FMO DATABASE

FMODB ID: K3Y13

Calculation Name: 3AXJ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AXJ

Chain ID: B

ChEMBL ID:

UniProt ID: Q9VF77

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2993077.249655
FMO2-HF: Nuclear repulsion	2893791.391176
FMO2-HF: Total energy	-99285.858478
FMO2-MP2: Total energy	-99572.215625

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:23:GLN)

Summations of interaction energy for fragment #1(B:23: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.
-5.546	-3.751	-0.007	-0.835	-0.954	0.004

Interaction energy analysis for fragmet #1(B:23:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.009

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	25	ASP	-1	-0.806	-0.899	3.842	-5.339	-3.544	-0.007	-0.835	-0.954	0.004
4	B	26	GLU	-1	-0.814	-0.907	5.971	-0.120	-0.120	0.000	0.000	0.000	0.000
5	B	27	ASP	-1	-0.898	-0.925	8.873	-0.998	-0.998	0.000	0.000	0.000	0.000
6	B	28	SER	0	-0.077	-0.041	6.279	-0.043	-0.043	0.000	0.000	0.000	0.000
7	B	29	PRO	0	0.031	0.011	8.461	0.239	0.239	0.000	0.000	0.000	0.000
8	B	30	ILE	0	0.015	0.005	8.391	0.063	0.063	0.000	0.000	0.000	0.000
9	B	31	VAL	0	0.025	0.015	7.900	0.195	0.195	0.000	0.000	0.000	0.000
10	B	32	GLN	0	0.027	0.006	11.040	0.196	0.196	0.000	0.000	0.000	0.000
11	B	33	GLN	0	-0.048	-0.019	13.731	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	34	PHE	0	0.012	-0.007	13.429	0.057	0.057	0.000	0.000	0.000	0.000
13	B	35	ARG	1	0.782	0.862	11.308	0.417	0.417	0.000	0.000	0.000	0.000
14	B	36	ILE	0	-0.004	0.014	16.473	0.009	0.009	0.000	0.000	0.000	0.000
15	B	37	TYR	0	0.013	-0.003	17.213	0.028	0.028	0.000	0.000	0.000	0.000
16	B	38	SER	0	-0.022	-0.008	17.896	0.015	0.015	0.000	0.000	0.000	0.000
17	B	39	ASN	0	0.033	0.006	19.883	0.008	0.008	0.000	0.000	0.000	0.000
18	B	40	GLU	-1	-0.930	-0.961	22.400	0.044	0.044	0.000	0.000	0.000	0.000
19	B	41	LEU	0	-0.069	-0.041	21.218	0.011	0.011	0.000	0.000	0.000	0.000
20	B	42	ILE	0	0.027	0.020	21.102	0.007	0.007	0.000	0.000	0.000	0.000
21	B	43	MET	0	-0.003	0.011	25.125	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	44	LYS	1	0.907	0.968	27.813	-0.131	-0.131	0.000	0.000	0.000	0.000
23	B	45	HIS	0	-0.002	-0.005	27.282	0.008	0.008	0.000	0.000	0.000	0.000
24	B	46	ASP	-1	-0.859	-0.943	28.518	0.041	0.041	0.000	0.000	0.000	0.000
25	B	47	ARG	1	0.869	0.949	30.656	-0.031	-0.031	0.000	0.000	0.000	0.000
26	B	48	HIS	0	-0.043	-0.035	32.218	0.003	0.003	0.000	0.000	0.000	0.000
27	B	49	GLU	-1	-0.866	-0.937	31.433	0.101	0.101	0.000	0.000	0.000	0.000
28	B	50	ARG	1	0.760	0.848	32.483	-0.028	-0.028	0.000	0.000	0.000	0.000
29	B	51	ILE	0	-0.011	-0.003	36.761	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	52	VAL	0	0.060	0.032	36.171	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	53	LYS	1	0.892	0.945	38.444	-0.043	-0.043	0.000	0.000	0.000	0.000
32	B	54	LEU	0	0.012	0.012	40.140	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	55	SER	0	0.015	0.012	42.074	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	56	ARG	1	0.948	0.970	36.932	-0.087	-0.087	0.000	0.000	0.000	0.000
35	B	57	ASP	-1	-0.906	-0.948	44.075	0.047	0.047	0.000	0.000	0.000	0.000
36	B	58	ILE	0	-0.033	-0.013	46.154	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	59	THR	0	0.009	0.006	46.451	0.000	0.000	0.000	0.000	0.000	0.000
38	B	60	ILE	0	-0.058	-0.034	46.315	0.000	0.000	0.000	0.000	0.000	0.000
39	B	61	GLU	-1	-0.831	-0.919	49.879	0.035	0.035	0.000	0.000	0.000	0.000
40	B	62	SER	0	0.016	0.004	51.827	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	63	LYS	1	0.967	0.993	48.982	-0.067	-0.067	0.000	0.000	0.000	0.000
42	B	64	ARG	1	0.894	0.951	51.175	-0.046	-0.046	0.000	0.000	0.000	0.000
43	B	65	ILE	0	0.002	0.014	55.786	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	66	ILE	0	0.032	0.020	55.755	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	67	PHE	0	-0.061	-0.035	58.483	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	68	LEU	0	-0.001	0.004	60.270	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	69	LEU	0	0.003	0.018	61.048	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	70	HIS	0	-0.068	-0.040	61.167	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	71	SER	0	-0.125	-0.064	64.885	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	72	ILE	0	-0.024	-0.004	67.083	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	73	ASP	-1	-0.826	-0.907	69.732	0.031	0.031	0.000	0.000	0.000	0.000
52	B	74	SER	0	0.039	0.005	73.216	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	75	ARG	1	0.901	0.938	74.114	-0.029	-0.029	0.000	0.000	0.000	0.000
54	B	76	LYS	1	1.071	1.038	75.467	-0.020	-0.020	0.000	0.000	0.000	0.000
55	B	77	GLN	0	-0.070	-0.036	75.636	0.000	0.000	0.000	0.000	0.000	0.000
56	B	78	ASN	0	-0.052	-0.032	70.883	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	79	LYS	1	1.021	1.023	70.952	-0.026	-0.026	0.000	0.000	0.000	0.000
58	B	80	GLU	-1	-0.847	-0.923	70.334	0.021	0.021	0.000	0.000	0.000	0.000
59	B	81	LYS	1	0.930	0.964	69.906	-0.019	-0.019	0.000	0.000	0.000	0.000
60	B	82	VAL	0	-0.006	0.006	65.640	0.000	0.000	0.000	0.000	0.000	0.000
61	B	83	LEU	0	0.032	0.004	65.590	0.001	0.001	0.000	0.000	0.000	0.000
62	B	84	GLU	-1	-0.929	-0.959	65.372	0.019	0.019	0.000	0.000	0.000	0.000
63	B	85	GLU	-1	-0.880	-0.938	62.238	0.028	0.028	0.000	0.000	0.000	0.000
64	B	86	ALA	0	-0.014	-0.016	61.266	0.001	0.001	0.000	0.000	0.000	0.000
65	B	87	ARG	1	1.006	0.991	60.468	-0.024	-0.024	0.000	0.000	0.000	0.000
66	B	88	GLN	0	-0.037	-0.004	60.291	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	89	ARG	1	0.763	0.866	56.416	-0.033	-0.033	0.000	0.000	0.000	0.000
68	B	90	LEU	0	0.007	0.004	56.106	0.001	0.001	0.000	0.000	0.000	0.000
69	B	91	ASN	0	0.030	0.004	55.869	0.001	0.001	0.000	0.000	0.000	0.000
70	B	92	LYS	1	0.937	0.982	53.048	-0.024	-0.024	0.000	0.000	0.000	0.000
71	B	93	LEU	0	-0.019	-0.002	50.576	0.000	0.000	0.000	0.000	0.000	0.000
72	B	94	ILE	0	0.019	0.023	51.186	0.000	0.000	0.000	0.000	0.000	0.000
73	B	95	ALA	0	0.010	0.009	51.805	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	96	VAL	0	-0.031	-0.014	48.624	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	97	ASN	0	0.021	0.001	47.215	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	98	PHE	0	0.058	0.015	46.446	0.001	0.001	0.000	0.000	0.000	0.000
77	B	99	ARG	1	0.919	0.989	47.191	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	100	ALA	0	-0.009	-0.006	43.537	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	101	VAL	0	-0.005	0.000	42.170	0.000	0.000	0.000	0.000	0.000	0.000
80	B	102	ALA	0	-0.004	-0.014	42.601	0.001	0.001	0.000	0.000	0.000	0.000
81	B	103	LEU	0	-0.058	-0.031	42.976	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	104	GLU	-1	-0.810	-0.865	36.523	0.022	0.022	0.000	0.000	0.000	0.000
83	B	105	LEU	0	-0.044	-0.038	38.585	0.001	0.001	0.000	0.000	0.000	0.000
84	B	106	ARG	1	0.803	0.901	40.589	0.001	0.001	0.000	0.000	0.000	0.000
85	B	107	ASP	-1	-0.947	-0.957	38.487	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	108	GLN	0	-0.069	-0.036	34.994	0.008	0.008	0.000	0.000	0.000	0.000
87	B	109	ASP	-1	-0.827	-0.903	37.676	0.062	0.062	0.000	0.000	0.000	0.000
88	B	110	VAL	0	0.028	-0.012	38.898	0.005	0.005	0.000	0.000	0.000	0.000
89	B	111	TYR	0	-0.005	0.005	40.610	0.004	0.004	0.000	0.000	0.000	0.000
90	B	112	GLN	0	-0.052	-0.013	32.634	0.017	0.017	0.000	0.000	0.000	0.000
91	B	113	PHE	0	0.010	-0.007	33.173	0.008	0.008	0.000	0.000	0.000	0.000
92	B	114	ARG	1	1.007	1.020	37.838	-0.088	-0.088	0.000	0.000	0.000	0.000
93	B	115	SER	0	-0.026	-0.023	36.742	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	116	SER	0	-0.012	-0.004	36.876	0.002	0.002	0.000	0.000	0.000	0.000
95	B	117	TYR	0	0.013	-0.031	39.073	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	118	SER	0	-0.100	-0.072	42.697	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	119	PRO	0	0.003	-0.006	42.797	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	120	GLY	0	0.046	0.029	45.354	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	121	LEU	0	-0.010	-0.007	46.898	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	122	GLN	0	-0.030	-0.031	47.726	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	123	GLU	-1	-0.893	-0.946	49.946	0.058	0.058	0.000	0.000	0.000	0.000
102	B	124	PHE	0	0.005	-0.014	51.231	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	125	ILE	0	-0.024	-0.013	52.348	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	126	GLN	0	0.033	0.034	54.574	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	127	ALA	0	0.002	-0.010	55.930	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	128	TYR	0	-0.046	-0.023	57.196	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	129	THR	0	0.008	-0.020	58.680	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	130	TYR	0	-0.002	0.000	60.421	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	131	MET	0	-0.003	0.003	61.348	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	132	GLU	-1	-0.845	-0.899	62.920	0.030	0.030	0.000	0.000	0.000	0.000
111	B	133	TYR	0	-0.049	-0.044	64.789	0.000	0.000	0.000	0.000	0.000	0.000
112	B	134	LEU	0	-0.019	-0.018	65.322	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	135	CYS	0	-0.080	-0.037	67.502	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	136	HIS	0	-0.056	-0.009	69.492	0.000	0.000	0.000	0.000	0.000	0.000
115	B	137	GLU	-1	-0.743	-0.857	70.864	0.033	0.033	0.000	0.000	0.000	0.000
116	B	138	ASP	-1	-0.988	-0.989	72.656	0.025	0.025	0.000	0.000	0.000	0.000
117	B	139	ALA	0	-0.017	0.005	74.540	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	140	GLU	-1	-0.938	-0.974	76.182	0.020	0.020	0.000	0.000	0.000	0.000
119	B	141	GLY	0	-0.001	-0.009	78.754	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	142	GLU	-1	-0.902	-0.953	76.992	0.019	0.019	0.000	0.000	0.000	0.000
121	B	143	ASN	0	-0.026	-0.013	73.226	0.000	0.000	0.000	0.000	0.000	0.000
122	B	144	GLU	-1	-0.902	-0.939	73.140	0.026	0.026	0.000	0.000	0.000	0.000
123	B	145	THR	0	-0.128	-0.079	74.434	0.001	0.001	0.000	0.000	0.000	0.000
124	B	146	LYS	1	0.903	0.964	68.516	-0.023	-0.023	0.000	0.000	0.000	0.000
125	B	147	SER	0	-0.016	-0.014	65.550	0.001	0.001	0.000	0.000	0.000	0.000
126	B	148	VAL	0	-0.024	-0.005	62.153	0.000	0.000	0.000	0.000	0.000	0.000
127	B	149	SER	0	-0.032	-0.045	60.553	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	150	ASP	-1	-0.836	-0.905	59.770	0.035	0.035	0.000	0.000	0.000	0.000
129	B	151	TRP	0	0.031	-0.009	54.471	0.000	0.000	0.000	0.000	0.000	0.000
130	B	152	GLN	0	-0.011	-0.009	55.894	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	153	ALA	0	0.021	0.019	57.874	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	154	ILE	0	0.007	-0.007	54.499	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	155	GLN	0	0.000	-0.021	51.080	0.001	0.001	0.000	0.000	0.000	0.000
134	B	156	ALA	0	-0.028	-0.018	54.817	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	157	VAL	0	-0.007	0.011	55.866	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	158	MET	0	-0.090	-0.030	51.629	0.000	0.000	0.000	0.000	0.000	0.000
137	B	159	GLN	0	-0.054	-0.033	52.210	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	160	TYR	0	-0.030	-0.038	49.678	0.000	0.000	0.000	0.000	0.000	0.000
139	B	161	VAL	0	-0.005	-0.015	51.992	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	162	GLU	-1	-0.832	-0.891	46.728	-0.010	-0.010	0.000	0.000	0.000	0.000
141	B	163	GLU	-1	-0.920	-0.962	49.546	-0.004	-0.004	0.000	0.000	0.000	0.000
142	B	164	SER	0	-0.030	-0.012	50.217	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	185	SER	0	0.038	0.013	52.918	0.000	0.000	0.000	0.000	0.000	0.000
144	B	186	PRO	0	-0.049	-0.028	51.426	0.000	0.000	0.000	0.000	0.000	0.000
145	B	187	LYS	1	0.969	0.992	46.056	0.015	0.015	0.000	0.000	0.000	0.000
146	B	188	LYS	1	0.988	0.990	50.461	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	189	PHE	0	-0.046	-0.020	47.012	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	190	GLN	0	0.062	0.044	48.471	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	191	PHE	0	0.042	0.018	45.237	0.001	0.001	0.000	0.000	0.000	0.000
150	B	192	PHE	0	-0.032	0.007	46.670	0.000	0.000	0.000	0.000	0.000	0.000
151	B	193	VAL	0	0.018	0.009	48.032	0.004	0.004	0.000	0.000	0.000	0.000
152	B	194	ASP	-1	-0.847	-0.942	47.553	0.060	0.060	0.000	0.000	0.000	0.000
153	B	195	PRO	0	0.023	0.002	49.684	0.001	0.001	0.000	0.000	0.000	0.000
154	B	196	THR	0	-0.003	0.006	48.902	0.001	0.001	0.000	0.000	0.000	0.000
155	B	197	GLU	-1	-0.842	-0.868	46.124	0.073	0.073	0.000	0.000	0.000	0.000
156	B	198	TYR	0	-0.013	-0.023	49.918	0.001	0.001	0.000	0.000	0.000	0.000
157	B	199	ILE	0	-0.011	0.005	53.506	0.000	0.000	0.000	0.000	0.000	0.000
158	B	200	LEU	0	-0.041	-0.013	48.859	0.000	0.000	0.000	0.000	0.000	0.000
159	B	201	GLY	0	0.080	0.046	52.637	0.001	0.001	0.000	0.000	0.000	0.000
160	B	202	LEU	0	0.010	0.012	53.615	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	203	SER	0	-0.084	-0.044	54.868	0.000	0.000	0.000	0.000	0.000	0.000
162	B	204	ASP	-1	-0.801	-0.891	52.959	0.065	0.065	0.000	0.000	0.000	0.000
163	B	205	LEU	0	0.011	0.014	56.532	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	206	THR	0	-0.035	-0.041	59.663	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	207	GLY	0	-0.011	-0.011	59.228	0.000	0.000	0.000	0.000	0.000	0.000
166	B	208	GLU	-1	-0.825	-0.915	58.248	0.052	0.052	0.000	0.000	0.000	0.000
167	B	209	LEU	0	0.034	0.029	61.653	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	210	MET	0	-0.056	-0.018	61.317	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	211	ARG	1	0.907	0.943	57.874	-0.057	-0.057	0.000	0.000	0.000	0.000
170	B	212	ARG	1	0.853	0.929	64.448	-0.035	-0.035	0.000	0.000	0.000	0.000
171	B	213	CYS	0	-0.027	0.018	67.125	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	214	ILE	0	-0.028	-0.023	65.537	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	215	ASN	0	0.019	-0.008	65.162	0.000	0.000	0.000	0.000	0.000	0.000
174	B	216	SER	0	0.002	0.007	69.250	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	217	LEU	0	-0.008	0.004	72.229	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	218	GLY	0	-0.041	-0.024	72.287	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	219	SER	0	-0.043	-0.028	72.797	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	220	GLY	0	-0.050	-0.029	74.857	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	221	ASP	-1	-0.847	-0.882	74.956	0.030	0.030	0.000	0.000	0.000	0.000
180	B	222	THR	0	0.000	-0.047	75.753	0.001	0.001	0.000	0.000	0.000	0.000
181	B	223	ASP	-1	-0.921	-0.952	77.490	0.029	0.029	0.000	0.000	0.000	0.000
182	B	224	THR	0	0.057	0.019	71.841	0.000	0.000	0.000	0.000	0.000	0.000
183	B	225	CYS	0	-0.081	-0.043	72.597	0.001	0.001	0.000	0.000	0.000	0.000
184	B	226	LEU	0	-0.036	-0.033	73.071	0.001	0.001	0.000	0.000	0.000	0.000
185	B	227	ASP	-1	-0.865	-0.904	73.167	0.032	0.032	0.000	0.000	0.000	0.000
186	B	228	THR	0	-0.023	-0.026	68.615	0.001	0.001	0.000	0.000	0.000	0.000
187	B	229	CYS	0	-0.076	-0.035	69.248	0.002	0.002	0.000	0.000	0.000	0.000
188	B	230	LYS	1	1.016	1.003	70.728	-0.031	-0.031	0.000	0.000	0.000	0.000
189	B	231	ALA	0	0.048	0.042	67.960	0.000	0.000	0.000	0.000	0.000	0.000
190	B	232	LEU	0	-0.040	-0.029	64.367	0.002	0.002	0.000	0.000	0.000	0.000
191	B	233	GLN	0	-0.068	-0.064	66.751	0.000	0.000	0.000	0.000	0.000	0.000
192	B	234	HIS	0	-0.039	-0.019	68.766	0.000	0.000	0.000	0.000	0.000	0.000
193	B	235	PHE	0	0.027	0.009	62.956	0.001	0.001	0.000	0.000	0.000	0.000
194	B	236	TYR	0	-0.018	-0.018	62.745	0.001	0.001	0.000	0.000	0.000	0.000
195	B	237	SER	0	0.012	-0.001	64.654	0.001	0.001	0.000	0.000	0.000	0.000
196	B	238	GLY	0	0.026	0.026	64.768	0.000	0.000	0.000	0.000	0.000	0.000
197	B	239	TYR	0	-0.038	-0.043	57.086	0.001	0.001	0.000	0.000	0.000	0.000
198	B	240	ILE	0	-0.066	-0.029	60.951	0.002	0.002	0.000	0.000	0.000	0.000
199	B	241	SER	0	-0.083	-0.040	63.058	0.000	0.000	0.000	0.000	0.000	0.000
200	B	242	LEU	0	-0.027	-0.010	57.515	0.000	0.000	0.000	0.000	0.000	0.000
201	B	243	ASN	0	0.018	0.018	59.203	0.003	0.003	0.000	0.000	0.000	0.000
202	B	244	CYS	0	-0.021	-0.021	53.770	0.000	0.000	0.000	0.000	0.000	0.000
203	B	245	GLN	0	0.042	0.016	52.156	0.006	0.006	0.000	0.000	0.000	0.000
204	B	246	ARG	1	0.935	0.956	45.275	-0.099	-0.099	0.000	0.000	0.000	0.000
205	B	247	ALA	0	0.074	0.057	48.707	0.004	0.004	0.000	0.000	0.000	0.000
206	B	248	ARG	1	0.958	0.961	44.923	-0.117	-0.117	0.000	0.000	0.000	0.000
207	B	249	GLU	-1	-0.932	-0.965	46.289	0.090	0.090	0.000	0.000	0.000	0.000
208	B	250	LEU	0	0.071	0.032	49.571	-0.001	-0.001	0.000	0.000	0.000	0.000
209	B	251	TRP	0	0.038	0.018	52.932	0.000	0.000	0.000	0.000	0.000	0.000
210	B	252	ARG	1	0.949	0.960	46.426	-0.101	-0.101	0.000	0.000	0.000	0.000
211	B	253	LYS	1	0.884	0.954	51.009	-0.073	-0.073	0.000	0.000	0.000	0.000
212	B	254	ILE	0	0.048	0.025	55.180	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	255	THR	0	-0.013	0.000	56.654	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	256	THR	0	-0.047	-0.031	55.737	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	257	MET	0	-0.034	0.006	58.411	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	258	LYS	1	0.988	1.001	60.880	-0.057	-0.057	0.000	0.000	0.000	0.000
217	B	259	GLN	0	-0.018	-0.024	61.262	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	260	SER	0	-0.018	-0.009	61.197	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	261	VAL	0	0.019	0.027	63.910	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	262	LEU	0	0.016	0.006	66.214	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	263	LYS	1	0.928	0.979	62.148	-0.061	-0.061	0.000	0.000	0.000	0.000
222	B	264	ALA	0	0.047	0.025	68.014	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	265	GLU	-1	-0.817	-0.906	69.741	0.043	0.043	0.000	0.000	0.000	0.000
224	B	266	ASN	0	-0.096	-0.071	71.217	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	267	VAL	0	0.014	0.019	70.612	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	268	CYS	0	0.016	0.017	73.539	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	269	TYR	0	-0.003	0.009	75.903	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	270	ASN	0	0.003	-0.013	74.841	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	271	VAL	0	0.056	0.027	76.910	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	272	LYS	1	0.912	0.963	79.454	-0.032	-0.032	0.000	0.000	0.000	0.000
231	B	273	VAL	0	-0.064	-0.028	80.827	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	274	ARG	1	0.879	0.940	79.067	-0.040	-0.040	0.000	0.000	0.000	0.000
233	B	275	GLY	0	0.040	0.042	82.554	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	276	GLY	0	0.042	-0.004	79.734	0.001	0.001	0.000	0.000	0.000	0.000
235	B	277	GLU	-1	-0.936	-0.970	79.000	0.032	0.032	0.000	0.000	0.000	0.000
236	B	278	ALA	0	-0.006	-0.003	79.546	0.001	0.001	0.000	0.000	0.000	0.000
237	B	279	ALA	0	-0.050	-0.021	76.952	0.001	0.001	0.000	0.000	0.000	0.000
238	B	280	LYS	1	0.912	0.962	74.988	-0.032	-0.032	0.000	0.000	0.000	0.000
239	B	281	TRP	0	-0.050	-0.021	74.346	0.001	0.001	0.000	0.000	0.000	0.000
240	B	282	GLY	0	-0.022	0.010	72.466	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:23:GLN)