FMO DATABASE

FMODB ID: LJVJ9

Calculation Name: 3BLC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BLC

Chain ID: A

ChEMBL ID:

UniProt ID: P25714

Base Structure: X-ray

Registration Date: 2023-03-14

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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3697493.142225
FMO2-HF: Nuclear repulsion	3591695.848708
FMO2-HF: Total energy	-105797.293518
FMO2-MP2: Total energy	-106110.592521

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:57:GLN)

Summations of interaction energy for fragment #1(A:57:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-27.559	-28.16	12.652	-5.119	-6.933	0.046

Interaction energy analysis for fragmet #1(A:57:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.017

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	59	LYS	1	0.842	0.932	3.859	-0.088	1.534	-0.021	-0.810	-0.791	0.002
4	A	60	LEU	0	0.028	0.017	6.800	0.625	0.625	0.000	0.000	0.000	0.000
5	A	61	ILE	0	-0.022	-0.006	9.297	-0.320	-0.320	0.000	0.000	0.000	0.000
6	A	62	SER	0	0.000	0.006	12.788	0.131	0.131	0.000	0.000	0.000	0.000
7	A	63	VAL	0	0.004	-0.014	16.275	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	64	LYS	1	0.820	0.904	19.109	0.008	0.008	0.000	0.000	0.000	0.000
9	A	65	THR	0	0.031	-0.005	22.586	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	66	ASP	-1	-0.742	-0.875	26.245	0.099	0.099	0.000	0.000	0.000	0.000
11	A	67	VAL	0	-0.045	-0.018	28.093	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	68	LEU	0	-0.004	0.007	23.199	0.025	0.025	0.000	0.000	0.000	0.000
13	A	69	ASP	-1	-0.798	-0.883	21.795	0.048	0.048	0.000	0.000	0.000	0.000
14	A	70	LEU	0	-0.009	0.009	17.835	0.036	0.036	0.000	0.000	0.000	0.000
15	A	71	THR	0	-0.002	-0.015	12.372	-0.109	-0.109	0.000	0.000	0.000	0.000
16	A	72	ILE	0	-0.018	-0.008	12.327	0.129	0.129	0.000	0.000	0.000	0.000
17	A	73	ASN	0	-0.004	-0.008	5.576	0.092	0.092	0.000	0.000	0.000	0.000
18	A	74	THR	0	-0.004	-0.025	6.901	0.168	0.168	0.000	0.000	0.000	0.000
19	A	75	ARG	1	0.825	0.898	2.071	-30.262	-32.865	12.672	-4.231	-5.838	0.044
20	A	76	GLY	0	-0.012	0.007	6.835	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	77	GLY	0	0.046	0.010	10.021	-0.556	-0.556	0.000	0.000	0.000	0.000
22	A	78	ASP	-1	-0.784	-0.850	11.235	1.890	1.890	0.000	0.000	0.000	0.000
23	A	79	VAL	0	0.003	-0.008	12.479	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	80	GLU	-1	-0.879	-0.934	8.975	1.916	1.916	0.000	0.000	0.000	0.000
25	A	81	GLN	0	-0.007	-0.002	13.703	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	82	ALA	0	0.005	-0.002	16.693	0.002	0.002	0.000	0.000	0.000	0.000
27	A	83	LEU	0	-0.016	-0.002	20.124	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	84	LEU	0	-0.006	-0.006	22.954	0.003	0.003	0.000	0.000	0.000	0.000
29	A	85	PRO	0	-0.019	-0.019	25.334	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	86	ALA	0	-0.015	0.011	28.349	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	87	TYR	0	-0.001	-0.003	30.274	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	88	PRO	0	0.009	0.022	30.074	0.004	0.004	0.000	0.000	0.000	0.000
33	A	89	LYS	1	0.895	0.946	24.712	-0.166	-0.166	0.000	0.000	0.000	0.000
34	A	90	GLU	-1	-0.807	-0.901	29.514	0.132	0.132	0.000	0.000	0.000	0.000
35	A	91	LEU	0	0.004	-0.010	32.677	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	92	ASN	0	-0.032	-0.023	36.395	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	93	SER	0	-0.057	-0.030	30.551	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	94	THR	0	-0.008	-0.015	31.042	0.000	0.000	0.000	0.000	0.000	0.000
39	A	95	GLN	0	-0.005	0.009	25.434	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	96	PRO	0	0.026	0.027	24.863	0.006	0.006	0.000	0.000	0.000	0.000
41	A	97	PHE	0	-0.002	-0.007	26.168	0.012	0.012	0.000	0.000	0.000	0.000
42	A	98	GLN	0	-0.038	-0.028	20.350	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	99	LEU	0	-0.044	-0.006	23.172	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	100	LEU	0	-0.011	0.004	18.488	0.035	0.035	0.000	0.000	0.000	0.000
45	A	101	GLU	-1	-0.844	-0.913	17.735	0.309	0.309	0.000	0.000	0.000	0.000
46	A	102	THR	0	0.029	0.002	11.686	0.164	0.164	0.000	0.000	0.000	0.000
47	A	103	SER	0	-0.033	-0.029	14.645	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	104	PRO	0	-0.024	-0.036	15.521	0.054	0.054	0.000	0.000	0.000	0.000
49	A	105	GLN	0	-0.035	-0.011	16.966	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	106	PHE	0	-0.001	0.008	18.919	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	107	ILE	0	-0.006	0.010	14.944	0.051	0.051	0.000	0.000	0.000	0.000
52	A	108	TYR	0	0.006	-0.001	17.806	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	109	GLN	0	0.030	0.003	11.766	0.110	0.110	0.000	0.000	0.000	0.000
54	A	110	ALA	0	0.033	0.024	16.964	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	111	GLN	0	-0.015	-0.016	12.914	-0.108	-0.108	0.000	0.000	0.000	0.000
56	A	112	SER	0	0.007	-0.006	15.215	-0.181	-0.181	0.000	0.000	0.000	0.000
57	A	113	GLY	0	-0.002	0.000	14.890	0.232	0.232	0.000	0.000	0.000	0.000
58	A	114	LEU	0	-0.022	-0.009	15.891	-0.210	-0.210	0.000	0.000	0.000	0.000
59	A	115	THR	0	0.035	0.026	16.783	0.082	0.082	0.000	0.000	0.000	0.000
60	A	116	GLY	0	0.034	0.008	18.475	-0.109	-0.109	0.000	0.000	0.000	0.000
61	A	117	ARG	1	0.819	0.884	20.060	-0.460	-0.460	0.000	0.000	0.000	0.000
62	A	118	ASP	-1	-0.766	-0.874	19.948	0.692	0.692	0.000	0.000	0.000	0.000
63	A	119	GLY	0	-0.013	0.012	18.088	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	120	PRO	0	0.022	-0.003	13.026	0.111	0.111	0.000	0.000	0.000	0.000
65	A	121	ASP	-1	-0.778	-0.890	12.398	2.635	2.635	0.000	0.000	0.000	0.000
66	A	122	ASN	0	-0.072	-0.024	13.661	0.065	0.065	0.000	0.000	0.000	0.000
67	A	123	PRO	0	0.007	0.003	12.874	0.053	0.053	0.000	0.000	0.000	0.000
68	A	124	ALA	0	-0.048	-0.024	13.923	0.014	0.014	0.000	0.000	0.000	0.000
69	A	125	ASN	0	-0.054	-0.035	14.977	-0.195	-0.195	0.000	0.000	0.000	0.000
70	A	126	GLY	0	0.002	0.015	11.345	-0.084	-0.084	0.000	0.000	0.000	0.000
71	A	127	PRO	0	-0.063	-0.032	6.050	0.107	0.107	0.000	0.000	0.000	0.000
72	A	128	ARG	1	0.810	0.870	7.996	-2.828	-2.828	0.000	0.000	0.000	0.000
73	A	129	PRO	0	-0.001	0.025	7.077	1.849	1.849	0.000	0.000	0.000	0.000
74	A	130	LEU	0	-0.033	-0.022	4.223	0.042	0.422	0.001	-0.078	-0.304	0.000
75	A	131	TYR	0	-0.016	-0.005	7.437	-0.996	-0.996	0.000	0.000	0.000	0.000
76	A	132	ASN	0	-0.040	-0.012	9.623	-0.544	-0.544	0.000	0.000	0.000	0.000
77	A	133	VAL	0	0.010	-0.006	10.872	0.170	0.170	0.000	0.000	0.000	0.000
78	A	134	GLU	-1	-0.777	-0.846	13.074	-0.397	-0.397	0.000	0.000	0.000	0.000
79	A	135	LYS	1	0.791	0.887	15.457	0.107	0.107	0.000	0.000	0.000	0.000
80	A	136	ASP	-1	-0.816	-0.905	11.471	-0.968	-0.968	0.000	0.000	0.000	0.000
81	A	137	ALA	0	-0.011	-0.010	13.978	0.099	0.099	0.000	0.000	0.000	0.000
82	A	138	TYR	0	-0.025	-0.035	15.897	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	139	VAL	0	0.005	-0.008	20.338	0.030	0.030	0.000	0.000	0.000	0.000
84	A	140	LEU	0	-0.042	-0.008	23.769	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	141	ALA	0	-0.013	0.000	26.895	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	142	GLU	-1	-0.876	-0.945	29.378	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	143	GLY	0	-0.011	0.005	33.138	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	144	GLN	0	-0.030	-0.016	30.095	0.006	0.006	0.000	0.000	0.000	0.000
89	A	145	ASN	0	0.023	0.003	32.041	0.003	0.003	0.000	0.000	0.000	0.000
90	A	146	GLU	-1	-0.888	-0.941	27.819	0.191	0.191	0.000	0.000	0.000	0.000
91	A	147	LEU	0	-0.028	-0.012	22.612	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	148	GLN	0	-0.048	-0.030	23.480	0.040	0.040	0.000	0.000	0.000	0.000
93	A	149	VAL	0	0.002	-0.007	17.102	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	150	PRO	0	-0.002	0.011	18.716	0.095	0.095	0.000	0.000	0.000	0.000
95	A	151	MET	0	-0.034	-0.008	12.362	0.052	0.052	0.000	0.000	0.000	0.000
96	A	152	THR	0	-0.009	-0.021	14.206	0.114	0.114	0.000	0.000	0.000	0.000
97	A	153	TYR	0	0.005	0.006	9.496	0.044	0.044	0.000	0.000	0.000	0.000
98	A	154	THR	0	-0.035	-0.021	12.508	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	155	ASP	-1	-0.819	-0.912	12.684	0.782	0.782	0.000	0.000	0.000	0.000
100	A	156	ALA	0	-0.027	-0.009	13.526	-0.172	-0.172	0.000	0.000	0.000	0.000
101	A	157	ALA	0	-0.032	-0.009	14.914	-0.106	-0.106	0.000	0.000	0.000	0.000
102	A	158	GLY	0	-0.003	0.000	17.169	-0.042	-0.042	0.000	0.000	0.000	0.000
103	A	159	ASN	0	-0.003	-0.007	18.584	-0.067	-0.067	0.000	0.000	0.000	0.000
104	A	160	THR	0	-0.008	0.002	17.245	0.057	0.057	0.000	0.000	0.000	0.000
105	A	161	PHE	0	-0.005	-0.003	15.690	0.006	0.006	0.000	0.000	0.000	0.000
106	A	162	THR	0	0.017	0.006	16.215	0.057	0.057	0.000	0.000	0.000	0.000
107	A	163	LYS	1	0.849	0.951	14.161	-1.421	-1.421	0.000	0.000	0.000	0.000
108	A	164	THR	0	-0.032	-0.033	17.874	-0.092	-0.092	0.000	0.000	0.000	0.000
109	A	165	PHE	0	0.012	0.013	15.048	0.012	0.012	0.000	0.000	0.000	0.000
110	A	166	VAL	0	-0.008	-0.009	20.514	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	167	LEU	0	0.005	0.016	21.053	0.021	0.021	0.000	0.000	0.000	0.000
112	A	168	LYS	1	0.891	0.932	25.382	-0.264	-0.264	0.000	0.000	0.000	0.000
113	A	169	ARG	1	0.837	0.899	29.039	-0.054	-0.054	0.000	0.000	0.000	0.000
114	A	170	GLY	0	-0.019	-0.008	31.271	0.005	0.005	0.000	0.000	0.000	0.000
115	A	171	ASP	-1	-0.879	-0.926	30.006	0.226	0.226	0.000	0.000	0.000	0.000
116	A	172	TYR	0	0.031	0.012	27.115	0.004	0.004	0.000	0.000	0.000	0.000
117	A	173	ALA	0	0.021	0.025	26.589	0.036	0.036	0.000	0.000	0.000	0.000
118	A	174	VAL	0	-0.007	-0.002	21.142	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	175	ASN	0	0.015	0.020	24.232	0.046	0.046	0.000	0.000	0.000	0.000
120	A	176	VAL	0	-0.028	-0.017	19.017	0.006	0.006	0.000	0.000	0.000	0.000
121	A	177	ASN	0	0.027	0.022	21.882	0.036	0.036	0.000	0.000	0.000	0.000
122	A	178	TYR	0	0.047	0.020	16.505	0.098	0.098	0.000	0.000	0.000	0.000
123	A	179	ASN	0	-0.015	-0.005	21.006	-0.071	-0.071	0.000	0.000	0.000	0.000
124	A	180	VAL	0	0.018	0.003	20.278	0.062	0.062	0.000	0.000	0.000	0.000
125	A	181	GLN	0	-0.002	-0.010	21.595	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	182	ASN	0	-0.029	-0.015	21.924	0.024	0.024	0.000	0.000	0.000	0.000
127	A	183	ALA	0	0.001	0.001	22.004	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	184	GLY	0	0.028	0.019	24.048	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	185	GLU	-1	-0.844	-0.916	24.840	0.192	0.192	0.000	0.000	0.000	0.000
130	A	186	LYS	1	0.782	0.864	26.698	-0.258	-0.258	0.000	0.000	0.000	0.000
131	A	187	PRO	0	-0.017	-0.002	26.583	0.013	0.013	0.000	0.000	0.000	0.000
132	A	188	LEU	0	0.011	0.029	21.263	0.023	0.023	0.000	0.000	0.000	0.000
133	A	189	GLU	-1	-0.876	-0.919	24.479	0.539	0.539	0.000	0.000	0.000	0.000
134	A	190	ILE	0	-0.019	-0.017	20.590	0.073	0.073	0.000	0.000	0.000	0.000
135	A	191	SER	0	-0.035	-0.031	22.007	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	192	SER	0	0.003	-0.001	20.631	0.084	0.084	0.000	0.000	0.000	0.000
137	A	193	PHE	0	-0.023	-0.017	15.058	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	194	GLY	0	0.033	0.013	19.552	0.067	0.067	0.000	0.000	0.000	0.000
139	A	195	GLN	0	-0.025	0.000	17.315	-0.126	-0.126	0.000	0.000	0.000	0.000
140	A	196	LEU	0	-0.024	0.013	19.524	0.041	0.041	0.000	0.000	0.000	0.000
141	A	197	LYS	1	0.890	0.940	13.534	-1.547	-1.547	0.000	0.000	0.000	0.000
142	A	198	GLN	0	0.055	0.015	19.832	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	199	SER	0	0.026	0.024	20.315	0.020	0.020	0.000	0.000	0.000	0.000
144	A	200	ILE	0	0.026	0.016	22.178	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	201	THR	0	-0.030	-0.006	24.262	-0.033	-0.033	0.000	0.000	0.000	0.000
146	A	202	LEU	0	0.035	0.011	24.516	0.030	0.030	0.000	0.000	0.000	0.000
147	A	203	PRO	0	0.019	0.018	23.542	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	204	PRO	0	-0.004	-0.026	25.328	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	205	HIS	0	-0.040	-0.008	27.855	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	206	LEU	0	-0.002	0.018	29.511	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	217	THR	0	-0.009	0.007	33.277	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	218	PHE	0	-0.019	-0.013	33.649	0.005	0.005	0.000	0.000	0.000	0.000
153	A	219	ARG	1	0.822	0.873	26.360	-0.369	-0.369	0.000	0.000	0.000	0.000
154	A	220	GLY	0	0.042	0.029	29.890	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	221	ALA	0	-0.012	-0.003	27.912	0.023	0.023	0.000	0.000	0.000	0.000
156	A	222	ALA	0	0.019	0.012	29.649	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	223	TYR	0	-0.018	-0.027	30.555	0.035	0.035	0.000	0.000	0.000	0.000
158	A	224	SER	0	-0.016	-0.001	32.651	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	225	THR	0	-0.004	-0.032	34.258	0.020	0.020	0.000	0.000	0.000	0.000
160	A	226	PRO	0	-0.035	-0.026	36.571	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	227	ASP	-1	-0.867	-0.910	39.215	0.260	0.260	0.000	0.000	0.000	0.000
162	A	228	ALA	0	-0.026	-0.003	37.265	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	229	ALA	0	0.009	0.013	38.527	0.009	0.009	0.000	0.000	0.000	0.000
164	A	230	TYR	0	-0.040	-0.039	38.505	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	231	ALA	0	-0.018	0.002	35.783	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	232	ALA	0	0.025	0.008	34.136	0.016	0.016	0.000	0.000	0.000	0.000
167	A	233	TYR	0	-0.071	-0.043	31.316	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	234	ALA	0	0.021	0.017	31.655	0.011	0.011	0.000	0.000	0.000	0.000
169	A	235	PHE	0	-0.018	-0.035	26.843	0.020	0.020	0.000	0.000	0.000	0.000
170	A	236	ASP	-1	-0.885	-0.940	29.135	0.352	0.352	0.000	0.000	0.000	0.000
171	A	237	THR	0	0.047	0.026	31.553	0.008	0.008	0.000	0.000	0.000	0.000
172	A	238	ILE	0	-0.012	0.006	26.310	0.010	0.010	0.000	0.000	0.000	0.000
173	A	239	ALA	0	-0.019	-0.017	27.660	0.031	0.031	0.000	0.000	0.000	0.000
174	A	240	ASP	-1	-0.926	-0.958	28.629	0.331	0.331	0.000	0.000	0.000	0.000
175	A	241	ASN	0	-0.095	-0.049	28.023	0.031	0.031	0.000	0.000	0.000	0.000
176	A	242	GLU	-1	-0.898	-0.921	30.300	0.338	0.338	0.000	0.000	0.000	0.000
177	A	243	ASN	0	-0.032	-0.020	28.019	0.031	0.031	0.000	0.000	0.000	0.000
178	A	244	LEU	0	0.016	0.030	29.854	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	245	ASN	0	0.006	-0.014	29.407	0.054	0.054	0.000	0.000	0.000	0.000
180	A	246	ILE	0	0.007	0.026	31.007	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	247	SER	0	-0.003	-0.009	31.526	0.028	0.028	0.000	0.000	0.000	0.000
182	A	248	SER	0	0.008	-0.018	32.307	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	249	LYS	1	0.844	0.923	32.845	-0.277	-0.277	0.000	0.000	0.000	0.000
184	A	250	GLY	0	0.043	0.033	32.726	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	251	GLY	0	0.041	0.031	32.715	0.017	0.017	0.000	0.000	0.000	0.000
186	A	252	TRP	0	-0.040	-0.025	30.187	0.022	0.022	0.000	0.000	0.000	0.000
187	A	253	VAL	0	0.009	0.007	26.052	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	254	ALA	0	0.016	-0.004	27.229	0.017	0.017	0.000	0.000	0.000	0.000
189	A	255	MET	0	-0.070	-0.011	23.434	0.015	0.015	0.000	0.000	0.000	0.000
190	A	256	LEU	0	0.003	0.010	27.188	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	257	GLN	0	0.037	0.008	27.156	0.033	0.033	0.000	0.000	0.000	0.000
192	A	258	GLN	0	0.039	0.028	30.959	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	259	TYR	0	0.007	-0.002	32.849	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	260	PHE	0	-0.028	-0.001	28.696	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	261	ALA	0	0.033	0.019	28.828	0.009	0.009	0.000	0.000	0.000	0.000
196	A	262	THR	0	-0.064	-0.038	23.289	0.018	0.018	0.000	0.000	0.000	0.000
197	A	263	ALA	0	0.047	0.005	25.801	0.003	0.003	0.000	0.000	0.000	0.000
198	A	264	TRP	0	-0.010	-0.006	19.023	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	265	ILE	0	-0.001	-0.003	25.672	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	266	PRO	0	-0.028	-0.004	26.409	0.009	0.009	0.000	0.000	0.000	0.000
201	A	267	HIS	0	-0.018	-0.019	27.655	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	268	ASN	0	-0.055	-0.050	28.301	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	269	ASP	-1	-0.871	-0.923	30.864	0.288	0.288	0.000	0.000	0.000	0.000
204	A	270	GLY	0	-0.019	0.003	32.011	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	271	THR	0	-0.041	-0.049	32.539	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	272	ASN	0	-0.017	0.006	28.584	0.053	0.053	0.000	0.000	0.000	0.000
207	A	273	ASN	0	-0.062	-0.033	27.215	0.006	0.006	0.000	0.000	0.000	0.000
208	A	274	PHE	0	-0.007	-0.011	27.234	0.049	0.049	0.000	0.000	0.000	0.000
209	A	275	TYR	0	-0.037	-0.030	20.763	-0.024	-0.024	0.000	0.000	0.000	0.000
210	A	276	THR	0	0.008	-0.019	25.930	0.001	0.001	0.000	0.000	0.000	0.000
211	A	277	ALA	0	-0.004	-0.008	22.572	0.008	0.008	0.000	0.000	0.000	0.000
212	A	278	ASN	0	0.019	0.015	23.799	0.049	0.049	0.000	0.000	0.000	0.000
213	A	279	LEU	0	-0.063	-0.037	17.706	0.045	0.045	0.000	0.000	0.000	0.000
214	A	280	GLY	0	0.032	0.026	19.286	0.065	0.065	0.000	0.000	0.000	0.000
215	A	281	ASN	0	-0.062	-0.056	19.343	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	282	GLY	0	0.048	0.037	21.334	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	283	ILE	0	-0.048	-0.010	18.316	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	284	ALA	0	0.059	0.038	21.691	0.001	0.001	0.000	0.000	0.000	0.000
219	A	285	ALA	0	0.000	-0.022	20.997	0.045	0.045	0.000	0.000	0.000	0.000
220	A	286	ILE	0	0.024	0.013	23.041	-0.047	-0.047	0.000	0.000	0.000	0.000
221	A	287	GLY	0	0.010	0.007	23.091	0.063	0.063	0.000	0.000	0.000	0.000
222	A	288	TYR	0	-0.003	0.012	22.653	-0.061	-0.061	0.000	0.000	0.000	0.000
223	A	289	LYS	1	0.972	0.984	22.639	-0.684	-0.684	0.000	0.000	0.000	0.000
224	A	290	SER	0	0.017	0.021	24.289	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	291	GLN	0	0.039	0.033	26.056	0.017	0.017	0.000	0.000	0.000	0.000
226	A	292	PRO	0	-0.006	-0.014	26.255	0.015	0.015	0.000	0.000	0.000	0.000
227	A	293	VAL	0	0.003	0.007	26.432	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	294	LEU	0	-0.004	0.001	26.456	0.035	0.035	0.000	0.000	0.000	0.000
229	A	295	VAL	0	0.015	0.015	24.358	-0.043	-0.043	0.000	0.000	0.000	0.000
230	A	296	GLN	0	0.023	-0.009	27.074	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	297	PRO	0	0.011	-0.008	27.888	0.004	0.004	0.000	0.000	0.000	0.000
232	A	298	GLY	0	0.011	0.023	28.321	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	299	GLN	0	-0.055	-0.022	28.314	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	300	THR	0	0.044	0.022	26.011	0.013	0.013	0.000	0.000	0.000	0.000
235	A	301	GLY	0	-0.025	-0.008	25.594	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	302	ALA	0	0.005	-0.006	24.752	0.014	0.014	0.000	0.000	0.000	0.000
237	A	303	MET	0	-0.024	-0.005	22.842	0.011	0.011	0.000	0.000	0.000	0.000
238	A	304	ASN	0	0.020	0.005	23.777	0.032	0.032	0.000	0.000	0.000	0.000
239	A	305	SER	0	-0.011	-0.002	23.092	0.027	0.027	0.000	0.000	0.000	0.000
240	A	306	THR	0	0.003	-0.003	25.210	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	307	LEU	0	-0.003	0.007	20.082	0.024	0.024	0.000	0.000	0.000	0.000
242	A	308	TRP	0	-0.010	0.000	24.207	-0.036	-0.036	0.000	0.000	0.000	0.000
243	A	309	VAL	0	0.023	0.000	21.866	0.041	0.041	0.000	0.000	0.000	0.000
244	A	310	GLY	0	0.053	0.017	25.017	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	311	PRO	0	0.016	0.016	27.986	0.011	0.011	0.000	0.000	0.000	0.000
246	A	312	GLU	-1	-0.870	-0.936	31.504	0.238	0.238	0.000	0.000	0.000	0.000
247	A	313	ILE	0	-0.032	-0.023	33.567	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	314	GLN	0	0.050	-0.006	35.633	0.001	0.001	0.000	0.000	0.000	0.000
249	A	315	ASP	-1	-0.887	-0.933	37.087	0.170	0.170	0.000	0.000	0.000	0.000
250	A	316	LYS	1	0.799	0.864	33.240	-0.182	-0.182	0.000	0.000	0.000	0.000
251	A	317	MET	0	-0.023	0.011	30.834	0.007	0.007	0.000	0.000	0.000	0.000
252	A	318	ALA	0	0.025	0.008	33.853	0.014	0.014	0.000	0.000	0.000	0.000
253	A	319	ALA	0	-0.080	-0.034	35.957	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	320	VAL	0	-0.053	-0.022	29.947	0.002	0.002	0.000	0.000	0.000	0.000
255	A	321	ALA	0	0.000	-0.004	32.579	0.018	0.018	0.000	0.000	0.000	0.000
256	A	322	PRO	0	0.036	0.005	34.520	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	323	HIS	1	0.819	0.899	37.580	-0.221	-0.221	0.000	0.000	0.000	0.000
258	A	324	LEU	0	0.020	0.042	33.204	0.012	0.012	0.000	0.000	0.000	0.000
259	A	325	ASP	-1	-0.817	-0.889	36.729	0.188	0.188	0.000	0.000	0.000	0.000
260	A	326	LEU	0	0.009	0.018	33.051	0.010	0.010	0.000	0.000	0.000	0.000
261	A	327	THR	0	-0.032	-0.030	37.554	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	328	VAL	0	-0.028	-0.009	40.974	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	329	ASP	-1	-0.820	-0.922	35.892	0.271	0.271	0.000	0.000	0.000	0.000
264	A	330	TYR	0	0.001	-0.027	32.890	0.008	0.008	0.000	0.000	0.000	0.000
265	A	331	GLY	0	-0.003	0.010	38.089	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	332	TRP	0	0.001	-0.008	37.360	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	333	LEU	0	0.017	0.000	33.275	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	334	TRP	0	-0.036	0.009	37.137	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	335	PHE	0	-0.056	-0.033	39.485	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	336	ILE	0	-0.015	-0.012	36.971	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	337	SER	0	-0.041	-0.023	36.263	0.001	0.001	0.000	0.000	0.000	0.000
272	A	338	GLN	0	-0.029	-0.008	38.145	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	339	PRO	0	-0.018	-0.012	40.359	0.000	0.000	0.000	0.000	0.000	0.000
274	A	340	LEU	0	-0.002	0.017	42.486	-0.009	-0.009	0.000	0.000	0.000	0.000
275	A	341	LEU	0	0.008	-0.013	45.637	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	342	VAL	0	0.004	0.004	48.649	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	343	PRO	0	-0.014	-0.007	52.213	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	344	ARG	1	0.943	0.978	54.722	-0.098	-0.098	0.000	0.000	0.000	0.000
279	A	345	GLY	0	0.030	0.017	57.541	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	346	SER	0	-0.005	-0.001	60.898	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:GLN)