	0	-0.027	-0.036	29.823	-0.224	-0.224	0.000	0.000	0.000	0.000
65	A	99	ALA	0	0.044	0.030	26.850	0.309	0.309	0.000	0.000	0.000	0.000
66	A	100	ASN	0	-0.048	-0.041	23.881	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	101	ALA	0	0.047	0.026	23.346	0.430	0.430	0.000	0.000	0.000	0.000
68	A	102	PHE	0	0.004	0.001	19.075	-0.210	-0.210	0.000	0.000	0.000	0.000
69	A	103	ALA	0	0.018	0.012	19.623	0.266	0.266	0.000	0.000	0.000	0.000
70	A	104	PHE	0	-0.052	-0.047	10.280	0.778	0.778	0.000	0.000	0.000	0.000
71	A	105	ASN	0	0.022	0.020	13.358	0.967	0.967	0.000	0.000	0.000	0.000
72	A	106	LYS	1	1.002	0.995	7.366	-26.551	-26.551	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.931	-0.961	8.634	24.723	24.723	0.000	0.000	0.000	0.000
74	A	108	GLU	-1	-0.958	-0.972	9.905	18.777	18.777	0.000	0.000	0.000	0.000
75	A	109	GLY	0	-0.036	-0.020	10.112	0.769	0.769	0.000	0.000	0.000	0.000
76	A	110	THR	0	0.019	0.019	10.734	-0.549	-0.549	0.000	0.000	0.000	0.000
77	A	111	PHE	0	0.034	0.006	13.918	0.005	0.005	0.000	0.000	0.000	0.000
78	A	112	ARG	1	0.962	0.981	17.214	-13.168	-13.168	0.000	0.000	0.000	0.000
79	A	113	LEU	0	-0.005	0.006	20.694	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	114	LEU	0	-0.078	-0.027	22.919	-0.304	-0.304	0.000	0.000	0.000	0.000
81	A	115	ASN	0	0.019	-0.021	25.598	-0.132	-0.132	0.000	0.000	0.000	0.000
82	A	116	THR	0	0.019	0.014	27.077	0.492	0.492	0.000	0.000	0.000	0.000
83	A	117	GLN	0	-0.043	-0.015	29.425	-0.543	-0.543	0.000	0.000	0.000	0.000
84	A	118	LYS	1	0.913	0.963	31.300	-8.307	-8.307	0.000	0.000	0.000	0.000
85	A	119	THR	0	-0.014	0.005	30.858	-0.055	-0.055	0.000	0.000	0.000	0.000
86	A	120	GLY	0	-0.017	-0.022	33.619	-0.208	-0.208	0.000	0.000	0.000	0.000
87	A	121	GLY	0	-0.078	-0.047	35.279	-0.268	-0.268	0.000	0.000	0.000	0.000
88	A	122	GLU	-1	-0.894	-0.938	34.417	8.175	8.175	0.000	0.000	0.000	0.000
89	A	123	ASP	-1	-0.803	-0.887	31.585	9.052	9.052	0.000	0.000	0.000	0.000
90	A	124	PRO	0	-0.037	0.002	28.530	0.067	0.067	0.000	0.000	0.000	0.000
91	A	125	CYS	0	-0.023	-0.002	26.765	0.233	0.233	0.000	0.000	0.000	0.000
92	A	126	TYR	0	0.019	-0.003	23.044	0.500	0.500	0.000	0.000	0.000	0.000
93	A	127	ILE	0	-0.017	0.003	21.914	-0.394	-0.394	0.000	0.000	0.000	0.000
94	A	128	ILE	0	-0.041	-0.014	22.596	0.592	0.592	0.000	0.000	0.000	0.000
95	A	129	THR	0	0.058	0.015	21.129	-0.445	-0.445	0.000	0.000	0.000	0.000
96	A	130	ASN	0	0.051	0.037	23.186	0.400	0.400	0.000	0.000	0.000	0.000
97	A	131	GLY	0	-0.006	0.005	23.763	-0.066	-0.066	0.000	0.000	0.000	0.000
98	A	132	SER	0	-0.032	-0.036	24.610	0.006	0.006	0.000	0.000	0.000	0.000
99	A	133	ASN	0	-0.001	-0.001	27.854	-0.410	-0.410	0.000	0.000	0.000	0.000
100	A	134	VAL	0	0.004	0.012	24.813	0.378	0.378	0.000	0.000	0.000	0.000
101	A	135	VAL	0	-0.026	-0.015	26.807	-0.459	-0.459	0.000	0.000	0.000	0.000
102	A	136	THR	0	0.016	0.006	27.119	0.583	0.583	0.000	0.000	0.000	0.000
103	A	137	ALA	0	-0.007	0.004	28.605	-0.399	-0.399	0.000	0.000	0.000	0.000
104	A	138	ASN	0	-0.022	-0.026	29.972	0.545	0.545	0.000	0.000	0.000	0.000
105	A	139	TYR	0	0.088	0.045	31.624	-0.293	-0.293	0.000	0.000	0.000	0.000
106	A	140	SER	0	-0.017	-0.062	33.478	-0.305	-0.305	0.000	0.000	0.000	0.000
107	A	141	GLY	0	-0.038	-0.014	35.863	-0.269	-0.269	0.000	0.000	0.000	0.000
108	A	142	GLY	0	-0.013	0.013	36.717	-0.200	-0.200	0.000	0.000	0.000	0.000
109	A	143	SER	0	-0.028	-0.033	36.036	-0.151	-0.151	0.000	0.000	0.000	0.000
110	A	144	ILE	0	0.031	0.029	32.676	0.258	0.258	0.000	0.000	0.000	0.000
111	A	145	SER	0	-0.028	-0.026	32.433	-0.289	-0.289	0.000	0.000	0.000	0.000
112	A	146	VAL	0	0.039	0.032	31.517	0.370	0.370	0.000	0.000	0.000	0.000
113	A	147	PHE	0	-0.017	-0.014	29.381	-0.257	-0.257	0.000	0.000	0.000	0.000
114	A	148	PRO	0	0.082	0.059	29.942	0.372	0.372	0.000	0.000	0.000	0.000
115	A	149	ILE	0	-0.066	-0.038	24.866	0.078	0.078	0.000	0.000	0.000	0.000
116	A	150	ASP	-1	-0.824	-0.909	28.818	9.125	9.125	0.000	0.000	0.000	0.000
117	A	151	LYS	1	0.735	0.826	27.893	-8.791	-8.791	0.000	0.000	0.000	0.000
118	A	152	ASP	-1	-0.893	-0.924	26.312	10.833	10.833	0.000	0.000	0.000	0.000
119	A	153	GLY	0	0.013	0.013	23.938	0.454	0.454	0.000	0.000	0.000	0.000
120	A	154	SER	0	-0.044	-0.038	24.846	0.203	0.203	0.000	0.000	0.000	0.000
121	A	155	LEU	0	-0.024	-0.013	26.380	-0.077	-0.077	0.000	0.000	0.000	0.000
122	A	156	LEU	0	0.034	0.052	29.185	-0.255	-0.255	0.000	0.000	0.000	0.000
123	A	157	PRO	0	-0.011	-0.031	32.580	0.154	0.154	0.000	0.000	0.000	0.000
124	A	158	ALA	0	-0.010	-0.001	34.233	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	159	SER	0	0.010	0.001	34.985	-0.226	-0.226	0.000	0.000	0.000	0.000
126	A	160	GLU	-1	-0.831	-0.902	36.057	8.070	8.070	0.000	0.000	0.000	0.000
127	A	161	VAL	0	-0.029	-0.016	36.080	0.260	0.260	0.000	0.000	0.000	0.000
128	A	162	VAL	0	0.005	0.017	37.327	-0.258	-0.258	0.000	0.000	0.000	0.000
129	A	163	LYS	1	0.950	0.963	38.235	-7.129	-7.129	0.000	0.000	0.000	0.000
130	A	164	PHE	0	0.042	0.026	36.576	-0.148	-0.148	0.000	0.000	0.000	0.000
131	A	165	LYS	1	0.915	0.938	41.598	-6.563	-6.563	0.000	0.000	0.000	0.000
132	A	166	GLY	0	0.025	0.010	44.281	0.006	0.006	0.000	0.000	0.000	0.000
133	A	167	SER	0	-0.032	-0.009	44.062	0.017	0.017	0.000	0.000	0.000	0.000
134	A	168	GLY	0	0.106	0.045	43.247	0.008	0.008	0.000	0.000	0.000	0.000
135	A	169	ALA	0	-0.004	0.007	43.866	-0.182	-0.182	0.000	0.000	0.000	0.000
136	A	170	ASP	-1	-0.833	-0.910	41.370	7.291	7.291	0.000	0.000	0.000	0.000
137	A	171	LYS	1	0.802	0.874	43.749	-6.646	-6.646	0.000	0.000	0.000	0.000
138	A	172	GLU	-1	-0.931	-0.956	41.030	7.520	7.520	0.000	0.000	0.000	0.000
139	A	173	ARG	1	0.845	0.914	33.830	-8.550	-8.550	0.000	0.000	0.000	0.000
140	A	174	GLN	0	-0.055	-0.028	39.220	0.004	0.004	0.000	0.000	0.000	0.000
141	A	175	GLU	-1	-0.784	-0.880	41.485	7.356	7.356	0.000	0.000	0.000	0.000
142	A	176	LYS	1	0.835	0.923	40.008	-7.799	-7.799	0.000	0.000	0.000	0.000
143	A	177	PRO	0	-0.046	-0.008	39.666	0.128	0.128	0.000	0.000	0.000	0.000
144	A	178	HIS	1	0.759	0.868	35.230	-8.100	-8.100	0.000	0.000	0.000	0.000
145	A	179	LEU	0	-0.063	-0.011	32.956	0.098	0.098	0.000	0.000	0.000	0.000
146	A	180	HIS	0	0.016	-0.013	27.922	0.371	0.371	0.000	0.000	0.000	0.000
147	A	181	CYS	0	-0.032	0.011	25.834	0.479	0.479	0.000	0.000	0.000	0.000
148	A	182	VAL	0	0.020	0.023	26.939	-0.417	-0.417	0.000	0.000	0.000	0.000
149	A	183	ARG	1	0.893	0.941	21.740	-12.033	-12.033	0.000	0.000	0.000	0.000
150	A	184	ILE	0	0.009	0.020	26.349	-0.383	-0.383	0.000	0.000	0.000	0.000
151	A	185	THR	0	-0.056	-0.065	26.492	0.347	0.347	0.000	0.000	0.000	0.000
152	A	186	PRO	0	0.036	0.015	25.600	0.105	0.105	0.000	0.000	0.000	0.000
153	A	187	ASP	-1	-0.813	-0.855	26.631	9.660	9.660	0.000	0.000	0.000	0.000
154	A	188	GLY	0	-0.005	-0.009	28.565	-0.098	-0.098	0.000	0.000	0.000	0.000
155	A	189	LYS	1	0.834	0.919	29.151	-8.742	-8.742	0.000	0.000	0.000	0.000
156	A	190	TYR	0	-0.029	-0.003	31.818	-0.406	-0.406	0.000	0.000	0.000	0.000
157	A	191	LEU	0	-0.010	0.002	30.079	0.393	0.393	0.000	0.000	0.000	0.000
158	A	192	PHE	0	-0.040	-0.016	30.906	-0.318	-0.318	0.000	0.000	0.000	0.000
159	A	193	ALA	0	0.001	-0.018	30.890	0.349	0.349	0.000	0.000	0.000	0.000
160	A	194	ASP	-1	-0.816	-0.905	30.081	9.577	9.577	0.000	0.000	0.000	0.000
161	A	195	ASP	-1	-0.730	-0.895	32.988	8.130	8.130	0.000	0.000	0.000	0.000
162	A	196	LEU	0	-0.012	0.044	33.277	-0.188	-0.188	0.000	0.000	0.000	0.000
163	A	197	GLY	0	-0.007	-0.015	35.802	-0.168	-0.168	0.000	0.000	0.000	0.000
164	A	198	THR	0	-0.046	-0.033	39.136	-0.153	-0.153	0.000	0.000	0.000	0.000
165	A	199	ASP	-1	-0.777	-0.876	38.576	7.599	7.599	0.000	0.000	0.000	0.000
166	A	200	GLN	0	-0.053	-0.037	38.398	-0.200	-0.200	0.000	0.000	0.000	0.000
167	A	201	ILE	0	0.030	0.037	33.592	0.176	0.176	0.000	0.000	0.000	0.000
168	A	202	HIS	0	-0.067	-0.055	36.178	-0.264	-0.264	0.000	0.000	0.000	0.000
169	A	203	LYS	1	0.856	0.933	35.613	-7.534	-7.534	0.000	0.000	0.000	0.000
170	A	204	PHE	0	-0.018	-0.007	35.203	-0.249	-0.249	0.000	0.000	0.000	0.000
171	A	205	ILE	0	-0.016	-0.028	35.636	0.133	0.133	0.000	0.000	0.000	0.000
172	A	206	VAL	0	-0.012	-0.012	30.876	-0.043	-0.043	0.000	0.000	0.000	0.000
173	A	207	ASN	0	-0.010	0.010	34.273	0.051	0.051	0.000	0.000	0.000	0.000
174	A	208	PRO	0	-0.017	-0.024	31.736	0.147	0.147	0.000	0.000	0.000	0.000
175	A	209	ASN	0	-0.030	-0.023	32.113	0.340	0.340	0.000	0.000	0.000	0.000
176	A	210	ALA	0	0.012	0.046	34.260	-0.103	-0.103	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.876	0.927	27.254	-10.048	-10.048	0.000	0.000	0.000	0.000
178	A	212	ALA	0	0.061	0.015	32.597	-0.204	-0.204	0.000	0.000	0.000	0.000
179	A	213	ASP	-1	-0.883	-0.910	33.622	8.706	8.706	0.000	0.000	0.000	0.000
180	A	214	ASN	0	-0.013	0.008	36.430	-0.164	-0.164	0.000	0.000	0.000	0.000
181	A	215	GLU	-1	-0.910	-0.953	38.714	7.250	7.250	0.000	0.000	0.000	0.000
182	A	216	ASP	-1	-0.988	-0.994	38.021	7.566	7.566	0.000	0.000	0.000	0.000
183	A	217	VAL	0	-0.050	-0.024	38.003	0.162	0.162	0.000	0.000	0.000	0.000
184	A	218	PHE	0	-0.001	-0.037	29.738	0.140	0.140	0.000	0.000	0.000	0.000
185	A	219	LEU	0	-0.042	-0.011	32.506	0.127	0.127	0.000	0.000	0.000	0.000
186	A	220	LYS	1	0.958	0.982	36.434	-7.471	-7.471	0.000	0.000	0.000	0.000
187	A	221	GLU	-1	-0.922	-0.953	39.179	7.151	7.151	0.000	0.000	0.000	0.000
188	A	222	GLY	0	-0.014	-0.009	39.979	-0.106	-0.106	0.000	0.000	0.000	0.000
189	A	223	SER	0	-0.061	-0.005	40.898	-0.166	-0.166	0.000	0.000	0.000	0.000
190	A	224	PRO	0	0.048	0.011	41.644	0.042	0.042	0.000	0.000	0.000	0.000
191	A	225	ALA	0	0.074	0.031	41.470	0.153	0.153	0.000	0.000	0.000	0.000
192	A	226	SER	0	-0.041	-0.004	39.566	0.160	0.160	0.000	0.000	0.000	0.000
193	A	227	TYR	0	-0.013	-0.009	37.204	-0.137	-0.137	0.000	0.000	0.000	0.000
194	A	228	LYS	1	0.916	0.948	39.191	-6.758	-6.758	0.000	0.000	0.000	0.000
195	A	229	VAL	0	0.055	0.041	36.623	0.046	0.046	0.000	0.000	0.000	0.000
196	A	230	GLU	-1	-0.934	-0.963	40.050	6.933	6.933	0.000	0.000	0.000	0.000
197	A	231	ALA	0	0.000	0.006	40.962	0.139	0.139	0.000	0.000	0.000	0.000
198	A	232	GLY	0	-0.032	-0.027	41.529	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	233	SER	0	-0.054	-0.046	36.888	0.180	0.180	0.000	0.000	0.000	0.000
200	A	234	GLY	0	0.038	-0.027	36.234	0.201	0.201	0.000	0.000	0.000	0.000
201	A	235	PRO	0	-0.047	-0.008	33.459	0.281	0.281	0.000	0.000	0.000	0.000
202	A	236	ARG	1	0.842	0.939	25.154	-11.137	-11.137	0.000	0.000	0.000	0.000
203	A	237	HIS	0	-0.011	-0.038	23.383	-0.087	-0.087	0.000	0.000	0.000	0.000
204	A	238	LEU	0	0.070	0.034	27.053	-0.097	-0.097	0.000	0.000	0.000	0.000
205	A	239	THR	0	-0.057	-0.030	22.001	0.405	0.405	0.000	0.000	0.000	0.000
206	A	240	PHE	0	0.031	-0.004	23.815	-0.555	-0.555	0.000	0.000	0.000	0.000
207	A	241	ALA	0	0.021	0.015	23.204	0.550	0.550	0.000	0.000	0.000	0.000
208	A	242	PRO	0	0.031	0.011	20.205	-0.278	-0.278	0.000	0.000	0.000	0.000
209	A	243	ASN	0	0.002	0.010	22.382	-0.199	-0.199	0.000	0.000	0.000	0.000
210	A	244	GLY	0	-0.007	-0.008	25.499	-0.316	-0.316	0.000	0.000	0.000	0.000
211	A	245	SER	0	-0.033	-0.022	27.033	-0.386	-0.386	0.000	0.000	0.000	0.000
212	A	246	TYR	0	0.009	0.015	28.747	-0.359	-0.359	0.000	0.000	0.000	0.000
213	A	247	ALA	0	-0.029	-0.004	28.032	0.435	0.435	0.000	0.000	0.000	0.000
214	A	248	TYR	0	-0.044	-0.047	26.946	-0.191	-0.191	0.000	0.000	0.000	0.000
215	A	249	LEU	0	0.021	0.017	28.073	0.320	0.320	0.000	0.000	0.000	0.000
216	A	250	ILE	0	-0.014	0.010	26.663	-0.155	-0.155	0.000	0.000	0.000	0.000
217	A	251	ASN	0	-0.015	-0.026	29.752	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	252	GLU	-1	-0.841	-0.928	31.063	9.694	9.694	0.000	0.000	0.000	0.000
219	A	253	LEU	0	-0.039	-0.022	32.450	-0.046	-0.046	0.000	0.000	0.000	0.000
220	A	254	SER	0	0.003	0.021	36.111	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	255	GLY	0	0.027	0.025	33.016	-0.089	-0.089	0.000	0.000	0.000	0.000
222	A	256	THR	0	-0.040	-0.041	33.306	0.146	0.146	0.000	0.000	0.000	0.000
223	A	257	VAL	0	0.025	0.002	29.447	0.191	0.191	0.000	0.000	0.000	0.000
224	A	258	ILE	0	-0.011	-0.001	32.171	-0.207	-0.207	0.000	0.000	0.000	0.000
225	A	259	ALA	0	-0.004	-0.007	31.900	0.319	0.319	0.000	0.000	0.000	0.000
226	A	260	PHE	0	0.015	-0.014	32.211	-0.355	-0.355	0.000	0.000	0.000	0.000
227	A	261	GLU	-1	-0.886	-0.943	32.468	8.528	8.528	0.000	0.000	0.000	0.000
228	A	262	TYR	0	-0.049	-0.059	30.852	-0.160	-0.160	0.000	0.000	0.000	0.000
229	A	263	ASN	0	0.006	-0.012	33.264	0.233	0.233	0.000	0.000	0.000	0.000
230	A	264	ASP	-1	-0.869	-0.930	34.444	7.943	7.943	0.000	0.000	0.000	0.000
231	A	265	GLY	0	0.031	0.009	34.532	-0.198	-0.198	0.000	0.000	0.000	0.000
232	A	266	GLU	-1	-0.883	-0.946	36.004	7.496	7.496	0.000	0.000	0.000	0.000
233	A	267	LEU	0	-0.006	0.004	32.509	0.219	0.219	0.000	0.000	0.000	0.000
234	A	268	LYS	1	0.916	0.965	36.452	-7.631	-7.631	0.000	0.000	0.000	0.000
235	A	269	GLU	-1	-0.949	-0.983	37.122	8.034	8.034	0.000	0.000	0.000	0.000
236	A	270	ILE	0	-0.016	-0.003	33.597	-0.205	-0.205	0.000	0.000	0.000	0.000
237	A	271	GLN	0	0.001	-0.004	34.037	0.090	0.090	0.000	0.000	0.000	0.000
238	A	272	THR	0	0.053	0.047	35.786	0.247	0.247	0.000	0.000	0.000	0.000
239	A	273	ILE	0	-0.050	-0.019	32.827	-0.196	-0.196	0.000	0.000	0.000	0.000
240	A	274	ALA	0	-0.014	-0.001	34.311	0.145	0.145	0.000	0.000	0.000	0.000
241	A	275	ALA	0	0.002	0.013	29.623	0.146	0.146	0.000	0.000	0.000	0.000
242	A	276	ASP	-1	-0.841	-0.917	31.400	9.386	9.386	0.000	0.000	0.000	0.000
243	A	277	THR	0	-0.030	-0.031	33.105	-0.155	-0.155	0.000	0.000	0.000	0.000
244	A	278	VAL	0	-0.046	-0.020	34.632	-0.279	-0.279	0.000	0.000	0.000	0.000
245	A	279	GLY	0	0.024	0.016	37.120	-0.180	-0.180	0.000	0.000	0.000	0.000
246	A	280	ALA	0	-0.069	-0.043	33.620	-0.176	-0.176	0.000	0.000	0.000	0.000
247	A	281	LYS	1	0.850	0.936	35.485	-7.800	-7.800	0.000	0.000	0.000	0.000
248	A	282	GLY	0	0.078	0.028	31.932	-0.046	-0.046	0.000	0.000	0.000	0.000
249	A	283	SER	0	-0.032	-0.005	29.280	0.272	0.272	0.000	0.000	0.000	0.000
250	A	284	GLY	0	-0.035	-0.030	25.931	-0.155	-0.155	0.000	0.000	0.000	0.000
251	A	285	ASP	-1	-0.760	-0.874	20.409	13.800	13.800	0.000	0.000	0.000	0.000
252	A	286	ILE	0	-0.035	-0.024	22.975	-0.260	-0.260	0.000	0.000	0.000	0.000
253	A	287	HIS	0	-0.062	-0.021	18.672	0.493	0.493	0.000	0.000	0.000	0.000
254	A	288	ILE	0	0.013	0.012	20.380	-0.355	-0.355	0.000	0.000	0.000	0.000
255	A	289	SER	0	-0.044	-0.030	17.561	0.500	0.500	0.000	0.000	0.000	0.000
256	A	290	PRO	0	0.048	0.016	13.773	-0.858	-0.858	0.000	0.000	0.000	0.000
257	A	291	ASP	-1	-0.871	-0.919	16.868	14.692	14.692	0.000	0.000	0.000	0.000
258	A	292	GLY	0	-0.039	-0.031	19.421	-0.699	-0.699	0.000	0.000	0.000	0.000
259	A	293	LYS	1	0.935	0.968	21.676	-13.382	-13.382	0.000	0.000	0.000	0.000
260	A	294	PHE	0	0.010	0.008	21.581	-0.441	-0.441	0.000	0.000	0.000	0.000
261	A	295	LEU	0	-0.005	0.018	22.175	0.453	0.453	0.000	0.000	0.000	0.000
262	A	296	TYR	0	-0.024	-0.044	19.962	-0.025	-0.025	0.000	0.000	0.000	0.000
263	A	297	ALA	0	0.048	0.020	23.426	0.063	0.063	0.000	0.000	0.000	0.000
264	A	298	SER	0	-0.028	0.015	23.005	-0.147	-0.147	0.000	0.000	0.000	0.000
265	A	299	ASN	0	0.015	0.003	25.113	-0.435	-0.435	0.000	0.000	0.000	0.000
266	A	300	ARG	1	0.869	0.926	26.187	-10.378	-10.378	0.000	0.000	0.000	0.000
267	A	301	LEU	0	-0.009	0.008	29.012	-0.303	-0.303	0.000	0.000	0.000	0.000
268	A	302	LYS	1	0.907	0.942	32.120	-8.510	-8.510	0.000	0.000	0.000	0.000
269	A	303	ALA	0	-0.009	0.004	31.497	0.061	0.061	0.000	0.000	0.000	0.000
270	A	304	ASP	-1	-0.812	-0.892	26.571	10.916	10.916	0.000	0.000	0.000	0.000
271	A	305	GLY	0	0.069	0.034	24.736	0.161	0.161	0.000	0.000	0.000	0.000
272	A	306	LEU	0	-0.021	-0.007	20.211	-0.092	-0.092	0.000	0.000	0.000	0.000
273	A	307	ALA	0	-0.033	-0.008	24.731	-0.180	-0.180	0.000	0.000	0.000	0.000
274	A	308	ILE	0	-0.003	-0.006	23.476	0.303	0.303	0.000	0.000	0.000	0.000
275	A	309	PHE	0	0.014	-0.015	26.013	-0.572	-0.572	0.000	0.000	0.000	0.000
276	A	310	SER	0	0.004	0.011	25.990	0.501	0.501	0.000	0.000	0.000	0.000
277	A	311	ILE	0	0.002	-0.008	24.585	-0.386	-0.386	0.000	0.000	0.000	0.000
278	A	312	HIS	0	-0.014	0.004	28.177	0.189	0.189	0.000	0.000	0.000	0.000
279	A	313	PRO	0	-0.025	-0.021	29.043	0.086	0.086	0.000	0.000	0.000	0.000
280	A	314	GLU	-1	-0.930	-0.966	30.095	9.216	9.216	0.000	0.000	0.000	0.000
281	A	315	ASN	0	0.004	-0.009	33.359	0.066	0.066	0.000	0.000	0.000	0.000
282	A	316	GLY	0	0.061	0.051	30.386	-0.070	-0.070	0.000	0.000	0.000	0.000
283	A	317	MET	0	-0.040	-0.009	31.041	0.104	0.104	0.000	0.000	0.000	0.000
284	A	318	LEU	0	-0.006	-0.007	28.370	0.235	0.235	0.000	0.000	0.000	0.000
285	A	319	THR	0	-0.019	-0.007	30.789	-0.479	-0.479	0.000	0.000	0.000	0.000
286	A	320	LYS	1	0.935	0.977	30.463	-9.367	-9.367	0.000	0.000	0.000	0.000
287	A	321	VAL	0	-0.005	-0.014	26.936	-0.274	-0.274	0.000	0.000	0.000	0.000
288	A	322	GLY	0	-0.001	0.003	27.899	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	323	TYR	0	-0.106	-0.068	27.527	-0.114	-0.114	0.000	0.000	0.000	0.000
290	A	324	GLN	0	0.004	0.026	22.100	-0.053	-0.053	0.000	0.000	0.000	0.000
291	A	325	LEU	0	-0.021	-0.010	25.181	0.011	0.011	0.000	0.000	0.000	0.000
292	A	326	THR	0	-0.010	-0.015	21.727	0.381	0.381	0.000	0.000	0.000	0.000
293	A	327	GLY	0	-0.025	-0.020	22.102	-0.457	-0.457	0.000	0.000	0.000	0.000
294	A	328	ILE	0	0.001	-0.019	23.460	-0.163	-0.163	0.000	0.000	0.000	0.000
295	A	329	HIS	0	-0.026	-0.014	24.693	0.336	0.336	0.000	0.000	0.000	0.000
296	A	330	PRO	0	0.031	0.035	22.109	0.332	0.332	0.000	0.000	0.000	0.000
297	A	331	ARG	1	0.886	0.939	22.986	-11.796	-11.796	0.000	0.000	0.000	0.000
298	A	332	ASN	0	-0.012	-0.015	17.412	0.618	0.618	0.000	0.000	0.000	0.000
299	A	333	PHE	0	-0.007	-0.002	16.770	0.191	0.191	0.000	0.000	0.000	0.000
300	A	334	ILE	0	0.000	0.014	12.091	-0.322	-0.322	0.000	0.000	0.000	0.000
301	A	335	ILE	0	-0.002	0.005	13.673	0.306	0.306	0.000	0.000	0.000	0.000
302	A	336	THR	0	-0.057	-0.026	8.360	-0.650	-0.650	0.000	0.000	0.000	0.000
303	A	337	PRO	0	0.026	0.011	7.802	-1.843	-1.843	0.000	0.000	0.000	0.000
304	A	338	ASN	0	-0.003	-0.002	8.066	-3.957	-3.957	0.000	0.000	0.000	0.000
305	A	339	GLY	0	-0.021	-0.012	10.585	-1.326	-1.326	0.000	0.000	0.000	0.000
306	A	340	LYS	1	0.890	0.963	10.237	-28.910	-28.910	0.000	0.000	0.000	0.000
307	A	341	TYR	0	0.009	-0.007	9.008	-0.036	-0.036	0.000	0.000	0.000	0.000
308	A	342	LEU	0	-0.006	0.003	12.376	-0.136	-0.136	0.000	0.000	0.000	0.000
309	A	343	LEU	0	-0.039	-0.019	9.164	-0.215	-0.215	0.000	0.000	0.000	0.000
310	A	344	VAL	0	0.035	0.000	13.833	-0.865	-0.865	0.000	0.000	0.000	0.000
311	A	345	ALA	0	-0.004	0.003	16.931	0.309	0.309	0.000	0.000	0.000	0.000
312	A	346	CYS	0	-0.077	-0.007	17.997	-0.960	-0.960	0.000	0.000	0.000	0.000
313	A	347	ARG	1	0.911	0.956	21.134	-11.257	-11.257	0.000	0.000	0.000	0.000
314	A	348	ASP	-1	-0.804	-0.930	23.092	10.881	10.881	0.000	0.000	0.000	0.000
315	A	349	SER	0	-0.071	-0.023	22.636	-0.241	-0.241	0.000	0.000	0.000	0.000
316	A	350	ASN	0	0.024	0.027	21.477	0.324	0.324	0.000	0.000	0.000	0.000
317	A	351	VAL	0	0.015	0.001	17.937	0.503	0.503	0.000	0.000	0.000	0.000
318	A	352	ILE	0	0.002	0.011	12.737	-0.470	-0.470	0.000	0.000	0.000	0.000
319	A	353	GLN	0	0.097	0.065	14.673	0.830	0.830	0.000	0.000	0.000	0.000
320	A	354	VAL	0	0.020	0.004	11.097	0.602	0.602	0.000	0.000	0.000	0.000
321	A	355	TYR	0	-0.030	-0.040	14.003	-0.810	-0.810	0.000	0.000	0.000	0.000
322	A	356	GLU	-1	-0.931	-0.972	14.619	21.938	21.938	0.000	0.000	0.000	0.000
323	A	357	ARG	1	0.839	0.898	15.291	-18.438	-18.438	0.000	0.000	0.000	0.000
324	A	358	ASP	-1	-0.853	-0.906	17.089	14.762	14.762	0.000	0.000	0.000	0.000
325	A	359	THR	0	-0.017	-0.034	17.932	-0.205	-0.205	0.000	0.000	0.000	0.000
326	A	360	ASP	-1	-0.931	-0.962	19.422	13.194	13.194	0.000	0.000	0.000	0.000
327	A	361	THR	0	-0.057	-0.035	23.122	-0.558	-0.558	0.000	0.000	0.000	0.000
328	A	362	GLY	0	-0.009	0.016	21.301	-0.426	-0.426	0.000	0.000	0.000	0.000
329	A	363	LEU	0	-0.017	-0.001	21.648	0.286	0.286	0.000	0.000	0.000	0.000
330	A	364	LEU	0	-0.006	-0.006	18.507	0.722	0.722	0.000	0.000	0.000	0.000
331	A	365	THR	0	0.015	0.013	19.023	-1.021	-1.021	0.000	0.000	0.000	0.000
332	A	366	ASP	-1	-0.884	-0.927	17.888	18.129	18.129	0.000	0.000	0.000	0.000
333	A	367	ILE	0	-0.042	-0.021	12.017	-0.334	-0.334	0.000	0.000	0.000	0.000
334	A	368	ARG	1	0.874	0.932	16.060	-14.348	-14.348	0.000	0.000	0.000	0.000
335	A	369	LYS	1	0.858	0.927	9.835	-30.058	-30.058	0.000	0.000	0.000	0.000
336	A	370	ASP	-1	-0.867	-0.930	13.167	18.379	18.379	0.000	0.000	0.000	0.000
337	A	371	ILE	0	-0.038	-0.010	10.043	0.541	0.541	0.000	0.000	0.000	0.000
338	A	372	LYS	1	0.914	0.944	14.068	-18.014	-18.014	0.000	0.000	0.000	0.000
339	A	373	VAL	0	0.019	0.007	16.152	0.571	0.571	0.000	0.000	0.000	0.000
340	A	374	ASP	-1	-0.869	-0.932	18.273	11.975	11.975	0.000	0.000	0.000	0.000
341	A	375	LYS	1	0.898	0.968	21.455	-11.027	-11.027	0.000	0.000	0.000	0.000
342	A	376	PRO	0	0.009	0.033	17.329	-0.097	-0.097	0.000	0.000	0.000	0.000
343	A	377	VAL	0	-0.050	-0.044	19.162	-0.400	-0.400	0.000	0.000	0.000	0.000
344	A	378	CYS	0	-0.064	-0.013	17.918	-0.204	-0.204	0.000	0.000	0.000	0.000
345	A	379	ILE	0	0.019	0.031	11.799	0.725	0.725	0.000	0.000	0.000	0.000
346	A	380	LYS	1	0.884	0.945	12.706	-16.738	-16.738	0.000	0.000	0.000	0.000
347	A	381	PHE	0	0.060	0.016	7.326	1.609	1.609	0.000	0.000	0.000	0.000
348	A	382	VAL	0	-0.027	-0.009	8.929	-1.866	-1.866	0.000	0.000	0.000	0.000
349	A	383	PRO	0	0.005	0.012	9.212	2.165	2.165	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ASP)