FMO DATABASE

FMODB ID: VR851

Calculation Name: 3NRO-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NRO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y889

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	241
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2847215.249668
FMO2-HF: Nuclear repulsion	2755039.155916
FMO2-HF: Total energy	-92176.093752
FMO2-MP2: Total energy	-92443.082742

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:67:ACE )

Summations of interaction energy for fragment #1(A:67:ACE )

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.
1.061	3.336	0.056	-0.954	-1.377	-0.002

Interaction energy analysis for fragmet #1(A:67:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.001

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	69	LYS	1	0.906	0.960	3.851	1.072	1.848	-0.005	-0.394	-0.377	0.000
4	A	70	LYS	1	0.897	0.948	4.975	0.696	0.696	0.000	0.000	0.000	0.000
5	A	71	LYS	1	0.927	0.983	4.013	-3.058	-2.896	0.002	-0.044	-0.121	0.000
6	A	72	PRO	0	-0.016	0.014	4.208	0.817	1.018	0.000	-0.029	-0.172	0.000
7	A	73	PHE	0	-0.017	0.002	4.397	0.150	0.301	0.000	-0.030	-0.120	0.000
8	A	74	SER	0	0.020	-0.024	6.437	-0.377	-0.377	0.000	0.000	0.000	0.000
9	A	75	VAL	0	0.009	0.000	8.640	0.084	0.084	0.000	0.000	0.000	0.000
10	A	76	LEU	0	0.017	0.018	10.835	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	77	LEU	0	-0.011	0.000	14.115	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	78	MET	0	-0.034	-0.024	16.459	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	79	GLY	0	0.013	0.014	19.605	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	80	SER	0	-0.023	-0.037	22.750	0.004	0.004	0.000	0.000	0.000	0.000
15	A	81	NME	0	-0.028	-0.010	25.669	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	88	ACE	0	0.008	-0.009	32.274	0.000	0.000	0.000	0.000	0.000	0.000
17	A	89	GLY	0	-0.039	-0.023	28.942	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	90	ARG	1	0.907	0.959	26.936	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	91	ALA	0	0.017	0.018	23.025	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	92	ASP	-1	-0.883	-0.933	25.013	0.058	0.058	0.000	0.000	0.000	0.000
21	A	93	THR	0	-0.075	-0.044	22.686	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	94	ILE	0	0.041	0.022	19.930	0.003	0.003	0.000	0.000	0.000	0.000
23	A	95	ILE	0	0.031	0.024	17.125	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	96	LEU	0	-0.010	0.010	13.868	0.015	0.015	0.000	0.000	0.000	0.000
25	A	97	ALA	0	0.024	-0.003	12.953	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	98	THR	0	0.016	0.003	10.182	0.066	0.066	0.000	0.000	0.000	0.000
27	A	99	ALA	0	-0.015	0.020	7.770	-0.115	-0.115	0.000	0.000	0.000	0.000
28	A	100	ASN	0	0.111	0.048	7.991	0.219	0.219	0.000	0.000	0.000	0.000
29	A	101	LYS	1	0.932	0.974	8.051	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	102	GLN	0	-0.072	-0.040	8.606	0.015	0.015	0.000	0.000	0.000	0.000
31	A	103	GLN	0	-0.026	-0.035	12.179	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	104	ASN	0	-0.054	-0.022	12.572	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	105	ALA	0	0.024	-0.007	12.795	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	106	VAL	0	-0.073	-0.041	12.038	0.053	0.053	0.000	0.000	0.000	0.000
35	A	107	GLU	-1	-0.841	-0.916	13.758	0.144	0.144	0.000	0.000	0.000	0.000
36	A	108	MET	0	-0.034	-0.036	14.943	0.034	0.034	0.000	0.000	0.000	0.000
37	A	109	VAL	0	-0.002	0.007	17.123	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	110	SER	0	-0.010	-0.010	19.665	0.010	0.010	0.000	0.000	0.000	0.000
39	A	111	ILE	0	0.019	-0.004	21.164	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	112	PRO	0	0.029	0.036	23.990	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	113	ARG	1	0.952	0.978	26.858	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	114	ASP	-1	-0.888	-0.971	27.874	0.063	0.063	0.000	0.000	0.000	0.000
43	A	115	THR	0	-0.026	-0.021	26.661	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	116	LYS	1	0.920	0.966	29.151	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	117	VAL	0	-0.035	-0.021	25.432	0.007	0.007	0.000	0.000	0.000	0.000
46	A	118	ASP	-1	-0.959	-0.978	28.484	0.086	0.086	0.000	0.000	0.000	0.000
47	A	119	TYR	0	-0.041	-0.031	26.492	0.014	0.014	0.000	0.000	0.000	0.000
48	A	120	GLY	0	0.117	0.060	29.304	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	121	ASN	0	-0.062	-0.029	31.961	0.004	0.004	0.000	0.000	0.000	0.000
50	A	122	GLY	0	0.011	-0.010	34.935	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	123	ASP	-1	-1.004	-0.974	32.011	0.068	0.068	0.000	0.000	0.000	0.000
52	A	124	ILE	0	0.006	-0.006	32.551	0.005	0.005	0.000	0.000	0.000	0.000
53	A	125	GLY	0	0.011	-0.011	31.755	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	126	LYS	1	0.885	0.953	30.310	-0.053	-0.053	0.000	0.000	0.000	0.000
55	A	127	ILE	0	0.007	-0.011	23.627	0.000	0.000	0.000	0.000	0.000	0.000
56	A	128	ASN	0	0.024	0.009	25.821	0.002	0.002	0.000	0.000	0.000	0.000
57	A	129	ALA	0	-0.028	-0.031	27.198	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	130	SER	0	-0.009	0.017	29.205	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	131	TYR	0	0.036	0.029	24.688	0.005	0.005	0.000	0.000	0.000	0.000
60	A	132	SER	0	-0.010	-0.010	23.398	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	133	ASN	0	-0.029	0.006	24.369	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	134	GLY	0	0.018	-0.006	25.522	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	135	GLY	0	-0.002	0.009	22.138	0.000	0.000	0.000	0.000	0.000	0.000
64	A	136	PRO	0	0.061	0.021	18.450	0.011	0.011	0.000	0.000	0.000	0.000
65	A	137	SER	0	0.004	-0.005	17.467	0.012	0.012	0.000	0.000	0.000	0.000
66	A	138	GLY	0	0.062	0.034	18.433	0.014	0.014	0.000	0.000	0.000	0.000
67	A	139	THR	0	0.023	-0.009	19.858	0.001	0.001	0.000	0.000	0.000	0.000
68	A	140	VAL	0	-0.001	0.012	14.625	0.008	0.008	0.000	0.000	0.000	0.000
69	A	141	SER	0	0.074	0.046	17.744	0.007	0.007	0.000	0.000	0.000	0.000
70	A	142	ALA	0	-0.008	-0.007	20.133	0.000	0.000	0.000	0.000	0.000	0.000
71	A	143	VAL	0	-0.044	-0.034	17.734	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	144	GLU	-1	-0.905	-0.956	15.844	0.305	0.305	0.000	0.000	0.000	0.000
73	A	145	LYS	1	0.792	0.910	19.270	-0.150	-0.150	0.000	0.000	0.000	0.000
74	A	146	LEU	0	-0.040	-0.014	22.753	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	147	MET	0	-0.044	-0.034	19.521	0.000	0.000	0.000	0.000	0.000	0.000
76	A	148	PRO	0	0.006	0.021	19.434	0.025	0.025	0.000	0.000	0.000	0.000
77	A	149	GLY	0	-0.043	-0.030	18.661	0.017	0.017	0.000	0.000	0.000	0.000
78	A	150	VAL	0	-0.011	-0.012	14.229	0.034	0.034	0.000	0.000	0.000	0.000
79	A	151	PRO	0	0.038	0.052	11.221	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	152	VAL	0	0.034	0.017	11.921	0.084	0.084	0.000	0.000	0.000	0.000
81	A	153	ASP	-1	-0.897	-0.952	6.491	1.832	1.832	0.000	0.000	0.000	0.000
82	A	154	TYR	0	-0.034	-0.026	3.631	-0.318	0.106	0.007	-0.202	-0.230	-0.001
83	A	155	PHE	0	0.034	-0.004	9.457	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	156	ILE	0	-0.035	-0.010	11.887	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	157	SER	0	-0.010	-0.007	14.968	0.011	0.011	0.000	0.000	0.000	0.000
86	A	158	ILE	0	0.011	0.018	18.746	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	159	ASN	0	0.099	0.072	21.298	0.008	0.008	0.000	0.000	0.000	0.000
88	A	160	MET	0	-0.008	-0.031	24.971	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	161	GLU	-1	-0.952	-0.975	27.349	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	162	GLY	0	0.075	0.006	23.905	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	163	PHE	0	-0.082	-0.030	22.272	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	164	LYS	1	0.918	0.960	23.960	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	165	ASP	-1	-0.797	-0.892	25.221	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	166	LEU	0	-0.085	-0.042	18.564	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	167	VAL	0	-0.026	-0.007	22.054	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	168	ASP	-1	-0.820	-0.928	24.450	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	169	ALA	0	-0.037	0.002	23.136	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	170	VAL	0	-0.057	-0.005	20.263	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	171	GLY	0	-0.037	-0.031	22.610	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	172	GLY	0	-0.041	-0.025	26.098	0.001	0.001	0.000	0.000	0.000	0.000
101	A	173	ILE	0	-0.055	0.004	22.081	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	174	THR	0	-0.035	0.000	24.197	0.004	0.004	0.000	0.000	0.000	0.000
103	A	175	VAL	0	0.052	0.014	24.755	0.002	0.002	0.000	0.000	0.000	0.000
104	A	176	TYR	0	-0.021	-0.011	26.816	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	177	ASN	0	0.025	0.014	28.809	0.007	0.007	0.000	0.000	0.000	0.000
106	A	178	ASP	-1	-0.907	-0.942	30.928	0.025	0.025	0.000	0.000	0.000	0.000
107	A	179	ILE	0	-0.045	-0.018	32.759	0.000	0.000	0.000	0.000	0.000	0.000
108	A	180	ASP	-1	-0.901	-0.978	35.174	0.008	0.008	0.000	0.000	0.000	0.000
109	A	181	LEU	0	-0.054	-0.016	33.909	0.001	0.001	0.000	0.000	0.000	0.000
110	A	182	THR	0	0.091	0.021	37.867	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	183	GLU	-1	-0.951	-0.960	40.272	0.003	0.003	0.000	0.000	0.000	0.000
112	A	184	VAL	0	-0.102	-0.038	41.058	0.000	0.000	0.000	0.000	0.000	0.000
113	A	185	ASN	0	0.003	-0.005	37.541	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	186	SER	0	0.009	-0.014	37.179	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	187	LYS	1	0.942	1.007	35.964	0.004	0.004	0.000	0.000	0.000	0.000
116	A	188	PHE	0	-0.068	-0.077	33.381	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	189	VAL	0	0.028	0.021	36.369	0.002	0.002	0.000	0.000	0.000	0.000
118	A	190	LYS	1	0.977	0.991	35.527	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	191	GLY	0	-0.030	-0.024	33.241	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	192	ASN	0	-0.020	-0.026	28.408	0.002	0.002	0.000	0.000	0.000	0.000
121	A	193	ILE	0	-0.041	0.031	30.828	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	194	THR	0	-0.015	-0.033	28.354	0.002	0.002	0.000	0.000	0.000	0.000
123	A	195	LEU	0	-0.071	-0.006	28.768	0.002	0.002	0.000	0.000	0.000	0.000
124	A	196	ASN	0	0.085	0.034	28.758	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	197	GLY	0	0.070	0.038	27.627	0.004	0.004	0.000	0.000	0.000	0.000
126	A	198	THR	0	-0.022	-0.034	28.600	0.006	0.006	0.000	0.000	0.000	0.000
127	A	199	GLU	-1	-0.928	-0.974	31.586	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	200	ALA	0	0.059	0.032	26.807	0.004	0.004	0.000	0.000	0.000	0.000
129	A	201	LEU	0	-0.032	-0.016	27.853	0.006	0.006	0.000	0.000	0.000	0.000
130	A	202	GLN	0	-0.036	-0.029	29.441	0.003	0.003	0.000	0.000	0.000	0.000
131	A	203	TYR	0	0.001	0.014	27.839	0.002	0.002	0.000	0.000	0.000	0.000
132	A	204	VAL	0	0.021	0.009	25.862	0.004	0.004	0.000	0.000	0.000	0.000
133	A	205	ARG	1	0.870	0.934	29.012	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	206	ILE	0	-0.010	0.027	31.720	0.001	0.001	0.000	0.000	0.000	0.000
135	A	207	ARG	1	0.915	0.926	33.085	-0.036	-0.036	0.000	0.000	0.000	0.000
136	A	208	HIS	0	0.020	0.009	35.921	0.002	0.002	0.000	0.000	0.000	0.000
137	A	209	GLU	-1	-0.889	-0.941	37.969	0.020	0.020	0.000	0.000	0.000	0.000
138	A	210	ASP	-1	-0.744	-0.847	33.705	0.031	0.031	0.000	0.000	0.000	0.000
139	A	211	PRO	0	0.053	0.027	36.839	0.003	0.003	0.000	0.000	0.000	0.000
140	A	212	ARG	1	0.782	0.884	30.559	-0.033	-0.033	0.000	0.000	0.000	0.000
141	A	213	GLY	0	-0.027	-0.022	34.681	0.004	0.004	0.000	0.000	0.000	0.000
142	A	214	ASP	-1	-0.855	-0.934	32.006	0.054	0.054	0.000	0.000	0.000	0.000
143	A	215	PHE	0	-0.002	0.002	28.211	0.002	0.002	0.000	0.000	0.000	0.000
144	A	216	GLY	0	0.053	0.030	29.379	0.002	0.002	0.000	0.000	0.000	0.000
145	A	217	ARG	1	0.863	0.917	29.149	-0.052	-0.052	0.000	0.000	0.000	0.000
146	A	218	GLN	0	-0.003	-0.002	23.576	0.010	0.010	0.000	0.000	0.000	0.000
147	A	219	ASP	-1	-0.916	-0.946	24.855	0.046	0.046	0.000	0.000	0.000	0.000
148	A	220	ARG	1	0.892	0.940	25.321	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	221	GLN	0	-0.020	-0.019	22.542	0.003	0.003	0.000	0.000	0.000	0.000
150	A	222	ARG	1	0.947	0.981	20.561	-0.064	-0.064	0.000	0.000	0.000	0.000
151	A	223	ASP	-1	-0.879	-0.945	21.203	0.027	0.027	0.000	0.000	0.000	0.000
152	A	224	VAL	0	-0.004	-0.016	22.517	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	225	ILE	0	-0.021	0.006	16.817	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	226	ILE	0	-0.027	-0.020	17.043	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	227	GLY	0	0.019	-0.016	18.835	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	228	ILE	0	0.011	-0.005	17.522	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	229	ALA	0	0.033	0.004	14.428	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	230	ASN	0	-0.046	-0.025	15.754	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	231	LYS	1	0.861	0.939	17.764	0.052	0.052	0.000	0.000	0.000	0.000
160	A	232	VAL	0	-0.055	-0.008	13.674	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	233	NME	0	-0.006	0.001	12.156	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	242	ACE	0	0.012	-0.004	22.756	0.003	0.003	0.000	0.000	0.000	0.000
163	A	243	SER	0	-0.015	-0.017	17.034	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	244	ILE	0	0.000	0.013	13.418	0.026	0.026	0.000	0.000	0.000	0.000
165	A	245	MET	0	0.028	0.010	16.887	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	246	LYS	1	0.846	0.930	14.905	0.118	0.118	0.000	0.000	0.000	0.000
167	A	247	ALA	0	0.034	0.034	20.795	0.000	0.000	0.000	0.000	0.000	0.000
168	A	248	VAL	0	0.031	0.024	21.364	0.005	0.005	0.000	0.000	0.000	0.000
169	A	249	GLY	0	0.048	-0.013	22.373	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	250	ASP	-1	-0.869	-0.925	21.895	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	251	ASN	0	-0.109	-0.041	23.787	0.008	0.008	0.000	0.000	0.000	0.000
172	A	252	PHE	0	0.039	0.003	15.040	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	253	GLN	0	0.034	0.031	17.477	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	254	THR	0	-0.010	-0.017	12.161	0.004	0.004	0.000	0.000	0.000	0.000
175	A	255	ASN	0	0.019	0.015	9.495	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	256	MET	0	-0.055	-0.007	7.744	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	257	THR	0	-0.028	-0.047	7.498	0.050	0.050	0.000	0.000	0.000	0.000
178	A	258	LEU	0	0.073	0.019	9.168	-0.103	-0.103	0.000	0.000	0.000	0.000
179	A	259	THR	0	-0.052	-0.033	9.640	0.026	0.026	0.000	0.000	0.000	0.000
180	A	260	ASP	-1	-0.821	-0.877	5.003	-0.685	-0.685	0.000	0.000	0.000	0.000
181	A	261	ILE	0	0.013	0.005	5.786	-0.256	-0.256	0.000	0.000	0.000	0.000
182	A	262	THR	0	-0.007	-0.024	8.451	0.024	0.024	0.000	0.000	0.000	0.000
183	A	263	SER	0	-0.019	-0.007	4.831	-0.471	-0.471	0.000	0.000	0.000	0.000
184	A	264	MET	0	-0.018	-0.009	4.838	0.218	0.218	0.000	0.000	0.000	0.000
185	A	265	ALA	0	-0.017	0.000	6.143	0.184	0.184	0.000	0.000	0.000	0.000
186	A	266	ALA	0	-0.010	0.005	8.495	0.084	0.084	0.000	0.000	0.000	0.000
187	A	267	ASN	0	-0.030	-0.030	6.588	0.430	0.430	0.000	0.000	0.000	0.000
188	A	268	TYR	0	-0.078	-0.039	3.244	-0.361	0.200	0.052	-0.255	-0.357	-0.001
189	A	269	SER	0	0.083	0.039	8.563	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	270	SER	0	-0.017	-0.018	10.767	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	271	VAL	0	-0.040	0.004	12.960	0.022	0.022	0.000	0.000	0.000	0.000
192	A	272	LEU	0	0.003	0.011	14.661	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	273	LYS	1	0.921	0.941	17.476	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	274	ASN	0	0.000	-0.002	16.547	0.011	0.011	0.000	0.000	0.000	0.000
195	A	275	VAL	0	0.020	0.035	16.058	0.020	0.020	0.000	0.000	0.000	0.000
196	A	276	ASP	-1	-0.914	-0.947	18.034	0.084	0.084	0.000	0.000	0.000	0.000
197	A	277	SER	0	-0.026	-0.007	19.453	0.012	0.012	0.000	0.000	0.000	0.000
198	A	278	GLN	0	-0.027	-0.020	20.925	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	279	GLU	-1	-0.936	-0.960	22.798	0.095	0.095	0.000	0.000	0.000	0.000
200	A	280	LEU	0	-0.075	-0.013	24.200	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	281	LYS	1	0.986	0.990	25.796	-0.085	-0.085	0.000	0.000	0.000	0.000
202	A	282	GLY	0	0.018	-0.014	29.337	0.006	0.006	0.000	0.000	0.000	0.000
203	A	283	GLU	-1	-0.980	-0.981	32.088	0.051	0.051	0.000	0.000	0.000	0.000
204	A	284	GLY	0	-0.013	0.000	35.228	0.003	0.003	0.000	0.000	0.000	0.000
205	A	285	GLU	-1	-0.897	-0.959	36.620	0.060	0.060	0.000	0.000	0.000	0.000
206	A	286	MET	0	-0.037	-0.023	38.501	0.001	0.001	0.000	0.000	0.000	0.000
207	A	287	ILE	0	-0.009	-0.004	37.212	0.000	0.000	0.000	0.000	0.000	0.000
208	A	288	TYR	0	0.019	0.031	41.002	0.000	0.000	0.000	0.000	0.000	0.000
209	A	289	SER	0	-0.021	-0.022	40.416	0.003	0.003	0.000	0.000	0.000	0.000
210	A	290	GLU	-1	-0.892	-0.960	42.358	0.032	0.032	0.000	0.000	0.000	0.000
211	A	291	SER	0	-0.091	-0.024	40.457	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	292	TYR	0	0.001	-0.008	38.040	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	293	GLY	0	0.032	0.036	44.142	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	294	PHE	0	-0.057	-0.039	42.601	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	295	ASP	-1	-0.878	-0.947	43.061	0.041	0.041	0.000	0.000	0.000	0.000
216	A	296	LEU	0	-0.080	-0.041	37.903	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	297	TYR	0	-0.006	-0.008	34.306	0.000	0.000	0.000	0.000	0.000	0.000
218	A	298	TYR	0	0.015	0.002	33.239	0.004	0.004	0.000	0.000	0.000	0.000
219	A	299	PHE	0	-0.009	0.024	29.446	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	300	ALA	0	0.033	0.008	31.432	0.008	0.008	0.000	0.000	0.000	0.000
221	A	301	PRO	0	0.000	0.002	28.071	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	302	ASP	-1	-0.807	-0.897	30.160	0.084	0.084	0.000	0.000	0.000	0.000
223	A	303	LYS	1	0.968	0.982	29.554	-0.089	-0.089	0.000	0.000	0.000	0.000
224	A	304	THR	0	0.032	0.021	28.792	0.009	0.009	0.000	0.000	0.000	0.000
225	A	305	ASP	-1	-0.881	-0.952	27.547	0.117	0.117	0.000	0.000	0.000	0.000
226	A	306	LEU	0	-0.021	-0.019	23.815	0.011	0.011	0.000	0.000	0.000	0.000
227	A	307	GLU	-1	-0.895	-0.947	24.073	0.166	0.166	0.000	0.000	0.000	0.000
228	A	308	ARG	1	0.929	0.980	22.712	-0.123	-0.123	0.000	0.000	0.000	0.000
229	A	309	ILE	0	0.020	0.000	20.282	0.015	0.015	0.000	0.000	0.000	0.000
230	A	310	ILE	0	0.014	0.013	19.921	0.031	0.031	0.000	0.000	0.000	0.000
231	A	311	THR	0	-0.085	-0.048	19.469	0.028	0.028	0.000	0.000	0.000	0.000
232	A	312	MET	0	-0.093	-0.042	18.172	0.028	0.028	0.000	0.000	0.000	0.000
233	A	313	PHE	0	0.094	0.021	15.520	0.026	0.026	0.000	0.000	0.000	0.000
234	A	314	LYS	1	0.928	0.997	14.509	-0.196	-0.196	0.000	0.000	0.000	0.000
235	A	315	LYS	1	0.890	0.941	15.202	-0.154	-0.154	0.000	0.000	0.000	0.000
236	A	316	SER	0	-0.068	-0.032	12.957	0.011	0.011	0.000	0.000	0.000	0.000
237	A	317	LEU	0	-0.040	-0.020	9.171	0.067	0.067	0.000	0.000	0.000	0.000
238	A	318	ASP	-1	-0.835	-0.938	11.326	0.459	0.459	0.000	0.000	0.000	0.000
239	A	319	ILE	0	-0.105	-0.042	13.545	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	320	THR	0	-0.048	-0.021	14.619	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	321	NME	0	0.008	0.021	15.277	-0.038	-0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:ACE )