FMO DATABASE

FMODB ID: 4J8JN

Calculation Name: 3B8P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q04866

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	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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2006852.440368
FMO2-HF: Nuclear repulsion	1926312.949955
FMO2-HF: Total energy	-80539.490413
FMO2-MP2: Total energy	-80779.55274

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:54:GLU)

Summations of interaction energy for fragment #1(A:54: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.
-7.502	-4.898	13.552	-7.624	-8.533	0.031

Interaction energy analysis for fragmet #1(A:54:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.842 / q_NPA : -0.909

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	56	TRP	0	0.007	-0.005	2.300	-6.269	-3.713	1.207	-1.591	-2.173	-0.004
4	A	57	THR	0	0.000	0.005	6.359	-1.995	-1.995	0.000	0.000	0.000	0.000
5	A	58	SER	0	-0.011	0.000	10.118	-1.355	-1.355	0.000	0.000	0.000	0.000
6	A	59	THR	0	0.032	-0.016	12.441	0.009	0.009	0.000	0.000	0.000	0.000
7	A	60	ALA	0	0.023	0.019	16.072	-0.272	-0.272	0.000	0.000	0.000	0.000
8	A	61	ILE	0	0.001	0.000	19.499	0.020	0.020	0.000	0.000	0.000	0.000
9	A	62	ILE	0	0.022	0.023	23.091	-0.288	-0.288	0.000	0.000	0.000	0.000
10	A	63	THR	0	-0.003	-0.012	25.932	-0.146	-0.146	0.000	0.000	0.000	0.000
11	A	64	GLN	0	0.044	0.023	29.660	0.084	0.084	0.000	0.000	0.000	0.000
12	A	65	PRO	0	-0.006	0.032	32.672	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	66	ASP	-1	-0.803	-0.893	33.904	8.421	8.421	0.000	0.000	0.000	0.000
14	A	67	ALA	0	0.049	-0.005	36.862	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	68	ALA	0	-0.034	-0.009	38.705	-0.146	-0.146	0.000	0.000	0.000	0.000
16	A	69	GLN	0	-0.028	-0.034	31.709	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	70	VAL	0	0.040	0.026	37.028	0.026	0.026	0.000	0.000	0.000	0.000
18	A	71	ALA	0	-0.010	0.010	39.313	-0.161	-0.161	0.000	0.000	0.000	0.000
19	A	72	THR	0	-0.005	-0.025	40.899	-0.225	-0.225	0.000	0.000	0.000	0.000
20	A	73	TYR	0	0.011	-0.011	40.232	-0.184	-0.184	0.000	0.000	0.000	0.000
21	A	74	THR	0	0.000	-0.001	42.462	-0.112	-0.112	0.000	0.000	0.000	0.000
22	A	75	ASN	0	-0.011	0.002	44.667	-0.194	-0.194	0.000	0.000	0.000	0.000
23	A	76	ALA	0	0.013	0.012	45.216	-0.176	-0.176	0.000	0.000	0.000	0.000
24	A	77	LEU	0	0.027	0.015	43.582	-0.142	-0.142	0.000	0.000	0.000	0.000
25	A	78	ASN	0	-0.031	-0.037	47.696	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	79	VAL	0	-0.015	-0.009	50.336	-0.152	-0.152	0.000	0.000	0.000	0.000
27	A	80	LEU	0	-0.009	-0.006	48.311	-0.126	-0.126	0.000	0.000	0.000	0.000
28	A	81	TYR	0	-0.003	0.012	48.443	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	82	GLY	0	0.000	0.003	52.908	-0.091	-0.091	0.000	0.000	0.000	0.000
30	A	83	GLY	0	-0.048	-0.027	53.328	0.078	0.078	0.000	0.000	0.000	0.000
31	A	84	ASN	0	-0.053	-0.030	53.069	0.063	0.063	0.000	0.000	0.000	0.000
32	A	85	ALA	0	0.017	0.028	49.177	0.113	0.113	0.000	0.000	0.000	0.000
33	A	86	PRO	0	-0.009	0.003	45.184	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	87	LYS	1	0.881	0.930	45.252	-7.107	-7.107	0.000	0.000	0.000	0.000
35	A	88	ILE	0	0.040	0.007	41.594	0.157	0.157	0.000	0.000	0.000	0.000
36	A	89	SER	0	0.001	0.001	41.129	0.109	0.109	0.000	0.000	0.000	0.000
37	A	90	GLU	-1	-0.794	-0.894	40.383	7.388	7.388	0.000	0.000	0.000	0.000
38	A	91	VAL	0	0.002	0.015	39.792	0.177	0.177	0.000	0.000	0.000	0.000
39	A	92	GLN	0	-0.048	-0.036	37.093	0.016	0.016	0.000	0.000	0.000	0.000
40	A	93	ALA	0	0.032	0.015	35.854	0.323	0.323	0.000	0.000	0.000	0.000
41	A	94	ASN	0	-0.015	-0.004	35.861	0.267	0.267	0.000	0.000	0.000	0.000
42	A	95	PHE	0	0.040	0.018	34.352	0.209	0.209	0.000	0.000	0.000	0.000
43	A	96	ILE	0	0.029	0.012	29.099	0.298	0.298	0.000	0.000	0.000	0.000
44	A	97	SER	0	-0.062	-0.004	30.872	0.362	0.362	0.000	0.000	0.000	0.000
45	A	98	ARG	1	0.803	0.864	31.329	-8.502	-8.502	0.000	0.000	0.000	0.000
46	A	99	PHE	0	0.029	0.016	24.467	0.372	0.372	0.000	0.000	0.000	0.000
47	A	100	SER	0	-0.033	-0.047	26.608	0.448	0.448	0.000	0.000	0.000	0.000
48	A	101	SER	0	-0.024	0.007	26.376	0.438	0.438	0.000	0.000	0.000	0.000
49	A	102	ALA	0	0.087	0.051	26.750	0.370	0.370	0.000	0.000	0.000	0.000
50	A	103	PHE	0	0.029	-0.005	19.662	0.645	0.645	0.000	0.000	0.000	0.000
51	A	104	SER	0	-0.103	-0.064	21.926	0.711	0.711	0.000	0.000	0.000	0.000
52	A	105	ALA	0	0.033	0.018	22.553	0.458	0.458	0.000	0.000	0.000	0.000
53	A	106	LEU	0	0.018	0.000	18.918	0.511	0.511	0.000	0.000	0.000	0.000
54	A	107	SER	0	-0.101	-0.068	17.782	0.843	0.843	0.000	0.000	0.000	0.000
55	A	108	GLU	-1	-0.912	-0.963	17.617	16.584	16.584	0.000	0.000	0.000	0.000
56	A	109	VAL	0	-0.041	-0.019	19.076	0.392	0.392	0.000	0.000	0.000	0.000
57	A	110	LEU	0	0.004	-0.005	14.697	0.515	0.515	0.000	0.000	0.000	0.000
58	A	111	ASP	-1	-0.795	-0.856	13.928	23.400	23.400	0.000	0.000	0.000	0.000
59	A	112	ASN	0	-0.037	-0.012	15.339	0.349	0.349	0.000	0.000	0.000	0.000
60	A	113	GLN	0	-0.067	-0.028	13.556	-1.911	-1.911	0.000	0.000	0.000	0.000
61	A	114	LYS	1	0.842	0.902	13.066	-21.020	-21.020	0.000	0.000	0.000	0.000
62	A	115	GLU	-1	-0.915	-0.953	9.867	26.983	26.983	0.000	0.000	0.000	0.000
63	A	116	ARG	1	0.824	0.899	10.464	-21.981	-21.981	0.000	0.000	0.000	0.000
64	A	117	GLU	-1	-0.755	-0.831	9.494	27.117	27.117	0.000	0.000	0.000	0.000
65	A	118	LYS	1	0.866	0.924	10.900	-22.105	-22.105	0.000	0.000	0.000	0.000
66	A	119	LEU	0	0.052	0.038	12.618	0.952	0.952	0.000	0.000	0.000	0.000
67	A	120	THR	0	-0.028	-0.003	15.362	-0.511	-0.511	0.000	0.000	0.000	0.000
68	A	121	ILE	0	0.028	0.003	18.074	-0.107	-0.107	0.000	0.000	0.000	0.000
69	A	122	GLU	-1	-0.823	-0.879	21.277	14.762	14.762	0.000	0.000	0.000	0.000
70	A	123	GLN	0	0.059	0.024	23.945	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	124	SER	0	-0.010	-0.030	24.203	0.202	0.202	0.000	0.000	0.000	0.000
72	A	125	VAL	0	-0.014	-0.001	25.606	0.142	0.142	0.000	0.000	0.000	0.000
73	A	126	LYS	1	0.784	0.883	22.438	-14.317	-14.317	0.000	0.000	0.000	0.000
74	A	127	GLY	0	0.050	0.028	28.845	-0.268	-0.268	0.000	0.000	0.000	0.000
75	A	128	GLN	0	-0.083	-0.041	31.376	-0.413	-0.413	0.000	0.000	0.000	0.000
76	A	129	ALA	0	-0.009	-0.011	31.219	0.304	0.304	0.000	0.000	0.000	0.000
77	A	130	LEU	0	0.015	0.019	30.447	0.245	0.245	0.000	0.000	0.000	0.000
78	A	131	PRO	0	-0.016	-0.010	27.494	-0.293	-0.293	0.000	0.000	0.000	0.000
79	A	132	LEU	0	0.019	0.014	25.615	0.059	0.059	0.000	0.000	0.000	0.000
80	A	133	SER	0	-0.001	0.010	20.884	-0.190	-0.190	0.000	0.000	0.000	0.000
81	A	134	VAL	0	0.004	0.010	19.310	0.105	0.105	0.000	0.000	0.000	0.000
82	A	135	SER	0	-0.055	-0.035	14.759	0.733	0.733	0.000	0.000	0.000	0.000
83	A	136	TYR	0	-0.013	-0.028	10.875	0.294	0.294	0.000	0.000	0.000	0.000
84	A	137	VAL	0	-0.006	0.009	7.414	0.779	0.779	0.000	0.000	0.000	0.000
85	A	138	SER	0	0.014	0.016	7.131	0.573	0.573	0.000	0.000	0.000	0.000
86	A	139	THR	0	0.016	-0.003	2.692	5.996	6.710	0.228	-0.254	-0.689	0.000
87	A	140	THR	0	-0.047	-0.053	2.964	0.745	2.563	0.313	-0.992	-1.138	-0.010
88	A	141	ALA	0	0.056	0.033	5.506	-1.484	-1.484	0.000	0.000	0.000	0.000
89	A	142	GLU	-1	-0.704	-0.841	7.933	23.637	23.637	0.000	0.000	0.000	0.000
90	A	143	GLY	0	-0.005	0.008	8.973	-1.589	-1.589	0.000	0.000	0.000	0.000
91	A	144	ALA	0	0.004	-0.004	8.594	-1.115	-1.115	0.000	0.000	0.000	0.000
92	A	145	GLN	0	-0.070	-0.051	10.408	-1.121	-1.121	0.000	0.000	0.000	0.000
93	A	146	ARG	1	0.816	0.894	11.235	-22.343	-22.343	0.000	0.000	0.000	0.000
94	A	147	ARG	1	0.910	0.940	12.251	-20.182	-20.182	0.000	0.000	0.000	0.000
95	A	148	LEU	0	-0.027	0.000	14.329	-0.796	-0.796	0.000	0.000	0.000	0.000
96	A	149	ALA	0	-0.018	-0.016	16.082	-1.036	-1.036	0.000	0.000	0.000	0.000
97	A	150	GLU	-1	-0.877	-0.925	15.815	17.332	17.332	0.000	0.000	0.000	0.000
98	A	151	TYR	0	0.015	-0.021	14.147	-1.141	-1.141	0.000	0.000	0.000	0.000
99	A	152	ILE	0	-0.048	-0.024	19.402	-0.633	-0.633	0.000	0.000	0.000	0.000
100	A	153	GLN	0	-0.056	-0.039	21.954	-0.535	-0.535	0.000	0.000	0.000	0.000
101	A	154	GLN	0	0.015	0.015	20.925	0.040	0.040	0.000	0.000	0.000	0.000
102	A	155	VAL	0	0.032	0.017	23.108	-0.441	-0.441	0.000	0.000	0.000	0.000
103	A	156	ASP	-1	-0.799	-0.897	25.644	10.163	10.163	0.000	0.000	0.000	0.000
104	A	157	GLU	-1	-0.856	-0.924	26.865	11.165	11.165	0.000	0.000	0.000	0.000
105	A	158	GLU	-1	-0.962	-0.970	26.443	11.624	11.624	0.000	0.000	0.000	0.000
106	A	159	VAL	0	0.007	-0.007	29.232	-0.414	-0.414	0.000	0.000	0.000	0.000
107	A	160	ALA	0	0.026	0.025	31.485	-0.412	-0.412	0.000	0.000	0.000	0.000
108	A	161	LYS	1	0.799	0.898	32.784	-9.055	-9.055	0.000	0.000	0.000	0.000
109	A	162	GLU	-1	-0.830	-0.907	33.461	9.237	9.237	0.000	0.000	0.000	0.000
110	A	163	LEU	0	0.033	0.014	34.829	-0.342	-0.342	0.000	0.000	0.000	0.000
111	A	164	GLU	-1	-0.831	-0.898	37.280	7.811	7.811	0.000	0.000	0.000	0.000
112	A	165	VAL	0	0.003	-0.002	38.087	-0.265	-0.265	0.000	0.000	0.000	0.000
113	A	166	ASP	-1	-0.757	-0.862	39.257	8.031	8.031	0.000	0.000	0.000	0.000
114	A	167	LEU	0	-0.055	-0.012	41.363	-0.256	-0.256	0.000	0.000	0.000	0.000
115	A	168	LYS	1	0.870	0.920	41.533	-7.839	-7.839	0.000	0.000	0.000	0.000
116	A	169	ASP	-1	-0.856	-0.912	44.037	7.054	7.054	0.000	0.000	0.000	0.000
117	A	170	ASN	0	-0.046	-0.040	44.616	-0.324	-0.324	0.000	0.000	0.000	0.000
118	A	171	ILE	0	-0.012	-0.004	46.788	-0.177	-0.177	0.000	0.000	0.000	0.000
119	A	172	THR	0	-0.043	-0.013	48.387	-0.225	-0.225	0.000	0.000	0.000	0.000
120	A	173	LEU	0	0.010	-0.003	48.332	-0.187	-0.187	0.000	0.000	0.000	0.000
121	A	174	GLN	0	0.015	0.006	51.432	-0.152	-0.152	0.000	0.000	0.000	0.000
122	A	175	THR	0	-0.048	-0.036	53.291	-0.180	-0.180	0.000	0.000	0.000	0.000
123	A	176	LYS	1	0.787	0.886	54.460	-5.767	-5.767	0.000	0.000	0.000	0.000
124	A	177	THR	0	-0.015	-0.009	55.454	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	178	LEU	0	0.029	0.009	56.608	-0.129	-0.129	0.000	0.000	0.000	0.000
126	A	179	GLN	0	-0.015	0.000	59.270	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	180	GLU	-1	-0.771	-0.860	59.852	5.359	5.359	0.000	0.000	0.000	0.000
128	A	181	SER	0	-0.053	-0.027	61.976	-0.115	-0.115	0.000	0.000	0.000	0.000
129	A	182	LEU	0	-0.018	-0.015	63.031	-0.108	-0.108	0.000	0.000	0.000	0.000
130	A	183	GLU	-1	-0.867	-0.935	63.331	5.068	5.068	0.000	0.000	0.000	0.000
131	A	184	THR	0	-0.024	-0.015	65.678	-0.086	-0.086	0.000	0.000	0.000	0.000
132	A	185	GLN	0	-0.061	-0.035	67.864	-0.148	-0.148	0.000	0.000	0.000	0.000
133	A	186	GLU	-1	-0.855	-0.942	68.941	4.664	4.664	0.000	0.000	0.000	0.000
134	A	187	VAL	0	0.017	0.031	70.885	-0.071	-0.071	0.000	0.000	0.000	0.000
135	A	188	VAL	0	0.057	0.031	72.381	-0.080	-0.080	0.000	0.000	0.000	0.000
136	A	189	ALA	0	-0.060	-0.025	73.789	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	190	GLN	0	-0.007	-0.004	75.472	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	191	GLU	-1	-0.870	-0.935	76.085	4.224	4.224	0.000	0.000	0.000	0.000
139	A	192	GLN	0	-0.036	-0.025	78.404	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	193	LYS	1	0.844	0.903	77.185	-4.272	-4.272	0.000	0.000	0.000	0.000
141	A	194	ASP	-1	-0.816	-0.888	81.208	3.906	3.906	0.000	0.000	0.000	0.000
142	A	195	LEU	0	0.012	0.021	82.849	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	196	ARG	1	0.948	0.976	83.414	-3.952	-3.952	0.000	0.000	0.000	0.000
144	A	197	ILE	0	-0.013	-0.009	86.018	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	198	LYS	1	0.817	0.889	85.216	-3.854	-3.854	0.000	0.000	0.000	0.000
146	A	199	GLN	0	0.011	-0.006	86.550	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	200	ILE	0	-0.039	-0.007	89.685	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	201	GLU	-1	-0.817	-0.887	92.027	3.391	3.391	0.000	0.000	0.000	0.000
149	A	202	GLU	-1	-0.865	-0.888	92.975	3.474	3.474	0.000	0.000	0.000	0.000
150	A	203	ALA	0	-0.008	-0.011	95.095	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	204	LEU	0	-0.035	-0.025	98.003	-0.017	-0.017	0.000	0.000	0.000	0.000
152	A	205	ARG	1	0.812	0.874	94.682	-3.443	-3.443	0.000	0.000	0.000	0.000
153	A	206	TYR	0	-0.028	-0.032	94.483	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	207	ALA	0	-0.018	-0.010	100.724	0.002	0.002	0.000	0.000	0.000	0.000
155	A	208	ASP	-1	-0.859	-0.926	100.706	3.167	3.167	0.000	0.000	0.000	0.000
156	A	209	GLU	-1	-0.880	-0.947	97.591	3.348	3.348	0.000	0.000	0.000	0.000
157	A	210	ALA	0	-0.029	-0.005	96.275	0.046	0.046	0.000	0.000	0.000	0.000
158	A	211	LYS	1	0.801	0.881	95.472	-3.354	-3.354	0.000	0.000	0.000	0.000
159	A	212	ILE	0	-0.014	0.009	95.446	0.027	0.027	0.000	0.000	0.000	0.000
160	A	213	THR	0	-0.065	-0.015	91.303	0.039	0.039	0.000	0.000	0.000	0.000
161	A	214	GLN	0	-0.051	-0.023	90.868	0.024	0.024	0.000	0.000	0.000	0.000
162	A	247	PRO	0	0.017	-0.019	80.152	0.016	0.016	0.000	0.000	0.000	0.000
163	A	248	LEU	0	-0.020	0.008	77.035	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	249	VAL	0	0.011	0.013	75.460	0.047	0.047	0.000	0.000	0.000	0.000
165	A	250	PHE	0	0.011	-0.002	72.111	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	251	SER	0	0.028	0.017	71.170	0.004	0.004	0.000	0.000	0.000	0.000
167	A	252	PRO	0	0.062	0.018	69.475	0.051	0.051	0.000	0.000	0.000	0.000
168	A	253	ALA	0	0.036	0.028	66.621	0.075	0.075	0.000	0.000	0.000	0.000
169	A	254	TYR	0	0.047	0.017	65.703	0.054	0.054	0.000	0.000	0.000	0.000
170	A	255	TYR	0	-0.031	0.001	66.619	0.021	0.021	0.000	0.000	0.000	0.000
171	A	256	GLN	0	0.017	0.002	62.226	0.061	0.061	0.000	0.000	0.000	0.000
172	A	257	THR	0	-0.010	-0.015	61.725	0.088	0.088	0.000	0.000	0.000	0.000
173	A	258	LYS	1	0.841	0.906	61.457	-4.756	-4.756	0.000	0.000	0.000	0.000
174	A	259	GLN	0	-0.051	-0.026	59.140	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	260	THR	0	0.039	0.007	57.586	0.061	0.061	0.000	0.000	0.000	0.000
176	A	261	LEU	0	0.011	0.016	56.906	0.117	0.117	0.000	0.000	0.000	0.000
177	A	262	LEU	0	-0.024	-0.007	57.196	0.078	0.078	0.000	0.000	0.000	0.000
178	A	263	ASP	-1	-0.831	-0.915	54.897	5.728	5.728	0.000	0.000	0.000	0.000
179	A	264	ILE	0	-0.009	-0.004	52.334	0.140	0.140	0.000	0.000	0.000	0.000
180	A	265	LYS	1	0.838	0.922	52.187	-5.546	-5.546	0.000	0.000	0.000	0.000
181	A	266	ASN	0	-0.064	-0.031	52.874	0.057	0.057	0.000	0.000	0.000	0.000
182	A	267	LEU	0	0.039	0.043	46.323	0.058	0.058	0.000	0.000	0.000	0.000
183	A	268	LYS	1	0.801	0.888	46.915	-6.167	-6.167	0.000	0.000	0.000	0.000
184	A	269	VAL	0	0.013	0.002	41.221	0.052	0.052	0.000	0.000	0.000	0.000
185	A	270	THR	0	0.009	0.008	39.250	0.018	0.018	0.000	0.000	0.000	0.000
186	A	271	ALA	0	0.053	0.029	36.319	0.074	0.074	0.000	0.000	0.000	0.000
187	A	272	ASP	-1	-0.905	-0.949	34.884	8.769	8.769	0.000	0.000	0.000	0.000
188	A	273	THR	0	-0.089	-0.050	35.696	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	274	VAL	0	-0.049	-0.014	36.056	-0.084	-0.084	0.000	0.000	0.000	0.000
190	A	275	HIS	0	-0.049	-0.027	30.114	0.046	0.046	0.000	0.000	0.000	0.000
191	A	276	VAL	0	-0.001	-0.004	29.860	-0.236	-0.236	0.000	0.000	0.000	0.000
192	A	277	TYR	0	-0.055	-0.045	25.291	0.243	0.243	0.000	0.000	0.000	0.000
193	A	278	ARG	1	0.867	0.926	29.298	-9.646	-9.646	0.000	0.000	0.000	0.000
194	A	279	TYR	0	0.014	-0.002	21.894	0.364	0.364	0.000	0.000	0.000	0.000
195	A	280	VAL	0	-0.045	-0.025	25.920	-0.474	-0.474	0.000	0.000	0.000	0.000
196	A	281	MET	0	-0.049	-0.020	18.760	-0.230	-0.230	0.000	0.000	0.000	0.000
197	A	282	LYS	1	0.957	0.981	20.725	-12.298	-12.298	0.000	0.000	0.000	0.000
198	A	283	PRO	0	0.040	0.023	16.195	0.101	0.101	0.000	0.000	0.000	0.000
199	A	284	THR	0	0.002	0.021	14.195	-0.229	-0.229	0.000	0.000	0.000	0.000
200	A	285	LEU	0	0.015	0.026	11.377	1.176	1.176	0.000	0.000	0.000	0.000
201	A	286	PRO	0	-0.069	-0.024	8.732	-0.807	-0.807	0.000	0.000	0.000	0.000
202	A	287	VAL	0	0.025	0.008	9.624	1.444	1.444	0.000	0.000	0.000	0.000
203	A	288	ARG	1	0.795	0.909	9.362	-25.697	-25.697	0.000	0.000	0.000	0.000
204	A	289	ARG	1	0.894	0.932	1.988	-73.203	-75.687	11.804	-4.787	-4.533	0.045
205	A	290	ASP	-1	-0.775	-0.894	6.374	31.505	31.505	0.000	0.000	0.000	0.000
206	A	291	SER	0	0.000	-0.022	5.965	6.802	6.802	0.000	0.000	0.000	0.000
207	A	292	PRO	0	-0.016	0.020	8.008	-3.125	-3.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:54:GLU)