FMO DATABASE

FMODB ID: 53M2Z

Calculation Name: 3L2O-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L2O

Chain ID: B

ChEMBL ID:

UniProt ID: Q9UKT5

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3621039.427142
FMO2-HF: Nuclear repulsion	3508375.60359
FMO2-HF: Total energy	-112663.823552
FMO2-MP2: Total energy	-112989.011917

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:55:ALA)

Summations of interaction energy for fragment #1(B:55:ALA)

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.
-1.727	1.657	2.547	-2.182	-3.752	-0.001

Interaction energy analysis for fragmet #1(B:55:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.002

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	57	SER	0	0.018	0.033	3.334	-1.280	1.038	-0.007	-1.167	-1.146	0.001
4	B	58	THR	0	0.010	-0.013	4.131	-0.811	-0.680	0.000	-0.038	-0.093	0.000
5	B	59	LEU	0	0.057	-0.002	6.807	-0.034	-0.034	0.000	0.000	0.000	0.000
6	B	60	THR	0	0.014	-0.010	2.314	-0.339	-0.218	1.582	-0.535	-1.168	-0.002
7	B	61	ARG	1	0.927	0.956	2.267	1.277	1.984	0.965	-0.424	-1.248	0.000
8	B	62	LEU	0	-0.058	0.033	3.893	0.157	0.264	0.007	-0.018	-0.097	0.000
9	B	63	PRO	0	0.039	0.022	7.425	-0.061	-0.061	0.000	0.000	0.000	0.000
10	B	64	ILE	0	0.103	0.061	9.641	0.039	0.039	0.000	0.000	0.000	0.000
11	B	65	ASP	-1	-0.881	-0.945	11.073	-0.410	-0.410	0.000	0.000	0.000	0.000
12	B	66	VAL	0	0.024	0.000	12.077	0.031	0.031	0.000	0.000	0.000	0.000
13	B	67	GLN	0	-0.028	0.028	6.175	0.127	0.127	0.000	0.000	0.000	0.000
14	B	68	LEU	0	0.057	0.028	11.652	0.045	0.045	0.000	0.000	0.000	0.000
15	B	69	TYR	0	0.018	0.022	14.713	0.046	0.046	0.000	0.000	0.000	0.000
16	B	70	ILE	0	-0.045	0.011	11.982	0.030	0.030	0.000	0.000	0.000	0.000
17	B	71	LEU	0	-0.019	-0.020	12.607	0.036	0.036	0.000	0.000	0.000	0.000
18	B	72	SER	0	-0.074	-0.066	16.208	0.037	0.037	0.000	0.000	0.000	0.000
19	B	73	PHE	0	-0.053	-0.031	19.111	0.026	0.026	0.000	0.000	0.000	0.000
20	B	74	LEU	0	-0.049	-0.004	15.960	0.011	0.011	0.000	0.000	0.000	0.000
21	B	75	SER	0	0.005	0.010	20.477	0.011	0.011	0.000	0.000	0.000	0.000
22	B	76	PRO	0	0.088	0.012	21.309	-0.008	-0.008	0.000	0.000	0.000	0.000
23	B	77	HIS	0	0.016	0.018	21.539	0.008	0.008	0.000	0.000	0.000	0.000
24	B	78	ASP	-1	-0.864	-0.927	19.140	-0.149	-0.149	0.000	0.000	0.000	0.000
25	B	79	LEU	0	0.002	-0.012	16.641	-0.007	-0.007	0.000	0.000	0.000	0.000
26	B	80	CYS	0	-0.022	-0.010	16.770	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	81	GLN	0	0.037	0.009	17.735	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	82	LEU	0	-0.031	0.000	11.037	0.005	0.005	0.000	0.000	0.000	0.000
29	B	83	GLY	0	0.056	0.041	12.880	-0.023	-0.023	0.000	0.000	0.000	0.000
30	B	84	SER	0	-0.037	-0.023	13.957	0.021	0.021	0.000	0.000	0.000	0.000
31	B	85	THR	0	-0.114	-0.071	10.843	0.016	0.016	0.000	0.000	0.000	0.000
32	B	86	ASN	0	-0.013	0.002	11.231	0.019	0.019	0.000	0.000	0.000	0.000
33	B	87	HIS	0	-0.043	-0.032	7.669	-0.095	-0.095	0.000	0.000	0.000	0.000
34	B	88	TYR	0	0.025	-0.041	6.395	-0.059	-0.059	0.000	0.000	0.000	0.000
35	B	89	TRP	0	0.038	0.022	6.625	-0.021	-0.021	0.000	0.000	0.000	0.000
36	B	90	ASN	0	-0.029	0.003	10.201	0.005	0.005	0.000	0.000	0.000	0.000
37	B	91	GLU	-1	-0.941	-0.972	11.273	-0.134	-0.134	0.000	0.000	0.000	0.000
38	B	92	THR	0	-0.030	-0.035	9.659	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	93	VAL	0	-0.024	0.000	12.477	0.009	0.009	0.000	0.000	0.000	0.000
40	B	94	ARG	1	0.903	0.943	14.755	0.143	0.143	0.000	0.000	0.000	0.000
41	B	95	ASP	-1	-0.871	-0.927	14.962	-0.265	-0.265	0.000	0.000	0.000	0.000
42	B	96	PRO	0	0.047	0.007	16.904	0.010	0.010	0.000	0.000	0.000	0.000
43	B	97	ILE	0	-0.012	-0.005	17.794	0.016	0.016	0.000	0.000	0.000	0.000
44	B	98	LEU	0	-0.050	-0.015	16.615	0.005	0.005	0.000	0.000	0.000	0.000
45	B	99	TRP	0	0.029	0.001	19.316	0.022	0.022	0.000	0.000	0.000	0.000
46	B	100	ARG	1	0.917	0.999	22.578	0.149	0.149	0.000	0.000	0.000	0.000
47	B	101	TYR	0	-0.043	-0.026	22.350	0.011	0.011	0.000	0.000	0.000	0.000
48	B	102	PHE	0	-0.027	-0.027	20.381	0.008	0.008	0.000	0.000	0.000	0.000
49	B	103	LEU	0	-0.006	0.021	25.285	0.009	0.009	0.000	0.000	0.000	0.000
50	B	104	LEU	0	-0.011	-0.025	27.749	0.008	0.008	0.000	0.000	0.000	0.000
51	B	105	ARG	1	0.848	0.911	24.376	0.144	0.144	0.000	0.000	0.000	0.000
52	B	106	ASP	-1	-0.697	-0.754	28.417	-0.114	-0.114	0.000	0.000	0.000	0.000
53	B	107	LEU	0	-0.018	0.000	31.324	0.005	0.005	0.000	0.000	0.000	0.000
54	B	108	PRO	0	-0.107	-0.064	32.862	0.005	0.005	0.000	0.000	0.000	0.000
55	B	109	SER	0	-0.093	-0.037	33.687	0.002	0.002	0.000	0.000	0.000	0.000
56	B	110	TRP	0	0.039	0.028	30.754	0.004	0.004	0.000	0.000	0.000	0.000
57	B	111	SER	0	-0.007	-0.011	37.350	0.000	0.000	0.000	0.000	0.000	0.000
58	B	112	SER	0	-0.051	-0.029	40.055	0.003	0.003	0.000	0.000	0.000	0.000
59	B	113	VAL	0	0.057	0.018	38.958	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	114	ASP	-1	-0.909	-0.929	40.857	-0.044	-0.044	0.000	0.000	0.000	0.000
61	B	115	TRP	0	0.007	-0.027	41.793	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	116	LYS	1	0.944	0.973	39.136	0.038	0.038	0.000	0.000	0.000	0.000
63	B	117	SER	0	0.036	0.026	37.245	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	118	LEU	0	-0.041	-0.017	36.928	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	119	PRO	0	-0.072	-0.047	33.932	0.000	0.000	0.000	0.000	0.000	0.000
66	B	120	ASP	-1	-0.849	-0.916	34.748	-0.056	-0.056	0.000	0.000	0.000	0.000
67	B	121	LEU	0	0.037	0.032	36.409	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	122	GLU	-1	-0.817	-0.934	35.429	-0.077	-0.077	0.000	0.000	0.000	0.000
69	B	123	ILE	0	-0.083	-0.049	35.075	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	124	LEU	0	0.013	0.010	33.239	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	125	LYS	1	0.858	0.959	30.829	0.078	0.078	0.000	0.000	0.000	0.000
72	B	126	LYS	1	0.871	0.910	30.170	0.080	0.080	0.000	0.000	0.000	0.000
73	B	127	PRO	0	-0.042	0.037	29.870	0.003	0.003	0.000	0.000	0.000	0.000
74	B	128	ILE	0	-0.167	-0.101	27.264	-0.011	-0.011	0.000	0.000	0.000	0.000
75	B	129	SER	0	-0.048	-0.060	23.408	0.000	0.000	0.000	0.000	0.000	0.000
76	B	130	GLU	-1	-1.004	-0.979	23.592	-0.120	-0.120	0.000	0.000	0.000	0.000
77	B	131	VAL	0	0.089	0.048	25.832	0.007	0.007	0.000	0.000	0.000	0.000
78	B	132	THR	-1	-0.789	-0.938	29.352	-0.088	-0.088	0.000	0.000	0.000	0.000
79	B	133	ASP	-1	-0.801	-0.881	29.142	-0.087	-0.087	0.000	0.000	0.000	0.000
80	B	134	GLY	0	-0.057	-0.038	30.899	0.005	0.005	0.000	0.000	0.000	0.000
81	B	135	ALA	0	-0.061	-0.033	27.679	-0.006	-0.006	0.000	0.000	0.000	0.000
82	B	136	PHE	0	0.036	0.019	27.150	0.005	0.005	0.000	0.000	0.000	0.000
83	B	137	PHE	0	-0.109	-0.017	21.988	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	138	ASP	-1	-0.757	-0.938	24.008	-0.096	-0.096	0.000	0.000	0.000	0.000
85	B	139	TYR	0	0.018	-0.007	23.996	-0.002	-0.002	0.000	0.000	0.000	0.000
86	B	140	MET	0	-0.028	0.023	21.099	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	141	ALA	0	-0.014	-0.006	24.696	0.006	0.006	0.000	0.000	0.000	0.000
88	B	142	VAL	0	0.008	-0.009	27.856	0.004	0.004	0.000	0.000	0.000	0.000
89	B	143	TYR	0	-0.081	-0.137	26.822	0.004	0.004	0.000	0.000	0.000	0.000
90	B	144	ARG	1	0.843	0.911	27.607	0.073	0.073	0.000	0.000	0.000	0.000
91	B	145	MET	0	-0.020	0.013	30.157	0.004	0.004	0.000	0.000	0.000	0.000
92	B	146	CYS	0	-0.029	0.002	32.521	0.002	0.002	0.000	0.000	0.000	0.000
93	B	147	CYS	0	-0.040	-0.004	31.039	0.000	0.000	0.000	0.000	0.000	0.000
94	B	148	PRO	0	0.053	0.039	33.133	0.003	0.003	0.000	0.000	0.000	0.000
95	B	149	TYR	0	-0.040	-0.033	30.632	0.004	0.004	0.000	0.000	0.000	0.000
96	B	171	LEU	0	-0.100	-0.052	29.249	0.000	0.000	0.000	0.000	0.000	0.000
97	B	172	ILE	0	0.084	0.056	33.417	0.001	0.001	0.000	0.000	0.000	0.000
98	B	173	ILE	0	-0.055	-0.022	31.233	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	174	GLN	0	0.042	0.013	31.518	0.000	0.000	0.000	0.000	0.000	0.000
100	B	175	ASN	0	-0.015	-0.033	33.052	0.000	0.000	0.000	0.000	0.000	0.000
101	B	176	GLU	-1	-0.978	-0.971	35.021	-0.016	-0.016	0.000	0.000	0.000	0.000
102	B	177	PRO	0	0.036	0.019	37.542	0.001	0.001	0.000	0.000	0.000	0.000
103	B	178	ARG	1	0.846	0.917	36.822	0.015	0.015	0.000	0.000	0.000	0.000
104	B	179	PHE	0	0.040	0.016	41.565	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	180	ALA	0	0.010	0.007	45.167	0.002	0.002	0.000	0.000	0.000	0.000
106	B	181	MET	0	-0.026	-0.007	47.012	0.000	0.000	0.000	0.000	0.000	0.000
107	B	182	PHE	0	0.009	0.003	50.080	0.001	0.001	0.000	0.000	0.000	0.000
108	B	183	GLY	0	0.062	0.023	52.739	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	184	PRO	0	0.009	0.015	56.508	0.001	0.001	0.000	0.000	0.000	0.000
110	B	185	GLY	0	-0.017	-0.029	59.501	0.001	0.001	0.000	0.000	0.000	0.000
111	B	186	LEU	0	-0.069	-0.038	53.169	0.001	0.001	0.000	0.000	0.000	0.000
112	B	187	GLU	-1	-0.963	-0.990	57.053	0.001	0.001	0.000	0.000	0.000	0.000
113	B	188	GLU	-1	-0.942	-0.955	59.758	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	189	LEU	0	-0.043	-0.011	60.532	0.000	0.000	0.000	0.000	0.000	0.000
115	B	190	ASN	0	0.005	-0.007	62.755	0.001	0.001	0.000	0.000	0.000	0.000
116	B	191	THR	0	-0.014	0.018	60.563	0.001	0.001	0.000	0.000	0.000	0.000
117	B	192	SER	0	0.002	-0.001	56.531	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	193	LEU	0	0.099	0.034	55.024	0.000	0.000	0.000	0.000	0.000	0.000
119	B	194	VAL	0	-0.015	0.005	51.096	0.000	0.000	0.000	0.000	0.000	0.000
120	B	195	LEU	0	-0.005	-0.016	52.294	0.000	0.000	0.000	0.000	0.000	0.000
121	B	196	SER	0	0.041	0.038	54.384	0.001	0.001	0.000	0.000	0.000	0.000
122	B	197	LEU	0	-0.041	-0.025	50.529	0.000	0.000	0.000	0.000	0.000	0.000
123	B	198	MET	0	-0.046	-0.040	46.872	0.000	0.000	0.000	0.000	0.000	0.000
124	B	199	SER	0	-0.056	-0.020	50.015	0.001	0.001	0.000	0.000	0.000	0.000
125	B	200	SER	0	-0.013	-0.007	51.214	0.000	0.000	0.000	0.000	0.000	0.000
126	B	201	GLU	-1	-0.938	-0.978	50.235	0.005	0.005	0.000	0.000	0.000	0.000
127	B	202	GLU	-1	-0.931	-0.968	49.159	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	203	LEU	0	-0.031	-0.008	47.518	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	204	CYS	0	-0.056	-0.011	43.585	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	205	PRO	0	0.028	0.040	43.751	0.000	0.000	0.000	0.000	0.000	0.000
131	B	206	THR	0	-0.046	-0.042	40.565	0.002	0.002	0.000	0.000	0.000	0.000
132	B	207	ALA	0	-0.021	-0.015	40.214	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	208	GLY	0	0.036	0.028	38.494	0.000	0.000	0.000	0.000	0.000	0.000
134	B	209	LEU	0	0.022	-0.008	32.175	0.003	0.003	0.000	0.000	0.000	0.000
135	B	210	PRO	0	-0.021	-0.001	32.099	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	211	GLN	0	0.002	-0.008	26.952	0.001	0.001	0.000	0.000	0.000	0.000
137	B	212	ARG	1	0.950	0.980	27.049	0.008	0.008	0.000	0.000	0.000	0.000
138	B	213	GLN	0	0.081	0.021	31.948	0.005	0.005	0.000	0.000	0.000	0.000
139	B	214	ILE	0	-0.050	0.022	34.659	0.001	0.001	0.000	0.000	0.000	0.000
140	B	215	ASP	-1	-0.938	-0.989	36.525	-0.011	-0.011	0.000	0.000	0.000	0.000
141	B	216	GLY	0	-0.034	-0.030	38.397	0.000	0.000	0.000	0.000	0.000	0.000
142	B	217	ILE	0	-0.012	-0.002	41.039	0.001	0.001	0.000	0.000	0.000	0.000
143	B	218	GLY	0	-0.006	-0.002	40.578	0.001	0.001	0.000	0.000	0.000	0.000
144	B	219	SER	0	0.047	0.003	36.461	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	220	GLY	0	-0.010	0.012	39.196	-0.002	-0.002	0.000	0.000	0.000	0.000
146	B	221	VAL	0	-0.049	-0.041	41.859	0.002	0.002	0.000	0.000	0.000	0.000
147	B	222	ASN	0	-0.026	-0.002	37.473	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	223	PHE	0	0.042	0.009	41.676	0.002	0.002	0.000	0.000	0.000	0.000
149	B	224	GLN	0	-0.027	-0.026	40.977	-0.003	-0.003	0.000	0.000	0.000	0.000
150	B	225	LEU	0	0.036	0.019	43.530	0.001	0.001	0.000	0.000	0.000	0.000
151	B	226	ASN	0	0.002	-0.019	45.270	0.000	0.000	0.000	0.000	0.000	0.000
152	B	227	ASN	0	-0.091	-0.040	42.700	0.000	0.000	0.000	0.000	0.000	0.000
153	B	228	GLN	0	0.040	0.027	41.255	0.000	0.000	0.000	0.000	0.000	0.000
154	B	229	HIS	0	0.038	0.027	40.458	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	230	LYS	1	0.937	0.978	35.798	0.017	0.017	0.000	0.000	0.000	0.000
156	B	231	PHE	0	0.025	0.016	40.459	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	232	ASN	0	0.002	0.010	39.629	0.001	0.001	0.000	0.000	0.000	0.000
158	B	233	ILE	0	0.022	0.022	41.768	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	234	LEU	0	0.011	0.018	41.071	0.002	0.002	0.000	0.000	0.000	0.000
160	B	235	ILE	0	-0.008	-0.004	44.885	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	236	LEU	0	-0.016	-0.018	46.255	0.001	0.001	0.000	0.000	0.000	0.000
162	B	237	TYR	0	0.038	0.006	49.627	0.000	0.000	0.000	0.000	0.000	0.000
163	B	238	SER	0	-0.012	-0.003	51.699	0.000	0.000	0.000	0.000	0.000	0.000
164	B	239	THR	0	0.021	0.018	51.475	0.000	0.000	0.000	0.000	0.000	0.000
165	B	240	THR	0	-0.065	-0.051	52.084	0.000	0.000	0.000	0.000	0.000	0.000
166	B	241	ARG	1	0.954	0.988	50.830	0.007	0.007	0.000	0.000	0.000	0.000
167	B	272	ARG	1	0.954	0.952	55.026	0.010	0.010	0.000	0.000	0.000	0.000
168	B	273	TYR	0	0.046	0.009	53.280	0.001	0.001	0.000	0.000	0.000	0.000
169	B	274	SER	0	-0.010	0.002	54.771	0.001	0.001	0.000	0.000	0.000	0.000
170	B	275	VAL	0	0.051	0.062	49.977	0.001	0.001	0.000	0.000	0.000	0.000
171	B	276	ILE	0	-0.010	0.003	48.151	0.000	0.000	0.000	0.000	0.000	0.000
172	B	277	PRO	0	0.005	0.001	45.389	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	278	GLN	0	0.010	-0.016	43.543	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	279	ILE	0	0.075	0.021	43.846	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	280	GLN	0	0.000	0.009	45.190	0.000	0.000	0.000	0.000	0.000	0.000
176	B	281	LYS	1	0.931	0.985	35.661	0.010	0.010	0.000	0.000	0.000	0.000
177	B	282	VAL	0	-0.010	-0.001	40.893	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	283	CYS	0	-0.025	-0.019	42.971	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	284	GLU	-1	-0.972	-0.966	40.047	-0.027	-0.027	0.000	0.000	0.000	0.000
180	B	285	VAL	0	-0.052	-0.023	36.553	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	286	VAL	0	-0.066	-0.014	39.499	0.000	0.000	0.000	0.000	0.000	0.000
182	B	287	ASP	-1	-0.792	-0.888	40.381	-0.026	-0.026	0.000	0.000	0.000	0.000
183	B	288	GLY	0	0.009	-0.013	43.139	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	289	PHE	0	-0.067	-0.033	46.747	0.001	0.001	0.000	0.000	0.000	0.000
185	B	290	ILE	0	0.077	0.034	49.130	0.000	0.000	0.000	0.000	0.000	0.000
186	B	291	TYR	0	-0.044	-0.070	51.903	0.001	0.001	0.000	0.000	0.000	0.000
187	B	292	VAL	0	0.013	0.000	54.775	0.000	0.000	0.000	0.000	0.000	0.000
188	B	293	ALA	0	0.036	0.033	57.358	0.001	0.001	0.000	0.000	0.000	0.000
189	B	294	ASN	0	0.013	-0.005	60.912	0.000	0.000	0.000	0.000	0.000	0.000
190	B	295	ALA	0	0.021	-0.007	63.726	0.000	0.000	0.000	0.000	0.000	0.000
191	B	296	GLU	-1	-0.743	-0.828	66.029	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	297	ALA	0	-0.046	-0.037	68.487	0.000	0.000	0.000	0.000	0.000	0.000
193	B	298	HIS	0	-0.103	-0.064	69.562	0.000	0.000	0.000	0.000	0.000	0.000
194	B	299	LYS	1	0.927	0.995	66.367	0.003	0.003	0.000	0.000	0.000	0.000
195	B	300	ARG	1	0.894	0.954	70.494	0.003	0.003	0.000	0.000	0.000	0.000
196	B	301	HIS	1	0.864	0.923	65.684	0.005	0.005	0.000	0.000	0.000	0.000
197	B	302	GLU	-1	-0.850	-0.920	66.926	-0.004	-0.004	0.000	0.000	0.000	0.000
198	B	303	TRP	0	0.029	0.000	64.644	0.000	0.000	0.000	0.000	0.000	0.000
199	B	304	GLN	0	-0.015	-0.004	64.686	0.000	0.000	0.000	0.000	0.000	0.000
200	B	305	ASP	-1	-0.854	-0.927	63.384	-0.006	-0.006	0.000	0.000	0.000	0.000
201	B	306	GLU	-1	-0.790	-0.846	60.904	-0.007	-0.007	0.000	0.000	0.000	0.000
202	B	307	PHE	0	0.019	0.012	59.834	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	308	SER	0	-0.025	-0.020	59.480	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	309	HIS	0	-0.023	-0.029	55.837	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	310	ILE	0	-0.012	-0.006	55.245	0.000	0.000	0.000	0.000	0.000	0.000
206	B	311	MET	0	-0.007	-0.034	54.540	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	312	ALA	0	-0.043	-0.026	53.919	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	313	MET	0	-0.025	0.005	49.813	0.000	0.000	0.000	0.000	0.000	0.000
209	B	314	THR	0	-0.096	-0.055	49.823	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	315	ASP	-1	-0.865	-0.879	50.243	-0.019	-0.019	0.000	0.000	0.000	0.000
211	B	316	PRO	0	0.032	0.010	48.924	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	317	ALA	0	-0.025	0.021	47.699	-0.002	-0.002	0.000	0.000	0.000	0.000
213	B	318	PHE	0	-0.002	-0.005	45.172	0.000	0.000	0.000	0.000	0.000	0.000
214	B	319	GLY	0	0.068	0.040	42.865	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	320	SER	0	-0.120	-0.116	43.779	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	321	SER	0	-0.017	-0.019	43.958	0.001	0.001	0.000	0.000	0.000	0.000
217	B	322	GLY	0	0.002	0.010	46.412	0.001	0.001	0.000	0.000	0.000	0.000
218	B	323	ARG	1	0.845	0.929	43.692	0.023	0.023	0.000	0.000	0.000	0.000
219	B	324	PRO	0	0.001	0.035	47.111	0.001	0.001	0.000	0.000	0.000	0.000
220	B	325	LEU	0	-0.042	-0.033	49.821	0.000	0.000	0.000	0.000	0.000	0.000
221	B	326	LEU	0	0.021	0.029	52.214	0.000	0.000	0.000	0.000	0.000	0.000
222	B	327	VAL	0	-0.067	-0.038	53.847	0.001	0.001	0.000	0.000	0.000	0.000
223	B	328	LEU	0	0.046	0.012	53.970	0.000	0.000	0.000	0.000	0.000	0.000
224	B	329	SER	0	0.000	0.011	57.999	0.001	0.001	0.000	0.000	0.000	0.000
225	B	330	CYS	0	-0.033	0.002	59.080	0.000	0.000	0.000	0.000	0.000	0.000
226	B	331	ILE	0	-0.004	-0.011	61.958	0.000	0.000	0.000	0.000	0.000	0.000
227	B	332	SER	0	-0.006	-0.043	63.396	0.000	0.000	0.000	0.000	0.000	0.000
228	B	333	GLN	0	0.028	0.004	63.879	0.000	0.000	0.000	0.000	0.000	0.000
229	B	334	GLY	0	0.050	0.032	65.978	0.000	0.000	0.000	0.000	0.000	0.000
230	B	335	ASP	-1	-0.965	-0.974	68.042	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	336	VAL	0	-0.027	0.000	68.471	0.000	0.000	0.000	0.000	0.000	0.000
232	B	337	LYS	1	0.931	0.964	70.535	0.003	0.003	0.000	0.000	0.000	0.000
233	B	338	ARG	1	0.911	0.935	63.880	0.005	0.005	0.000	0.000	0.000	0.000
234	B	339	MET	0	-0.110	-0.017	68.665	0.000	0.000	0.000	0.000	0.000	0.000
235	B	340	PRO	0	0.021	-0.005	68.532	0.000	0.000	0.000	0.000	0.000	0.000
236	B	341	CYS	0	0.062	0.022	64.316	0.000	0.000	0.000	0.000	0.000	0.000
237	B	342	PHE	0	0.030	0.010	65.991	0.000	0.000	0.000	0.000	0.000	0.000
238	B	343	TYR	0	-0.042	-0.025	67.895	0.000	0.000	0.000	0.000	0.000	0.000
239	B	344	LEU	0	0.035	0.014	63.041	0.000	0.000	0.000	0.000	0.000	0.000
240	B	345	ALA	0	0.001	0.001	63.669	0.000	0.000	0.000	0.000	0.000	0.000
241	B	346	HIS	0	-0.032	-0.027	64.670	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	347	GLU	-1	-0.921	-0.961	67.421	-0.007	-0.007	0.000	0.000	0.000	0.000
243	B	348	LEU	0	-0.074	-0.024	60.933	0.000	0.000	0.000	0.000	0.000	0.000
244	B	349	HIS	0	-0.004	-0.011	63.291	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	350	LEU	0	0.056	0.022	59.205	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	351	ASN	0	-0.030	-0.018	61.047	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	352	LEU	0	-0.076	-0.036	62.038	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	353	LEU	0	-0.009	0.001	56.218	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	354	ASN	0	-0.081	-0.032	56.505	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	355	HIS	1	0.995	0.993	52.596	0.017	0.017	0.000	0.000	0.000	0.000
251	B	356	PRO	0	-0.007	0.024	51.384	0.001	0.001	0.000	0.000	0.000	0.000
252	B	357	TRP	0	0.004	-0.020	53.676	0.001	0.001	0.000	0.000	0.000	0.000
253	B	358	LEU	0	0.052	0.033	55.641	0.000	0.000	0.000	0.000	0.000	0.000
254	B	359	VAL	0	-0.039	-0.013	57.304	0.000	0.000	0.000	0.000	0.000	0.000
255	B	360	GLN	0	-0.013	0.001	57.328	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	361	ASP	-1	-0.889	-0.953	59.667	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	362	THR	0	-0.022	-0.046	57.817	0.000	0.000	0.000	0.000	0.000	0.000
258	B	363	GLU	-1	-0.892	-0.938	60.768	-0.002	-0.002	0.000	0.000	0.000	0.000
259	B	364	ALA	0	-0.054	-0.024	59.233	0.000	0.000	0.000	0.000	0.000	0.000
260	B	365	GLU	-1	-0.914	-0.978	59.093	0.002	0.002	0.000	0.000	0.000	0.000
261	B	366	THR	0	0.021	0.010	59.959	0.000	0.000	0.000	0.000	0.000	0.000
262	B	367	LEU	0	-0.024	0.003	54.887	0.000	0.000	0.000	0.000	0.000	0.000
263	B	368	THR	0	0.041	0.028	57.580	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	369	GLY	0	-0.020	-0.020	58.970	0.000	0.000	0.000	0.000	0.000	0.000
265	B	370	PHE	0	-0.010	-0.017	50.218	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	371	LEU	0	0.037	0.021	52.030	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	372	ASN	0	0.033	0.025	52.986	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	373	GLY	0	0.016	0.004	54.243	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	374	ILE	0	-0.027	-0.030	48.229	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	375	GLU	-1	-0.937	-0.985	49.413	-0.013	-0.013	0.000	0.000	0.000	0.000
271	B	376	TRP	0	0.012	0.016	49.954	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	377	ILE	0	-0.004	-0.011	47.683	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	378	LEU	0	-0.111	-0.059	43.823	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	379	GLU	-1	-0.872	-0.936	45.722	-0.024	-0.024	0.000	0.000	0.000	0.000
275	B	380	GLU	-1	-0.972	-0.969	47.633	-0.021	-0.021	0.000	0.000	0.000	0.000
276	B	381	VAL	0	-0.184	-0.079	43.266	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	382	GLU	-1	-0.791	-0.894	42.401	-0.027	-0.027	0.000	0.000	0.000	0.000
278	B	383	SER	0	-0.154	-0.080	38.659	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:55:ALA)