FMO DATABASE

FMODB ID: R1J38

Calculation Name: 3C38-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C38

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KLK7

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	222
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2525057.467393
FMO2-HF: Nuclear repulsion	2440402.637377
FMO2-HF: Total energy	-84654.830016
FMO2-MP2: Total energy	-84905.851921

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:51:ACE )

Summations of interaction energy for fragment #1(A:51: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.
1.635	2.961	-0.004	-0.547	-0.773	-0.001

Interaction energy analysis for fragmet #1(A:51:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.013

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	53	SER	0	0.062	0.027	3.844	0.667	1.679	-0.006	-0.495	-0.510	-0.001
4	A	54	VAL	0	0.042	0.006	7.037	0.252	0.252	0.000	0.000	0.000	0.000
5	A	55	GLN	0	-0.035	-0.022	4.054	0.189	0.381	0.001	-0.029	-0.163	0.000
6	A	56	THR	0	0.010	0.017	4.092	0.273	0.395	0.001	-0.023	-0.100	0.000
7	A	57	SER	0	0.018	-0.040	6.638	0.080	0.080	0.000	0.000	0.000	0.000
8	A	58	SER	0	-0.036	-0.014	8.922	0.085	0.085	0.000	0.000	0.000	0.000
9	A	59	LEU	0	0.013	0.020	7.682	0.047	0.047	0.000	0.000	0.000	0.000
10	A	60	ILE	0	0.010	0.005	9.907	0.005	0.005	0.000	0.000	0.000	0.000
11	A	61	GLN	0	0.005	0.008	12.205	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	62	SER	0	-0.032	-0.013	12.835	0.018	0.018	0.000	0.000	0.000	0.000
13	A	63	LEU	0	-0.017	-0.008	12.286	0.000	0.000	0.000	0.000	0.000	0.000
14	A	64	PHE	0	-0.021	-0.013	15.704	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	65	ASP	-1	-0.835	-0.927	17.932	0.016	0.016	0.000	0.000	0.000	0.000
16	A	66	PHE	0	-0.073	-0.034	18.247	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	67	ARG	1	0.974	0.992	20.083	-0.070	-0.070	0.000	0.000	0.000	0.000
18	A	68	LEU	0	0.034	0.010	22.341	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	69	ALA	0	-0.044	-0.021	23.215	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	70	ALA	0	0.019	0.013	24.400	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	71	LEU	0	0.017	0.011	26.263	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	72	ARG	1	0.938	0.981	25.439	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	73	ILE	0	-0.056	-0.027	26.806	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	74	HIS	0	0.038	0.024	29.561	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	75	GLN	0	-0.006	0.014	32.261	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	76	ASP	-1	-0.800	-0.911	33.127	0.018	0.018	0.000	0.000	0.000	0.000
27	A	77	SER	0	-0.081	-0.026	34.715	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	78	THR	0	-0.003	-0.011	36.352	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	79	ALA	0	-0.034	-0.007	38.020	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	80	LYS	1	0.917	0.954	38.383	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	81	ASN	0	0.045	0.035	41.454	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	82	ALA	0	0.061	0.019	43.157	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	83	SER	0	-0.016	-0.002	45.423	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	84	LEU	0	-0.001	0.024	41.598	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	85	ILE	0	0.020	0.004	44.902	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	86	ASN	0	0.010	-0.026	47.495	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	87	ALA	0	0.035	-0.006	48.000	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	88	LEU	0	0.006	0.001	46.367	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	89	VAL	0	0.007	0.021	49.475	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	90	SER	0	-0.076	-0.032	52.444	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	91	ARG	1	0.850	0.909	51.476	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	92	ASP	-1	-0.863	-0.905	53.058	0.014	0.014	0.000	0.000	0.000	0.000
43	A	93	SER	0	-0.019	-0.026	50.065	0.001	0.001	0.000	0.000	0.000	0.000
44	A	94	SER	0	0.056	0.013	49.091	0.001	0.001	0.000	0.000	0.000	0.000
45	A	95	ARG	1	0.844	0.953	50.068	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	96	LEU	0	-0.080	-0.034	45.865	0.001	0.001	0.000	0.000	0.000	0.000
47	A	97	ASP	-1	-0.814	-0.898	45.125	0.020	0.020	0.000	0.000	0.000	0.000
48	A	98	GLU	-1	-0.919	-0.955	44.478	0.026	0.026	0.000	0.000	0.000	0.000
49	A	99	PHE	0	-0.007	-0.009	41.460	0.002	0.002	0.000	0.000	0.000	0.000
50	A	100	PHE	0	0.011	-0.019	39.219	0.002	0.002	0.000	0.000	0.000	0.000
51	A	101	SER	0	0.040	0.034	39.665	0.002	0.002	0.000	0.000	0.000	0.000
52	A	102	SER	0	-0.003	-0.005	40.503	0.002	0.002	0.000	0.000	0.000	0.000
53	A	103	VAL	0	-0.078	-0.034	36.386	0.002	0.002	0.000	0.000	0.000	0.000
54	A	104	ASP	-1	-0.750	-0.855	35.622	0.040	0.040	0.000	0.000	0.000	0.000
55	A	105	GLU	-1	-1.001	-0.979	35.984	0.041	0.041	0.000	0.000	0.000	0.000
56	A	106	LEU	0	-0.036	-0.023	35.487	0.003	0.003	0.000	0.000	0.000	0.000
57	A	107	GLU	-1	-0.918	-0.979	30.974	0.068	0.068	0.000	0.000	0.000	0.000
58	A	108	LEU	0	-0.021	-0.008	31.975	0.002	0.002	0.000	0.000	0.000	0.000
59	A	109	SER	0	-0.035	-0.005	27.791	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	110	ASN	0	-0.117	-0.063	26.861	0.008	0.008	0.000	0.000	0.000	0.000
61	A	111	ALA	0	0.038	0.027	28.927	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	112	PRO	0	-0.088	-0.052	30.233	0.002	0.002	0.000	0.000	0.000	0.000
63	A	113	ASP	-1	-0.787	-0.883	29.522	0.038	0.038	0.000	0.000	0.000	0.000
64	A	114	LEU	0	-0.056	-0.030	32.518	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	115	ARG	1	0.801	0.868	35.257	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	116	PHE	0	0.044	0.026	37.904	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	117	ILE	0	-0.008	-0.010	40.733	0.000	0.000	0.000	0.000	0.000	0.000
68	A	118	SER	0	-0.026	0.002	43.051	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	119	SER	0	0.038	-0.003	44.930	0.001	0.001	0.000	0.000	0.000	0.000
70	A	120	HIS	0	-0.003	-0.001	47.073	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	121	ASP	-1	-0.837	-0.888	46.983	0.000	0.000	0.000	0.000	0.000	0.000
72	A	122	ASN	0	-0.021	-0.004	48.057	0.000	0.000	0.000	0.000	0.000	0.000
73	A	123	ILE	0	0.026	0.002	43.909	0.000	0.000	0.000	0.000	0.000	0.000
74	A	124	LEU	0	-0.108	-0.049	47.296	0.000	0.000	0.000	0.000	0.000	0.000
75	A	125	TRP	0	-0.012	-0.025	41.022	0.000	0.000	0.000	0.000	0.000	0.000
76	A	126	ASP	-1	-0.802	-0.915	42.014	0.014	0.014	0.000	0.000	0.000	0.000
77	A	127	ASP	-1	-0.808	-0.893	38.193	0.023	0.023	0.000	0.000	0.000	0.000
78	A	128	GLY	0	-0.007	0.001	41.881	0.001	0.001	0.000	0.000	0.000	0.000
79	A	129	ASN	0	-0.002	-0.018	36.925	0.000	0.000	0.000	0.000	0.000	0.000
80	A	130	ALA	0	-0.015	-0.014	37.904	0.000	0.000	0.000	0.000	0.000	0.000
81	A	131	SER	0	-0.009	-0.005	38.959	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	132	PHE	0	0.014	0.028	33.906	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	133	TYR	0	-0.007	-0.003	31.493	0.000	0.000	0.000	0.000	0.000	0.000
84	A	134	GLY	0	0.057	0.031	36.623	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	135	ILE	0	-0.073	-0.031	35.403	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	136	ALA	0	0.003	-0.003	39.689	0.001	0.001	0.000	0.000	0.000	0.000
87	A	137	GLN	0	0.049	0.021	43.003	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	138	GLN	0	0.012	-0.014	44.787	0.001	0.001	0.000	0.000	0.000	0.000
89	A	139	GLU	-1	-0.876	-0.955	40.397	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	140	LEU	0	0.050	0.028	38.987	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	141	ASN	0	-0.009	-0.016	41.424	0.000	0.000	0.000	0.000	0.000	0.000
92	A	142	LYS	1	0.842	0.927	41.533	0.003	0.003	0.000	0.000	0.000	0.000
93	A	143	LEU	0	0.015	-0.003	36.315	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	144	ILE	0	-0.015	0.019	39.010	0.000	0.000	0.000	0.000	0.000	0.000
95	A	145	ARG	1	0.783	0.856	40.985	0.003	0.003	0.000	0.000	0.000	0.000
96	A	146	ARG	1	0.824	0.903	36.246	0.005	0.005	0.000	0.000	0.000	0.000
97	A	147	VAL	0	0.003	0.023	34.692	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	148	ALA	0	-0.003	0.006	36.931	0.001	0.001	0.000	0.000	0.000	0.000
99	A	149	ILE	0	-0.016	-0.016	33.776	0.001	0.001	0.000	0.000	0.000	0.000
100	A	150	SER	0	-0.021	-0.020	36.238	0.001	0.001	0.000	0.000	0.000	0.000
101	A	151	GLY	0	-0.031	-0.018	33.225	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	152	ASN	0	-0.006	0.006	30.248	0.003	0.003	0.000	0.000	0.000	0.000
103	A	153	TRP	0	-0.046	-0.044	26.903	0.000	0.000	0.000	0.000	0.000	0.000
104	A	154	HIS	0	-0.021	-0.015	29.409	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	155	LEU	0	-0.003	0.014	25.523	0.004	0.004	0.000	0.000	0.000	0.000
106	A	156	VAL	0	-0.032	-0.011	29.105	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	157	GLN	0	0.072	0.026	30.776	0.004	0.004	0.000	0.000	0.000	0.000
108	A	158	THR	0	-0.001	0.004	33.195	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	159	PRO	0	-0.051	-0.018	35.862	0.000	0.000	0.000	0.000	0.000	0.000
110	A	160	SER	0	0.037	0.021	36.506	0.001	0.001	0.000	0.000	0.000	0.000
111	A	161	GLU	-1	-0.982	-0.976	38.510	0.009	0.009	0.000	0.000	0.000	0.000
112	A	162	GLY	0	0.025	-0.014	37.670	0.000	0.000	0.000	0.000	0.000	0.000
113	A	163	LYS	1	0.905	0.973	29.075	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	164	SER	0	-0.019	-0.010	32.319	0.001	0.001	0.000	0.000	0.000	0.000
115	A	165	VAL	0	0.006	0.004	31.650	0.000	0.000	0.000	0.000	0.000	0.000
116	A	166	HIS	0	0.037	0.029	27.924	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	167	ILE	0	0.004	-0.009	29.212	0.005	0.005	0.000	0.000	0.000	0.000
118	A	168	LEU	0	0.011	0.034	24.195	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	169	MET	0	-0.008	-0.015	28.837	0.004	0.004	0.000	0.000	0.000	0.000
120	A	170	ARG	1	0.849	0.922	29.983	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	171	ARG	1	0.914	0.982	33.040	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	172	SER	0	-0.021	-0.030	36.037	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	173	SER	0	-0.016	-0.038	37.766	0.000	0.000	0.000	0.000	0.000	0.000
124	A	174	LEU	0	0.037	0.045	41.289	0.001	0.001	0.000	0.000	0.000	0.000
125	A	175	ILE	0	-0.048	-0.004	43.513	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	176	GLU	-1	-0.898	-0.951	46.093	0.012	0.012	0.000	0.000	0.000	0.000
127	A	177	ALA	0	-0.004	-0.010	49.007	0.000	0.000	0.000	0.000	0.000	0.000
128	A	178	GLY	0	0.065	0.055	49.463	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	179	THR	0	-0.051	-0.042	51.069	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	180	GLY	0	0.006	0.012	52.699	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	181	GLN	0	-0.055	-0.070	47.926	0.000	0.000	0.000	0.000	0.000	0.000
132	A	182	VAL	0	-0.048	-0.025	45.380	0.001	0.001	0.000	0.000	0.000	0.000
133	A	183	VAL	0	0.010	0.017	47.549	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	184	GLY	0	-0.002	-0.004	46.221	0.000	0.000	0.000	0.000	0.000	0.000
135	A	185	TYR	0	-0.053	-0.016	40.691	0.000	0.000	0.000	0.000	0.000	0.000
136	A	186	LEU	0	0.052	0.039	37.921	0.000	0.000	0.000	0.000	0.000	0.000
137	A	187	TYR	0	-0.027	-0.030	37.008	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	188	VAL	0	0.010	0.007	32.030	0.001	0.001	0.000	0.000	0.000	0.000
139	A	189	GLY	0	0.003	-0.015	31.737	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	190	ILE	0	-0.012	0.010	25.826	0.004	0.004	0.000	0.000	0.000	0.000
141	A	191	VAL	0	-0.039	-0.024	28.855	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	192	LEU	0	0.024	-0.006	23.715	0.005	0.005	0.000	0.000	0.000	0.000
143	A	193	ASN	0	-0.036	-0.019	25.682	0.002	0.002	0.000	0.000	0.000	0.000
144	A	194	ASP	-1	-0.875	-0.942	26.716	0.024	0.024	0.000	0.000	0.000	0.000
145	A	195	ASN	0	-0.014	0.010	24.740	0.013	0.013	0.000	0.000	0.000	0.000
146	A	196	PHE	0	-0.001	-0.023	21.662	0.006	0.006	0.000	0.000	0.000	0.000
147	A	197	ALA	0	0.022	0.012	22.009	0.011	0.011	0.000	0.000	0.000	0.000
148	A	198	LEU	0	0.009	0.007	20.709	0.013	0.013	0.000	0.000	0.000	0.000
149	A	199	LEU	0	0.008	-0.003	16.970	0.012	0.012	0.000	0.000	0.000	0.000
150	A	200	GLU	-1	-0.767	-0.857	17.182	0.185	0.185	0.000	0.000	0.000	0.000
151	A	201	ASN	0	-0.066	-0.028	17.229	0.025	0.025	0.000	0.000	0.000	0.000
152	A	202	ILE	0	0.049	0.027	13.639	0.027	0.027	0.000	0.000	0.000	0.000
153	A	203	ARG	1	0.793	0.875	13.087	-0.186	-0.186	0.000	0.000	0.000	0.000
154	A	204	SER	0	-0.043	-0.023	12.429	0.070	0.070	0.000	0.000	0.000	0.000
155	A	205	GLY	0	0.024	0.028	13.014	0.063	0.063	0.000	0.000	0.000	0.000
156	A	206	SER	0	-0.055	-0.044	9.018	0.055	0.055	0.000	0.000	0.000	0.000
157	A	207	ASN	0	-0.119	-0.064	8.321	0.097	0.097	0.000	0.000	0.000	0.000
158	A	208	SER	0	0.005	0.002	9.007	0.064	0.064	0.000	0.000	0.000	0.000
159	A	209	GLU	-1	-0.854	-0.940	9.980	0.123	0.123	0.000	0.000	0.000	0.000
160	A	210	ASN	0	-0.043	-0.039	12.151	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	211	LEU	0	-0.005	0.008	11.761	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	212	VAL	0	0.001	0.005	15.164	0.001	0.001	0.000	0.000	0.000	0.000
163	A	213	LEU	0	-0.002	0.023	17.748	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	214	ALA	0	0.017	-0.001	19.841	0.004	0.004	0.000	0.000	0.000	0.000
165	A	215	VAL	0	-0.007	0.002	22.080	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	216	ASP	-1	-0.940	-0.973	23.811	-0.050	-0.050	0.000	0.000	0.000	0.000
167	A	217	THR	0	0.065	0.037	23.377	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	218	THR	0	-0.063	-0.031	25.287	0.006	0.006	0.000	0.000	0.000	0.000
169	A	219	PRO	0	-0.018	-0.011	23.152	0.000	0.000	0.000	0.000	0.000	0.000
170	A	220	LEU	0	-0.099	-0.050	23.573	0.003	0.003	0.000	0.000	0.000	0.000
171	A	221	VAL	0	0.058	0.026	21.435	0.004	0.004	0.000	0.000	0.000	0.000
172	A	222	SER	0	0.017	0.005	20.144	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	223	THR	0	0.040	0.020	17.206	0.004	0.004	0.000	0.000	0.000	0.000
174	A	224	LEU	0	-0.096	-0.041	17.692	0.010	0.010	0.000	0.000	0.000	0.000
175	A	225	LYS	1	0.862	0.931	18.103	-0.122	-0.122	0.000	0.000	0.000	0.000
176	A	226	GLY	0	-0.014	-0.013	22.418	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	227	ASN	0	-0.061	-0.031	22.211	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	228	GLU	-1	-0.760	-0.861	18.207	0.073	0.073	0.000	0.000	0.000	0.000
179	A	229	PRO	0	-0.038	-0.023	18.562	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	230	TYR	0	0.014	0.033	14.991	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	231	SER	0	0.046	0.017	20.346	0.008	0.008	0.000	0.000	0.000	0.000
182	A	232	LEU	0	0.048	0.007	21.087	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	233	ASP	-1	-0.916	-0.959	21.747	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	234	TYR	0	0.009	0.006	16.254	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	235	VAL	0	0.024	0.002	16.286	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	236	VAL	0	-0.019	0.022	18.410	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	237	HIS	0	-0.078	-0.028	20.763	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	238	SER	0	-0.057	-0.046	17.347	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	239	ALA	0	-0.027	-0.015	18.200	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	240	LYS	1	0.926	0.948	12.011	0.383	0.383	0.000	0.000	0.000	0.000
191	A	241	ASP	-1	-0.893	-0.943	9.293	-0.729	-0.729	0.000	0.000	0.000	0.000
192	A	242	ALA	0	-0.023	0.009	11.871	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	243	MET	0	-0.024	-0.024	8.649	0.005	0.005	0.000	0.000	0.000	0.000
194	A	244	ARG	1	0.817	0.866	11.950	0.181	0.181	0.000	0.000	0.000	0.000
195	A	245	ASP	-1	-0.835	-0.871	14.994	-0.126	-0.126	0.000	0.000	0.000	0.000
196	A	246	SER	0	-0.022	-0.011	14.021	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	247	PHE	0	0.014	-0.009	13.044	0.021	0.021	0.000	0.000	0.000	0.000
198	A	248	ILE	0	-0.004	0.017	8.516	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	249	VAL	0	0.057	0.027	10.830	0.042	0.042	0.000	0.000	0.000	0.000
200	A	250	GLY	0	0.017	0.022	9.976	-0.063	-0.063	0.000	0.000	0.000	0.000
201	A	251	GLN	0	0.012	-0.014	10.915	0.058	0.058	0.000	0.000	0.000	0.000
202	A	252	THR	0	0.032	0.057	11.789	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	253	PHE	0	-0.039	-0.002	14.267	0.028	0.028	0.000	0.000	0.000	0.000
204	A	254	LEU	0	0.014	0.014	16.306	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	255	GLU	-1	-0.938	-0.937	18.720	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	256	VAL	0	0.013	-0.009	20.850	0.014	0.014	0.000	0.000	0.000	0.000
207	A	257	GLU	-1	-0.852	-0.904	23.780	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	258	SER	0	-0.039	-0.025	21.867	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	259	VAL	0	-0.012	0.011	22.984	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	260	PRO	0	0.013	0.006	22.267	0.003	0.003	0.000	0.000	0.000	0.000
211	A	261	THR	0	-0.031	-0.045	21.900	0.009	0.009	0.000	0.000	0.000	0.000
212	A	262	TYR	0	-0.029	-0.053	22.581	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	263	LEU	0	-0.029	-0.008	21.376	0.001	0.001	0.000	0.000	0.000	0.000
214	A	264	CYS	0	-0.026	0.003	17.820	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	265	VAL	0	0.031	-0.001	13.728	0.015	0.015	0.000	0.000	0.000	0.000
216	A	266	TYR	0	0.018	-0.001	14.237	-0.032	-0.032	0.000	0.000	0.000	0.000
217	A	267	SER	0	0.005	-0.010	8.871	0.022	0.022	0.000	0.000	0.000	0.000
218	A	268	ILE	0	-0.013	-0.002	11.103	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	269	GLN	0	0.013	-0.001	6.216	0.116	0.116	0.000	0.000	0.000	0.000
220	A	270	THR	0	-0.039	-0.019	9.481	-0.095	-0.095	0.000	0.000	0.000	0.000
221	A	271	ASN	0	-0.013	-0.014	9.694	0.026	0.026	0.000	0.000	0.000	0.000
222	A	272	NME	0	-0.012	0.009	9.649	0.049	0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:ACE )