FMO DATABASE

FMODB ID: 2NRJR

Calculation Name: 3U0J-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U0J

Chain ID: B

ChEMBL ID:

UniProt ID: Q88A91

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	236
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3044188.812182
FMO2-HF: Nuclear repulsion	2948516.614171
FMO2-HF: Total energy	-95672.198011
FMO2-MP2: Total energy	-95948.880507

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:29:GLU)

Summations of interaction energy for fragment #1(B:29: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.
140.776	144.312	0.91	-1.25	-3.195	0.006

Interaction energy analysis for fragmet #1(B:29:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.984 / q_NPA : -1.002

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	31	HIS	0	-0.002	0.000	3.777	-0.177	1.569	-0.020	-0.601	-1.125	0.004
4	B	32	TYR	0	-0.082	-0.089	5.790	-6.584	-6.557	-0.001	-0.001	-0.025	0.000
5	B	33	SER	0	0.005	-0.007	8.338	1.176	1.176	0.000	0.000	0.000	0.000
6	B	34	THR	0	-0.025	-0.011	9.856	-1.720	-1.720	0.000	0.000	0.000	0.000
7	B	35	GLY	0	0.000	-0.025	12.292	-1.200	-1.200	0.000	0.000	0.000	0.000
8	B	36	GLN	0	-0.025	-0.008	14.359	-1.427	-1.427	0.000	0.000	0.000	0.000
9	B	37	ASP	-1	-0.771	-0.890	10.854	27.990	27.990	0.000	0.000	0.000	0.000
10	B	38	ARG	1	0.881	0.945	13.816	-21.538	-21.538	0.000	0.000	0.000	0.000
11	B	39	HIS	0	-0.009	-0.001	17.128	-1.394	-1.394	0.000	0.000	0.000	0.000
12	B	40	ASP	-1	-0.883	-0.936	15.546	18.511	18.511	0.000	0.000	0.000	0.000
13	B	41	PHE	0	-0.017	-0.021	17.405	-0.944	-0.944	0.000	0.000	0.000	0.000
14	B	42	TYR	0	-0.044	-0.043	19.166	-0.692	-0.692	0.000	0.000	0.000	0.000
15	B	43	ARG	1	0.930	0.951	22.084	-12.965	-12.965	0.000	0.000	0.000	0.000
16	B	44	PHE	0	-0.068	-0.026	20.388	-0.551	-0.551	0.000	0.000	0.000	0.000
17	B	45	ALA	0	0.035	-0.003	22.400	-0.555	-0.555	0.000	0.000	0.000	0.000
18	B	46	ALA	0	-0.036	-0.016	24.295	-0.561	-0.561	0.000	0.000	0.000	0.000
19	B	47	ARG	1	0.876	0.933	22.768	-13.496	-13.496	0.000	0.000	0.000	0.000
20	B	48	LEU	0	-0.047	0.002	23.936	-0.214	-0.214	0.000	0.000	0.000	0.000
21	B	49	HIS	0	0.001	0.012	28.062	-0.486	-0.486	0.000	0.000	0.000	0.000
22	B	50	VAL	0	0.021	-0.007	30.635	0.260	0.260	0.000	0.000	0.000	0.000
23	B	51	ASP	-1	-0.879	-0.946	32.575	8.435	8.435	0.000	0.000	0.000	0.000
24	B	52	ALA	0	0.008	0.003	35.040	-0.056	-0.056	0.000	0.000	0.000	0.000
25	B	53	GLN	0	-0.091	-0.033	38.379	-0.322	-0.322	0.000	0.000	0.000	0.000
26	B	54	CYS	0	-0.042	-0.013	35.409	-0.063	-0.063	0.000	0.000	0.000	0.000
27	B	55	PHE	0	-0.050	-0.026	36.796	-0.106	-0.106	0.000	0.000	0.000	0.000
28	B	56	GLY	0	0.044	0.018	33.994	0.207	0.207	0.000	0.000	0.000	0.000
29	B	57	LEU	0	-0.038	-0.005	30.864	-0.090	-0.090	0.000	0.000	0.000	0.000
30	B	58	SER	0	0.010	0.004	30.417	0.407	0.407	0.000	0.000	0.000	0.000
31	B	59	ILE	0	0.051	0.015	23.709	0.159	0.159	0.000	0.000	0.000	0.000
32	B	60	ASP	-1	-0.815	-0.871	27.514	11.132	11.132	0.000	0.000	0.000	0.000
33	B	61	ASP	-1	-0.785	-0.901	29.785	9.645	9.645	0.000	0.000	0.000	0.000
34	B	62	LEU	0	-0.078	-0.035	25.908	0.072	0.072	0.000	0.000	0.000	0.000
35	B	63	MET	0	-0.077	-0.023	22.267	0.317	0.317	0.000	0.000	0.000	0.000
36	B	64	ASP	-1	-0.912	-0.934	26.690	10.101	10.101	0.000	0.000	0.000	0.000
37	B	65	LYS	1	1.009	1.007	28.686	-10.726	-10.726	0.000	0.000	0.000	0.000
38	B	66	PHE	0	-0.058	-0.043	24.471	0.027	0.027	0.000	0.000	0.000	0.000
39	B	67	SER	0	-0.073	-0.034	25.218	0.473	0.473	0.000	0.000	0.000	0.000
40	B	68	ASP	-1	-0.820	-0.888	26.990	9.672	9.672	0.000	0.000	0.000	0.000
41	B	69	LYS	1	0.877	0.925	29.266	-8.954	-8.954	0.000	0.000	0.000	0.000
42	B	70	HIS	0	-0.061	-0.043	30.317	-0.166	-0.166	0.000	0.000	0.000	0.000
43	B	71	PHE	0	0.052	0.036	23.867	-0.052	-0.052	0.000	0.000	0.000	0.000
44	B	72	ARG	1	0.815	0.884	21.762	-13.728	-13.728	0.000	0.000	0.000	0.000
45	B	73	ALA	0	-0.065	-0.026	26.682	0.048	0.048	0.000	0.000	0.000	0.000
46	B	74	GLU	-1	-0.963	-0.977	29.901	9.461	9.461	0.000	0.000	0.000	0.000
47	B	75	HIS	1	0.857	0.938	25.563	-11.238	-11.238	0.000	0.000	0.000	0.000
48	B	76	PRO	0	0.042	0.013	24.857	0.520	0.520	0.000	0.000	0.000	0.000
49	B	77	GLU	-1	-0.826	-0.912	21.014	13.101	13.101	0.000	0.000	0.000	0.000
50	B	78	TYR	0	0.004	-0.015	20.014	0.932	0.932	0.000	0.000	0.000	0.000
51	B	79	ARG	1	0.884	0.950	21.316	-13.001	-13.001	0.000	0.000	0.000	0.000
52	B	80	ASP	-1	-0.950	-0.977	17.250	15.840	15.840	0.000	0.000	0.000	0.000
53	B	81	VAL	0	-0.001	0.015	16.732	1.282	1.282	0.000	0.000	0.000	0.000
54	B	82	TYR	0	-0.012	-0.012	15.356	-0.787	-0.787	0.000	0.000	0.000	0.000
55	B	83	PRO	0	0.050	0.014	19.147	0.110	0.110	0.000	0.000	0.000	0.000
56	B	84	GLU	-1	-0.822	-0.937	18.575	15.529	15.529	0.000	0.000	0.000	0.000
57	B	85	GLU	-1	-0.740	-0.834	14.051	21.900	21.900	0.000	0.000	0.000	0.000
58	B	86	CYS	0	-0.023	-0.002	18.134	-0.107	-0.107	0.000	0.000	0.000	0.000
59	B	87	SER	0	0.016	-0.008	21.347	-0.583	-0.583	0.000	0.000	0.000	0.000
60	B	88	ALA	0	0.024	0.016	17.963	-0.402	-0.402	0.000	0.000	0.000	0.000
61	B	89	ILE	0	-0.007	-0.008	18.256	-0.204	-0.204	0.000	0.000	0.000	0.000
62	B	90	TYR	0	0.015	0.010	20.432	-0.537	-0.537	0.000	0.000	0.000	0.000
63	B	91	MET	0	-0.037	-0.027	22.714	-0.155	-0.155	0.000	0.000	0.000	0.000
64	B	92	HIS	0	-0.021	-0.003	19.071	-0.183	-0.183	0.000	0.000	0.000	0.000
65	B	93	THR	0	-0.055	-0.025	22.167	-0.267	-0.267	0.000	0.000	0.000	0.000
66	B	94	ALA	0	0.024	0.039	24.659	-0.471	-0.471	0.000	0.000	0.000	0.000
67	B	95	GLN	0	-0.011	-0.010	27.191	0.283	0.283	0.000	0.000	0.000	0.000
68	B	96	ASP	-1	-0.822	-0.907	29.830	9.728	9.728	0.000	0.000	0.000	0.000
69	B	97	TYR	0	0.010	-0.008	26.649	-0.039	-0.039	0.000	0.000	0.000	0.000
70	B	98	SER	0	-0.017	-0.003	27.549	0.113	0.113	0.000	0.000	0.000	0.000
71	B	99	SER	0	-0.015	-0.019	25.379	-0.278	-0.278	0.000	0.000	0.000	0.000
72	B	100	HIS	0	-0.092	-0.067	27.340	-0.382	-0.382	0.000	0.000	0.000	0.000
73	B	101	LEU	0	0.047	0.035	30.818	-0.035	-0.035	0.000	0.000	0.000	0.000
74	B	102	VAL	0	-0.035	-0.032	34.387	-0.044	-0.044	0.000	0.000	0.000	0.000
75	B	103	ARG	1	0.859	0.919	36.850	-7.687	-7.687	0.000	0.000	0.000	0.000
76	B	104	GLY	0	-0.010	0.003	39.649	0.038	0.038	0.000	0.000	0.000	0.000
77	B	105	GLU	-1	-0.842	-0.922	37.468	8.022	8.022	0.000	0.000	0.000	0.000
78	B	106	ILE	0	0.009	0.025	31.792	0.097	0.097	0.000	0.000	0.000	0.000
79	B	107	GLY	0	-0.024	-0.018	31.781	-0.178	-0.178	0.000	0.000	0.000	0.000
80	B	108	THR	0	-0.050	-0.031	27.422	-0.209	-0.209	0.000	0.000	0.000	0.000
81	B	109	PRO	0	0.052	0.027	27.351	0.280	0.280	0.000	0.000	0.000	0.000
82	B	110	LEU	0	0.067	0.026	21.629	0.215	0.215	0.000	0.000	0.000	0.000
83	B	111	TYR	0	-0.009	-0.016	21.668	0.469	0.469	0.000	0.000	0.000	0.000
84	B	112	ARG	1	0.891	0.951	21.887	-10.614	-10.614	0.000	0.000	0.000	0.000
85	B	113	GLU	-1	-0.869	-0.899	22.778	12.750	12.750	0.000	0.000	0.000	0.000
86	B	114	VAL	0	0.028	0.012	17.275	0.361	0.361	0.000	0.000	0.000	0.000
87	B	115	ASN	0	0.038	0.002	18.647	1.202	1.202	0.000	0.000	0.000	0.000
88	B	116	ASN	0	-0.030	-0.033	19.461	0.356	0.356	0.000	0.000	0.000	0.000
89	B	117	TYR	0	0.007	0.021	15.179	-0.367	-0.367	0.000	0.000	0.000	0.000
90	B	118	LEU	0	0.016	0.000	13.384	0.224	0.224	0.000	0.000	0.000	0.000
91	B	119	ARG	1	0.788	0.890	16.527	-13.107	-13.107	0.000	0.000	0.000	0.000
92	B	120	LEU	0	-0.058	-0.023	18.954	-0.334	-0.334	0.000	0.000	0.000	0.000
93	B	121	GLN	0	0.067	0.050	14.268	0.456	0.456	0.000	0.000	0.000	0.000
94	B	122	HIS	0	-0.079	-0.038	17.220	-0.100	-0.100	0.000	0.000	0.000	0.000
95	B	123	GLU	-1	-0.944	-0.980	15.790	16.215	16.215	0.000	0.000	0.000	0.000
96	B	124	ASN	0	-0.057	-0.014	10.574	2.505	2.505	0.000	0.000	0.000	0.000
97	B	125	SER	0	-0.046	-0.027	8.583	-1.095	-1.095	0.000	0.000	0.000	0.000
98	B	126	GLY	0	-0.018	-0.014	10.662	-1.258	-1.258	0.000	0.000	0.000	0.000
99	B	127	ARG	1	0.916	0.951	6.474	-24.150	-24.150	0.000	0.000	0.000	0.000
100	B	128	GLU	-1	-0.798	-0.926	4.072	37.600	37.876	0.000	-0.031	-0.244	0.000
101	B	129	ALA	0	-0.012	-0.007	2.446	4.882	6.322	0.905	-1.039	-1.306	0.002
102	B	130	GLU	-1	-0.899	-0.958	3.356	33.555	33.602	0.026	0.422	-0.495	0.000
103	B	131	ILE	0	-0.005	0.022	5.645	-4.855	-4.855	0.000	0.000	0.000	0.000
104	B	132	ASP	-1	-0.927	-0.975	7.058	32.544	32.544	0.000	0.000	0.000	0.000
105	B	133	ASN	0	-0.063	-0.007	8.803	-2.829	-2.829	0.000	0.000	0.000	0.000
106	B	134	HIS	0	0.027	0.018	10.284	-2.863	-2.863	0.000	0.000	0.000	0.000
107	B	135	ASP	-1	-0.795	-0.903	13.698	15.122	15.122	0.000	0.000	0.000	0.000
108	B	136	GLU	-1	-0.895	-0.964	16.743	16.807	16.807	0.000	0.000	0.000	0.000
109	B	137	LYS	1	0.840	0.923	17.721	-13.697	-13.697	0.000	0.000	0.000	0.000
110	B	138	LEU	0	0.020	-0.005	17.914	-0.171	-0.171	0.000	0.000	0.000	0.000
111	B	139	SER	0	0.003	0.014	13.131	0.457	0.457	0.000	0.000	0.000	0.000
112	B	140	PRO	0	0.021	0.015	14.146	1.269	1.269	0.000	0.000	0.000	0.000
113	B	141	HIS	0	-0.011	-0.016	15.793	0.480	0.480	0.000	0.000	0.000	0.000
114	B	142	ILE	0	-0.013	0.001	11.495	0.350	0.350	0.000	0.000	0.000	0.000
115	B	143	LYS	1	0.886	0.947	9.426	-28.442	-28.442	0.000	0.000	0.000	0.000
116	B	144	MET	0	-0.016	0.017	11.661	1.518	1.518	0.000	0.000	0.000	0.000
117	B	145	LEU	0	0.006	-0.003	14.227	0.026	0.026	0.000	0.000	0.000	0.000
118	B	146	SER	0	-0.017	-0.012	9.043	-0.044	-0.044	0.000	0.000	0.000	0.000
119	B	147	SER	0	-0.001	-0.005	10.281	1.100	1.100	0.000	0.000	0.000	0.000
120	B	148	ALA	0	-0.034	-0.011	11.266	-0.516	-0.516	0.000	0.000	0.000	0.000
121	B	149	LEU	0	-0.010	-0.017	12.685	-0.731	-0.731	0.000	0.000	0.000	0.000
122	B	150	ASN	0	-0.012	-0.012	7.262	-2.509	-2.509	0.000	0.000	0.000	0.000
123	B	151	ARG	1	0.875	0.930	10.988	-24.831	-24.831	0.000	0.000	0.000	0.000
124	B	152	LEU	0	-0.010	-0.002	13.313	-0.942	-0.942	0.000	0.000	0.000	0.000
125	B	153	MET	0	-0.051	-0.023	11.475	-1.348	-1.348	0.000	0.000	0.000	0.000
126	B	154	ASP	-1	-0.834	-0.880	10.947	26.008	26.008	0.000	0.000	0.000	0.000
127	B	155	VAL	0	-0.089	-0.026	13.773	-0.777	-0.777	0.000	0.000	0.000	0.000
128	B	156	ALA	0	-0.043	-0.032	17.422	-0.974	-0.974	0.000	0.000	0.000	0.000
129	B	157	ALA	0	-0.031	0.001	15.633	-0.321	-0.321	0.000	0.000	0.000	0.000
130	B	158	PHE	0	-0.019	0.006	17.584	-0.928	-0.928	0.000	0.000	0.000	0.000
131	B	159	ARG	1	0.928	0.958	18.792	-12.606	-12.606	0.000	0.000	0.000	0.000
132	B	160	GLY	0	-0.002	-0.004	20.901	-0.545	-0.545	0.000	0.000	0.000	0.000
133	B	161	THR	0	-0.031	-0.016	23.395	0.304	0.304	0.000	0.000	0.000	0.000
134	B	162	VAL	0	-0.004	0.012	22.842	-0.171	-0.171	0.000	0.000	0.000	0.000
135	B	163	TYR	0	0.001	-0.017	25.952	-0.245	-0.245	0.000	0.000	0.000	0.000
136	B	164	ARG	1	0.974	0.997	24.069	-11.854	-11.854	0.000	0.000	0.000	0.000
137	B	165	GLY	0	0.011	0.013	27.493	-0.265	-0.265	0.000	0.000	0.000	0.000
138	B	166	ILE	0	-0.056	-0.023	26.750	0.256	0.256	0.000	0.000	0.000	0.000
139	B	167	ARG	1	0.968	0.977	30.387	-8.400	-8.400	0.000	0.000	0.000	0.000
140	B	168	GLY	0	-0.044	-0.028	32.580	0.203	0.203	0.000	0.000	0.000	0.000
141	B	169	ASP	-1	-0.880	-0.924	33.696	8.330	8.330	0.000	0.000	0.000	0.000
142	B	170	LEU	0	0.007	-0.013	35.297	0.096	0.096	0.000	0.000	0.000	0.000
143	B	171	ASP	-1	-0.901	-0.937	32.791	9.210	9.210	0.000	0.000	0.000	0.000
144	B	172	THR	0	0.013	-0.010	29.545	0.302	0.302	0.000	0.000	0.000	0.000
145	B	173	ILE	0	-0.023	-0.013	31.232	0.215	0.215	0.000	0.000	0.000	0.000
146	B	174	ALA	0	0.017	0.003	32.861	0.095	0.095	0.000	0.000	0.000	0.000
147	B	175	ARG	1	0.962	0.993	26.603	-10.377	-10.377	0.000	0.000	0.000	0.000
148	B	176	LEU	0	-0.015	0.005	26.711	0.277	0.277	0.000	0.000	0.000	0.000
149	B	177	TYR	0	-0.022	-0.040	29.413	0.127	0.127	0.000	0.000	0.000	0.000
150	B	178	HIS	0	0.038	0.030	29.182	-0.128	-0.128	0.000	0.000	0.000	0.000
151	B	179	LEU	0	-0.038	-0.027	24.566	0.101	0.101	0.000	0.000	0.000	0.000
152	B	180	PHE	0	-0.039	-0.027	27.357	0.130	0.130	0.000	0.000	0.000	0.000
153	B	181	ASP	-1	-0.908	-0.949	29.030	8.753	8.753	0.000	0.000	0.000	0.000
154	B	182	THR	0	-0.140	-0.075	28.542	0.009	0.009	0.000	0.000	0.000	0.000
155	B	183	GLY	0	-0.012	0.006	26.480	0.177	0.177	0.000	0.000	0.000	0.000
156	B	184	GLY	0	-0.048	-0.013	23.458	0.500	0.500	0.000	0.000	0.000	0.000
157	B	185	ARG	1	0.870	0.924	15.215	-15.630	-15.630	0.000	0.000	0.000	0.000
158	B	186	TYR	0	-0.006	0.006	21.133	-0.049	-0.049	0.000	0.000	0.000	0.000
159	B	187	VAL	0	0.014	-0.006	15.631	0.469	0.469	0.000	0.000	0.000	0.000
160	B	188	GLU	-1	-0.858	-0.909	17.150	13.945	13.945	0.000	0.000	0.000	0.000
161	B	189	PRO	0	0.018	-0.017	14.606	0.854	0.854	0.000	0.000	0.000	0.000
162	B	190	ALA	0	-0.036	-0.010	14.254	1.044	1.044	0.000	0.000	0.000	0.000
163	B	191	PHE	0	0.032	0.015	12.701	0.225	0.225	0.000	0.000	0.000	0.000
164	B	192	MET	0	-0.056	-0.012	16.492	-1.163	-1.163	0.000	0.000	0.000	0.000
165	B	193	SER	0	0.023	0.026	19.044	0.203	0.203	0.000	0.000	0.000	0.000
166	B	194	THR	0	-0.047	-0.050	21.506	-0.526	-0.526	0.000	0.000	0.000	0.000
167	B	195	THR	0	0.069	0.026	24.080	0.007	0.007	0.000	0.000	0.000	0.000
168	B	196	ARG	1	0.934	0.957	25.714	-11.664	-11.664	0.000	0.000	0.000	0.000
169	B	197	ILE	0	-0.018	0.012	28.254	-0.292	-0.292	0.000	0.000	0.000	0.000
170	B	198	LYS	1	0.928	0.954	31.843	-8.560	-8.560	0.000	0.000	0.000	0.000
171	B	199	ASP	-1	-0.850	-0.922	33.340	8.155	8.155	0.000	0.000	0.000	0.000
172	B	200	SER	0	0.004	0.003	31.495	-0.206	-0.206	0.000	0.000	0.000	0.000
173	B	201	ALA	0	-0.036	-0.008	30.472	0.148	0.148	0.000	0.000	0.000	0.000
174	B	202	GLN	0	0.002	-0.007	31.734	-0.288	-0.288	0.000	0.000	0.000	0.000
175	B	203	VAL	0	0.009	-0.008	32.398	-0.036	-0.036	0.000	0.000	0.000	0.000
176	B	204	PHE	0	-0.026	-0.030	32.555	-0.161	-0.161	0.000	0.000	0.000	0.000
177	B	205	GLU	-1	-0.854	-0.903	37.500	7.902	7.902	0.000	0.000	0.000	0.000
178	B	206	PRO	0	-0.024	0.006	40.760	0.074	0.074	0.000	0.000	0.000	0.000
179	B	207	GLY	0	0.018	0.002	43.048	-0.074	-0.074	0.000	0.000	0.000	0.000
180	B	208	THR	0	-0.062	-0.040	38.146	0.029	0.029	0.000	0.000	0.000	0.000
181	B	209	PRO	0	0.021	0.005	36.580	-0.061	-0.061	0.000	0.000	0.000	0.000
182	B	210	ASN	0	-0.039	-0.008	32.307	-0.073	-0.073	0.000	0.000	0.000	0.000
183	B	211	ASN	0	0.016	0.000	35.093	0.043	0.043	0.000	0.000	0.000	0.000
184	B	212	ILE	0	0.004	0.008	30.258	-0.088	-0.088	0.000	0.000	0.000	0.000
185	B	213	ALA	0	0.033	0.018	31.264	0.204	0.204	0.000	0.000	0.000	0.000
186	B	214	PHE	0	0.005	-0.007	26.256	0.043	0.043	0.000	0.000	0.000	0.000
187	B	215	GLN	0	0.008	-0.004	28.195	-0.178	-0.178	0.000	0.000	0.000	0.000
188	B	216	ILE	0	0.011	0.014	21.617	0.042	0.042	0.000	0.000	0.000	0.000
189	B	217	SER	0	-0.002	0.008	22.685	-0.232	-0.232	0.000	0.000	0.000	0.000
190	B	218	LEU	0	-0.010	-0.007	18.393	0.377	0.377	0.000	0.000	0.000	0.000
191	B	219	LYS	1	0.918	0.942	16.132	-15.359	-15.359	0.000	0.000	0.000	0.000
192	B	220	ARG	1	0.791	0.858	10.588	-22.763	-22.763	0.000	0.000	0.000	0.000
193	B	221	GLY	0	0.053	0.033	15.456	0.468	0.468	0.000	0.000	0.000	0.000
194	B	222	ALA	0	0.063	0.024	15.663	-0.109	-0.109	0.000	0.000	0.000	0.000
195	B	223	ASP	-1	-0.782	-0.867	17.595	12.105	12.105	0.000	0.000	0.000	0.000
196	B	224	ILE	0	0.038	0.016	19.145	0.237	0.237	0.000	0.000	0.000	0.000
197	B	225	SER	0	-0.046	-0.034	21.725	-0.436	-0.436	0.000	0.000	0.000	0.000
198	B	226	GLY	0	-0.032	-0.023	24.571	-0.387	-0.387	0.000	0.000	0.000	0.000
199	B	227	SER	0	0.007	-0.020	22.415	-0.182	-0.182	0.000	0.000	0.000	0.000
200	B	228	SER	0	-0.044	-0.027	24.448	-0.047	-0.047	0.000	0.000	0.000	0.000
201	B	229	GLN	0	-0.011	-0.011	25.693	-0.270	-0.270	0.000	0.000	0.000	0.000
202	B	230	ALA	0	0.002	0.005	28.333	-0.489	-0.489	0.000	0.000	0.000	0.000
203	B	231	PRO	0	0.010	0.013	28.371	0.082	0.082	0.000	0.000	0.000	0.000
204	B	232	SER	0	-0.015	-0.010	29.445	0.064	0.064	0.000	0.000	0.000	0.000
205	B	233	GLU	-1	-0.930	-0.957	28.876	10.183	10.183	0.000	0.000	0.000	0.000
206	B	234	GLU	-1	-1.022	-1.023	28.004	10.141	10.141	0.000	0.000	0.000	0.000
207	B	235	GLU	-1	-0.854	-0.938	23.862	12.311	12.311	0.000	0.000	0.000	0.000
208	B	236	ILE	0	-0.048	-0.011	19.945	0.338	0.338	0.000	0.000	0.000	0.000
209	B	237	MET	0	-0.038	-0.008	16.909	-0.056	-0.056	0.000	0.000	0.000	0.000
210	B	238	LEU	0	-0.064	-0.041	15.280	0.530	0.530	0.000	0.000	0.000	0.000
211	B	239	PRO	0	0.053	0.013	10.314	-0.471	-0.471	0.000	0.000	0.000	0.000
212	B	240	MET	0	0.005	0.006	8.565	-1.224	-1.224	0.000	0.000	0.000	0.000
213	B	241	MET	0	-0.044	0.002	10.415	0.612	0.612	0.000	0.000	0.000	0.000
214	B	242	SER	0	-0.035	0.021	12.359	-0.023	-0.023	0.000	0.000	0.000	0.000
215	B	243	GLU	-1	-0.831	-0.946	13.475	17.547	17.547	0.000	0.000	0.000	0.000
216	B	244	PHE	0	-0.036	-0.040	16.190	-0.088	-0.088	0.000	0.000	0.000	0.000
217	B	245	VAL	0	0.029	0.020	19.562	-0.127	-0.127	0.000	0.000	0.000	0.000
218	B	246	ILE	0	-0.015	-0.018	22.189	-0.051	-0.051	0.000	0.000	0.000	0.000
219	B	247	GLU	-1	-0.908	-0.950	24.584	11.012	11.012	0.000	0.000	0.000	0.000
220	B	248	HIS	0	-0.005	-0.007	27.586	-0.448	-0.448	0.000	0.000	0.000	0.000
221	B	249	ALA	0	0.014	0.005	30.359	0.256	0.256	0.000	0.000	0.000	0.000
222	B	250	SER	0	-0.062	-0.016	32.763	-0.267	-0.267	0.000	0.000	0.000	0.000
223	B	251	ALA	0	0.047	0.024	36.215	0.117	0.117	0.000	0.000	0.000	0.000
224	B	252	LEU	0	-0.029	-0.018	36.030	0.013	0.013	0.000	0.000	0.000	0.000
225	B	253	SER	0	0.025	0.011	40.155	-0.103	-0.103	0.000	0.000	0.000	0.000
226	B	254	GLU	-1	-0.918	-0.842	41.474	7.284	7.284	0.000	0.000	0.000	0.000
227	B	255	GLY	0	0.024	-0.103	41.378	-0.112	-0.112	0.000	0.000	0.000	0.000
228	B	256	LYS	1	0.772	0.894	37.737	-7.707	-7.707	0.000	0.000	0.000	0.000
229	B	257	HIS	0	0.011	0.029	34.583	-0.058	-0.058	0.000	0.000	0.000	0.000
230	B	258	LEU	0	-0.004	0.011	31.624	0.177	0.177	0.000	0.000	0.000	0.000
231	B	259	PHE	0	0.015	0.002	28.655	-0.069	-0.069	0.000	0.000	0.000	0.000
232	B	260	VAL	0	-0.029	-0.011	27.372	0.187	0.187	0.000	0.000	0.000	0.000
233	B	261	LEU	0	-0.017	-0.022	22.674	0.088	0.088	0.000	0.000	0.000	0.000
234	B	262	SER	0	0.010	0.012	22.059	0.116	0.116	0.000	0.000	0.000	0.000
235	B	263	GLN	0	0.047	0.032	14.714	-0.358	-0.358	0.000	0.000	0.000	0.000
236	B	264	ILE	0	-0.059	-0.027	13.311	0.153	0.153	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:29:GLU)