FMO DATABASE

FMODB ID: 52L2Z

Calculation Name: 4HUQ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HUQ

Chain ID: B

ChEMBL ID:

UniProt ID: Q03PY5

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

Apendix: None

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	275
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3494169.091735
FMO2-HF: Nuclear repulsion	3388813.787903
FMO2-HF: Total energy	-105355.303833
FMO2-MP2: Total energy	-105663.634733

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(B:3:GLU)

Summations of interaction energy for fragment #1(B:3:GLU)

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.
108.766	112.898	28.038	-13.97	-18.202	0.116

Interaction energy analysis for fragmet #1(B:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.829 / q_NPA : -0.896

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	B	5	ILE	0	-0.010	-0.002	3.576	4.712	7.300	-0.013	-1.208	-1.367	0.004
4	B	6	ILE	0	0.001	0.018	5.888	-3.528	-3.528	0.000	0.000	0.000	0.000
5	B	7	SER	0	-0.011	-0.008	9.672	1.085	1.085	0.000	0.000	0.000	0.000
6	B	8	VAL	0	-0.016	-0.019	12.376	-0.826	-0.826	0.000	0.000	0.000	0.000
7	B	9	ASP	-1	-0.897	-0.938	14.441	16.832	16.832	0.000	0.000	0.000	0.000
8	B	10	HIS	0	-0.065	-0.043	16.368	-0.869	-0.869	0.000	0.000	0.000	0.000
9	B	11	LEU	0	-0.042	-0.016	19.890	-0.177	-0.177	0.000	0.000	0.000	0.000
10	B	12	THR	0	0.034	0.017	22.052	-0.039	-0.039	0.000	0.000	0.000	0.000
11	B	13	TYR	0	-0.011	-0.020	25.522	0.011	0.011	0.000	0.000	0.000	0.000
12	B	14	GLN	0	-0.033	-0.009	27.419	-0.473	-0.473	0.000	0.000	0.000	0.000
13	B	15	TYR	0	0.027	0.038	31.120	0.074	0.074	0.000	0.000	0.000	0.000
14	B	16	ASP	-1	-0.939	-0.992	33.414	8.491	8.491	0.000	0.000	0.000	0.000
15	B	17	GLU	-1	-0.983	-0.998	29.926	9.948	9.948	0.000	0.000	0.000	0.000
16	B	18	ASN	0	-0.050	-0.021	28.709	0.584	0.584	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.037	-0.025	28.394	-0.220	-0.220	0.000	0.000	0.000	0.000
18	B	20	ALA	0	-0.003	0.010	23.629	-0.020	-0.020	0.000	0.000	0.000	0.000
19	B	21	PRO	0	0.004	0.009	22.461	-0.222	-0.222	0.000	0.000	0.000	0.000
20	B	22	ALA	0	0.054	0.032	22.617	0.553	0.553	0.000	0.000	0.000	0.000
21	B	23	LEU	0	-0.035	-0.013	17.198	0.272	0.272	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.037	-0.032	20.837	-0.558	-0.558	0.000	0.000	0.000	0.000
23	B	25	ASP	-1	-0.867	-0.948	18.517	15.735	15.735	0.000	0.000	0.000	0.000
24	B	26	VAL	0	-0.008	0.021	14.190	0.766	0.766	0.000	0.000	0.000	0.000
25	B	27	SER	0	-0.006	-0.014	12.686	0.636	0.636	0.000	0.000	0.000	0.000
26	B	28	PHE	0	-0.003	-0.004	8.989	-0.818	-0.818	0.000	0.000	0.000	0.000
27	B	29	THR	0	-0.006	0.003	4.515	-2.204	-2.111	-0.001	-0.015	-0.077	0.000
28	B	30	VAL	0	0.021	0.022	4.196	-5.468	-5.122	-0.001	-0.084	-0.261	0.000
29	B	31	HIS	0	-0.024	-0.024	1.843	-30.735	-31.234	19.069	-9.904	-8.666	0.065
30	B	32	ALA	0	0.000	-0.019	1.925	-25.029	-26.886	7.874	-1.196	-4.821	0.037
31	B	33	GLY	0	-0.004	0.008	3.849	-8.853	-8.381	0.054	-0.235	-0.291	0.002
32	B	34	GLU	-1	-0.851	-0.906	5.847	35.089	35.089	0.000	0.000	0.000	0.000
33	B	35	TRP	0	-0.052	-0.029	7.308	-0.869	-0.869	0.000	0.000	0.000	0.000
34	B	36	LEU	0	0.002	0.001	8.223	-1.058	-1.058	0.000	0.000	0.000	0.000
35	B	37	ALA	0	0.020	0.018	10.581	-0.909	-0.909	0.000	0.000	0.000	0.000
36	B	38	ILE	0	-0.010	-0.009	10.911	0.640	0.640	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.019	0.012	15.081	-0.901	-0.901	0.000	0.000	0.000	0.000
38	B	40	GLY	0	0.089	0.032	18.894	0.425	0.425	0.000	0.000	0.000	0.000
39	B	41	HIS	0	0.024	0.022	21.763	0.043	0.043	0.000	0.000	0.000	0.000
40	B	42	ASN	0	-0.006	-0.010	24.425	0.479	0.479	0.000	0.000	0.000	0.000
41	B	43	GLY	0	0.010	0.011	25.845	-0.215	-0.215	0.000	0.000	0.000	0.000
42	B	44	SER	0	0.010	0.009	22.148	0.293	0.293	0.000	0.000	0.000	0.000
43	B	45	GLY	0	0.040	0.010	20.608	0.010	0.010	0.000	0.000	0.000	0.000
44	B	46	LYS	1	0.828	0.921	17.242	-12.962	-12.962	0.000	0.000	0.000	0.000
45	B	47	SER	0	0.036	0.011	16.536	0.716	0.716	0.000	0.000	0.000	0.000
46	B	48	THR	0	-0.032	-0.033	17.911	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	49	LEU	0	0.022	0.021	13.041	0.384	0.384	0.000	0.000	0.000	0.000
48	B	50	ALA	0	0.021	0.000	12.491	1.053	1.053	0.000	0.000	0.000	0.000
49	B	51	LYS	1	0.815	0.892	13.042	-13.719	-13.719	0.000	0.000	0.000	0.000
50	B	52	SER	0	0.025	0.009	14.228	-0.388	-0.388	0.000	0.000	0.000	0.000
51	B	53	LEU	0	-0.023	-0.006	7.972	0.897	0.897	0.000	0.000	0.000	0.000
52	B	54	ASP	-1	-0.758	-0.863	10.164	17.473	17.473	0.000	0.000	0.000	0.000
53	B	55	GLY	0	-0.023	-0.013	12.846	-0.297	-0.297	0.000	0.000	0.000	0.000
54	B	56	LEU	0	-0.112	-0.059	15.925	-1.176	-1.176	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.010	-0.012	17.718	0.179	0.179	0.000	0.000	0.000	0.000
56	B	58	PRO	0	0.010	0.011	18.712	0.511	0.511	0.000	0.000	0.000	0.000
57	B	59	PHE	0	0.030	0.028	13.913	-0.613	-0.613	0.000	0.000	0.000	0.000
58	B	60	THR	0	-0.035	-0.034	19.763	-0.152	-0.152	0.000	0.000	0.000	0.000
59	B	61	GLN	0	-0.062	-0.030	19.560	-0.608	-0.608	0.000	0.000	0.000	0.000
60	B	62	GLY	0	0.077	0.050	16.068	0.288	0.288	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.063	-0.036	11.522	-0.853	-0.853	0.000	0.000	0.000	0.000
62	B	64	VAL	0	0.054	0.032	9.260	1.065	1.065	0.000	0.000	0.000	0.000
63	B	65	THR	0	-0.064	-0.031	5.986	-0.119	-0.119	0.000	0.000	0.000	0.000
64	B	66	VAL	0	0.075	0.036	4.815	2.834	2.834	0.000	0.000	0.000	0.000
65	B	67	GLY	0	-0.017	-0.007	2.694	-2.724	-1.899	0.260	-0.463	-0.622	0.002
66	B	68	GLY	0	-0.062	-0.028	3.631	-2.820	-2.688	0.005	0.079	-0.215	0.000
67	B	69	ILE	0	-0.031	-0.008	6.359	-2.559	-2.559	0.000	0.000	0.000	0.000
68	B	70	THR	0	0.001	-0.003	8.478	1.657	1.657	0.000	0.000	0.000	0.000
69	B	71	LEU	0	-0.003	0.008	10.767	-1.215	-1.215	0.000	0.000	0.000	0.000
70	B	72	THR	0	0.007	-0.008	12.727	-0.807	-0.807	0.000	0.000	0.000	0.000
71	B	73	PRO	0	0.043	0.006	16.301	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	74	GLU	-1	-0.968	-0.984	18.646	12.371	12.371	0.000	0.000	0.000	0.000
73	B	75	THR	0	-0.012	-0.004	14.015	0.289	0.289	0.000	0.000	0.000	0.000
74	B	76	VAL	0	-0.005	-0.001	13.756	0.839	0.839	0.000	0.000	0.000	0.000
75	B	77	TRP	0	0.020	0.009	13.550	0.612	0.612	0.000	0.000	0.000	0.000
76	B	78	GLN	0	0.046	0.020	12.037	0.200	0.200	0.000	0.000	0.000	0.000
77	B	79	VAL	0	-0.005	0.014	8.547	1.456	1.456	0.000	0.000	0.000	0.000
78	B	80	ARG	1	0.831	0.893	9.218	-14.447	-14.447	0.000	0.000	0.000	0.000
79	B	81	GLU	-1	-0.921	-0.940	11.498	16.798	16.798	0.000	0.000	0.000	0.000
80	B	82	GLN	0	-0.041	-0.017	5.507	3.051	3.051	0.000	0.000	0.000	0.000
81	B	83	ILE	0	0.017	-0.003	6.688	2.241	2.241	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.020	0.025	8.841	-1.512	-1.512	0.000	0.000	0.000	0.000
83	B	85	MET	0	-0.037	-0.023	10.947	0.932	0.932	0.000	0.000	0.000	0.000
84	B	86	ILE	0	0.000	0.012	13.462	-0.809	-0.809	0.000	0.000	0.000	0.000
85	B	87	PHE	0	0.008	-0.004	16.341	0.466	0.466	0.000	0.000	0.000	0.000
86	B	88	GLN	0	-0.037	-0.010	18.923	-0.588	-0.588	0.000	0.000	0.000	0.000
87	B	89	ASN	0	0.028	-0.002	21.826	-0.267	-0.267	0.000	0.000	0.000	0.000
88	B	90	PRO	0	0.010	0.011	23.767	0.027	0.027	0.000	0.000	0.000	0.000
89	B	91	ASP	-1	-0.860	-0.920	24.837	9.130	9.130	0.000	0.000	0.000	0.000
90	B	92	ASN	0	-0.057	-0.032	25.882	-0.342	-0.342	0.000	0.000	0.000	0.000
91	B	93	GLN	0	-0.031	-0.050	20.245	0.506	0.506	0.000	0.000	0.000	0.000
92	B	94	PHE	0	0.029	0.028	22.931	0.220	0.220	0.000	0.000	0.000	0.000
93	B	95	VAL	0	-0.048	-0.024	24.516	0.009	0.009	0.000	0.000	0.000	0.000
94	B	96	GLY	0	0.064	0.037	27.301	0.090	0.090	0.000	0.000	0.000	0.000
95	B	97	ALA	0	-0.078	-0.038	29.378	-0.137	-0.137	0.000	0.000	0.000	0.000
96	B	98	THR	0	-0.075	-0.060	31.480	-0.111	-0.111	0.000	0.000	0.000	0.000
97	B	99	VAL	0	0.005	-0.004	26.708	0.251	0.251	0.000	0.000	0.000	0.000
98	B	100	GLU	-1	-0.921	-0.959	26.941	9.342	9.342	0.000	0.000	0.000	0.000
99	B	101	ASP	-1	-0.813	-0.902	27.191	9.170	9.170	0.000	0.000	0.000	0.000
100	B	102	ASP	-1	-0.903	-0.952	23.214	11.627	11.627	0.000	0.000	0.000	0.000
101	B	103	VAL	0	-0.023	-0.025	21.737	0.404	0.404	0.000	0.000	0.000	0.000
102	B	104	ALA	0	0.001	-0.002	22.344	0.397	0.397	0.000	0.000	0.000	0.000
103	B	105	PHE	0	0.033	0.034	22.279	0.207	0.207	0.000	0.000	0.000	0.000
104	B	106	GLY	0	0.028	0.008	19.480	0.131	0.131	0.000	0.000	0.000	0.000
105	B	107	LEU	0	-0.074	-0.039	19.393	0.460	0.460	0.000	0.000	0.000	0.000
106	B	108	GLU	-1	-0.889	-0.956	21.521	9.950	9.950	0.000	0.000	0.000	0.000
107	B	109	ASN	0	-0.097	-0.050	20.152	0.229	0.229	0.000	0.000	0.000	0.000
108	B	110	ARG	1	0.842	0.913	15.252	-15.522	-15.522	0.000	0.000	0.000	0.000
109	B	111	GLN	0	-0.037	-0.021	20.690	-0.096	-0.096	0.000	0.000	0.000	0.000
110	B	112	ILE	0	-0.020	0.008	20.068	-0.210	-0.210	0.000	0.000	0.000	0.000
111	B	113	SER	0	-0.018	-0.024	23.810	-0.301	-0.301	0.000	0.000	0.000	0.000
112	B	114	ARG	0	0.035	0.002	27.430	0.211	0.211	0.000	0.000	0.000	0.000
113	B	115	ASP	-1	-0.920	-0.957	29.078	9.064	9.064	0.000	0.000	0.000	0.000
114	B	116	GLU	-1	-0.943	-0.974	23.673	11.483	11.483	0.000	0.000	0.000	0.000
115	B	117	MET	0	-0.026	-0.003	24.916	0.204	0.204	0.000	0.000	0.000	0.000
116	B	118	VAL	0	0.022	0.021	25.771	0.176	0.176	0.000	0.000	0.000	0.000
117	B	119	PRO	0	-0.006	-0.001	25.891	0.084	0.084	0.000	0.000	0.000	0.000
118	B	120	ARG	1	0.874	0.939	18.167	-13.144	-13.144	0.000	0.000	0.000	0.000
119	B	121	VAL	0	0.077	0.040	22.518	0.387	0.387	0.000	0.000	0.000	0.000
120	B	122	GLN	0	-0.024	-0.014	24.574	0.157	0.157	0.000	0.000	0.000	0.000
121	B	123	ALA	0	0.003	-0.011	22.656	0.029	0.029	0.000	0.000	0.000	0.000
122	B	124	ALA	0	0.009	0.019	20.352	0.397	0.397	0.000	0.000	0.000	0.000
123	B	125	LEU	0	0.030	-0.005	21.363	0.132	0.132	0.000	0.000	0.000	0.000
124	B	126	ALA	0	-0.064	-0.031	24.268	-0.199	-0.199	0.000	0.000	0.000	0.000
125	B	127	GLN	0	-0.022	-0.009	17.882	0.496	0.496	0.000	0.000	0.000	0.000
126	B	128	VAL	0	0.012	0.024	19.601	0.113	0.113	0.000	0.000	0.000	0.000
127	B	129	GLY	0	0.013	0.014	22.103	-0.342	-0.342	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.054	-0.033	24.866	-0.379	-0.379	0.000	0.000	0.000	0.000
129	B	131	THR	0	0.048	0.028	27.280	-0.244	-0.244	0.000	0.000	0.000	0.000
130	B	132	SER	0	-0.038	-0.024	29.175	-0.156	-0.156	0.000	0.000	0.000	0.000
131	B	133	PHE	0	-0.041	-0.035	29.569	-0.311	-0.311	0.000	0.000	0.000	0.000
132	B	134	ALA	0	0.037	0.029	29.585	-0.049	-0.049	0.000	0.000	0.000	0.000
133	B	135	GLN	0	-0.003	-0.006	30.590	-0.094	-0.094	0.000	0.000	0.000	0.000
134	B	136	ARG	1	0.806	0.925	32.672	-8.441	-8.441	0.000	0.000	0.000	0.000
135	B	137	GLU	-1	-0.821	-0.903	32.118	8.113	8.113	0.000	0.000	0.000	0.000
136	B	138	PRO	0	0.044	0.027	29.334	-0.023	-0.023	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.050	-0.034	31.035	0.146	0.146	0.000	0.000	0.000	0.000
138	B	140	SER	0	-0.056	-0.022	33.467	-0.166	-0.166	0.000	0.000	0.000	0.000
139	B	141	LEU	0	-0.014	-0.008	28.528	-0.138	-0.138	0.000	0.000	0.000	0.000
140	B	142	SER	0	0.015	-0.010	29.615	0.173	0.173	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.072	0.043	28.027	-0.156	-0.156	0.000	0.000	0.000	0.000
142	B	144	GLY	0	0.035	0.011	24.970	0.351	0.351	0.000	0.000	0.000	0.000
143	B	145	GLN	0	0.006	-0.009	24.551	0.183	0.183	0.000	0.000	0.000	0.000
144	B	146	LYS	1	0.821	0.920	25.502	-9.091	-9.091	0.000	0.000	0.000	0.000
145	B	147	GLN	0	0.027	-0.009	20.171	0.176	0.176	0.000	0.000	0.000	0.000
146	B	148	ARG	1	0.809	0.893	20.502	-10.660	-10.660	0.000	0.000	0.000	0.000
147	B	149	VAL	0	-0.037	-0.004	21.239	0.321	0.321	0.000	0.000	0.000	0.000
148	B	150	ALA	0	0.124	0.067	20.121	0.242	0.242	0.000	0.000	0.000	0.000
149	B	151	LEU	0	-0.040	-0.025	14.682	0.562	0.562	0.000	0.000	0.000	0.000
150	B	152	ALA	0	0.002	-0.004	17.319	0.574	0.574	0.000	0.000	0.000	0.000
151	B	153	GLY	0	0.062	0.034	19.241	0.170	0.170	0.000	0.000	0.000	0.000
152	B	154	ILE	0	-0.040	-0.020	12.478	0.376	0.376	0.000	0.000	0.000	0.000
153	B	155	VAL	0	-0.032	-0.022	14.768	0.710	0.710	0.000	0.000	0.000	0.000
154	B	156	ALA	0	0.004	0.014	16.124	0.228	0.228	0.000	0.000	0.000	0.000
155	B	157	ILE	0	-0.043	-0.016	14.085	-0.184	-0.184	0.000	0.000	0.000	0.000
156	B	158	ALA	0	-0.017	-0.001	13.262	0.367	0.367	0.000	0.000	0.000	0.000
157	B	159	PRO	0	-0.011	0.017	8.890	0.779	0.779	0.000	0.000	0.000	0.000
158	B	160	LYS	1	0.864	0.913	4.497	-31.665	-31.530	-0.001	-0.007	-0.128	0.000
159	B	161	ILE	0	-0.049	-0.014	2.521	2.609	3.322	0.589	-0.377	-0.926	0.002
160	B	162	LEU	0	-0.016	0.000	5.896	-2.514	-2.514	0.000	0.000	0.000	0.000
161	B	163	ILE	0	0.024	0.008	8.367	1.102	1.102	0.000	0.000	0.000	0.000
162	B	164	LEU	0	-0.011	-0.012	10.724	-1.349	-1.349	0.000	0.000	0.000	0.000
163	B	165	ASP	-1	-0.796	-0.903	14.218	15.058	15.058	0.000	0.000	0.000	0.000
164	B	166	GLU	-1	-0.794	-0.919	16.304	11.962	11.962	0.000	0.000	0.000	0.000
165	B	167	ALA	0	-0.027	0.018	17.676	-0.756	-0.756	0.000	0.000	0.000	0.000
166	B	168	THR	0	0.002	-0.031	19.517	-0.708	-0.708	0.000	0.000	0.000	0.000
167	B	169	SER	0	-0.023	-0.021	21.749	-0.666	-0.666	0.000	0.000	0.000	0.000
168	B	170	MET	0	-0.074	-0.021	24.072	-0.481	-0.481	0.000	0.000	0.000	0.000
169	B	171	LEU	0	-0.014	0.016	22.690	-0.278	-0.278	0.000	0.000	0.000	0.000
170	B	172	ASP	-1	-0.838	-0.918	26.880	9.632	9.632	0.000	0.000	0.000	0.000
171	B	173	PRO	0	0.016	-0.012	27.980	0.301	0.301	0.000	0.000	0.000	0.000
172	B	174	GLN	0	-0.033	-0.014	27.722	0.247	0.247	0.000	0.000	0.000	0.000
173	B	175	GLY	0	-0.006	-0.014	26.933	0.296	0.296	0.000	0.000	0.000	0.000
174	B	176	ARG	1	0.826	0.905	23.163	-10.590	-10.590	0.000	0.000	0.000	0.000
175	B	177	ILE	0	0.026	0.015	22.845	0.562	0.562	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.854	-0.910	23.473	10.587	10.587	0.000	0.000	0.000	0.000
177	B	179	MET	0	-0.001	0.010	17.455	0.209	0.209	0.000	0.000	0.000	0.000
178	B	180	LEU	0	0.006	-0.004	18.828	0.664	0.664	0.000	0.000	0.000	0.000
179	B	181	ALA	0	-0.047	-0.017	18.873	0.660	0.660	0.000	0.000	0.000	0.000
180	B	182	ILE	0	0.003	-0.007	18.459	0.462	0.462	0.000	0.000	0.000	0.000
181	B	183	VAL	0	0.058	0.026	13.660	0.577	0.577	0.000	0.000	0.000	0.000
182	B	184	ARG	1	0.851	0.934	14.773	-13.713	-13.713	0.000	0.000	0.000	0.000
183	B	185	GLN	0	-0.006	-0.009	16.067	0.641	0.641	0.000	0.000	0.000	0.000
184	B	186	LEU	0	0.016	0.014	13.892	0.117	0.117	0.000	0.000	0.000	0.000
185	B	187	ARG	1	0.845	0.918	9.697	-25.465	-25.465	0.000	0.000	0.000	0.000
186	B	188	GLN	0	-0.067	-0.038	13.172	0.460	0.460	0.000	0.000	0.000	0.000
187	B	189	GLN	0	-0.078	-0.032	15.498	-0.744	-0.744	0.000	0.000	0.000	0.000
188	B	190	GLN	0	-0.005	-0.012	12.302	-0.074	-0.074	0.000	0.000	0.000	0.000
189	B	191	ASN	0	-0.070	-0.026	8.383	-0.531	-0.531	0.000	0.000	0.000	0.000
190	B	192	LEU	0	0.023	0.031	7.469	3.689	3.689	0.000	0.000	0.000	0.000
191	B	193	THR	0	0.011	0.008	2.567	-1.993	-0.809	0.203	-0.560	-0.828	0.004
192	B	194	VAL	0	-0.041	-0.015	5.595	-3.076	-3.076	0.000	0.000	0.000	0.000
193	B	195	ILE	0	0.042	0.026	5.735	1.242	1.242	0.000	0.000	0.000	0.000
194	B	196	SER	0	-0.043	-0.038	9.430	-1.012	-1.012	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.010	0.033	13.226	-0.009	-0.009	0.000	0.000	0.000	0.000
196	B	198	THR	0	-0.022	-0.026	15.831	-0.707	-0.707	0.000	0.000	0.000	0.000
197	B	199	HIS	0	0.027	0.014	18.615	-0.204	-0.204	0.000	0.000	0.000	0.000
198	B	200	ASP	-1	-0.881	-0.939	21.210	11.628	11.628	0.000	0.000	0.000	0.000
199	B	201	ILE	0	0.018	0.001	21.151	0.608	0.608	0.000	0.000	0.000	0.000
200	B	202	ASP	-1	-0.881	-0.941	21.905	12.336	12.336	0.000	0.000	0.000	0.000
201	B	203	GLU	-1	-0.841	-0.904	16.553	15.984	15.984	0.000	0.000	0.000	0.000
202	B	204	ALA	0	0.070	0.037	17.155	0.843	0.843	0.000	0.000	0.000	0.000
203	B	205	ALA	0	-0.050	-0.031	17.944	0.684	0.684	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.110	-0.056	17.617	-0.228	-0.228	0.000	0.000	0.000	0.000
205	B	207	ALA	0	-0.008	0.016	13.544	0.655	0.655	0.000	0.000	0.000	0.000
206	B	208	ASP	-1	-0.826	-0.919	11.261	25.538	25.538	0.000	0.000	0.000	0.000
207	B	209	ARG	1	0.675	0.789	7.985	-33.727	-33.727	0.000	0.000	0.000	0.000
208	B	210	VAL	0	-0.017	-0.008	13.278	-0.355	-0.355	0.000	0.000	0.000	0.000
209	B	211	LEU	0	0.043	0.025	11.505	-0.305	-0.305	0.000	0.000	0.000	0.000
210	B	212	VAL	0	-0.030	-0.016	15.352	-0.769	-0.769	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.047	-0.034	15.763	0.180	0.180	0.000	0.000	0.000	0.000
212	B	214	ASP	-1	-0.878	-0.945	19.725	11.564	11.564	0.000	0.000	0.000	0.000
213	B	215	ASP	-1	-0.899	-0.971	22.934	11.401	11.401	0.000	0.000	0.000	0.000
214	B	216	GLY	0	-0.013	0.014	23.000	-0.021	-0.021	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.889	0.941	20.526	-12.789	-12.789	0.000	0.000	0.000	0.000
216	B	218	LEU	0	0.003	0.010	14.440	-0.093	-0.093	0.000	0.000	0.000	0.000
217	B	219	VAL	0	-0.055	-0.023	18.533	-0.207	-0.207	0.000	0.000	0.000	0.000
218	B	220	ASP	-1	-0.819	-0.898	19.465	14.775	14.775	0.000	0.000	0.000	0.000
219	B	221	GLU	-1	-0.842	-0.908	12.464	26.886	26.886	0.000	0.000	0.000	0.000
220	B	222	ALA	0	-0.012	0.015	16.816	-0.211	-0.211	0.000	0.000	0.000	0.000
221	B	223	VAL	0	0.054	0.018	16.393	0.716	0.716	0.000	0.000	0.000	0.000
222	B	224	PRO	0	0.054	0.024	16.518	-1.108	-1.108	0.000	0.000	0.000	0.000
223	B	225	SER	0	-0.028	-0.021	19.438	-0.514	-0.514	0.000	0.000	0.000	0.000
224	B	226	GLN	0	0.014	0.004	21.504	-0.171	-0.171	0.000	0.000	0.000	0.000
225	B	227	ILE	0	-0.013	0.008	19.213	-0.617	-0.617	0.000	0.000	0.000	0.000
226	B	228	PHE	0	-0.010	-0.027	21.020	-0.670	-0.670	0.000	0.000	0.000	0.000
227	B	229	GLU	-1	-0.812	-0.880	25.277	11.842	11.842	0.000	0.000	0.000	0.000
228	B	230	ARG	1	0.750	0.880	22.733	-13.902	-13.902	0.000	0.000	0.000	0.000
229	B	231	GLY	0	0.061	0.026	28.475	0.002	0.002	0.000	0.000	0.000	0.000
230	B	232	THR	0	-0.030	-0.041	30.471	0.232	0.232	0.000	0.000	0.000	0.000
231	B	233	GLN	0	0.005	-0.006	29.966	0.246	0.246	0.000	0.000	0.000	0.000
232	B	234	LEU	0	-0.006	0.008	24.370	0.173	0.173	0.000	0.000	0.000	0.000
233	B	235	VAL	0	0.011	0.007	26.735	0.243	0.243	0.000	0.000	0.000	0.000
234	B	236	GLU	-1	-0.940	-0.960	28.116	9.936	9.936	0.000	0.000	0.000	0.000
235	B	237	MET	0	-0.052	-0.025	22.591	0.223	0.223	0.000	0.000	0.000	0.000
236	B	238	GLY	0	0.018	0.019	23.857	0.551	0.551	0.000	0.000	0.000	0.000
237	B	239	LEU	0	-0.065	-0.035	21.311	0.332	0.332	0.000	0.000	0.000	0.000
238	B	240	ASP	-1	-0.804	-0.880	24.908	9.709	9.709	0.000	0.000	0.000	0.000
239	B	241	LEU	0	-0.012	-0.004	26.759	0.283	0.283	0.000	0.000	0.000	0.000
240	B	242	PRO	0	0.052	0.028	26.211	-0.286	-0.286	0.000	0.000	0.000	0.000
241	B	243	PHE	0	0.008	0.002	28.823	-0.304	-0.304	0.000	0.000	0.000	0.000
242	B	244	THR	0	0.010	-0.001	30.490	-0.306	-0.306	0.000	0.000	0.000	0.000
243	B	245	GLU	-1	-0.718	-0.826	30.380	9.643	9.643	0.000	0.000	0.000	0.000
244	B	246	LYS	1	0.803	0.884	30.750	-10.179	-10.179	0.000	0.000	0.000	0.000
245	B	247	LEU	0	-0.026	-0.008	34.739	-0.307	-0.307	0.000	0.000	0.000	0.000
246	B	248	LYS	1	0.852	0.909	31.133	-10.544	-10.544	0.000	0.000	0.000	0.000
247	B	249	ALA	0	0.003	-0.002	35.711	-0.225	-0.225	0.000	0.000	0.000	0.000
248	B	250	ALA	0	-0.031	-0.011	37.554	-0.265	-0.265	0.000	0.000	0.000	0.000
249	B	251	LEU	0	0.019	0.005	39.386	-0.283	-0.283	0.000	0.000	0.000	0.000
250	B	252	ARG	1	0.892	0.932	33.879	-9.434	-9.434	0.000	0.000	0.000	0.000
251	B	253	GLN	0	-0.055	-0.033	40.908	-0.250	-0.250	0.000	0.000	0.000	0.000
252	B	254	ARG	1	0.790	0.894	43.066	-7.447	-7.447	0.000	0.000	0.000	0.000
253	B	255	GLY	0	-0.001	0.011	45.412	-0.128	-0.128	0.000	0.000	0.000	0.000
254	B	256	ILE	0	-0.013	0.004	42.499	-0.022	-0.022	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.010	-0.016	40.740	0.165	0.165	0.000	0.000	0.000	0.000
256	B	258	PRO	0	-0.036	0.002	37.321	-0.019	-0.019	0.000	0.000	0.000	0.000
257	B	259	PRO	0	-0.014	-0.011	34.352	0.042	0.042	0.000	0.000	0.000	0.000
258	B	260	THR	0	-0.015	-0.013	32.347	0.015	0.015	0.000	0.000	0.000	0.000
259	B	261	THR	0	-0.022	-0.012	28.012	0.195	0.195	0.000	0.000	0.000	0.000
260	B	262	TYR	0	0.013	-0.012	25.984	-0.308	-0.308	0.000	0.000	0.000	0.000
261	B	263	GLN	0	0.000	0.001	28.477	-0.446	-0.446	0.000	0.000	0.000	0.000
262	B	264	THR	0	0.024	-0.016	26.970	-0.148	-0.148	0.000	0.000	0.000	0.000
263	B	265	ALA	0	0.008	-0.019	29.581	-0.332	-0.332	0.000	0.000	0.000	0.000
264	B	266	ALA	0	0.056	0.032	32.105	-0.293	-0.293	0.000	0.000	0.000	0.000
265	B	267	GLU	-1	-0.788	-0.859	29.363	11.005	11.005	0.000	0.000	0.000	0.000
266	B	268	MET	0	-0.044	-0.013	33.712	-0.204	-0.204	0.000	0.000	0.000	0.000
267	B	269	GLU	-1	-0.975	-0.980	35.570	8.239	8.239	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.809	-0.895	36.590	8.100	8.100	0.000	0.000	0.000	0.000
269	B	271	TRP	0	0.003	-0.009	37.145	-0.211	-0.211	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.029	-0.012	38.987	-0.246	-0.246	0.000	0.000	0.000	0.000
271	B	273	TRP	0	-0.008	-0.002	41.396	-0.250	-0.250	0.000	0.000	0.000	0.000
272	B	274	GLN	0	-0.044	-0.050	40.716	-0.400	-0.400	0.000	0.000	0.000	0.000
273	B	275	SER	0	-0.075	-0.046	42.012	-0.203	-0.203	0.000	0.000	0.000	0.000
274	B	276	LEU	0	-0.092	-0.038	44.714	-0.160	-0.160	0.000	0.000	0.000	0.000
275	B	277	SER	0	-0.094	-0.023	46.671	-0.278	-0.278	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:GLU)