FMO DATABASE

FMODB ID: V5N91

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5554021.883618
FMO2-HF: Nuclear repulsion	5422055.553544
FMO2-HF: Total energy	-131966.330074
FMO2-MP2: Total energy	-132356.289466

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.
16.228	20.402	19.995	-11.601	-12.565	0.112

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 : -0.876 / q_NPA : -0.943

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	0.001	-0.009	2.997	4.075	6.226	0.187	-1.154	-1.184	-0.003
4	A	38	MET	0	-0.047	-0.012	5.624	-2.388	-2.388	0.000	0.000	0.000	0.000
5	A	39	ILE	0	-0.005	-0.005	8.416	-0.153	-0.153	0.000	0.000	0.000	0.000
6	A	40	VAL	0	-0.016	-0.009	11.967	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	41	GLY	0	0.039	0.022	14.781	-0.386	-0.386	0.000	0.000	0.000	0.000
8	A	42	THR	0	-0.032	-0.043	18.558	0.007	0.007	0.000	0.000	0.000	0.000
9	A	43	TYR	0	-0.037	-0.036	21.426	-0.377	-0.377	0.000	0.000	0.000	0.000
10	A	44	THR	0	0.028	0.025	23.820	0.178	0.178	0.000	0.000	0.000	0.000
11	A	45	SER	0	-0.038	-0.025	26.011	-0.227	-0.227	0.000	0.000	0.000	0.000
12	A	46	GLY	0	-0.047	-0.045	26.985	-0.341	-0.341	0.000	0.000	0.000	0.000
13	A	47	ASP	-1	-0.934	-0.955	23.322	12.315	12.315	0.000	0.000	0.000	0.000
14	A	48	SER	0	-0.064	-0.041	20.782	0.585	0.585	0.000	0.000	0.000	0.000
15	A	49	LYS	1	0.847	0.908	20.954	-12.902	-12.902	0.000	0.000	0.000	0.000
16	A	50	GLY	0	0.064	0.021	20.951	-0.528	-0.528	0.000	0.000	0.000	0.000
17	A	51	LEU	0	-0.063	-0.001	16.729	0.433	0.433	0.000	0.000	0.000	0.000
18	A	52	TYR	0	-0.005	-0.013	13.989	-0.142	-0.142	0.000	0.000	0.000	0.000
19	A	53	SER	0	-0.027	-0.030	10.191	0.464	0.464	0.000	0.000	0.000	0.000
20	A	54	PHE	0	0.006	-0.011	7.393	-0.578	-0.578	0.000	0.000	0.000	0.000
21	A	55	ARG	1	0.833	0.910	2.352	-44.090	-42.040	1.555	-1.547	-2.058	0.018
22	A	56	PHE	0	0.028	-0.005	3.033	-6.257	-4.918	0.145	-0.565	-0.918	0.003
23	A	57	ASN	0	0.025	0.004	1.711	-36.024	-37.594	17.930	-8.719	-7.641	0.086
24	A	58	GLU	-1	-0.810	-0.926	3.467	22.558	22.471	0.180	0.395	-0.487	0.008
25	A	59	GLU	-1	-0.782	-0.879	5.528	25.273	25.273	0.000	0.000	0.000	0.000
26	A	60	ASN	0	-0.024	0.023	5.550	-4.248	-4.248	0.000	0.000	0.000	0.000
27	A	61	GLY	0	0.071	0.047	7.497	-3.682	-3.682	0.000	0.000	0.000	0.000
28	A	62	THR	0	-0.037	-0.030	5.682	-7.222	-7.222	0.000	0.000	0.000	0.000
29	A	63	ALA	0	0.014	0.007	4.646	10.219	10.432	-0.001	-0.007	-0.205	0.000
30	A	64	THR	0	-0.026	-0.016	5.148	-2.151	-2.073	-0.001	-0.004	-0.072	0.000
31	A	65	ALA	0	0.010	0.009	6.886	1.390	1.390	0.000	0.000	0.000	0.000
32	A	66	LEU	0	-0.053	-0.008	6.335	1.163	1.163	0.000	0.000	0.000	0.000
33	A	67	SER	0	-0.042	-0.029	10.581	-2.281	-2.281	0.000	0.000	0.000	0.000
34	A	68	GLU	-1	-0.836	-0.908	13.905	16.007	16.007	0.000	0.000	0.000	0.000
35	A	69	ALA	0	-0.030	-0.025	16.644	-0.323	-0.323	0.000	0.000	0.000	0.000
36	A	70	GLU	-1	-0.825	-0.890	19.457	11.858	11.858	0.000	0.000	0.000	0.000
37	A	71	VAL	0	-0.052	-0.032	21.631	-0.348	-0.348	0.000	0.000	0.000	0.000
38	A	72	GLU	-1	-0.879	-0.944	23.966	10.450	10.450	0.000	0.000	0.000	0.000
39	A	73	ASN	0	-0.015	-0.011	25.304	0.250	0.250	0.000	0.000	0.000	0.000
40	A	74	PRO	0	0.024	0.045	20.718	-0.185	-0.185	0.000	0.000	0.000	0.000
41	A	75	SER	0	-0.053	-0.077	21.300	0.831	0.831	0.000	0.000	0.000	0.000
42	A	76	TYR	0	0.014	-0.026	21.043	0.647	0.647	0.000	0.000	0.000	0.000
43	A	77	LEU	0	0.004	-0.002	15.304	-0.351	-0.351	0.000	0.000	0.000	0.000
44	A	78	VAL	0	-0.003	-0.003	17.910	0.358	0.358	0.000	0.000	0.000	0.000
45	A	79	PRO	0	-0.008	0.009	13.951	-0.343	-0.343	0.000	0.000	0.000	0.000
46	A	80	SER	0	-0.014	-0.035	16.443	-0.405	-0.405	0.000	0.000	0.000	0.000
47	A	81	ALA	0	0.020	-0.006	16.286	0.882	0.882	0.000	0.000	0.000	0.000
48	A	82	ASP	-1	-0.780	-0.863	15.446	16.304	16.304	0.000	0.000	0.000	0.000
49	A	83	GLY	0	-0.026	-0.011	13.167	1.330	1.330	0.000	0.000	0.000	0.000
50	A	84	LYS	1	0.801	0.885	13.561	-17.490	-17.490	0.000	0.000	0.000	0.000
51	A	85	PHE	0	0.011	0.010	16.229	-0.475	-0.475	0.000	0.000	0.000	0.000
52	A	86	ILE	0	-0.035	-0.015	13.573	0.785	0.785	0.000	0.000	0.000	0.000
53	A	87	TYR	0	-0.024	-0.020	17.996	-0.517	-0.517	0.000	0.000	0.000	0.000
54	A	88	ALA	0	0.003	-0.008	20.327	0.631	0.631	0.000	0.000	0.000	0.000
55	A	89	VAL	0	-0.020	0.004	22.148	-0.454	-0.454	0.000	0.000	0.000	0.000
56	A	90	SER	0	0.012	0.013	24.871	0.224	0.224	0.000	0.000	0.000	0.000
57	A	91	GLU	-1	-0.767	-0.841	27.259	10.840	10.840	0.000	0.000	0.000	0.000
58	A	92	PHE	0	0.042	0.014	29.108	0.021	0.021	0.000	0.000	0.000	0.000
59	A	93	SER	0	0.015	0.020	32.654	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	94	ASN	0	-0.014	-0.041	35.979	-0.084	-0.084	0.000	0.000	0.000	0.000
61	A	95	GLU	-1	-0.838	-0.919	36.359	8.300	8.300	0.000	0.000	0.000	0.000
62	A	96	GLN	0	0.006	0.031	33.288	-0.154	-0.154	0.000	0.000	0.000	0.000
63	A	97	ALA	0	-0.055	0.009	32.209	0.284	0.284	0.000	0.000	0.000	0.000
64	A	98	ALA	0	0.012	-0.004	29.749	-0.238	-0.238	0.000	0.000	0.000	0.000
65	A	99	ALA	0	0.022	0.023	26.691	0.292	0.292	0.000	0.000	0.000	0.000
66	A	100	ASN	0	-0.035	-0.033	23.660	-0.108	-0.108	0.000	0.000	0.000	0.000
67	A	101	ALA	0	0.041	0.018	22.953	0.368	0.368	0.000	0.000	0.000	0.000
68	A	102	PHE	0	0.014	-0.002	19.090	-0.279	-0.279	0.000	0.000	0.000	0.000
69	A	103	ALA	0	0.035	0.024	19.158	0.243	0.243	0.000	0.000	0.000	0.000
70	A	104	PHE	0	-0.015	-0.027	10.221	0.641	0.641	0.000	0.000	0.000	0.000
71	A	105	ASN	0	-0.012	-0.006	14.061	0.332	0.332	0.000	0.000	0.000	0.000
72	A	106	LYS	1	0.882	0.931	9.063	-21.819	-21.819	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.806	-0.884	8.533	23.239	23.239	0.000	0.000	0.000	0.000
74	A	108	GLU	-1	-0.861	-0.892	9.430	19.217	19.217	0.000	0.000	0.000	0.000
75	A	109	GLY	0	-0.014	-0.011	9.914	1.363	1.363	0.000	0.000	0.000	0.000
76	A	110	THR	0	-0.008	-0.005	10.425	-0.347	-0.347	0.000	0.000	0.000	0.000
77	A	111	PHE	0	0.024	0.000	14.030	0.012	0.012	0.000	0.000	0.000	0.000
78	A	112	ARG	1	0.933	0.967	16.941	-12.983	-12.983	0.000	0.000	0.000	0.000
79	A	113	LEU	0	-0.011	0.006	20.522	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	114	LEU	0	-0.075	-0.030	22.744	-0.223	-0.223	0.000	0.000	0.000	0.000
81	A	115	ASN	0	0.002	-0.021	25.528	-0.194	-0.194	0.000	0.000	0.000	0.000
82	A	116	THR	0	0.036	0.017	26.639	0.574	0.574	0.000	0.000	0.000	0.000
83	A	117	GLN	0	-0.031	-0.006	29.029	-0.566	-0.566	0.000	0.000	0.000	0.000
84	A	118	LYS	1	0.863	0.916	31.190	-8.442	-8.442	0.000	0.000	0.000	0.000
85	A	119	THR	0	0.004	-0.004	30.943	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	120	GLY	0	0.007	-0.002	33.819	-0.224	-0.224	0.000	0.000	0.000	0.000
87	A	121	GLY	0	-0.049	-0.043	35.779	-0.321	-0.321	0.000	0.000	0.000	0.000
88	A	122	GLU	-1	-0.895	-0.939	34.853	8.212	8.212	0.000	0.000	0.000	0.000
89	A	123	ASP	-1	-0.825	-0.904	32.074	9.223	9.223	0.000	0.000	0.000	0.000
90	A	124	PRO	0	-0.037	0.007	28.946	0.046	0.046	0.000	0.000	0.000	0.000
91	A	125	CYS	0	-0.040	-0.004	27.453	0.288	0.288	0.000	0.000	0.000	0.000
92	A	126	TYR	0	0.028	0.002	23.383	0.643	0.643	0.000	0.000	0.000	0.000
93	A	127	ILE	0	-0.022	0.000	22.243	-0.434	-0.434	0.000	0.000	0.000	0.000
94	A	128	ILE	0	-0.030	-0.018	22.911	0.617	0.617	0.000	0.000	0.000	0.000
95	A	129	THR	0	0.049	0.013	20.995	-0.450	-0.450	0.000	0.000	0.000	0.000
96	A	130	ASN	0	0.067	0.030	23.756	0.262	0.262	0.000	0.000	0.000	0.000
97	A	131	GLY	0	0.002	0.019	24.144	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	132	SER	0	-0.051	-0.027	24.839	-0.102	-0.102	0.000	0.000	0.000	0.000
99	A	133	ASN	0	0.013	0.002	28.094	-0.332	-0.332	0.000	0.000	0.000	0.000
100	A	134	VAL	0	-0.003	0.004	24.542	0.444	0.444	0.000	0.000	0.000	0.000
101	A	135	VAL	0	-0.029	-0.012	26.941	-0.466	-0.466	0.000	0.000	0.000	0.000
102	A	136	THR	0	-0.005	-0.007	27.252	0.580	0.580	0.000	0.000	0.000	0.000
103	A	137	ALA	0	0.022	0.012	29.104	-0.381	-0.381	0.000	0.000	0.000	0.000
104	A	138	ASN	0	-0.023	-0.019	30.579	0.533	0.533	0.000	0.000	0.000	0.000
105	A	139	TYR	0	0.107	0.056	32.358	-0.325	-0.325	0.000	0.000	0.000	0.000
106	A	140	SER	0	-0.016	-0.042	34.161	-0.315	-0.315	0.000	0.000	0.000	0.000
107	A	141	GLY	0	-0.023	-0.012	36.568	-0.284	-0.284	0.000	0.000	0.000	0.000
108	A	142	GLY	0	0.004	0.031	37.969	-0.115	-0.115	0.000	0.000	0.000	0.000
109	A	143	SER	0	-0.047	-0.047	36.647	-0.138	-0.138	0.000	0.000	0.000	0.000
110	A	144	ILE	0	0.038	0.035	33.037	0.264	0.264	0.000	0.000	0.000	0.000
111	A	145	SER	0	-0.062	-0.049	32.776	-0.322	-0.322	0.000	0.000	0.000	0.000
112	A	146	VAL	0	0.029	0.024	31.646	0.368	0.368	0.000	0.000	0.000	0.000
113	A	147	PHE	0	0.006	-0.004	29.368	-0.264	-0.264	0.000	0.000	0.000	0.000
114	A	148	PRO	0	0.059	0.037	29.885	0.356	0.356	0.000	0.000	0.000	0.000
115	A	149	ILE	0	-0.059	-0.021	24.627	0.106	0.106	0.000	0.000	0.000	0.000
116	A	150	ASP	-1	-0.835	-0.907	28.489	9.040	9.040	0.000	0.000	0.000	0.000
117	A	151	LYS	1	0.738	0.820	28.006	-8.734	-8.734	0.000	0.000	0.000	0.000
118	A	152	ASP	-1	-0.875	-0.912	26.501	11.012	11.012	0.000	0.000	0.000	0.000
119	A	153	GLY	0	0.014	0.019	23.691	0.494	0.494	0.000	0.000	0.000	0.000
120	A	154	SER	0	-0.070	-0.052	24.399	0.231	0.231	0.000	0.000	0.000	0.000
121	A	155	LEU	0	-0.006	-0.007	26.084	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	156	LEU	0	0.030	0.029	28.940	-0.224	-0.224	0.000	0.000	0.000	0.000
123	A	157	PRO	0	-0.006	-0.025	32.324	0.163	0.163	0.000	0.000	0.000	0.000
124	A	158	ALA	0	-0.005	-0.003	34.396	0.044	0.044	0.000	0.000	0.000	0.000
125	A	159	SER	0	0.026	0.020	35.221	-0.224	-0.224	0.000	0.000	0.000	0.000
126	A	160	GLU	-1	-0.816	-0.898	36.220	8.187	8.187	0.000	0.000	0.000	0.000
127	A	161	VAL	0	-0.041	-0.026	36.222	0.243	0.243	0.000	0.000	0.000	0.000
128	A	162	VAL	0	0.027	0.031	37.685	-0.245	-0.245	0.000	0.000	0.000	0.000
129	A	163	LYS	1	0.906	0.950	38.395	-7.458	-7.458	0.000	0.000	0.000	0.000
130	A	164	PHE	0	0.033	0.023	37.009	-0.157	-0.157	0.000	0.000	0.000	0.000
131	A	165	LYS	1	0.910	0.936	42.116	-6.551	-6.551	0.000	0.000	0.000	0.000
132	A	166	GLY	0	0.021	0.011	45.229	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	167	SER	0	-0.010	-0.001	44.523	0.011	0.011	0.000	0.000	0.000	0.000
134	A	168	GLY	0	0.091	0.050	43.686	0.015	0.015	0.000	0.000	0.000	0.000
135	A	169	ALA	0	0.005	0.011	44.471	-0.189	-0.189	0.000	0.000	0.000	0.000
136	A	170	ASP	-1	-0.746	-0.859	42.249	7.432	7.432	0.000	0.000	0.000	0.000
137	A	171	LYS	1	0.773	0.856	44.779	-6.870	-6.870	0.000	0.000	0.000	0.000
138	A	172	GLU	-1	-0.910	-0.945	40.474	7.834	7.834	0.000	0.000	0.000	0.000
139	A	173	ARG	1	0.809	0.879	34.768	-8.709	-8.709	0.000	0.000	0.000	0.000
140	A	174	GLN	0	-0.053	-0.036	39.915	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	175	GLU	-1	-0.761	-0.861	41.811	7.530	7.530	0.000	0.000	0.000	0.000
142	A	176	LYS	1	0.813	0.911	40.574	-7.900	-7.900	0.000	0.000	0.000	0.000
143	A	177	PRO	0	-0.047	-0.015	39.952	0.137	0.137	0.000	0.000	0.000	0.000
144	A	178	HIS	1	0.740	0.840	35.912	-8.242	-8.242	0.000	0.000	0.000	0.000
145	A	179	LEU	0	-0.036	-0.003	33.634	0.146	0.146	0.000	0.000	0.000	0.000
146	A	180	HIS	0	0.025	-0.002	29.129	0.379	0.379	0.000	0.000	0.000	0.000
147	A	181	CYS	0	-0.034	-0.003	27.278	0.615	0.615	0.000	0.000	0.000	0.000
148	A	182	VAL	0	0.001	0.013	27.150	-0.449	-0.449	0.000	0.000	0.000	0.000
149	A	183	ARG	1	0.862	0.931	21.879	-12.193	-12.193	0.000	0.000	0.000	0.000
150	A	184	ILE	0	0.025	0.020	26.597	-0.394	-0.394	0.000	0.000	0.000	0.000
151	A	185	THR	0	-0.037	-0.027	26.974	0.352	0.352	0.000	0.000	0.000	0.000
152	A	186	PRO	0	0.009	0.000	26.205	0.133	0.133	0.000	0.000	0.000	0.000
153	A	187	ASP	-1	-0.776	-0.837	27.248	9.635	9.635	0.000	0.000	0.000	0.000
154	A	188	GLY	0	-0.018	-0.012	28.917	-0.144	-0.144	0.000	0.000	0.000	0.000
155	A	189	LYS	1	0.806	0.885	29.606	-8.637	-8.637	0.000	0.000	0.000	0.000
156	A	190	TYR	0	-0.061	-0.038	32.256	-0.409	-0.409	0.000	0.000	0.000	0.000
157	A	191	LEU	0	-0.026	-0.005	29.970	0.390	0.390	0.000	0.000	0.000	0.000
158	A	192	PHE	0	-0.010	0.001	31.110	-0.334	-0.334	0.000	0.000	0.000	0.000
159	A	193	ALA	0	0.008	-0.012	31.169	0.344	0.344	0.000	0.000	0.000	0.000
160	A	194	ASP	-1	-0.776	-0.878	29.984	9.891	9.891	0.000	0.000	0.000	0.000
161	A	195	ASP	-1	-0.685	-0.836	33.207	8.235	8.235	0.000	0.000	0.000	0.000
162	A	196	LEU	0	-0.028	0.017	33.489	-0.234	-0.234	0.000	0.000	0.000	0.000
163	A	197	GLY	0	0.026	-0.003	36.582	-0.161	-0.161	0.000	0.000	0.000	0.000
164	A	198	THR	0	-0.068	-0.054	39.796	-0.237	-0.237	0.000	0.000	0.000	0.000
165	A	199	ASP	-1	-0.777	-0.863	39.135	7.654	7.654	0.000	0.000	0.000	0.000
166	A	200	GLN	0	-0.023	-0.026	38.830	-0.250	-0.250	0.000	0.000	0.000	0.000
167	A	201	ILE	0	0.047	0.034	33.707	0.220	0.220	0.000	0.000	0.000	0.000
168	A	202	HIS	0	-0.047	-0.050	36.364	-0.284	-0.284	0.000	0.000	0.000	0.000
169	A	203	LYS	1	0.810	0.903	35.717	-7.580	-7.580	0.000	0.000	0.000	0.000
170	A	204	PHE	0	-0.019	-0.016	35.268	-0.245	-0.245	0.000	0.000	0.000	0.000
171	A	205	ILE	0	-0.018	-0.022	35.800	0.134	0.134	0.000	0.000	0.000	0.000
172	A	206	VAL	0	-0.027	-0.011	31.039	-0.075	-0.075	0.000	0.000	0.000	0.000
173	A	207	ASN	0	-0.060	-0.035	34.423	0.000	0.000	0.000	0.000	0.000	0.000
174	A	208	PRO	0	-0.021	-0.026	31.625	0.106	0.106	0.000	0.000	0.000	0.000
175	A	209	ASN	0	-0.038	-0.024	32.340	0.258	0.258	0.000	0.000	0.000	0.000
176	A	210	ALA	0	0.011	0.039	34.432	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.854	0.917	27.766	-9.970	-9.970	0.000	0.000	0.000	0.000
178	A	212	ALA	0	0.039	0.009	32.462	-0.213	-0.213	0.000	0.000	0.000	0.000
179	A	213	ASP	-1	-0.873	-0.913	33.850	8.705	8.705	0.000	0.000	0.000	0.000
180	A	214	ASN	0	-0.059	-0.040	36.641	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	215	GLU	-1	-0.906	-0.950	38.650	7.299	7.299	0.000	0.000	0.000	0.000
182	A	216	ASP	-1	-0.898	-0.926	38.174	7.677	7.677	0.000	0.000	0.000	0.000
183	A	217	VAL	0	-0.031	-0.005	38.054	0.173	0.173	0.000	0.000	0.000	0.000
184	A	218	PHE	0	-0.009	-0.027	29.629	0.107	0.107	0.000	0.000	0.000	0.000
185	A	219	LEU	0	-0.024	-0.014	32.474	0.131	0.131	0.000	0.000	0.000	0.000
186	A	220	LYS	1	0.957	0.991	36.557	-7.553	-7.553	0.000	0.000	0.000	0.000
187	A	221	GLU	-1	-0.906	-0.958	39.228	7.246	7.246	0.000	0.000	0.000	0.000
188	A	222	GLY	0	0.003	0.004	40.227	-0.063	-0.063	0.000	0.000	0.000	0.000
189	A	223	SER	0	-0.049	-0.010	41.143	-0.168	-0.168	0.000	0.000	0.000	0.000
190	A	224	PRO	0	0.039	0.013	42.034	0.048	0.048	0.000	0.000	0.000	0.000
191	A	225	ALA	0	0.061	0.026	41.629	0.158	0.158	0.000	0.000	0.000	0.000
192	A	226	SER	0	-0.047	-0.012	39.662	0.177	0.177	0.000	0.000	0.000	0.000
193	A	227	TYR	0	-0.006	-0.020	37.653	-0.169	-0.169	0.000	0.000	0.000	0.000
194	A	228	LYS	1	0.832	0.913	39.448	-7.130	-7.130	0.000	0.000	0.000	0.000
195	A	229	VAL	0	0.016	0.015	36.714	0.096	0.096	0.000	0.000	0.000	0.000
196	A	230	GLU	-1	-0.876	-0.930	40.187	6.950	6.950	0.000	0.000	0.000	0.000
197	A	231	ALA	0	-0.030	-0.012	41.270	0.176	0.176	0.000	0.000	0.000	0.000
198	A	232	GLY	0	-0.034	-0.031	42.168	-0.055	-0.055	0.000	0.000	0.000	0.000
199	A	233	SER	0	-0.056	-0.031	37.375	0.156	0.156	0.000	0.000	0.000	0.000
200	A	234	GLY	0	0.013	-0.017	36.785	0.217	0.217	0.000	0.000	0.000	0.000
201	A	235	PRO	0	-0.022	-0.006	33.810	0.283	0.283	0.000	0.000	0.000	0.000
202	A	236	ARG	1	0.761	0.871	26.141	-11.407	-11.407	0.000	0.000	0.000	0.000
203	A	237	HIS	0	0.023	-0.028	23.628	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	238	LEU	0	0.021	0.023	27.857	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	239	THR	0	-0.057	-0.036	22.394	0.448	0.448	0.000	0.000	0.000	0.000
206	A	240	PHE	0	0.038	0.001	24.071	-0.613	-0.613	0.000	0.000	0.000	0.000
207	A	241	ALA	0	0.028	0.026	23.415	0.581	0.581	0.000	0.000	0.000	0.000
208	A	242	PRO	0	0.006	-0.007	20.285	-0.289	-0.289	0.000	0.000	0.000	0.000
209	A	243	ASN	0	0.014	0.011	22.661	-0.119	-0.119	0.000	0.000	0.000	0.000
210	A	244	GLY	0	-0.001	0.005	25.703	-0.376	-0.376	0.000	0.000	0.000	0.000
211	A	245	SER	0	-0.018	-0.014	27.254	-0.369	-0.369	0.000	0.000	0.000	0.000
212	A	246	TYR	0	-0.040	-0.032	29.040	-0.242	-0.242	0.000	0.000	0.000	0.000
213	A	247	ALA	0	-0.025	-0.008	28.214	0.466	0.466	0.000	0.000	0.000	0.000
214	A	248	TYR	0	-0.035	-0.050	27.127	-0.203	-0.203	0.000	0.000	0.000	0.000
215	A	249	LEU	0	-0.001	0.013	28.135	0.330	0.330	0.000	0.000	0.000	0.000
216	A	250	ILE	0	-0.005	0.006	27.175	-0.100	-0.100	0.000	0.000	0.000	0.000
217	A	251	ASN	0	-0.007	-0.016	30.116	-0.031	-0.031	0.000	0.000	0.000	0.000
218	A	252	GLU	-1	-0.776	-0.868	31.582	9.940	9.940	0.000	0.000	0.000	0.000
219	A	253	LEU	0	-0.048	-0.025	33.375	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	254	SER	0	0.031	0.011	37.073	0.002	0.002	0.000	0.000	0.000	0.000
221	A	255	GLY	0	0.027	0.023	33.697	-0.054	-0.054	0.000	0.000	0.000	0.000
222	A	256	THR	0	-0.031	-0.022	33.742	0.180	0.180	0.000	0.000	0.000	0.000
223	A	257	VAL	0	0.030	0.007	29.124	0.191	0.191	0.000	0.000	0.000	0.000
224	A	258	ILE	0	-0.034	-0.013	31.937	-0.280	-0.280	0.000	0.000	0.000	0.000
225	A	259	ALA	0	0.031	0.022	31.883	0.306	0.306	0.000	0.000	0.000	0.000
226	A	260	PHE	0	-0.010	-0.025	32.442	-0.430	-0.430	0.000	0.000	0.000	0.000
227	A	261	GLU	-1	-0.831	-0.890	32.699	8.718	8.718	0.000	0.000	0.000	0.000
228	A	262	TYR	0	-0.066	-0.086	31.313	-0.150	-0.150	0.000	0.000	0.000	0.000
229	A	263	ASN	0	0.000	-0.006	33.723	0.122	0.122	0.000	0.000	0.000	0.000
230	A	264	ASP	-1	-0.844	-0.876	34.697	8.116	8.116	0.000	0.000	0.000	0.000
231	A	265	GLY	0	0.058	0.031	35.075	-0.224	-0.224	0.000	0.000	0.000	0.000
232	A	266	GLU	-1	-0.865	-0.916	36.554	7.656	7.656	0.000	0.000	0.000	0.000
233	A	267	LEU	0	0.000	0.005	32.555	0.266	0.266	0.000	0.000	0.000	0.000
234	A	268	LYS	1	0.880	0.946	36.595	-7.907	-7.907	0.000	0.000	0.000	0.000
235	A	269	GLU	-1	-0.880	-0.921	36.959	8.230	8.230	0.000	0.000	0.000	0.000
236	A	270	ILE	0	-0.032	-0.027	33.746	-0.279	-0.279	0.000	0.000	0.000	0.000
237	A	271	GLN	0	0.004	-0.001	34.777	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	272	THR	0	0.034	0.019	35.466	0.299	0.299	0.000	0.000	0.000	0.000
239	A	273	ILE	0	-0.071	-0.043	32.738	-0.168	-0.168	0.000	0.000	0.000	0.000
240	A	274	ALA	0	0.022	0.024	34.240	0.178	0.178	0.000	0.000	0.000	0.000
241	A	275	ALA	0	0.045	0.040	29.852	0.170	0.170	0.000	0.000	0.000	0.000
242	A	276	ASP	-1	-0.732	-0.857	31.761	9.335	9.335	0.000	0.000	0.000	0.000
243	A	277	THR	0	-0.055	-0.043	33.555	-0.083	-0.083	0.000	0.000	0.000	0.000
244	A	278	VAL	0	-0.057	-0.024	35.011	-0.245	-0.245	0.000	0.000	0.000	0.000
245	A	279	GLY	0	0.040	0.037	37.543	-0.190	-0.190	0.000	0.000	0.000	0.000
246	A	280	ALA	0	-0.073	-0.056	33.951	-0.190	-0.190	0.000	0.000	0.000	0.000
247	A	281	LYS	1	0.786	0.898	35.778	-7.919	-7.919	0.000	0.000	0.000	0.000
248	A	282	GLY	0	0.107	0.052	32.498	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	283	SER	0	-0.042	-0.020	29.910	0.275	0.275	0.000	0.000	0.000	0.000
250	A	284	GLY	0	-0.021	-0.001	26.761	-0.215	-0.215	0.000	0.000	0.000	0.000
251	A	285	ASP	-1	-0.738	-0.832	21.156	14.387	14.387	0.000	0.000	0.000	0.000
252	A	286	ILE	0	-0.012	-0.019	23.507	-0.189	-0.189	0.000	0.000	0.000	0.000
253	A	287	HIS	0	-0.053	-0.020	18.631	0.587	0.587	0.000	0.000	0.000	0.000
254	A	288	ILE	0	0.006	-0.002	20.140	-0.514	-0.514	0.000	0.000	0.000	0.000
255	A	289	SER	0	-0.037	-0.033	17.519	0.576	0.576	0.000	0.000	0.000	0.000
256	A	290	PRO	0	0.022	-0.003	13.887	-0.891	-0.891	0.000	0.000	0.000	0.000
257	A	291	ASP	-1	-0.819	-0.869	17.094	14.847	14.847	0.000	0.000	0.000	0.000
258	A	292	GLY	0	-0.016	-0.010	19.727	-0.694	-0.694	0.000	0.000	0.000	0.000
259	A	293	LYS	1	0.864	0.934	21.280	-14.814	-14.814	0.000	0.000	0.000	0.000
260	A	294	PHE	0	-0.020	-0.008	21.696	-0.494	-0.494	0.000	0.000	0.000	0.000
261	A	295	LEU	0	-0.006	0.011	22.336	0.432	0.432	0.000	0.000	0.000	0.000
262	A	296	TYR	0	-0.022	-0.034	20.261	0.018	0.018	0.000	0.000	0.000	0.000
263	A	297	ALA	0	0.039	0.005	23.528	0.000	0.000	0.000	0.000	0.000	0.000
264	A	298	SER	0	-0.042	-0.009	23.583	-0.235	-0.235	0.000	0.000	0.000	0.000
265	A	299	ASN	0	0.022	0.006	25.621	-0.504	-0.504	0.000	0.000	0.000	0.000
266	A	300	ARG	1	0.823	0.880	26.755	-10.592	-10.592	0.000	0.000	0.000	0.000
267	A	301	LEU	0	-0.015	-0.008	29.385	-0.329	-0.329	0.000	0.000	0.000	0.000
268	A	302	LYS	1	0.846	0.894	32.186	-8.769	-8.769	0.000	0.000	0.000	0.000
269	A	303	ALA	0	-0.014	0.004	31.595	0.101	0.101	0.000	0.000	0.000	0.000
270	A	304	ASP	-1	-0.791	-0.880	26.988	11.173	11.173	0.000	0.000	0.000	0.000
271	A	305	GLY	0	0.068	0.035	24.920	0.164	0.164	0.000	0.000	0.000	0.000
272	A	306	LEU	0	-0.035	-0.018	20.705	-0.047	-0.047	0.000	0.000	0.000	0.000
273	A	307	ALA	0	-0.014	0.005	25.050	-0.147	-0.147	0.000	0.000	0.000	0.000
274	A	308	ILE	0	-0.012	-0.008	23.405	0.402	0.402	0.000	0.000	0.000	0.000
275	A	309	PHE	0	0.029	-0.009	25.880	-0.653	-0.653	0.000	0.000	0.000	0.000
276	A	310	SER	0	-0.004	0.013	25.835	0.404	0.404	0.000	0.000	0.000	0.000
277	A	311	ILE	0	-0.021	-0.019	24.792	-0.412	-0.412	0.000	0.000	0.000	0.000
278	A	312	HIS	0	-0.004	0.002	28.357	0.231	0.231	0.000	0.000	0.000	0.000
279	A	313	PRO	0	-0.020	-0.014	28.890	0.030	0.030	0.000	0.000	0.000	0.000
280	A	314	GLU	-1	-0.929	-0.973	30.241	9.362	9.362	0.000	0.000	0.000	0.000
281	A	315	ASN	0	-0.004	-0.011	33.508	0.001	0.001	0.000	0.000	0.000	0.000
282	A	316	GLY	0	0.046	0.042	30.572	-0.099	-0.099	0.000	0.000	0.000	0.000
283	A	317	MET	0	-0.027	0.004	31.318	0.082	0.082	0.000	0.000	0.000	0.000
284	A	318	LEU	0	-0.009	0.001	28.595	0.329	0.329	0.000	0.000	0.000	0.000
285	A	319	THR	0	-0.011	-0.003	30.921	-0.494	-0.494	0.000	0.000	0.000	0.000
286	A	320	LYS	1	0.795	0.893	30.415	-9.621	-9.621	0.000	0.000	0.000	0.000
287	A	321	VAL	0	-0.013	-0.017	27.156	-0.304	-0.304	0.000	0.000	0.000	0.000
288	A	322	GLY	0	0.012	0.006	27.720	0.064	0.064	0.000	0.000	0.000	0.000
289	A	323	TYR	0	-0.083	-0.045	27.440	-0.148	-0.148	0.000	0.000	0.000	0.000
290	A	324	GLN	0	-0.026	-0.002	21.840	0.056	0.056	0.000	0.000	0.000	0.000
291	A	325	LEU	0	-0.010	-0.002	25.046	0.037	0.037	0.000	0.000	0.000	0.000
292	A	326	THR	0	-0.030	-0.014	21.646	0.480	0.480	0.000	0.000	0.000	0.000
293	A	327	GLY	0	0.012	0.000	21.991	-0.511	-0.511	0.000	0.000	0.000	0.000
294	A	328	ILE	0	-0.005	-0.011	23.366	-0.084	-0.084	0.000	0.000	0.000	0.000
295	A	329	HIS	0	-0.005	-0.008	24.782	0.429	0.429	0.000	0.000	0.000	0.000
296	A	330	PRO	0	0.023	0.027	22.524	0.312	0.312	0.000	0.000	0.000	0.000
297	A	331	ARG	1	0.803	0.897	23.418	-12.231	-12.231	0.000	0.000	0.000	0.000
298	A	332	ASN	0	-0.037	-0.040	18.300	0.405	0.405	0.000	0.000	0.000	0.000
299	A	333	PHE	0	-0.043	-0.015	17.684	0.233	0.233	0.000	0.000	0.000	0.000
300	A	334	ILE	0	-0.003	0.012	12.802	-0.280	-0.280	0.000	0.000	0.000	0.000
301	A	335	ILE	0	0.009	0.002	13.707	0.245	0.245	0.000	0.000	0.000	0.000
302	A	336	THR	0	-0.049	-0.026	8.367	-0.430	-0.430	0.000	0.000	0.000	0.000
303	A	337	PRO	0	0.013	0.000	8.174	-1.864	-1.864	0.000	0.000	0.000	0.000
304	A	338	ASN	0	-0.004	-0.004	8.674	-3.129	-3.129	0.000	0.000	0.000	0.000
305	A	339	GLY	0	0.000	0.003	10.805	-1.446	-1.446	0.000	0.000	0.000	0.000
306	A	340	LYS	1	0.793	0.906	10.096	-30.458	-30.458	0.000	0.000	0.000	0.000
307	A	341	TYR	0	-0.040	-0.056	9.141	0.626	0.626	0.000	0.000	0.000	0.000
308	A	342	LEU	0	-0.017	-0.005	12.309	-0.475	-0.475	0.000	0.000	0.000	0.000
309	A	343	LEU	0	-0.039	-0.006	9.595	0.043	0.043	0.000	0.000	0.000	0.000
310	A	344	VAL	0	0.032	-0.008	14.217	-1.000	-1.000	0.000	0.000	0.000	0.000
311	A	345	ALA	0	0.014	0.012	17.516	0.239	0.239	0.000	0.000	0.000	0.000
312	A	346	CYS	0	-0.056	-0.002	18.564	-0.957	-0.957	0.000	0.000	0.000	0.000
313	A	347	ARG	1	0.869	0.912	21.418	-11.598	-11.598	0.000	0.000	0.000	0.000
314	A	348	ASP	-1	-0.819	-0.889	23.525	10.877	10.877	0.000	0.000	0.000	0.000
315	A	349	SER	0	-0.069	-0.058	22.574	-0.318	-0.318	0.000	0.000	0.000	0.000
316	A	350	ASN	0	-0.023	0.004	21.179	0.270	0.270	0.000	0.000	0.000	0.000
317	A	351	VAL	0	0.007	0.004	17.429	0.668	0.668	0.000	0.000	0.000	0.000
318	A	352	ILE	0	0.003	0.014	13.047	-0.573	-0.573	0.000	0.000	0.000	0.000
319	A	353	GLN	0	-0.002	0.002	14.199	0.751	0.751	0.000	0.000	0.000	0.000
320	A	354	VAL	0	-0.010	-0.012	10.575	0.700	0.700	0.000	0.000	0.000	0.000
321	A	355	TYR	0	-0.027	-0.028	13.711	-0.969	-0.969	0.000	0.000	0.000	0.000
322	A	356	GLU	-1	-0.823	-0.899	13.813	25.676	25.676	0.000	0.000	0.000	0.000
323	A	357	ARG	1	0.837	0.895	15.117	-19.038	-19.038	0.000	0.000	0.000	0.000
324	A	358	ASP	-1	-0.802	-0.872	16.908	15.055	15.055	0.000	0.000	0.000	0.000
325	A	359	THR	0	-0.074	-0.054	18.425	0.121	0.121	0.000	0.000	0.000	0.000
326	A	360	ASP	-1	-0.885	-0.942	19.782	13.602	13.602	0.000	0.000	0.000	0.000
327	A	361	THR	0	-0.077	-0.072	23.583	-0.620	-0.620	0.000	0.000	0.000	0.000
328	A	362	GLY	0	0.019	0.024	21.386	-0.347	-0.347	0.000	0.000	0.000	0.000
329	A	363	LEU	0	-0.025	0.004	21.885	0.239	0.239	0.000	0.000	0.000	0.000
330	A	364	LEU	0	0.020	0.008	18.269	0.810	0.810	0.000	0.000	0.000	0.000
331	A	365	THR	0	-0.033	-0.022	18.859	-0.959	-0.959	0.000	0.000	0.000	0.000
332	A	366	ASP	-1	-0.811	-0.888	17.549	18.202	18.202	0.000	0.000	0.000	0.000
333	A	367	ILE	0	-0.008	0.003	11.245	-0.294	-0.294	0.000	0.000	0.000	0.000
334	A	368	ARG	1	0.823	0.896	14.790	-14.403	-14.403	0.000	0.000	0.000	0.000
335	A	369	LYS	1	0.832	0.907	9.368	-32.124	-32.124	0.000	0.000	0.000	0.000
336	A	370	ASP	-1	-0.826	-0.907	12.200	19.585	19.585	0.000	0.000	0.000	0.000
337	A	371	ILE	0	0.005	0.014	9.348	-0.467	-0.467	0.000	0.000	0.000	0.000
338	A	372	LYS	1	0.870	0.932	13.317	-19.802	-19.802	0.000	0.000	0.000	0.000
339	A	373	VAL	0	0.019	0.007	15.983	0.600	0.600	0.000	0.000	0.000	0.000
340	A	374	ASP	-1	-0.741	-0.853	17.962	12.161	12.161	0.000	0.000	0.000	0.000
341	A	375	LYS	1	0.839	0.923	21.255	-11.631	-11.631	0.000	0.000	0.000	0.000
342	A	376	PRO	0	-0.004	0.014	17.916	-0.117	-0.117	0.000	0.000	0.000	0.000
343	A	377	VAL	0	-0.039	-0.029	19.859	-0.425	-0.425	0.000	0.000	0.000	0.000
344	A	378	CYS	0	-0.092	-0.011	18.725	-0.177	-0.177	0.000	0.000	0.000	0.000
345	A	379	ILE	0	0.035	0.031	12.644	0.765	0.765	0.000	0.000	0.000	0.000
346	A	380	LYS	1	0.845	0.929	13.260	-18.104	-18.104	0.000	0.000	0.000	0.000
347	A	381	PHE	0	0.054	0.019	8.038	1.784	1.784	0.000	0.000	0.000	0.000
348	A	382	VAL	0	-0.002	0.003	9.098	-2.388	-2.388	0.000	0.000	0.000	0.000
349	A	383	PRO	0	-0.010	0.009	9.435	1.858	1.858	0.000	0.000	0.000	0.000

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