FMO DATABASE

FMODB ID: YZ142

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5551023.532061
FMO2-HF: Nuclear repulsion	5419057.84159
FMO2-HF: Total energy	-131965.690471
FMO2-MP2: Total energy	-132355.613651

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.
18.445	22.697	20.008	-11.619	-12.637	0.105

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 : -0.883 / q_NPA : -0.932

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	-0.012	-0.018	3.036	2.266	4.341	0.193	-1.138	-1.131	0.000
4	A	38	MET	0	-0.039	-0.012	5.736	-2.181	-2.181	0.000	0.000	0.000	0.000
5	A	39	ILE	0	-0.007	-0.010	8.051	-0.124	-0.124	0.000	0.000	0.000	0.000
6	A	40	VAL	0	-0.017	-0.015	11.686	-0.232	-0.232	0.000	0.000	0.000	0.000
7	A	41	GLY	0	0.040	0.028	14.255	-0.429	-0.429	0.000	0.000	0.000	0.000
8	A	42	THR	0	-0.034	-0.048	17.987	0.044	0.044	0.000	0.000	0.000	0.000
9	A	43	TYR	0	-0.063	-0.050	20.724	-0.356	-0.356	0.000	0.000	0.000	0.000
10	A	44	THR	0	0.034	0.001	23.213	0.201	0.201	0.000	0.000	0.000	0.000
11	A	45	SER	0	-0.044	-0.008	25.492	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	46	GLY	0	-0.063	-0.031	26.838	-0.335	-0.335	0.000	0.000	0.000	0.000
13	A	47	ASP	-1	-0.912	-0.957	23.422	12.102	12.102	0.000	0.000	0.000	0.000
14	A	48	SER	0	-0.081	-0.055	20.789	0.496	0.496	0.000	0.000	0.000	0.000
15	A	49	LYS	1	0.866	0.927	21.017	-12.683	-12.683	0.000	0.000	0.000	0.000
16	A	50	GLY	0	0.057	0.012	20.848	-0.420	-0.420	0.000	0.000	0.000	0.000
17	A	51	LEU	0	-0.070	-0.002	16.305	0.456	0.456	0.000	0.000	0.000	0.000
18	A	52	TYR	0	0.005	0.000	13.637	-0.049	-0.049	0.000	0.000	0.000	0.000
19	A	53	SER	0	-0.019	-0.009	10.105	0.625	0.625	0.000	0.000	0.000	0.000
20	A	54	PHE	0	0.000	-0.016	7.426	-0.356	-0.356	0.000	0.000	0.000	0.000
21	A	55	ARG	1	0.851	0.935	2.759	-41.116	-39.461	0.492	-0.879	-1.268	0.007
22	A	56	PHE	0	0.029	-0.006	2.597	-2.533	-1.252	0.316	-0.382	-1.215	-0.002
23	A	57	ASN	0	0.023	0.004	1.739	-37.338	-37.768	18.863	-10.096	-8.336	0.094
24	A	58	GLU	-1	-0.797	-0.926	3.480	24.164	23.569	0.146	0.884	-0.433	0.006
25	A	59	GLU	-1	-0.797	-0.891	5.292	27.035	27.035	0.000	0.000	0.000	0.000
26	A	60	ASN	0	-0.026	0.016	5.907	-4.956	-4.956	0.000	0.000	0.000	0.000
27	A	61	GLY	0	0.078	0.047	7.273	-4.059	-4.059	0.000	0.000	0.000	0.000
28	A	62	THR	0	-0.054	-0.031	5.560	-7.097	-7.097	0.000	0.000	0.000	0.000
29	A	63	ALA	0	0.014	0.012	4.923	9.654	9.781	-0.001	-0.002	-0.123	0.000
30	A	64	THR	0	-0.020	-0.022	4.634	-1.512	-1.373	-0.001	-0.006	-0.131	0.000
31	A	65	ALA	0	0.001	0.000	6.942	0.870	0.870	0.000	0.000	0.000	0.000
32	A	66	LEU	0	-0.067	-0.022	6.647	0.998	0.998	0.000	0.000	0.000	0.000
33	A	67	SER	0	-0.005	0.000	10.754	-1.991	-1.991	0.000	0.000	0.000	0.000
34	A	68	GLU	-1	-0.871	-0.938	13.993	15.812	15.812	0.000	0.000	0.000	0.000
35	A	69	ALA	0	-0.025	-0.018	16.589	-0.442	-0.442	0.000	0.000	0.000	0.000
36	A	70	GLU	-1	-0.828	-0.897	19.405	11.744	11.744	0.000	0.000	0.000	0.000
37	A	71	VAL	0	-0.057	-0.037	21.450	-0.332	-0.332	0.000	0.000	0.000	0.000
38	A	72	GLU	-1	-0.896	-0.953	23.758	10.345	10.345	0.000	0.000	0.000	0.000
39	A	73	ASN	0	-0.016	-0.015	24.992	0.235	0.235	0.000	0.000	0.000	0.000
40	A	74	PRO	0	0.001	0.049	20.528	-0.173	-0.173	0.000	0.000	0.000	0.000
41	A	75	SER	0	-0.055	-0.080	20.904	0.783	0.783	0.000	0.000	0.000	0.000
42	A	76	TYR	0	0.022	-0.013	20.564	0.767	0.767	0.000	0.000	0.000	0.000
43	A	77	LEU	0	-0.001	-0.011	14.994	-0.283	-0.283	0.000	0.000	0.000	0.000
44	A	78	VAL	0	-0.021	-0.010	17.587	0.400	0.400	0.000	0.000	0.000	0.000
45	A	79	PRO	0	-0.013	0.004	13.719	-0.374	-0.374	0.000	0.000	0.000	0.000
46	A	80	SER	0	-0.010	-0.027	16.430	-0.302	-0.302	0.000	0.000	0.000	0.000
47	A	81	ALA	0	0.015	-0.008	16.294	0.799	0.799	0.000	0.000	0.000	0.000
48	A	82	ASP	-1	-0.824	-0.894	15.436	16.076	16.076	0.000	0.000	0.000	0.000
49	A	83	GLY	0	-0.047	-0.032	13.071	1.019	1.019	0.000	0.000	0.000	0.000
50	A	84	LYS	1	0.824	0.916	13.235	-17.804	-17.804	0.000	0.000	0.000	0.000
51	A	85	PHE	0	0.019	0.015	16.446	-0.429	-0.429	0.000	0.000	0.000	0.000
52	A	86	ILE	0	-0.042	-0.018	13.707	0.694	0.694	0.000	0.000	0.000	0.000
53	A	87	TYR	0	-0.025	-0.022	18.167	-0.432	-0.432	0.000	0.000	0.000	0.000
54	A	88	ALA	0	0.012	-0.006	20.002	0.460	0.460	0.000	0.000	0.000	0.000
55	A	89	VAL	0	-0.009	0.015	21.903	-0.417	-0.417	0.000	0.000	0.000	0.000
56	A	90	SER	0	0.017	0.017	24.449	0.297	0.297	0.000	0.000	0.000	0.000
57	A	91	GLU	-1	-0.806	-0.865	26.863	10.602	10.602	0.000	0.000	0.000	0.000
58	A	92	PHE	0	0.046	0.027	28.776	0.002	0.002	0.000	0.000	0.000	0.000
59	A	93	SER	0	0.023	0.021	32.252	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	94	ASN	0	0.018	-0.024	35.343	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	95	GLU	-1	-0.870	-0.934	36.119	8.101	8.101	0.000	0.000	0.000	0.000
62	A	96	GLN	0	-0.004	0.013	33.095	-0.161	-0.161	0.000	0.000	0.000	0.000
63	A	97	ALA	0	-0.043	0.016	31.599	0.304	0.304	0.000	0.000	0.000	0.000
64	A	98	ALA	0	-0.010	-0.028	29.628	-0.231	-0.231	0.000	0.000	0.000	0.000
65	A	99	ALA	0	0.030	0.022	26.689	0.318	0.318	0.000	0.000	0.000	0.000
66	A	100	ASN	0	-0.051	-0.036	23.643	-0.162	-0.162	0.000	0.000	0.000	0.000
67	A	101	ALA	0	0.046	0.028	23.190	0.433	0.433	0.000	0.000	0.000	0.000
68	A	102	PHE	0	0.008	-0.003	19.144	-0.207	-0.207	0.000	0.000	0.000	0.000
69	A	103	ALA	0	0.018	0.013	19.704	0.279	0.279	0.000	0.000	0.000	0.000
70	A	104	PHE	0	-0.034	-0.045	10.640	0.784	0.784	0.000	0.000	0.000	0.000
71	A	105	ASN	0	0.024	0.030	13.488	0.904	0.904	0.000	0.000	0.000	0.000
72	A	106	LYS	1	0.991	1.001	7.756	-24.636	-24.636	0.000	0.000	0.000	0.000
73	A	107	GLU	-1	-0.834	-0.917	8.638	23.473	23.473	0.000	0.000	0.000	0.000
74	A	108	GLU	-1	-0.918	-0.954	9.851	18.459	18.459	0.000	0.000	0.000	0.000
75	A	109	GLY	0	-0.045	-0.029	10.166	0.787	0.787	0.000	0.000	0.000	0.000
76	A	110	THR	0	-0.008	0.001	10.796	-0.315	-0.315	0.000	0.000	0.000	0.000
77	A	111	PHE	0	0.027	0.002	13.692	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	112	ARG	1	0.965	0.985	17.316	-13.007	-13.007	0.000	0.000	0.000	0.000
79	A	113	LEU	0	-0.013	0.008	20.780	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	114	LEU	0	-0.072	-0.025	23.187	-0.301	-0.301	0.000	0.000	0.000	0.000
81	A	115	ASN	0	0.007	-0.017	25.699	-0.181	-0.181	0.000	0.000	0.000	0.000
82	A	116	THR	0	0.034	0.015	26.967	0.513	0.513	0.000	0.000	0.000	0.000
83	A	117	GLN	0	-0.025	0.002	29.238	-0.562	-0.562	0.000	0.000	0.000	0.000
84	A	118	LYS	1	0.873	0.923	31.118	-8.346	-8.346	0.000	0.000	0.000	0.000
85	A	119	THR	0	-0.010	0.006	30.671	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	120	GLY	0	-0.010	-0.021	33.470	-0.211	-0.211	0.000	0.000	0.000	0.000
87	A	121	GLY	0	-0.072	-0.046	35.156	-0.270	-0.270	0.000	0.000	0.000	0.000
88	A	122	GLU	-1	-0.920	-0.946	34.302	8.151	8.151	0.000	0.000	0.000	0.000
89	A	123	ASP	-1	-0.818	-0.912	31.490	9.086	9.086	0.000	0.000	0.000	0.000
90	A	124	PRO	0	-0.023	0.006	28.406	0.054	0.054	0.000	0.000	0.000	0.000
91	A	125	CYS	0	-0.032	-0.004	26.699	0.243	0.243	0.000	0.000	0.000	0.000
92	A	126	TYR	0	0.028	0.001	23.160	0.608	0.608	0.000	0.000	0.000	0.000
93	A	127	ILE	0	-0.029	-0.001	21.835	-0.407	-0.407	0.000	0.000	0.000	0.000
94	A	128	ILE	0	-0.029	-0.017	22.507	0.598	0.598	0.000	0.000	0.000	0.000
95	A	129	THR	0	0.058	0.015	21.155	-0.445	-0.445	0.000	0.000	0.000	0.000
96	A	130	ASN	0	0.048	0.031	23.186	0.380	0.380	0.000	0.000	0.000	0.000
97	A	131	GLY	0	-0.003	0.009	23.705	-0.068	-0.068	0.000	0.000	0.000	0.000
98	A	132	SER	0	-0.027	-0.030	24.573	0.014	0.014	0.000	0.000	0.000	0.000
99	A	133	ASN	0	0.003	0.002	27.877	-0.348	-0.348	0.000	0.000	0.000	0.000
100	A	134	VAL	0	-0.001	0.009	24.420	0.386	0.386	0.000	0.000	0.000	0.000
101	A	135	VAL	0	-0.029	-0.014	26.682	-0.459	-0.459	0.000	0.000	0.000	0.000
102	A	136	THR	0	0.008	0.001	27.009	0.547	0.547	0.000	0.000	0.000	0.000
103	A	137	ALA	0	0.014	0.013	28.529	-0.397	-0.397	0.000	0.000	0.000	0.000
104	A	138	ASN	0	-0.039	-0.031	29.898	0.497	0.497	0.000	0.000	0.000	0.000
105	A	139	TYR	0	0.097	0.048	31.605	-0.272	-0.272	0.000	0.000	0.000	0.000
106	A	140	SER	0	-0.002	-0.038	33.429	-0.298	-0.298	0.000	0.000	0.000	0.000
107	A	141	GLY	0	-0.032	-0.015	35.784	-0.274	-0.274	0.000	0.000	0.000	0.000
108	A	142	GLY	0	-0.014	0.013	36.666	-0.200	-0.200	0.000	0.000	0.000	0.000
109	A	143	SER	0	-0.036	-0.032	35.967	-0.160	-0.160	0.000	0.000	0.000	0.000
110	A	144	ILE	0	0.028	0.025	32.654	0.258	0.258	0.000	0.000	0.000	0.000
111	A	145	SER	0	-0.040	-0.027	32.326	-0.300	-0.300	0.000	0.000	0.000	0.000
112	A	146	VAL	0	0.042	0.035	31.388	0.373	0.373	0.000	0.000	0.000	0.000
113	A	147	PHE	0	-0.004	-0.012	29.233	-0.242	-0.242	0.000	0.000	0.000	0.000
114	A	148	PRO	0	0.075	0.059	29.764	0.362	0.362	0.000	0.000	0.000	0.000
115	A	149	ILE	0	-0.071	-0.041	24.841	0.081	0.081	0.000	0.000	0.000	0.000
116	A	150	ASP	-1	-0.827	-0.903	28.768	9.079	9.079	0.000	0.000	0.000	0.000
117	A	151	LYS	1	0.742	0.823	27.844	-8.750	-8.750	0.000	0.000	0.000	0.000
118	A	152	ASP	-1	-0.892	-0.927	26.283	10.910	10.910	0.000	0.000	0.000	0.000
119	A	153	GLY	0	0.013	0.017	23.896	0.443	0.443	0.000	0.000	0.000	0.000
120	A	154	SER	0	-0.058	-0.044	24.876	0.208	0.208	0.000	0.000	0.000	0.000
121	A	155	LEU	0	-0.007	-0.009	26.176	-0.061	-0.061	0.000	0.000	0.000	0.000
122	A	156	LEU	0	0.027	0.038	29.082	-0.248	-0.248	0.000	0.000	0.000	0.000
123	A	157	PRO	0	0.000	-0.024	32.375	0.154	0.154	0.000	0.000	0.000	0.000
124	A	158	ALA	0	-0.019	-0.006	34.061	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	159	SER	0	0.026	0.011	34.816	-0.211	-0.211	0.000	0.000	0.000	0.000
126	A	160	GLU	-1	-0.831	-0.903	35.903	8.084	8.084	0.000	0.000	0.000	0.000
127	A	161	VAL	0	-0.033	-0.020	35.944	0.261	0.261	0.000	0.000	0.000	0.000
128	A	162	VAL	0	0.008	0.016	37.219	-0.257	-0.257	0.000	0.000	0.000	0.000
129	A	163	LYS	1	0.949	0.964	38.147	-7.230	-7.230	0.000	0.000	0.000	0.000
130	A	164	PHE	0	0.040	0.026	36.528	-0.145	-0.145	0.000	0.000	0.000	0.000
131	A	165	LYS	1	0.915	0.941	41.541	-6.538	-6.538	0.000	0.000	0.000	0.000
132	A	166	GLY	0	0.034	0.013	44.252	0.011	0.011	0.000	0.000	0.000	0.000
133	A	167	SER	0	-0.025	-0.008	44.038	0.045	0.045	0.000	0.000	0.000	0.000
134	A	168	GLY	0	0.097	0.045	43.279	0.009	0.009	0.000	0.000	0.000	0.000
135	A	169	ALA	0	0.002	0.015	43.902	-0.187	-0.187	0.000	0.000	0.000	0.000
136	A	170	ASP	-1	-0.815	-0.895	41.626	7.335	7.335	0.000	0.000	0.000	0.000
137	A	171	LYS	1	0.786	0.855	43.782	-6.684	-6.684	0.000	0.000	0.000	0.000
138	A	172	GLU	-1	-0.938	-0.958	40.224	7.692	7.692	0.000	0.000	0.000	0.000
139	A	173	ARG	1	0.830	0.901	34.036	-8.603	-8.603	0.000	0.000	0.000	0.000
140	A	174	GLN	0	-0.057	-0.032	39.310	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	175	GLU	-1	-0.760	-0.862	41.349	7.424	7.424	0.000	0.000	0.000	0.000
142	A	176	LYS	1	0.829	0.921	39.895	-7.855	-7.855	0.000	0.000	0.000	0.000
143	A	177	PRO	0	-0.043	-0.006	39.578	0.135	0.135	0.000	0.000	0.000	0.000
144	A	178	HIS	1	0.749	0.852	35.211	-8.120	-8.120	0.000	0.000	0.000	0.000
145	A	179	LEU	0	-0.066	-0.015	32.964	0.100	0.100	0.000	0.000	0.000	0.000
146	A	180	HIS	0	0.051	0.009	27.990	0.428	0.428	0.000	0.000	0.000	0.000
147	A	181	CYS	0	-0.048	-0.004	27.174	0.621	0.621	0.000	0.000	0.000	0.000
148	A	182	VAL	0	0.023	0.027	26.926	-0.427	-0.427	0.000	0.000	0.000	0.000
149	A	183	ARG	1	0.877	0.939	21.966	-12.020	-12.020	0.000	0.000	0.000	0.000
150	A	184	ILE	0	0.006	0.016	26.383	-0.391	-0.391	0.000	0.000	0.000	0.000
151	A	185	THR	0	-0.028	-0.034	26.523	0.360	0.360	0.000	0.000	0.000	0.000
152	A	186	PRO	0	0.032	0.015	25.644	0.103	0.103	0.000	0.000	0.000	0.000
153	A	187	ASP	-1	-0.794	-0.847	26.664	9.668	9.668	0.000	0.000	0.000	0.000
154	A	188	GLY	0	-0.017	-0.013	28.600	-0.106	-0.106	0.000	0.000	0.000	0.000
155	A	189	LYS	1	0.803	0.888	29.186	-8.662	-8.662	0.000	0.000	0.000	0.000
156	A	190	TYR	0	-0.045	-0.031	31.844	-0.405	-0.405	0.000	0.000	0.000	0.000
157	A	191	LEU	0	-0.013	0.001	29.905	0.395	0.395	0.000	0.000	0.000	0.000
158	A	192	PHE	0	-0.036	-0.012	30.934	-0.324	-0.324	0.000	0.000	0.000	0.000
159	A	193	ALA	0	0.005	-0.017	30.868	0.346	0.346	0.000	0.000	0.000	0.000
160	A	194	ASP	-1	-0.806	-0.893	29.968	9.658	9.658	0.000	0.000	0.000	0.000
161	A	195	ASP	-1	-0.715	-0.861	32.992	8.119	8.119	0.000	0.000	0.000	0.000
162	A	196	LEU	0	0.009	0.012	32.939	-0.182	-0.182	0.000	0.000	0.000	0.000
163	A	197	GLY	0	0.005	-0.008	35.822	-0.167	-0.167	0.000	0.000	0.000	0.000
164	A	198	THR	0	-0.055	-0.047	39.143	-0.220	-0.220	0.000	0.000	0.000	0.000
165	A	199	ASP	-1	-0.767	-0.869	38.601	7.646	7.646	0.000	0.000	0.000	0.000
166	A	200	GLN	0	-0.021	-0.025	38.398	-0.264	-0.264	0.000	0.000	0.000	0.000
167	A	201	ILE	0	0.027	0.033	33.520	0.183	0.183	0.000	0.000	0.000	0.000
168	A	202	HIS	0	-0.049	-0.052	36.182	-0.255	-0.255	0.000	0.000	0.000	0.000
169	A	203	LYS	1	0.829	0.913	35.593	-7.535	-7.535	0.000	0.000	0.000	0.000
170	A	204	PHE	0	-0.016	-0.007	35.130	-0.251	-0.251	0.000	0.000	0.000	0.000
171	A	205	ILE	0	-0.021	-0.030	35.667	0.135	0.135	0.000	0.000	0.000	0.000
172	A	206	VAL	0	-0.018	-0.013	30.813	-0.046	-0.046	0.000	0.000	0.000	0.000
173	A	207	ASN	0	-0.054	-0.023	34.273	0.050	0.050	0.000	0.000	0.000	0.000
174	A	208	PRO	0	-0.016	-0.022	31.704	0.144	0.144	0.000	0.000	0.000	0.000
175	A	209	ASN	0	-0.038	-0.023	32.096	0.299	0.299	0.000	0.000	0.000	0.000
176	A	210	ALA	0	0.002	0.033	34.298	-0.114	-0.114	0.000	0.000	0.000	0.000
177	A	211	LYS	1	0.877	0.927	27.109	-10.066	-10.066	0.000	0.000	0.000	0.000
178	A	212	ALA	0	0.051	0.017	32.521	-0.199	-0.199	0.000	0.000	0.000	0.000
179	A	213	ASP	-1	-0.880	-0.907	33.566	8.675	8.675	0.000	0.000	0.000	0.000
180	A	214	ASN	0	-0.044	-0.019	36.375	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	215	GLU	-1	-0.907	-0.952	38.659	7.253	7.253	0.000	0.000	0.000	0.000
182	A	216	ASP	-1	-0.917	-0.946	38.185	7.594	7.594	0.000	0.000	0.000	0.000
183	A	217	VAL	0	-0.035	-0.013	38.003	0.165	0.165	0.000	0.000	0.000	0.000
184	A	218	PHE	0	0.002	-0.029	29.586	0.138	0.138	0.000	0.000	0.000	0.000
185	A	219	LEU	0	-0.038	-0.009	32.354	0.127	0.127	0.000	0.000	0.000	0.000
186	A	220	LYS	1	0.953	0.977	36.426	-7.525	-7.525	0.000	0.000	0.000	0.000
187	A	221	GLU	-1	-0.922	-0.950	39.179	7.174	7.174	0.000	0.000	0.000	0.000
188	A	222	GLY	0	-0.013	-0.009	40.010	-0.109	-0.109	0.000	0.000	0.000	0.000
189	A	223	SER	0	-0.048	-0.001	40.928	-0.168	-0.168	0.000	0.000	0.000	0.000
190	A	224	PRO	0	0.040	0.009	41.622	0.041	0.041	0.000	0.000	0.000	0.000
191	A	225	ALA	0	0.073	0.029	41.499	0.154	0.154	0.000	0.000	0.000	0.000
192	A	226	SER	0	-0.044	-0.010	39.574	0.169	0.169	0.000	0.000	0.000	0.000
193	A	227	TYR	0	-0.004	-0.016	37.257	-0.147	-0.147	0.000	0.000	0.000	0.000
194	A	228	LYS	1	0.840	0.922	39.224	-7.067	-7.067	0.000	0.000	0.000	0.000
195	A	229	VAL	0	0.019	0.016	36.692	0.048	0.048	0.000	0.000	0.000	0.000
196	A	230	GLU	-1	-0.893	-0.939	40.119	6.947	6.947	0.000	0.000	0.000	0.000
197	A	231	ALA	0	-0.008	0.003	41.039	0.156	0.156	0.000	0.000	0.000	0.000
198	A	232	GLY	0	-0.021	-0.025	41.602	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	233	SER	0	-0.076	-0.042	36.994	0.187	0.187	0.000	0.000	0.000	0.000
200	A	234	GLY	0	0.006	0.003	36.259	0.196	0.196	0.000	0.000	0.000	0.000
201	A	235	PRO	0	-0.046	-0.013	33.519	0.283	0.283	0.000	0.000	0.000	0.000
202	A	236	ARG	1	0.800	0.886	25.058	-11.290	-11.290	0.000	0.000	0.000	0.000
203	A	237	HIS	0	-0.004	-0.027	22.942	-0.137	-0.137	0.000	0.000	0.000	0.000
204	A	238	LEU	0	0.037	0.023	27.016	-0.108	-0.108	0.000	0.000	0.000	0.000
205	A	239	THR	0	-0.046	-0.027	21.964	0.381	0.381	0.000	0.000	0.000	0.000
206	A	240	PHE	0	0.037	0.003	23.863	-0.559	-0.559	0.000	0.000	0.000	0.000
207	A	241	ALA	0	0.022	0.020	23.231	0.562	0.562	0.000	0.000	0.000	0.000
208	A	242	PRO	0	0.038	0.011	20.191	-0.270	-0.270	0.000	0.000	0.000	0.000
209	A	243	ASN	0	0.000	0.001	22.412	-0.124	-0.124	0.000	0.000	0.000	0.000
210	A	244	GLY	0	-0.006	-0.003	25.543	-0.329	-0.329	0.000	0.000	0.000	0.000
211	A	245	SER	0	-0.032	-0.017	27.065	-0.391	-0.391	0.000	0.000	0.000	0.000
212	A	246	TYR	0	-0.024	-0.015	28.775	-0.231	-0.231	0.000	0.000	0.000	0.000
213	A	247	ALA	0	-0.032	-0.005	28.060	0.437	0.437	0.000	0.000	0.000	0.000
214	A	248	TYR	0	-0.046	-0.056	27.058	-0.200	-0.200	0.000	0.000	0.000	0.000
215	A	249	LEU	0	0.016	0.016	28.094	0.325	0.325	0.000	0.000	0.000	0.000
216	A	250	ILE	0	-0.013	0.008	26.696	-0.149	-0.149	0.000	0.000	0.000	0.000
217	A	251	ASN	0	-0.021	-0.025	29.849	0.017	0.017	0.000	0.000	0.000	0.000
218	A	252	GLU	-1	-0.799	-0.888	30.879	9.754	9.754	0.000	0.000	0.000	0.000
219	A	253	LEU	0	-0.033	-0.021	32.527	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	254	SER	0	0.042	0.012	36.194	0.019	0.019	0.000	0.000	0.000	0.000
221	A	255	GLY	0	0.032	0.029	33.132	-0.076	-0.076	0.000	0.000	0.000	0.000
222	A	256	THR	0	-0.040	-0.031	33.447	0.160	0.160	0.000	0.000	0.000	0.000
223	A	257	VAL	0	0.017	-0.005	29.367	0.203	0.203	0.000	0.000	0.000	0.000
224	A	258	ILE	0	-0.018	-0.002	32.211	-0.205	-0.205	0.000	0.000	0.000	0.000
225	A	259	ALA	0	-0.001	-0.003	31.920	0.319	0.319	0.000	0.000	0.000	0.000
226	A	260	PHE	0	0.008	-0.021	32.234	-0.382	-0.382	0.000	0.000	0.000	0.000
227	A	261	GLU	-1	-0.843	-0.905	32.494	8.672	8.672	0.000	0.000	0.000	0.000
228	A	262	TYR	0	-0.075	-0.096	30.814	-0.180	-0.180	0.000	0.000	0.000	0.000
229	A	263	ASN	0	0.010	-0.006	33.295	0.177	0.177	0.000	0.000	0.000	0.000
230	A	264	ASP	-1	-0.843	-0.879	34.450	8.048	8.048	0.000	0.000	0.000	0.000
231	A	265	GLY	0	0.057	0.016	34.565	-0.202	-0.202	0.000	0.000	0.000	0.000
232	A	266	GLU	-1	-0.870	-0.920	36.036	7.547	7.547	0.000	0.000	0.000	0.000
233	A	267	LEU	0	-0.006	0.006	32.495	0.215	0.215	0.000	0.000	0.000	0.000
234	A	268	LYS	1	0.907	0.962	36.480	-7.714	-7.714	0.000	0.000	0.000	0.000
235	A	269	GLU	-1	-0.902	-0.952	37.147	8.142	8.142	0.000	0.000	0.000	0.000
236	A	270	ILE	0	-0.012	-0.011	33.708	-0.225	-0.225	0.000	0.000	0.000	0.000
237	A	271	GLN	0	-0.012	-0.001	34.337	0.069	0.069	0.000	0.000	0.000	0.000
238	A	272	THR	0	0.041	0.035	35.806	0.260	0.260	0.000	0.000	0.000	0.000
239	A	273	ILE	0	-0.051	-0.021	32.830	-0.189	-0.189	0.000	0.000	0.000	0.000
240	A	274	ALA	0	0.022	0.016	34.356	0.156	0.156	0.000	0.000	0.000	0.000
241	A	275	ALA	0	0.020	0.016	29.742	0.156	0.156	0.000	0.000	0.000	0.000
242	A	276	ASP	-1	-0.787	-0.890	31.576	9.345	9.345	0.000	0.000	0.000	0.000
243	A	277	THR	0	-0.036	-0.028	33.266	-0.144	-0.144	0.000	0.000	0.000	0.000
244	A	278	VAL	0	-0.044	-0.024	34.786	-0.282	-0.282	0.000	0.000	0.000	0.000
245	A	279	GLY	0	0.034	0.030	37.302	-0.185	-0.185	0.000	0.000	0.000	0.000
246	A	280	ALA	0	-0.076	-0.053	33.775	-0.189	-0.189	0.000	0.000	0.000	0.000
247	A	281	LYS	1	0.858	0.939	35.555	-7.867	-7.867	0.000	0.000	0.000	0.000
248	A	282	GLY	0	0.079	0.031	32.037	-0.047	-0.047	0.000	0.000	0.000	0.000
249	A	283	SER	0	-0.036	-0.007	29.373	0.277	0.277	0.000	0.000	0.000	0.000
250	A	284	GLY	0	-0.012	-0.008	26.016	-0.162	-0.162	0.000	0.000	0.000	0.000
251	A	285	ASP	-1	-0.742	-0.835	20.477	14.040	14.040	0.000	0.000	0.000	0.000
252	A	286	ILE	0	-0.036	-0.031	23.020	-0.279	-0.279	0.000	0.000	0.000	0.000
253	A	287	HIS	0	-0.055	-0.022	18.794	0.509	0.509	0.000	0.000	0.000	0.000
254	A	288	ILE	0	0.011	0.009	20.422	-0.341	-0.341	0.000	0.000	0.000	0.000
255	A	289	SER	0	-0.046	-0.042	17.579	0.493	0.493	0.000	0.000	0.000	0.000
256	A	290	PRO	0	0.052	0.018	13.792	-0.867	-0.867	0.000	0.000	0.000	0.000
257	A	291	ASP	-1	-0.835	-0.883	16.892	14.644	14.644	0.000	0.000	0.000	0.000
258	A	292	GLY	0	-0.026	-0.021	19.445	-0.690	-0.690	0.000	0.000	0.000	0.000
259	A	293	LYS	1	0.887	0.939	21.511	-14.479	-14.479	0.000	0.000	0.000	0.000
260	A	294	PHE	0	0.001	0.002	21.568	-0.429	-0.429	0.000	0.000	0.000	0.000
261	A	295	LEU	0	-0.007	0.015	22.192	0.462	0.462	0.000	0.000	0.000	0.000
262	A	296	TYR	0	-0.027	-0.037	20.125	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	297	ALA	0	0.053	0.020	23.438	0.054	0.054	0.000	0.000	0.000	0.000
264	A	298	SER	0	-0.041	-0.008	23.138	-0.145	-0.145	0.000	0.000	0.000	0.000
265	A	299	ASN	0	0.015	-0.006	25.253	-0.447	-0.447	0.000	0.000	0.000	0.000
266	A	300	ARG	1	0.826	0.884	26.298	-10.431	-10.431	0.000	0.000	0.000	0.000
267	A	301	LEU	0	-0.021	0.004	29.126	-0.323	-0.323	0.000	0.000	0.000	0.000
268	A	302	LYS	1	0.871	0.918	32.230	-8.601	-8.601	0.000	0.000	0.000	0.000
269	A	303	ALA	0	-0.013	-0.001	31.630	0.071	0.071	0.000	0.000	0.000	0.000
270	A	304	ASP	-1	-0.802	-0.898	26.745	11.050	11.050	0.000	0.000	0.000	0.000
271	A	305	GLY	0	0.072	0.036	24.912	0.164	0.164	0.000	0.000	0.000	0.000
272	A	306	LEU	0	-0.021	-0.005	20.454	-0.091	-0.091	0.000	0.000	0.000	0.000
273	A	307	ALA	0	-0.041	-0.016	24.916	-0.201	-0.201	0.000	0.000	0.000	0.000
274	A	308	ILE	0	-0.005	-0.007	23.389	0.307	0.307	0.000	0.000	0.000	0.000
275	A	309	PHE	0	0.014	-0.014	26.021	-0.577	-0.577	0.000	0.000	0.000	0.000
276	A	310	SER	0	-0.003	0.008	26.003	0.370	0.370	0.000	0.000	0.000	0.000
277	A	311	ILE	0	-0.009	-0.015	24.565	-0.386	-0.386	0.000	0.000	0.000	0.000
278	A	312	HIS	0	-0.017	0.005	28.196	0.195	0.195	0.000	0.000	0.000	0.000
279	A	313	PRO	0	-0.016	-0.015	28.968	0.085	0.085	0.000	0.000	0.000	0.000
280	A	314	GLU	-1	-0.937	-0.974	30.118	9.268	9.268	0.000	0.000	0.000	0.000
281	A	315	ASN	0	0.021	-0.008	33.384	0.085	0.085	0.000	0.000	0.000	0.000
282	A	316	GLY	0	0.053	0.051	30.410	-0.073	-0.073	0.000	0.000	0.000	0.000
283	A	317	MET	0	-0.037	0.004	31.063	0.098	0.098	0.000	0.000	0.000	0.000
284	A	318	LEU	0	-0.010	-0.005	28.473	0.277	0.277	0.000	0.000	0.000	0.000
285	A	319	THR	0	-0.014	-0.007	30.800	-0.482	-0.482	0.000	0.000	0.000	0.000
286	A	320	LYS	1	0.841	0.936	30.475	-9.523	-9.523	0.000	0.000	0.000	0.000
287	A	321	VAL	0	0.005	-0.008	27.062	-0.265	-0.265	0.000	0.000	0.000	0.000
288	A	322	GLY	0	0.006	0.007	27.903	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	323	TYR	0	-0.087	-0.043	27.737	-0.087	-0.087	0.000	0.000	0.000	0.000
290	A	324	GLN	0	-0.018	0.007	22.291	-0.065	-0.065	0.000	0.000	0.000	0.000
291	A	325	LEU	0	-0.012	-0.004	25.388	0.012	0.012	0.000	0.000	0.000	0.000
292	A	326	THR	0	-0.016	-0.009	21.764	0.448	0.448	0.000	0.000	0.000	0.000
293	A	327	GLY	0	0.003	0.004	22.266	-0.470	-0.470	0.000	0.000	0.000	0.000
294	A	328	ILE	0	0.001	-0.026	23.611	-0.193	-0.193	0.000	0.000	0.000	0.000
295	A	329	HIS	0	-0.011	-0.006	24.789	0.387	0.387	0.000	0.000	0.000	0.000
296	A	330	PRO	0	0.027	0.036	22.229	0.337	0.337	0.000	0.000	0.000	0.000
297	A	331	ARG	1	0.857	0.936	23.093	-11.873	-11.873	0.000	0.000	0.000	0.000
298	A	332	ASN	0	-0.023	-0.029	17.465	0.422	0.422	0.000	0.000	0.000	0.000
299	A	333	PHE	0	-0.041	-0.011	16.878	0.213	0.213	0.000	0.000	0.000	0.000
300	A	334	ILE	0	-0.007	0.011	12.319	-0.309	-0.309	0.000	0.000	0.000	0.000
301	A	335	ILE	0	0.004	0.002	13.706	0.357	0.357	0.000	0.000	0.000	0.000
302	A	336	THR	0	-0.052	-0.025	8.352	-0.593	-0.593	0.000	0.000	0.000	0.000
303	A	337	PRO	0	0.026	0.012	7.902	-1.775	-1.775	0.000	0.000	0.000	0.000
304	A	338	ASN	0	-0.008	-0.001	8.397	-3.541	-3.541	0.000	0.000	0.000	0.000
305	A	339	GLY	0	-0.020	-0.010	10.606	-1.338	-1.338	0.000	0.000	0.000	0.000
306	A	340	LYS	1	0.819	0.917	10.094	-30.701	-30.701	0.000	0.000	0.000	0.000
307	A	341	TYR	0	-0.043	-0.048	9.152	0.307	0.307	0.000	0.000	0.000	0.000
308	A	342	LEU	0	-0.018	-0.004	12.376	-0.221	-0.221	0.000	0.000	0.000	0.000
309	A	343	LEU	0	-0.037	-0.012	9.356	-0.218	-0.218	0.000	0.000	0.000	0.000
310	A	344	VAL	0	0.032	-0.005	14.002	-0.920	-0.920	0.000	0.000	0.000	0.000
311	A	345	ALA	0	0.002	0.008	16.963	0.330	0.330	0.000	0.000	0.000	0.000
312	A	346	CYS	0	-0.079	-0.017	18.078	-0.969	-0.969	0.000	0.000	0.000	0.000
313	A	347	ARG	1	0.868	0.909	21.226	-11.407	-11.407	0.000	0.000	0.000	0.000
314	A	348	ASP	-1	-0.765	-0.886	23.138	10.863	10.863	0.000	0.000	0.000	0.000
315	A	349	SER	0	-0.074	-0.022	22.801	-0.260	-0.260	0.000	0.000	0.000	0.000
316	A	350	ASN	0	-0.010	0.006	21.506	0.281	0.281	0.000	0.000	0.000	0.000
317	A	351	VAL	0	0.009	0.000	18.010	0.533	0.533	0.000	0.000	0.000	0.000
318	A	352	ILE	0	-0.007	0.007	12.995	-0.458	-0.458	0.000	0.000	0.000	0.000
319	A	353	GLN	0	0.050	0.038	14.808	0.664	0.664	0.000	0.000	0.000	0.000
320	A	354	VAL	0	0.009	-0.001	11.264	0.569	0.569	0.000	0.000	0.000	0.000
321	A	355	TYR	0	-0.019	-0.028	14.224	-0.877	-0.877	0.000	0.000	0.000	0.000
322	A	356	GLU	-1	-0.839	-0.914	13.858	24.671	24.671	0.000	0.000	0.000	0.000
323	A	357	ARG	1	0.838	0.896	15.283	-18.890	-18.890	0.000	0.000	0.000	0.000
324	A	358	ASP	-1	-0.828	-0.878	17.090	14.974	14.974	0.000	0.000	0.000	0.000
325	A	359	THR	0	-0.025	-0.031	17.868	-0.228	-0.228	0.000	0.000	0.000	0.000
326	A	360	ASP	-1	-0.924	-0.964	19.430	13.300	13.300	0.000	0.000	0.000	0.000
327	A	361	THR	0	-0.076	-0.066	23.151	-0.580	-0.580	0.000	0.000	0.000	0.000
328	A	362	GLY	0	-0.020	0.013	21.309	-0.424	-0.424	0.000	0.000	0.000	0.000
329	A	363	LEU	0	-0.016	-0.006	21.653	0.312	0.312	0.000	0.000	0.000	0.000
330	A	364	LEU	0	-0.003	-0.001	18.404	0.724	0.724	0.000	0.000	0.000	0.000
331	A	365	THR	0	-0.002	-0.001	19.101	-0.994	-0.994	0.000	0.000	0.000	0.000
332	A	366	ASP	-1	-0.864	-0.920	17.963	18.276	18.276	0.000	0.000	0.000	0.000
333	A	367	ILE	0	-0.040	-0.020	11.661	-0.414	-0.414	0.000	0.000	0.000	0.000
334	A	368	ARG	1	0.879	0.939	15.634	-14.368	-14.368	0.000	0.000	0.000	0.000
335	A	369	LYS	1	0.825	0.902	9.349	-31.593	-31.593	0.000	0.000	0.000	0.000
336	A	370	ASP	-1	-0.849	-0.928	12.901	18.823	18.823	0.000	0.000	0.000	0.000
337	A	371	ILE	0	-0.042	-0.013	10.110	0.527	0.527	0.000	0.000	0.000	0.000
338	A	372	LYS	1	0.915	0.950	14.025	-18.730	-18.730	0.000	0.000	0.000	0.000
339	A	373	VAL	0	0.030	0.009	15.886	0.566	0.566	0.000	0.000	0.000	0.000
340	A	374	ASP	-1	-0.744	-0.852	18.264	11.892	11.892	0.000	0.000	0.000	0.000
341	A	375	LYS	1	0.823	0.910	21.416	-11.692	-11.692	0.000	0.000	0.000	0.000
342	A	376	PRO	0	0.010	0.035	17.347	-0.088	-0.088	0.000	0.000	0.000	0.000
343	A	377	VAL	0	-0.046	-0.044	19.157	-0.398	-0.398	0.000	0.000	0.000	0.000
344	A	378	CYS	0	-0.060	-0.010	17.901	-0.214	-0.214	0.000	0.000	0.000	0.000
345	A	379	ILE	0	0.019	0.027	11.775	0.746	0.746	0.000	0.000	0.000	0.000
346	A	380	LYS	1	0.884	0.946	12.657	-16.927	-16.927	0.000	0.000	0.000	0.000
347	A	381	PHE	0	0.060	0.015	7.331	1.617	1.617	0.000	0.000	0.000	0.000
348	A	382	VAL	0	-0.020	-0.003	8.791	-1.939	-1.939	0.000	0.000	0.000	0.000
349	A	383	PRO	0	0.008	0.013	9.212	1.930	1.930	0.000	0.000	0.000	0.000

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