FMO DATABASE

FMODB ID: YVJZ2

Calculation Name: 3B8O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B8O

Chain ID: A

ChEMBL ID:

UniProt ID: P0AG01

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2379174.494562
FMO2-HF: Nuclear repulsion	2288947.983768
FMO2-HF: Total energy	-90226.510794
FMO2-MP2: Total energy	-90488.671092

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:55:GLU)

Summations of interaction energy for fragment #1(A:55: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.
-66.436	-60.84	21.806	-14.462	-12.937	0.1

Interaction energy analysis for fragmet #1(A:55:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.821 / 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	A	57	SER	0	-0.021	-0.052	3.888	-4.379	-2.764	-0.018	-0.871	-0.726	0.002
4	A	58	SER	0	-0.002	0.008	6.861	-2.047	-2.047	0.000	0.000	0.000	0.000
5	A	59	THR	0	-0.038	-0.042	10.340	-0.389	-0.389	0.000	0.000	0.000	0.000
6	A	60	ALA	0	-0.011	0.007	13.585	-0.349	-0.349	0.000	0.000	0.000	0.000
7	A	61	ILE	0	0.002	-0.006	16.952	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	62	THR	0	-0.024	0.008	20.289	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	63	ASP	-1	-0.811	-0.891	23.087	9.873	9.873	0.000	0.000	0.000	0.000
10	A	64	ARG	1	0.817	0.875	26.710	-9.135	-9.135	0.000	0.000	0.000	0.000
11	A	65	PRO	0	-0.047	0.001	29.548	0.003	0.003	0.000	0.000	0.000	0.000
12	A	66	THR	0	0.002	-0.030	30.893	-0.293	-0.293	0.000	0.000	0.000	0.000
13	A	67	VAL	0	0.065	0.009	34.257	0.064	0.064	0.000	0.000	0.000	0.000
14	A	68	ASN	0	-0.009	-0.010	35.806	-0.176	-0.176	0.000	0.000	0.000	0.000
15	A	69	MET	0	-0.081	-0.016	28.645	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	70	LEU	0	0.056	0.032	32.608	0.129	0.129	0.000	0.000	0.000	0.000
17	A	71	GLY	0	0.043	0.032	34.865	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	72	GLY	0	-0.014	-0.023	37.445	-0.110	-0.110	0.000	0.000	0.000	0.000
19	A	73	TYR	0	0.052	0.038	36.361	-0.152	-0.152	0.000	0.000	0.000	0.000
20	A	74	TYR	0	0.020	0.000	38.496	-0.201	-0.201	0.000	0.000	0.000	0.000
21	A	75	SER	0	-0.035	-0.031	39.793	-0.165	-0.165	0.000	0.000	0.000	0.000
22	A	76	GLN	0	0.036	0.031	41.792	-0.190	-0.190	0.000	0.000	0.000	0.000
23	A	77	GLN	0	0.058	0.030	39.505	-0.139	-0.139	0.000	0.000	0.000	0.000
24	A	78	GLN	0	0.002	-0.022	42.316	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	79	PHE	0	-0.035	-0.003	44.832	-0.148	-0.148	0.000	0.000	0.000	0.000
26	A	80	LEU	0	0.007	-0.004	43.945	-0.130	-0.130	0.000	0.000	0.000	0.000
27	A	81	ARG	1	0.899	0.962	40.466	-7.213	-7.213	0.000	0.000	0.000	0.000
28	A	82	ASN	0	-0.073	-0.022	46.898	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	83	LEU	0	-0.021	-0.017	49.833	-0.148	-0.148	0.000	0.000	0.000	0.000
30	A	84	ASP	-1	-1.001	-0.986	46.954	6.282	6.282	0.000	0.000	0.000	0.000
31	A	85	VAL	0	-0.022	-0.004	50.663	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	95	PRO	0	0.020	0.017	38.131	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	96	SER	0	-0.007	-0.049	37.084	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	97	VAL	0	0.057	0.023	37.043	0.095	0.095	0.000	0.000	0.000	0.000
35	A	98	MET	0	0.024	0.000	33.810	0.097	0.097	0.000	0.000	0.000	0.000
36	A	99	ASP	-1	-0.803	-0.852	32.769	8.643	8.643	0.000	0.000	0.000	0.000
37	A	100	GLU	-1	-0.821	-0.899	32.558	8.491	8.491	0.000	0.000	0.000	0.000
38	A	101	ALA	0	-0.006	0.003	31.845	0.143	0.143	0.000	0.000	0.000	0.000
39	A	102	TYR	0	-0.021	-0.029	24.865	0.332	0.332	0.000	0.000	0.000	0.000
40	A	103	LYS	1	0.836	0.909	27.735	-8.166	-8.166	0.000	0.000	0.000	0.000
41	A	104	GLU	-1	-0.817	-0.896	28.185	10.050	10.050	0.000	0.000	0.000	0.000
42	A	105	PHE	0	-0.014	-0.011	21.372	0.325	0.325	0.000	0.000	0.000	0.000
43	A	106	VAL	0	-0.005	0.000	23.468	0.489	0.489	0.000	0.000	0.000	0.000
44	A	107	MET	0	-0.014	0.008	23.145	0.394	0.394	0.000	0.000	0.000	0.000
45	A	108	GLN	0	-0.034	-0.039	23.663	0.705	0.705	0.000	0.000	0.000	0.000
46	A	109	LEU	0	-0.030	-0.018	18.149	0.550	0.550	0.000	0.000	0.000	0.000
47	A	110	ALA	0	0.009	0.011	18.853	0.768	0.768	0.000	0.000	0.000	0.000
48	A	111	SER	0	0.002	0.022	19.850	0.352	0.352	0.000	0.000	0.000	0.000
49	A	112	TRP	0	0.005	0.002	16.921	0.642	0.642	0.000	0.000	0.000	0.000
50	A	113	ASP	-1	-0.877	-0.939	19.494	11.935	11.935	0.000	0.000	0.000	0.000
51	A	114	THR	0	-0.006	-0.011	19.794	0.055	0.055	0.000	0.000	0.000	0.000
52	A	115	ARG	1	0.875	0.944	14.870	-15.285	-15.285	0.000	0.000	0.000	0.000
53	A	116	ARG	1	0.972	0.984	16.485	-11.902	-11.902	0.000	0.000	0.000	0.000
54	A	117	GLU	-1	-0.875	-0.925	18.384	11.742	11.742	0.000	0.000	0.000	0.000
55	A	118	PHE	0	-0.001	0.001	12.775	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	119	TRP	0	0.043	0.007	8.999	0.304	0.304	0.000	0.000	0.000	0.000
57	A	120	LEU	0	-0.016	-0.007	15.454	0.155	0.155	0.000	0.000	0.000	0.000
58	A	121	GLN	0	-0.052	-0.012	18.471	0.042	0.042	0.000	0.000	0.000	0.000
59	A	122	THR	0	0.007	0.012	13.302	0.195	0.195	0.000	0.000	0.000	0.000
60	A	123	ASP	-1	-0.864	-0.927	16.570	15.215	15.215	0.000	0.000	0.000	0.000
61	A	124	TYR	0	-0.020	-0.033	6.419	0.492	0.492	0.000	0.000	0.000	0.000
62	A	125	TYR	0	0.050	-0.008	12.647	0.476	0.476	0.000	0.000	0.000	0.000
63	A	126	LYS	1	0.827	0.895	13.607	-14.840	-14.840	0.000	0.000	0.000	0.000
64	A	127	GLN	0	-0.048	-0.022	13.873	0.674	0.674	0.000	0.000	0.000	0.000
65	A	128	ARG	1	0.809	0.880	8.243	-28.635	-28.635	0.000	0.000	0.000	0.000
66	A	129	MET	0	-0.088	-0.012	13.592	-0.301	-0.301	0.000	0.000	0.000	0.000
67	A	130	VAL	0	-0.040	-0.034	16.008	-0.130	-0.130	0.000	0.000	0.000	0.000
68	A	131	GLY	0	-0.006	0.005	18.664	-0.690	-0.690	0.000	0.000	0.000	0.000
69	A	132	ASN	0	-0.037	-0.007	20.267	-0.720	-0.720	0.000	0.000	0.000	0.000
70	A	133	SER	0	0.037	0.017	20.730	0.319	0.319	0.000	0.000	0.000	0.000
71	A	134	LYS	1	0.988	0.984	19.317	-13.754	-13.754	0.000	0.000	0.000	0.000
72	A	135	ALA	0	-0.015	-0.023	17.197	0.341	0.341	0.000	0.000	0.000	0.000
73	A	136	ASP	-1	-0.707	-0.850	16.389	16.540	16.540	0.000	0.000	0.000	0.000
74	A	137	ALA	0	-0.020	-0.007	16.921	0.427	0.427	0.000	0.000	0.000	0.000
75	A	138	ALA	0	-0.059	-0.034	15.585	0.092	0.092	0.000	0.000	0.000	0.000
76	A	139	LEU	0	0.055	0.042	10.526	0.534	0.534	0.000	0.000	0.000	0.000
77	A	140	LEU	0	-0.014	-0.008	12.270	0.834	0.834	0.000	0.000	0.000	0.000
78	A	141	ASP	-1	-0.929	-0.971	14.177	16.485	16.485	0.000	0.000	0.000	0.000
79	A	142	GLU	-1	-0.914	-0.954	7.831	26.839	26.839	0.000	0.000	0.000	0.000
80	A	143	MET	0	-0.028	-0.017	9.052	0.864	0.864	0.000	0.000	0.000	0.000
81	A	144	ILE	0	-0.020	0.007	10.653	0.030	0.030	0.000	0.000	0.000	0.000
82	A	145	ASN	0	-0.055	-0.032	11.562	-0.771	-0.771	0.000	0.000	0.000	0.000
83	A	146	ASN	0	0.008	0.013	6.329	1.531	1.531	0.000	0.000	0.000	0.000
84	A	147	ILE	0	-0.011	0.008	8.993	1.041	1.041	0.000	0.000	0.000	0.000
85	A	148	GLN	0	-0.046	-0.030	8.453	-0.615	-0.615	0.000	0.000	0.000	0.000
86	A	149	PHE	0	0.005	-0.001	13.394	0.147	0.147	0.000	0.000	0.000	0.000
87	A	150	ILE	0	-0.027	-0.016	14.523	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	151	PRO	0	-0.009	0.005	18.752	-0.177	-0.177	0.000	0.000	0.000	0.000
89	A	152	GLY	0	0.015	0.001	22.471	0.167	0.167	0.000	0.000	0.000	0.000
90	A	153	ASP	-1	-0.808	-0.910	24.302	9.514	9.514	0.000	0.000	0.000	0.000
91	A	154	PHE	0	-0.025	-0.028	27.347	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	155	THR	0	-0.080	-0.031	30.298	-0.307	-0.307	0.000	0.000	0.000	0.000
93	A	156	ARG	1	0.903	0.954	25.997	-10.512	-10.512	0.000	0.000	0.000	0.000
94	A	157	ALA	0	-0.030	-0.008	28.455	0.108	0.108	0.000	0.000	0.000	0.000
95	A	158	VAL	0	-0.041	-0.009	22.295	0.246	0.246	0.000	0.000	0.000	0.000
96	A	159	ASN	0	0.020	0.007	23.711	-0.470	-0.470	0.000	0.000	0.000	0.000
97	A	160	ASP	-1	-0.750	-0.864	22.004	11.812	11.812	0.000	0.000	0.000	0.000
98	A	161	SER	0	-0.055	-0.034	17.390	0.317	0.317	0.000	0.000	0.000	0.000
99	A	162	VAL	0	0.013	0.016	14.457	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	163	LYS	1	0.849	0.924	6.690	-28.138	-28.138	0.000	0.000	0.000	0.000
101	A	164	LEU	0	-0.015	-0.003	7.837	-0.685	-0.685	0.000	0.000	0.000	0.000
102	A	165	ILE	0	-0.049	-0.026	3.163	0.168	0.994	0.435	-0.488	-0.772	0.005
103	A	166	ALA	0	0.025	0.014	4.109	-3.081	-2.786	-0.001	-0.044	-0.250	0.000
104	A	167	GLU	-1	-0.771	-0.857	2.585	36.824	39.319	1.091	-1.775	-1.810	-0.019
105	A	168	THR	0	-0.040	-0.043	3.085	10.311	11.548	0.194	-0.609	-0.822	-0.006
106	A	169	ALA	0	0.063	0.019	5.111	-4.170	-4.119	-0.001	-0.003	-0.047	0.000
107	A	170	PRO	0	0.063	0.022	7.433	-2.579	-2.579	0.000	0.000	0.000	0.000
108	A	171	ASP	-1	-0.852	-0.898	7.516	28.110	28.110	0.000	0.000	0.000	0.000
109	A	172	ALA	0	0.000	0.001	6.401	-2.348	-2.348	0.000	0.000	0.000	0.000
110	A	173	ASN	0	0.019	0.007	8.328	-3.044	-3.044	0.000	0.000	0.000	0.000
111	A	174	ASN	0	-0.033	-0.034	11.906	-2.739	-2.739	0.000	0.000	0.000	0.000
112	A	175	LEU	0	0.005	0.020	8.998	-1.537	-1.537	0.000	0.000	0.000	0.000
113	A	176	LEU	0	0.008	0.012	11.799	-1.354	-1.354	0.000	0.000	0.000	0.000
114	A	177	ARG	1	0.807	0.886	13.367	-17.844	-17.844	0.000	0.000	0.000	0.000
115	A	178	GLN	0	-0.008	-0.008	15.705	-0.926	-0.926	0.000	0.000	0.000	0.000
116	A	179	TYR	0	-0.021	-0.018	14.812	-0.854	-0.854	0.000	0.000	0.000	0.000
117	A	180	VAL	0	0.013	-0.002	16.805	-0.833	-0.833	0.000	0.000	0.000	0.000
118	A	181	ALA	0	-0.017	-0.009	19.021	-0.745	-0.745	0.000	0.000	0.000	0.000
119	A	182	PHE	0	-0.005	-0.004	19.479	-0.662	-0.662	0.000	0.000	0.000	0.000
120	A	183	ALA	0	0.022	0.012	20.348	-0.550	-0.550	0.000	0.000	0.000	0.000
121	A	184	SER	0	0.030	-0.011	22.163	-0.601	-0.601	0.000	0.000	0.000	0.000
122	A	185	GLN	0	-0.037	-0.011	24.644	-0.353	-0.353	0.000	0.000	0.000	0.000
123	A	186	ARG	1	0.798	0.883	22.947	-12.131	-12.131	0.000	0.000	0.000	0.000
124	A	187	ALA	0	0.031	0.018	26.436	-0.334	-0.334	0.000	0.000	0.000	0.000
125	A	188	ALA	0	-0.009	0.004	28.202	-0.380	-0.380	0.000	0.000	0.000	0.000
126	A	189	SER	0	-0.077	-0.048	29.521	-0.367	-0.367	0.000	0.000	0.000	0.000
127	A	190	HIS	0	0.088	0.051	30.596	-0.218	-0.218	0.000	0.000	0.000	0.000
128	A	191	LEU	0	-0.025	-0.006	31.471	-0.308	-0.308	0.000	0.000	0.000	0.000
129	A	192	ASN	0	-0.055	-0.059	34.229	-0.464	-0.464	0.000	0.000	0.000	0.000
130	A	193	ASP	-1	-0.927	-0.953	34.856	7.991	7.991	0.000	0.000	0.000	0.000
131	A	194	GLU	-1	-0.932	-0.958	35.849	7.632	7.632	0.000	0.000	0.000	0.000
132	A	195	LEU	0	-0.054	-0.018	38.271	-0.263	-0.263	0.000	0.000	0.000	0.000
133	A	196	LYS	1	0.947	0.967	39.955	-7.619	-7.619	0.000	0.000	0.000	0.000
134	A	197	GLY	0	0.006	0.002	41.017	-0.209	-0.209	0.000	0.000	0.000	0.000
135	A	198	ALA	0	0.022	0.009	42.463	-0.181	-0.181	0.000	0.000	0.000	0.000
136	A	199	TRP	0	0.008	-0.012	44.199	-0.159	-0.159	0.000	0.000	0.000	0.000
137	A	200	ALA	0	-0.018	-0.005	45.695	-0.193	-0.193	0.000	0.000	0.000	0.000
138	A	201	ALA	0	0.015	0.015	46.859	-0.168	-0.168	0.000	0.000	0.000	0.000
139	A	202	ARG	1	0.937	0.968	48.386	-5.881	-5.881	0.000	0.000	0.000	0.000
140	A	203	THR	0	-0.006	-0.022	49.736	-0.167	-0.167	0.000	0.000	0.000	0.000
141	A	204	ILE	0	0.004	-0.001	50.530	-0.157	-0.157	0.000	0.000	0.000	0.000
142	A	205	GLN	0	-0.038	-0.012	52.279	-0.186	-0.186	0.000	0.000	0.000	0.000
143	A	206	MET	0	0.017	0.014	54.420	-0.137	-0.137	0.000	0.000	0.000	0.000
144	A	207	LYS	1	0.910	0.948	54.249	-5.710	-5.710	0.000	0.000	0.000	0.000
145	A	208	ALA	0	-0.028	-0.018	57.569	-0.114	-0.114	0.000	0.000	0.000	0.000
146	A	209	GLN	0	-0.041	-0.021	58.236	-0.019	-0.019	0.000	0.000	0.000	0.000
147	A	210	VAL	0	0.060	0.024	60.316	-0.086	-0.086	0.000	0.000	0.000	0.000
148	A	211	LYS	1	0.842	0.924	62.151	-4.871	-4.871	0.000	0.000	0.000	0.000
149	A	212	ARG	1	0.975	0.983	59.324	-5.126	-5.126	0.000	0.000	0.000	0.000
150	A	213	GLN	0	-0.004	-0.004	63.621	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	214	GLU	-1	-0.799	-0.869	65.857	4.655	4.655	0.000	0.000	0.000	0.000
152	A	215	GLU	-1	-0.908	-0.953	68.210	4.265	4.265	0.000	0.000	0.000	0.000
153	A	216	VAL	0	-0.022	-0.012	68.975	-0.078	-0.078	0.000	0.000	0.000	0.000
154	A	217	ALA	0	0.020	0.012	71.071	-0.078	-0.078	0.000	0.000	0.000	0.000
155	A	218	LYS	1	0.899	0.945	72.700	-4.204	-4.204	0.000	0.000	0.000	0.000
156	A	219	ALA	0	0.016	0.015	74.143	-0.066	-0.066	0.000	0.000	0.000	0.000
157	A	220	ILE	0	-0.080	-0.055	74.158	-0.078	-0.078	0.000	0.000	0.000	0.000
158	A	221	TYR	0	-0.058	-0.032	77.114	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	222	ASP	-1	-0.785	-0.883	78.291	3.951	3.951	0.000	0.000	0.000	0.000
160	A	223	ARG	1	0.925	0.976	77.441	-4.024	-4.024	0.000	0.000	0.000	0.000
161	A	224	ARG	1	0.938	0.966	81.727	-3.780	-3.780	0.000	0.000	0.000	0.000
162	A	225	MET	0	0.014	0.016	82.997	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	226	ASN	0	0.057	0.036	84.620	-0.064	-0.064	0.000	0.000	0.000	0.000
164	A	227	SER	0	-0.146	-0.091	86.193	-0.044	-0.044	0.000	0.000	0.000	0.000
165	A	228	ILE	0	-0.073	-0.040	86.466	-0.032	-0.032	0.000	0.000	0.000	0.000
166	A	229	GLU	-1	-0.912	-0.952	87.281	3.554	3.554	0.000	0.000	0.000	0.000
167	A	230	GLN	0	-0.077	-0.023	89.912	-0.069	-0.069	0.000	0.000	0.000	0.000
168	A	266	GLN	0	0.020	-0.009	93.539	0.023	0.023	0.000	0.000	0.000	0.000
169	A	267	ALA	0	0.078	0.046	91.700	0.030	0.030	0.000	0.000	0.000	0.000
170	A	268	ARG	1	0.888	0.931	84.306	-3.638	-3.638	0.000	0.000	0.000	0.000
171	A	269	LEU	0	0.071	0.041	87.426	0.048	0.048	0.000	0.000	0.000	0.000
172	A	270	GLU	-1	-0.858	-0.927	86.933	3.493	3.493	0.000	0.000	0.000	0.000
173	A	271	ASN	0	-0.074	-0.033	84.383	0.025	0.025	0.000	0.000	0.000	0.000
174	A	272	LEU	0	-0.004	-0.002	81.408	0.049	0.049	0.000	0.000	0.000	0.000
175	A	273	GLN	0	-0.012	-0.012	82.202	0.036	0.036	0.000	0.000	0.000	0.000
176	A	274	ALA	0	-0.009	-0.003	82.117	0.024	0.024	0.000	0.000	0.000	0.000
177	A	275	VAL	0	-0.064	-0.013	78.548	0.032	0.032	0.000	0.000	0.000	0.000
178	A	276	GLY	0	0.011	0.022	76.861	0.058	0.058	0.000	0.000	0.000	0.000
179	A	277	PRO	0	-0.030	-0.033	73.917	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	278	ALA	0	-0.024	-0.002	74.712	0.026	0.026	0.000	0.000	0.000	0.000
181	A	279	PHE	0	0.010	-0.012	69.213	0.031	0.031	0.000	0.000	0.000	0.000
182	A	280	ASP	-1	-0.886	-0.935	68.494	4.522	4.522	0.000	0.000	0.000	0.000
183	A	281	LEU	0	0.031	0.000	66.192	0.043	0.043	0.000	0.000	0.000	0.000
184	A	282	ASP	-1	-0.818	-0.907	63.646	4.968	4.968	0.000	0.000	0.000	0.000
185	A	283	TYR	0	-0.044	-0.032	63.634	0.090	0.090	0.000	0.000	0.000	0.000
186	A	284	ASP	-1	-0.886	-0.946	63.984	4.674	4.674	0.000	0.000	0.000	0.000
187	A	285	GLN	0	-0.056	-0.043	61.369	0.092	0.092	0.000	0.000	0.000	0.000
188	A	286	ASN	0	-0.005	-0.008	59.529	0.176	0.176	0.000	0.000	0.000	0.000
189	A	287	ARG	1	0.913	0.968	59.081	-4.749	-4.749	0.000	0.000	0.000	0.000
190	A	288	ALA	0	-0.014	-0.010	59.718	0.067	0.067	0.000	0.000	0.000	0.000
191	A	289	MET	0	0.024	0.017	54.412	0.132	0.132	0.000	0.000	0.000	0.000
192	A	290	LEU	0	-0.021	-0.031	55.041	0.110	0.110	0.000	0.000	0.000	0.000
193	A	291	ASN	0	-0.066	-0.026	55.364	0.084	0.084	0.000	0.000	0.000	0.000
194	A	292	THR	0	0.035	0.014	51.599	0.082	0.082	0.000	0.000	0.000	0.000
195	A	293	LEU	0	-0.003	0.006	50.258	0.117	0.117	0.000	0.000	0.000	0.000
196	A	294	ASN	0	-0.019	-0.008	50.576	0.157	0.157	0.000	0.000	0.000	0.000
197	A	295	VAL	0	-0.057	-0.006	49.597	0.022	0.022	0.000	0.000	0.000	0.000
198	A	296	GLY	0	-0.020	0.011	47.812	0.086	0.086	0.000	0.000	0.000	0.000
199	A	297	PRO	0	0.006	-0.002	43.028	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	298	THR	0	-0.044	-0.032	42.017	0.002	0.002	0.000	0.000	0.000	0.000
201	A	299	LEU	0	-0.005	-0.008	38.646	0.124	0.124	0.000	0.000	0.000	0.000
202	A	300	ASP	-1	-0.798	-0.867	35.766	8.299	8.299	0.000	0.000	0.000	0.000
203	A	301	PRO	0	0.003	-0.002	32.708	0.098	0.098	0.000	0.000	0.000	0.000
204	A	302	ARG	1	0.842	0.891	31.557	-7.894	-7.894	0.000	0.000	0.000	0.000
205	A	303	PHE	0	-0.050	0.002	31.307	0.213	0.213	0.000	0.000	0.000	0.000
206	A	304	GLN	0	-0.020	-0.006	26.491	0.218	0.218	0.000	0.000	0.000	0.000
207	A	305	THR	0	0.020	0.010	26.598	-0.388	-0.388	0.000	0.000	0.000	0.000
208	A	306	TYR	0	0.004	-0.012	22.525	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	307	ARG	1	0.944	0.971	26.221	-10.004	-10.004	0.000	0.000	0.000	0.000
210	A	308	TYR	0	0.076	0.028	18.990	0.317	0.317	0.000	0.000	0.000	0.000
211	A	309	LEU	0	-0.059	-0.034	23.203	-0.355	-0.355	0.000	0.000	0.000	0.000
212	A	310	ARG	1	0.936	0.963	13.814	-17.778	-17.778	0.000	0.000	0.000	0.000
213	A	311	THR	0	0.006	0.006	18.855	0.030	0.030	0.000	0.000	0.000	0.000
214	A	312	PRO	0	0.007	0.018	13.898	0.213	0.213	0.000	0.000	0.000	0.000
215	A	313	GLU	-1	-0.855	-0.924	14.394	15.951	15.951	0.000	0.000	0.000	0.000
216	A	314	GLU	-1	-0.925	-0.964	11.479	25.509	25.509	0.000	0.000	0.000	0.000
217	A	315	PRO	0	-0.053	0.003	7.704	-0.997	-0.997	0.000	0.000	0.000	0.000
218	A	316	VAL	0	0.007	-0.005	10.223	0.907	0.907	0.000	0.000	0.000	0.000
219	A	317	LYS	1	0.893	0.938	8.298	-22.274	-22.274	0.000	0.000	0.000	0.000
220	A	318	ARG	1	0.889	0.929	1.662	-120.136	-122.597	19.822	-10.034	-7.327	0.116
221	A	319	ASP	-1	-0.839	-0.883	2.659	29.533	31.071	0.284	-0.638	-1.183	0.002

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:GLU)