FMO DATABASE

FMODB ID: 537LZ

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	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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3009005.303876
FMO2-HF: Nuclear repulsion	2909717.108989
FMO2-HF: Total energy	-99288.194887
FMO2-MP2: Total energy	-99574.636816

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.
-5.605	-3.694	-0.005	-0.973	-0.933	0.002

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 : -0.014 / q_NPA : -0.016

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	-0.832	-0.888	3.596	-5.784	-3.873	-0.005	-0.973	-0.933	0.002
4	B	26	GLU	-1	-0.816	-0.897	6.240	-0.440	-0.440	0.000	0.000	0.000	0.000
5	B	27	ASP	-1	-0.896	-0.938	9.865	-0.880	-0.880	0.000	0.000	0.000	0.000
6	B	28	SER	0	-0.021	-0.033	6.696	0.244	0.244	0.000	0.000	0.000	0.000
7	B	29	PRO	0	-0.001	-0.002	9.077	0.170	0.170	0.000	0.000	0.000	0.000
8	B	30	ILE	0	0.029	0.014	8.482	0.022	0.022	0.000	0.000	0.000	0.000
9	B	31	VAL	0	0.016	0.012	8.048	0.138	0.138	0.000	0.000	0.000	0.000
10	B	32	GLN	0	-0.020	-0.017	11.243	0.181	0.181	0.000	0.000	0.000	0.000
11	B	33	GLN	0	-0.049	-0.026	14.425	0.064	0.064	0.000	0.000	0.000	0.000
12	B	34	PHE	0	0.009	-0.007	13.276	0.049	0.049	0.000	0.000	0.000	0.000
13	B	35	ARG	1	0.806	0.875	11.333	0.714	0.714	0.000	0.000	0.000	0.000
14	B	36	ILE	0	0.000	0.014	16.500	0.023	0.023	0.000	0.000	0.000	0.000
15	B	37	TYR	0	0.027	0.009	17.034	0.028	0.028	0.000	0.000	0.000	0.000
16	B	38	SER	0	-0.046	-0.012	17.664	0.006	0.006	0.000	0.000	0.000	0.000
17	B	39	ASN	0	0.022	-0.001	19.695	0.001	0.001	0.000	0.000	0.000	0.000
18	B	40	GLU	-1	-0.914	-0.965	22.330	0.007	0.007	0.000	0.000	0.000	0.000
19	B	41	LEU	0	-0.046	-0.027	20.935	0.014	0.014	0.000	0.000	0.000	0.000
20	B	42	ILE	0	0.003	0.011	21.143	0.008	0.008	0.000	0.000	0.000	0.000
21	B	43	MET	0	0.002	0.005	25.137	0.004	0.004	0.000	0.000	0.000	0.000
22	B	44	LYS	1	0.884	0.947	27.684	-0.047	-0.047	0.000	0.000	0.000	0.000
23	B	45	HIS	0	0.000	-0.004	27.291	0.014	0.014	0.000	0.000	0.000	0.000
24	B	46	ASP	-1	-0.871	-0.953	28.400	-0.046	-0.046	0.000	0.000	0.000	0.000
25	B	47	ARG	1	0.778	0.884	30.749	0.017	0.017	0.000	0.000	0.000	0.000
26	B	48	HIS	0	-0.028	-0.025	31.894	0.007	0.007	0.000	0.000	0.000	0.000
27	B	49	GLU	-1	-0.735	-0.843	32.101	0.014	0.014	0.000	0.000	0.000	0.000
28	B	50	ARG	1	0.828	0.901	32.372	0.031	0.031	0.000	0.000	0.000	0.000
29	B	51	ILE	0	-0.007	0.000	36.719	0.001	0.001	0.000	0.000	0.000	0.000
30	B	52	VAL	0	0.027	0.014	36.096	0.002	0.002	0.000	0.000	0.000	0.000
31	B	53	LYS	1	0.765	0.869	38.163	0.008	0.008	0.000	0.000	0.000	0.000
32	B	54	LEU	0	0.024	0.008	39.946	0.001	0.001	0.000	0.000	0.000	0.000
33	B	55	SER	0	0.010	0.010	41.834	0.001	0.001	0.000	0.000	0.000	0.000
34	B	56	ARG	1	0.788	0.866	35.880	-0.013	-0.013	0.000	0.000	0.000	0.000
35	B	57	ASP	-1	-0.817	-0.888	43.756	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	58	ILE	0	-0.008	0.003	45.991	0.000	0.000	0.000	0.000	0.000	0.000
37	B	59	THR	0	-0.016	-0.011	46.074	0.002	0.002	0.000	0.000	0.000	0.000
38	B	60	ILE	0	-0.046	-0.024	45.606	0.001	0.001	0.000	0.000	0.000	0.000
39	B	61	GLU	-1	-0.812	-0.886	49.567	0.003	0.003	0.000	0.000	0.000	0.000
40	B	62	SER	0	0.019	-0.010	51.457	0.000	0.000	0.000	0.000	0.000	0.000
41	B	63	LYS	1	0.879	0.952	49.247	-0.023	-0.023	0.000	0.000	0.000	0.000
42	B	64	ARG	1	0.837	0.920	50.653	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	65	ILE	0	0.011	0.009	55.413	0.000	0.000	0.000	0.000	0.000	0.000
44	B	66	ILE	0	0.026	0.016	55.261	0.000	0.000	0.000	0.000	0.000	0.000
45	B	67	PHE	0	-0.056	-0.031	58.349	0.000	0.000	0.000	0.000	0.000	0.000
46	B	68	LEU	0	0.000	0.005	60.173	0.000	0.000	0.000	0.000	0.000	0.000
47	B	69	LEU	0	0.005	0.015	60.618	0.000	0.000	0.000	0.000	0.000	0.000
48	B	70	HIS	0	-0.063	-0.031	60.812	0.000	0.000	0.000	0.000	0.000	0.000
49	B	71	SER	0	-0.089	-0.038	64.637	0.000	0.000	0.000	0.000	0.000	0.000
50	B	72	ILE	0	-0.025	0.015	67.092	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	73	ASP	-1	-0.795	-0.902	69.481	0.011	0.011	0.000	0.000	0.000	0.000
52	B	74	SER	0	0.033	-0.008	72.872	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	75	ARG	1	0.857	0.925	73.904	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	76	LYS	1	0.904	0.935	75.310	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	77	GLN	0	-0.033	-0.024	75.852	0.000	0.000	0.000	0.000	0.000	0.000
56	B	78	ASN	0	-0.047	-0.039	69.898	0.000	0.000	0.000	0.000	0.000	0.000
57	B	79	LYS	1	0.859	0.932	70.790	-0.010	-0.010	0.000	0.000	0.000	0.000
58	B	80	GLU	-1	-0.823	-0.915	70.063	0.004	0.004	0.000	0.000	0.000	0.000
59	B	81	LYS	1	0.765	0.872	69.561	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	82	VAL	0	0.011	0.010	65.298	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	83	LEU	0	0.025	0.015	65.243	0.000	0.000	0.000	0.000	0.000	0.000
62	B	84	GLU	-1	-0.808	-0.889	65.213	0.000	0.000	0.000	0.000	0.000	0.000
63	B	85	GLU	-1	-0.877	-0.924	61.878	0.001	0.001	0.000	0.000	0.000	0.000
64	B	86	ALA	0	0.021	0.004	60.943	0.000	0.000	0.000	0.000	0.000	0.000
65	B	87	ARG	1	0.900	0.930	60.220	-0.006	-0.006	0.000	0.000	0.000	0.000
66	B	88	GLN	0	-0.038	-0.014	60.393	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	89	ARG	1	0.753	0.844	56.355	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	90	LEU	0	0.024	0.006	55.879	0.000	0.000	0.000	0.000	0.000	0.000
69	B	91	ASN	0	0.031	0.005	55.718	0.001	0.001	0.000	0.000	0.000	0.000
70	B	92	LYS	1	0.955	0.987	52.627	0.007	0.007	0.000	0.000	0.000	0.000
71	B	93	LEU	0	-0.018	-0.009	50.499	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	94	ILE	0	0.011	0.015	51.086	0.000	0.000	0.000	0.000	0.000	0.000
73	B	95	ALA	0	0.021	0.014	51.799	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	96	VAL	0	-0.034	-0.012	48.610	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	97	ASN	0	-0.003	-0.003	46.877	-0.002	-0.002	0.000	0.000	0.000	0.000
76	B	98	PHE	0	0.047	0.013	46.331	0.000	0.000	0.000	0.000	0.000	0.000
77	B	99	ARG	1	0.785	0.878	47.170	0.018	0.018	0.000	0.000	0.000	0.000
78	B	100	ALA	0	-0.003	-0.007	43.717	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	101	VAL	0	-0.010	-0.014	42.137	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	102	ALA	0	0.001	-0.005	42.498	0.001	0.001	0.000	0.000	0.000	0.000
81	B	103	LEU	0	-0.044	-0.022	42.301	0.000	0.000	0.000	0.000	0.000	0.000
82	B	104	GLU	-1	-0.820	-0.863	36.367	-0.027	-0.027	0.000	0.000	0.000	0.000
83	B	105	LEU	0	-0.021	-0.031	38.370	0.001	0.001	0.000	0.000	0.000	0.000
84	B	106	ARG	1	0.768	0.891	40.494	0.022	0.022	0.000	0.000	0.000	0.000
85	B	107	ASP	-1	-0.900	-0.933	38.698	-0.017	-0.017	0.000	0.000	0.000	0.000
86	B	108	GLN	0	-0.055	-0.032	34.665	0.001	0.001	0.000	0.000	0.000	0.000
87	B	109	ASP	-1	-0.791	-0.890	37.484	0.038	0.038	0.000	0.000	0.000	0.000
88	B	110	VAL	0	0.051	0.018	38.523	0.001	0.001	0.000	0.000	0.000	0.000
89	B	111	TYR	0	-0.057	-0.038	40.820	0.002	0.002	0.000	0.000	0.000	0.000
90	B	112	GLN	0	-0.014	0.004	32.691	0.010	0.010	0.000	0.000	0.000	0.000
91	B	113	PHE	0	0.004	0.002	33.051	0.004	0.004	0.000	0.000	0.000	0.000
92	B	114	ARG	1	0.980	1.003	37.656	-0.051	-0.051	0.000	0.000	0.000	0.000
93	B	115	SER	0	-0.030	-0.014	36.302	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	116	SER	0	-0.013	-0.010	37.187	0.000	0.000	0.000	0.000	0.000	0.000
95	B	117	TYR	0	-0.003	-0.032	39.039	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	118	SER	0	-0.085	-0.039	42.778	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	119	PRO	0	0.017	-0.003	42.734	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	120	GLY	0	0.050	0.032	45.264	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	121	LEU	0	-0.005	-0.011	46.861	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	122	GLN	0	-0.011	-0.022	47.569	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	123	GLU	-1	-0.817	-0.912	49.864	0.023	0.023	0.000	0.000	0.000	0.000
102	B	124	PHE	0	0.020	0.003	51.082	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	125	ILE	0	0.002	0.004	52.167	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	126	GLN	0	-0.026	0.005	53.749	0.000	0.000	0.000	0.000	0.000	0.000
105	B	127	ALA	0	-0.011	-0.019	55.602	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	128	TYR	0	-0.051	-0.031	56.932	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	129	THR	0	-0.017	-0.041	58.435	0.000	0.000	0.000	0.000	0.000	0.000
108	B	130	TYR	0	-0.012	-0.019	60.200	0.000	0.000	0.000	0.000	0.000	0.000
109	B	131	MET	0	0.020	0.022	60.926	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	132	GLU	-1	-0.781	-0.860	62.816	0.010	0.010	0.000	0.000	0.000	0.000
111	B	133	TYR	0	-0.042	-0.051	64.659	0.000	0.000	0.000	0.000	0.000	0.000
112	B	134	LEU	0	0.021	0.001	64.791	0.000	0.000	0.000	0.000	0.000	0.000
113	B	135	CYS	0	-0.103	-0.040	66.896	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	136	HIS	0	-0.066	-0.037	69.403	0.000	0.000	0.000	0.000	0.000	0.000
115	B	137	GLU	-1	-0.740	-0.834	70.248	0.014	0.014	0.000	0.000	0.000	0.000
116	B	138	ASP	-1	-0.844	-0.904	72.387	0.009	0.009	0.000	0.000	0.000	0.000
117	B	139	ALA	0	-0.012	-0.001	74.289	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	140	GLU	-1	-0.867	-0.913	76.011	0.007	0.007	0.000	0.000	0.000	0.000
119	B	141	GLY	0	0.026	0.007	78.592	0.000	0.000	0.000	0.000	0.000	0.000
120	B	142	GLU	-1	-0.836	-0.902	76.907	0.008	0.008	0.000	0.000	0.000	0.000
121	B	143	ASN	0	-0.037	-0.025	72.675	0.001	0.001	0.000	0.000	0.000	0.000
122	B	144	GLU	-1	-0.870	-0.936	73.213	0.012	0.012	0.000	0.000	0.000	0.000
123	B	145	THR	0	-0.124	-0.072	74.050	0.001	0.001	0.000	0.000	0.000	0.000
124	B	146	LYS	1	0.786	0.912	69.165	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	147	SER	0	-0.008	-0.007	65.356	0.001	0.001	0.000	0.000	0.000	0.000
126	B	148	VAL	0	-0.003	0.003	61.915	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	149	SER	0	-0.011	-0.030	60.575	0.000	0.000	0.000	0.000	0.000	0.000
128	B	150	ASP	-1	-0.771	-0.856	59.490	0.018	0.018	0.000	0.000	0.000	0.000
129	B	151	TRP	0	0.041	0.007	54.236	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	152	GLN	0	-0.067	-0.048	55.693	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	153	ALA	0	0.013	0.006	57.722	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	154	ILE	0	0.021	-0.002	54.328	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	155	GLN	0	-0.038	-0.040	51.316	0.000	0.000	0.000	0.000	0.000	0.000
134	B	156	ALA	0	-0.015	-0.004	54.822	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	157	VAL	0	0.006	0.011	56.352	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	158	MET	0	-0.074	-0.011	51.651	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	159	GLN	0	-0.044	-0.029	52.111	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	160	TYR	0	-0.031	-0.040	49.307	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	161	VAL	0	-0.002	-0.010	51.663	0.001	0.001	0.000	0.000	0.000	0.000
140	B	162	GLU	-1	-0.764	-0.850	46.610	-0.025	-0.025	0.000	0.000	0.000	0.000
141	B	163	GLU	-1	-0.768	-0.850	49.510	-0.023	-0.023	0.000	0.000	0.000	0.000
142	B	164	SER	0	-0.033	-0.014	50.779	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	185	SER	0	0.012	0.003	53.120	0.001	0.001	0.000	0.000	0.000	0.000
144	B	186	PRO	0	-0.031	-0.023	51.033	0.000	0.000	0.000	0.000	0.000	0.000
145	B	187	LYS	1	0.950	0.987	45.026	0.027	0.027	0.000	0.000	0.000	0.000
146	B	188	LYS	1	0.944	0.961	50.362	0.002	0.002	0.000	0.000	0.000	0.000
147	B	189	PHE	0	-0.043	-0.030	46.930	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	190	GLN	0	0.047	0.036	48.363	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	191	PHE	0	0.027	0.015	44.864	0.000	0.000	0.000	0.000	0.000	0.000
150	B	192	PHE	0	-0.027	-0.002	46.223	0.000	0.000	0.000	0.000	0.000	0.000
151	B	193	VAL	0	0.008	0.009	48.034	0.002	0.002	0.000	0.000	0.000	0.000
152	B	194	ASP	-1	-0.763	-0.858	47.508	0.036	0.036	0.000	0.000	0.000	0.000
153	B	195	PRO	0	0.033	0.010	49.668	0.000	0.000	0.000	0.000	0.000	0.000
154	B	196	THR	0	-0.039	-0.033	48.645	0.001	0.001	0.000	0.000	0.000	0.000
155	B	197	GLU	-1	-0.826	-0.893	45.271	0.038	0.038	0.000	0.000	0.000	0.000
156	B	198	TYR	0	-0.010	-0.023	49.707	0.000	0.000	0.000	0.000	0.000	0.000
157	B	199	ILE	0	-0.008	0.003	53.351	0.000	0.000	0.000	0.000	0.000	0.000
158	B	200	LEU	0	-0.043	-0.007	48.647	0.001	0.001	0.000	0.000	0.000	0.000
159	B	201	GLY	0	0.073	0.048	52.493	0.000	0.000	0.000	0.000	0.000	0.000
160	B	202	LEU	0	-0.016	-0.003	53.411	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	203	SER	0	-0.065	-0.048	54.785	0.000	0.000	0.000	0.000	0.000	0.000
162	B	204	ASP	-1	-0.803	-0.882	53.117	0.033	0.033	0.000	0.000	0.000	0.000
163	B	205	LEU	0	0.022	0.031	56.449	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	206	THR	0	-0.030	-0.040	59.521	0.000	0.000	0.000	0.000	0.000	0.000
165	B	207	GLY	0	-0.010	-0.011	59.014	0.000	0.000	0.000	0.000	0.000	0.000
166	B	208	GLU	-1	-0.770	-0.870	57.832	0.022	0.022	0.000	0.000	0.000	0.000
167	B	209	LEU	0	0.029	0.022	61.671	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	210	MET	0	-0.037	-0.008	60.844	0.000	0.000	0.000	0.000	0.000	0.000
169	B	211	ARG	1	0.848	0.914	56.744	-0.026	-0.026	0.000	0.000	0.000	0.000
170	B	212	ARG	1	0.822	0.889	64.315	-0.014	-0.014	0.000	0.000	0.000	0.000
171	B	213	CYS	0	-0.035	0.016	66.966	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	214	ILE	0	0.012	0.001	65.364	0.000	0.000	0.000	0.000	0.000	0.000
173	B	215	ASN	0	-0.014	-0.012	64.893	0.000	0.000	0.000	0.000	0.000	0.000
174	B	216	SER	0	-0.011	-0.021	69.079	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	217	LEU	0	-0.009	-0.007	72.035	0.000	0.000	0.000	0.000	0.000	0.000
176	B	218	GLY	0	-0.011	-0.008	72.017	0.000	0.000	0.000	0.000	0.000	0.000
177	B	219	SER	0	-0.005	-0.008	73.025	0.000	0.000	0.000	0.000	0.000	0.000
178	B	220	GLY	0	-0.011	-0.017	74.959	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	221	ASP	-1	-0.817	-0.835	74.122	0.012	0.012	0.000	0.000	0.000	0.000
180	B	222	THR	0	0.012	-0.030	75.728	0.000	0.000	0.000	0.000	0.000	0.000
181	B	223	ASP	-1	-0.901	-0.945	76.749	0.014	0.014	0.000	0.000	0.000	0.000
182	B	224	THR	0	0.044	0.013	71.462	0.001	0.001	0.000	0.000	0.000	0.000
183	B	225	CYS	0	-0.071	-0.020	72.314	0.001	0.001	0.000	0.000	0.000	0.000
184	B	226	LEU	0	0.011	-0.001	72.845	0.001	0.001	0.000	0.000	0.000	0.000
185	B	227	ASP	-1	-0.798	-0.883	73.274	0.016	0.016	0.000	0.000	0.000	0.000
186	B	228	THR	0	0.019	-0.014	68.378	0.001	0.001	0.000	0.000	0.000	0.000
187	B	229	CYS	0	-0.076	-0.035	68.881	0.002	0.002	0.000	0.000	0.000	0.000
188	B	230	LYS	1	0.851	0.914	70.457	-0.015	-0.015	0.000	0.000	0.000	0.000
189	B	231	ALA	0	0.042	0.033	67.894	0.001	0.001	0.000	0.000	0.000	0.000
190	B	232	LEU	0	-0.047	-0.031	64.014	0.001	0.001	0.000	0.000	0.000	0.000
191	B	233	GLN	0	-0.041	-0.039	66.555	0.001	0.001	0.000	0.000	0.000	0.000
192	B	234	HIS	0	-0.042	-0.008	68.605	0.001	0.001	0.000	0.000	0.000	0.000
193	B	235	PHE	0	0.025	0.008	63.129	0.001	0.001	0.000	0.000	0.000	0.000
194	B	236	TYR	0	0.031	0.000	62.685	0.002	0.002	0.000	0.000	0.000	0.000
195	B	237	SER	0	-0.020	-0.028	64.526	0.001	0.001	0.000	0.000	0.000	0.000
196	B	238	GLY	0	0.017	0.025	64.839	0.000	0.000	0.000	0.000	0.000	0.000
197	B	239	TYR	0	-0.032	-0.049	56.867	0.001	0.001	0.000	0.000	0.000	0.000
198	B	240	ILE	0	-0.063	-0.029	60.790	0.002	0.002	0.000	0.000	0.000	0.000
199	B	241	SER	0	-0.036	-0.015	62.941	0.001	0.001	0.000	0.000	0.000	0.000
200	B	242	LEU	0	0.001	0.005	57.487	0.001	0.001	0.000	0.000	0.000	0.000
201	B	243	ASN	0	-0.025	-0.009	58.499	0.003	0.003	0.000	0.000	0.000	0.000
202	B	244	CYS	0	-0.047	-0.026	53.693	0.001	0.001	0.000	0.000	0.000	0.000
203	B	245	GLN	0	0.059	0.018	51.994	0.005	0.005	0.000	0.000	0.000	0.000
204	B	246	ARG	1	0.939	0.960	45.659	-0.077	-0.077	0.000	0.000	0.000	0.000
205	B	247	ALA	0	0.052	0.054	48.772	0.003	0.003	0.000	0.000	0.000	0.000
206	B	248	ARG	1	0.952	0.955	45.279	-0.079	-0.079	0.000	0.000	0.000	0.000
207	B	249	GLU	-1	-0.807	-0.874	46.696	0.054	0.054	0.000	0.000	0.000	0.000
208	B	250	LEU	0	0.068	0.034	49.556	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	251	TRP	0	0.016	0.012	52.840	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	252	ARG	1	0.851	0.904	45.657	-0.061	-0.061	0.000	0.000	0.000	0.000
211	B	253	LYS	1	0.858	0.935	50.787	-0.038	-0.038	0.000	0.000	0.000	0.000
212	B	254	ILE	0	0.033	0.011	54.846	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	255	THR	0	-0.028	-0.024	56.322	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	256	THR	0	-0.065	-0.046	55.373	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	257	MET	0	-0.022	0.011	58.013	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	258	LYS	1	0.939	0.976	60.530	-0.036	-0.036	0.000	0.000	0.000	0.000
217	B	259	GLN	0	0.006	-0.014	61.046	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	260	SER	0	-0.021	-0.010	60.944	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	261	VAL	0	0.014	0.020	63.637	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	262	LEU	0	0.024	0.020	65.647	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	263	LYS	1	0.920	0.969	61.800	-0.032	-0.032	0.000	0.000	0.000	0.000
222	B	264	ALA	0	0.063	0.036	67.885	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	265	GLU	-1	-0.799	-0.907	69.710	0.026	0.026	0.000	0.000	0.000	0.000
224	B	266	ASN	0	-0.074	-0.047	70.691	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	267	VAL	0	0.014	0.025	70.570	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	268	CYS	0	-0.009	0.008	73.329	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	269	TYR	0	-0.006	-0.009	75.748	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	270	ASN	0	-0.006	-0.016	74.728	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	271	VAL	0	0.059	0.026	76.768	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	272	LYS	1	0.905	0.966	79.308	-0.017	-0.017	0.000	0.000	0.000	0.000
231	B	273	VAL	0	-0.075	-0.046	80.723	0.000	0.000	0.000	0.000	0.000	0.000
232	B	274	ARG	1	0.864	0.932	78.735	-0.021	-0.021	0.000	0.000	0.000	0.000
233	B	275	GLY	0	0.031	0.036	82.382	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	276	GLY	0	0.045	0.005	79.426	0.001	0.001	0.000	0.000	0.000	0.000
235	B	277	GLU	-1	-0.835	-0.918	78.774	0.014	0.014	0.000	0.000	0.000	0.000
236	B	278	ALA	0	-0.024	-0.017	79.138	0.000	0.000	0.000	0.000	0.000	0.000
237	B	279	ALA	0	-0.029	-0.003	76.593	0.001	0.001	0.000	0.000	0.000	0.000
238	B	280	LYS	1	0.805	0.900	74.766	-0.013	-0.013	0.000	0.000	0.000	0.000
239	B	281	TRP	0	-0.063	-0.027	74.345	0.000	0.000	0.000	0.000	0.000	0.000
240	B	282	GLY	0	-0.034	0.000	72.267	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)