FMO DATABASE

FMODB ID: 66V3Z

Calculation Name: 3NE5-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NE5

Chain ID: C

ChEMBL ID:

UniProt ID: P38054

Base Structure: X-ray

Registration Date: 2023-06-19

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3713619.064184
FMO2-HF: Nuclear repulsion	3591592.335236
FMO2-HF: Total energy	-122026.728949
FMO2-MP2: Total energy	-122386.950652

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(C:79:ALA)

Summations of interaction energy for fragment #1(C:79: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.
1.025	3.227	0.114	-0.86	-1.457	0.002

Interaction energy analysis for fragmet #1(C:79:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / 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	C	81	GLY	0	0.017	0.007	3.793	-1.121	0.114	-0.008	-0.559	-0.668	0.003
4	C	82	VAL	0	-0.033	-0.021	5.777	-0.382	-0.382	0.000	0.000	0.000	0.000
5	C	83	ARG	1	0.933	0.971	5.382	0.698	0.698	0.000	0.000	0.000	0.000
6	C	84	ILE	0	0.048	0.011	8.309	0.017	0.017	0.000	0.000	0.000	0.000
7	C	85	ASP	-1	-0.860	-0.929	12.081	-0.205	-0.205	0.000	0.000	0.000	0.000
8	C	86	PRO	0	0.054	0.020	14.184	0.013	0.013	0.000	0.000	0.000	0.000
9	C	87	THR	0	0.029	0.017	16.725	0.016	0.016	0.000	0.000	0.000	0.000
10	C	88	GLN	0	0.006	0.012	16.994	0.001	0.001	0.000	0.000	0.000	0.000
11	C	89	THR	0	0.025	0.004	15.257	0.007	0.007	0.000	0.000	0.000	0.000
12	C	90	GLN	0	-0.064	-0.034	18.577	0.016	0.016	0.000	0.000	0.000	0.000
13	C	91	ASN	0	-0.016	-0.008	21.472	0.016	0.016	0.000	0.000	0.000	0.000
14	C	92	LEU	0	-0.085	-0.021	19.099	0.009	0.009	0.000	0.000	0.000	0.000
15	C	93	GLY	0	0.015	0.017	22.594	0.008	0.008	0.000	0.000	0.000	0.000
16	C	94	VAL	0	-0.034	-0.018	17.405	0.007	0.007	0.000	0.000	0.000	0.000
17	C	95	LYS	1	0.923	0.965	20.743	0.106	0.106	0.000	0.000	0.000	0.000
18	C	96	THR	0	0.001	0.008	18.334	-0.007	-0.007	0.000	0.000	0.000	0.000
19	C	97	ALA	0	-0.013	-0.016	20.378	0.013	0.013	0.000	0.000	0.000	0.000
20	C	98	THR	0	-0.044	-0.027	20.598	-0.008	-0.008	0.000	0.000	0.000	0.000
21	C	99	VAL	0	0.051	0.044	19.419	0.007	0.007	0.000	0.000	0.000	0.000
22	C	100	THR	0	0.006	0.009	22.133	0.006	0.006	0.000	0.000	0.000	0.000
23	C	101	ARG	1	0.981	1.001	25.433	0.011	0.011	0.000	0.000	0.000	0.000
24	C	102	GLY	0	-0.007	-0.002	27.720	0.001	0.001	0.000	0.000	0.000	0.000
25	C	103	PRO	0	-0.018	0.008	31.254	0.000	0.000	0.000	0.000	0.000	0.000
26	C	104	LEU	0	0.023	0.027	31.769	-0.003	-0.003	0.000	0.000	0.000	0.000
27	C	105	THR	0	-0.046	-0.064	33.768	0.003	0.003	0.000	0.000	0.000	0.000
28	C	106	PHE	0	-0.017	0.007	35.668	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	107	ALA	0	0.051	0.038	38.585	0.001	0.001	0.000	0.000	0.000	0.000
30	C	108	GLN	0	0.013	0.005	40.783	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	109	SER	0	-0.036	-0.015	43.549	0.001	0.001	0.000	0.000	0.000	0.000
32	C	110	PHE	0	0.019	-0.006	46.057	0.000	0.000	0.000	0.000	0.000	0.000
33	C	111	PRO	0	0.003	0.017	50.156	0.000	0.000	0.000	0.000	0.000	0.000
34	C	112	ALA	0	0.023	-0.003	53.652	0.001	0.001	0.000	0.000	0.000	0.000
35	C	113	ASN	0	-0.001	0.011	56.470	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	114	VAL	0	0.010	0.020	60.254	0.000	0.000	0.000	0.000	0.000	0.000
37	C	115	SER	0	0.005	0.003	62.523	0.000	0.000	0.000	0.000	0.000	0.000
38	C	116	TYR	0	0.028	-0.010	65.412	0.000	0.000	0.000	0.000	0.000	0.000
39	C	117	ASN	0	0.011	0.005	67.227	0.001	0.001	0.000	0.000	0.000	0.000
40	C	118	GLU	-1	-0.943	-0.978	67.802	-0.005	-0.005	0.000	0.000	0.000	0.000
41	C	119	TYR	0	-0.038	-0.023	65.059	0.000	0.000	0.000	0.000	0.000	0.000
42	C	120	GLN	0	-0.058	-0.016	70.577	0.000	0.000	0.000	0.000	0.000	0.000
43	C	121	TYR	0	0.066	0.024	72.542	0.000	0.000	0.000	0.000	0.000	0.000
44	C	122	ALA	0	-0.013	-0.002	75.020	0.000	0.000	0.000	0.000	0.000	0.000
45	C	123	ILE	0	0.005	0.003	78.183	0.000	0.000	0.000	0.000	0.000	0.000
46	C	124	VAL	0	-0.024	-0.005	81.305	0.000	0.000	0.000	0.000	0.000	0.000
47	C	125	GLN	0	0.035	0.003	84.840	0.000	0.000	0.000	0.000	0.000	0.000
48	C	126	ALA	0	0.006	0.015	87.758	0.000	0.000	0.000	0.000	0.000	0.000
49	C	127	ARG	1	0.897	0.948	87.354	0.002	0.002	0.000	0.000	0.000	0.000
50	C	128	ALA	0	0.017	-0.006	92.727	0.000	0.000	0.000	0.000	0.000	0.000
51	C	129	ALA	0	-0.002	0.011	95.742	0.000	0.000	0.000	0.000	0.000	0.000
52	C	130	GLY	0	0.072	0.025	97.446	0.000	0.000	0.000	0.000	0.000	0.000
53	C	131	PHE	0	-0.038	0.002	98.516	0.000	0.000	0.000	0.000	0.000	0.000
54	C	132	ILE	0	-0.014	-0.005	93.820	0.000	0.000	0.000	0.000	0.000	0.000
55	C	133	ASP	-1	-0.874	-0.921	97.437	-0.003	-0.003	0.000	0.000	0.000	0.000
56	C	134	LYS	1	0.888	0.931	94.733	0.004	0.004	0.000	0.000	0.000	0.000
57	C	135	VAL	0	0.003	0.012	90.657	0.000	0.000	0.000	0.000	0.000	0.000
58	C	136	TYR	0	-0.096	-0.051	89.698	0.000	0.000	0.000	0.000	0.000	0.000
59	C	137	PRO	0	-0.015	-0.020	88.487	0.000	0.000	0.000	0.000	0.000	0.000
60	C	138	LEU	0	0.023	0.026	84.313	0.000	0.000	0.000	0.000	0.000	0.000
61	C	139	THR	0	-0.035	-0.020	82.400	0.000	0.000	0.000	0.000	0.000	0.000
62	C	140	VAL	0	0.010	0.012	78.450	0.000	0.000	0.000	0.000	0.000	0.000
63	C	141	GLY	0	-0.017	-0.013	76.905	0.000	0.000	0.000	0.000	0.000	0.000
64	C	142	ASP	-1	-0.863	-0.920	77.316	-0.006	-0.006	0.000	0.000	0.000	0.000
65	C	143	LYS	1	0.884	0.942	75.064	0.008	0.008	0.000	0.000	0.000	0.000
66	C	144	VAL	0	-0.020	-0.013	78.283	0.000	0.000	0.000	0.000	0.000	0.000
67	C	145	GLN	0	0.003	-0.006	78.951	0.000	0.000	0.000	0.000	0.000	0.000
68	C	146	LYS	1	0.957	0.966	80.275	0.005	0.005	0.000	0.000	0.000	0.000
69	C	147	GLY	0	-0.042	-0.024	81.939	0.000	0.000	0.000	0.000	0.000	0.000
70	C	148	THR	0	-0.003	-0.011	83.998	0.000	0.000	0.000	0.000	0.000	0.000
71	C	149	PRO	0	-0.032	-0.013	86.031	0.000	0.000	0.000	0.000	0.000	0.000
72	C	150	LEU	0	0.022	0.016	84.872	0.000	0.000	0.000	0.000	0.000	0.000
73	C	151	LEU	0	-0.014	-0.023	88.642	0.000	0.000	0.000	0.000	0.000	0.000
74	C	152	ASP	-1	-0.841	-0.890	92.186	-0.004	-0.004	0.000	0.000	0.000	0.000
75	C	153	LEU	0	0.007	0.003	94.198	0.000	0.000	0.000	0.000	0.000	0.000
76	C	154	THR	0	0.010	-0.007	97.326	0.000	0.000	0.000	0.000	0.000	0.000
77	C	155	ILE	0	-0.076	-0.037	95.843	0.000	0.000	0.000	0.000	0.000	0.000
78	C	156	PRO	0	-0.003	-0.019	100.438	0.000	0.000	0.000	0.000	0.000	0.000
79	C	157	ASP	-1	-0.909	-0.949	99.707	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	158	TRP	0	0.046	0.018	95.607	0.000	0.000	0.000	0.000	0.000	0.000
81	C	159	VAL	0	-0.006	-0.007	102.608	0.000	0.000	0.000	0.000	0.000	0.000
82	C	160	GLU	-1	-0.875	-0.935	105.989	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	161	ALA	0	0.040	0.016	104.282	0.000	0.000	0.000	0.000	0.000	0.000
84	C	162	GLN	0	0.006	0.002	102.828	0.000	0.000	0.000	0.000	0.000	0.000
85	C	163	SER	0	-0.039	-0.026	105.965	0.000	0.000	0.000	0.000	0.000	0.000
86	C	164	GLU	-1	-0.908	-0.950	108.642	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	165	TYR	0	0.001	-0.022	105.161	0.000	0.000	0.000	0.000	0.000	0.000
88	C	166	LEU	0	-0.053	-0.031	107.409	0.000	0.000	0.000	0.000	0.000	0.000
89	C	167	LEU	0	0.056	0.037	110.264	0.000	0.000	0.000	0.000	0.000	0.000
90	C	168	LEU	0	-0.007	0.006	109.789	0.000	0.000	0.000	0.000	0.000	0.000
91	C	169	ARG	1	0.855	0.942	107.820	0.002	0.002	0.000	0.000	0.000	0.000
92	C	170	GLU	-1	-0.920	-0.938	111.837	-0.002	-0.002	0.000	0.000	0.000	0.000
93	C	171	THR	0	-0.086	-0.052	115.469	0.000	0.000	0.000	0.000	0.000	0.000
94	C	172	GLY	0	-0.033	-0.021	114.687	0.000	0.000	0.000	0.000	0.000	0.000
95	C	173	GLY	0	0.007	0.015	112.450	0.000	0.000	0.000	0.000	0.000	0.000
96	C	174	THR	0	-0.063	-0.030	109.128	0.000	0.000	0.000	0.000	0.000	0.000
97	C	175	ALA	0	0.051	0.006	105.789	0.000	0.000	0.000	0.000	0.000	0.000
98	C	176	THR	0	-0.002	-0.010	105.133	0.000	0.000	0.000	0.000	0.000	0.000
99	C	177	GLN	0	0.069	0.029	105.542	0.000	0.000	0.000	0.000	0.000	0.000
100	C	178	THR	0	0.007	0.011	104.873	0.000	0.000	0.000	0.000	0.000	0.000
101	C	179	GLU	-1	-0.914	-0.968	99.250	-0.001	-0.001	0.000	0.000	0.000	0.000
102	C	180	GLY	0	0.020	0.011	101.728	0.000	0.000	0.000	0.000	0.000	0.000
103	C	181	ILE	0	-0.021	-0.012	102.739	0.000	0.000	0.000	0.000	0.000	0.000
104	C	182	LEU	0	-0.032	-0.028	100.029	0.000	0.000	0.000	0.000	0.000	0.000
105	C	183	GLU	-1	-0.789	-0.877	95.651	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	184	ARG	1	0.902	0.944	98.017	0.001	0.001	0.000	0.000	0.000	0.000
107	C	185	LEU	0	0.013	-0.003	99.292	0.000	0.000	0.000	0.000	0.000	0.000
108	C	186	ARG	1	0.872	0.944	91.090	0.001	0.001	0.000	0.000	0.000	0.000
109	C	187	LEU	0	-0.116	-0.041	94.019	0.000	0.000	0.000	0.000	0.000	0.000
110	C	188	ALA	0	0.032	0.018	95.077	0.000	0.000	0.000	0.000	0.000	0.000
111	C	189	GLY	0	-0.042	-0.023	93.262	0.000	0.000	0.000	0.000	0.000	0.000
112	C	190	MET	0	-0.021	0.005	93.426	0.000	0.000	0.000	0.000	0.000	0.000
113	C	191	PRO	0	0.015	0.002	91.735	0.000	0.000	0.000	0.000	0.000	0.000
114	C	192	GLU	-1	-0.852	-0.936	90.540	-0.002	-0.002	0.000	0.000	0.000	0.000
115	C	193	ALA	0	-0.070	-0.043	91.825	0.000	0.000	0.000	0.000	0.000	0.000
116	C	194	ASP	-1	-0.878	-0.952	93.784	-0.003	-0.003	0.000	0.000	0.000	0.000
117	C	195	ILE	0	0.032	0.017	96.257	0.000	0.000	0.000	0.000	0.000	0.000
118	C	196	ARG	1	0.958	0.967	90.967	0.003	0.003	0.000	0.000	0.000	0.000
119	C	197	ARG	1	0.935	0.975	94.918	0.003	0.003	0.000	0.000	0.000	0.000
120	C	198	LEU	0	0.011	0.024	99.998	0.000	0.000	0.000	0.000	0.000	0.000
121	C	199	ILE	0	0.000	0.003	99.464	0.000	0.000	0.000	0.000	0.000	0.000
122	C	200	ALA	0	-0.045	-0.005	101.130	0.000	0.000	0.000	0.000	0.000	0.000
123	C	201	THR	0	-0.066	-0.041	102.949	0.000	0.000	0.000	0.000	0.000	0.000
124	C	202	GLN	0	-0.005	-0.005	105.555	0.000	0.000	0.000	0.000	0.000	0.000
125	C	203	LYS	1	0.957	0.980	106.210	0.002	0.002	0.000	0.000	0.000	0.000
126	C	204	ILE	0	0.001	0.000	105.477	0.000	0.000	0.000	0.000	0.000	0.000
127	C	205	GLN	0	-0.057	-0.028	100.962	0.000	0.000	0.000	0.000	0.000	0.000
128	C	206	THR	0	0.028	0.022	102.982	0.000	0.000	0.000	0.000	0.000	0.000
129	C	207	ARG	1	0.999	0.996	99.030	0.003	0.003	0.000	0.000	0.000	0.000
130	C	208	PHE	0	-0.032	-0.012	95.755	0.000	0.000	0.000	0.000	0.000	0.000
131	C	209	THR	0	-0.041	-0.050	91.861	0.000	0.000	0.000	0.000	0.000	0.000
132	C	210	LEU	0	-0.026	0.001	89.263	0.000	0.000	0.000	0.000	0.000	0.000
133	C	211	LYS	1	0.941	0.961	87.418	0.004	0.004	0.000	0.000	0.000	0.000
134	C	212	ALA	0	0.020	0.017	82.144	0.000	0.000	0.000	0.000	0.000	0.000
135	C	213	PRO	0	-0.009	0.001	81.203	0.000	0.000	0.000	0.000	0.000	0.000
136	C	214	ILE	0	-0.045	-0.037	75.877	0.000	0.000	0.000	0.000	0.000	0.000
137	C	215	ASP	-1	-0.790	-0.874	76.017	-0.006	-0.006	0.000	0.000	0.000	0.000
138	C	216	GLY	0	-0.025	-0.024	74.847	0.000	0.000	0.000	0.000	0.000	0.000
139	C	217	VAL	0	-0.032	-0.014	73.390	0.000	0.000	0.000	0.000	0.000	0.000
140	C	218	ILE	0	0.001	0.010	76.275	0.000	0.000	0.000	0.000	0.000	0.000
141	C	219	THR	0	-0.011	-0.021	74.215	0.000	0.000	0.000	0.000	0.000	0.000
142	C	220	ALA	0	-0.020	-0.017	77.561	0.000	0.000	0.000	0.000	0.000	0.000
143	C	221	PHE	0	0.012	-0.009	80.931	0.000	0.000	0.000	0.000	0.000	0.000
144	C	222	ASP	-1	-0.868	-0.923	84.550	-0.004	-0.004	0.000	0.000	0.000	0.000
145	C	223	LEU	0	-0.031	-0.008	86.914	0.000	0.000	0.000	0.000	0.000	0.000
146	C	224	ARG	1	0.902	0.934	86.136	0.004	0.004	0.000	0.000	0.000	0.000
147	C	225	ALA	0	-0.002	-0.015	92.230	0.000	0.000	0.000	0.000	0.000	0.000
148	C	226	GLY	0	0.021	0.015	95.715	0.000	0.000	0.000	0.000	0.000	0.000
149	C	227	MET	0	-0.016	0.032	92.350	0.000	0.000	0.000	0.000	0.000	0.000
150	C	228	ASN	0	0.033	0.005	96.997	0.000	0.000	0.000	0.000	0.000	0.000
151	C	229	ILE	0	0.001	-0.009	91.479	0.000	0.000	0.000	0.000	0.000	0.000
152	C	230	ALA	0	-0.003	-0.003	92.851	0.000	0.000	0.000	0.000	0.000	0.000
153	C	231	LYS	1	0.894	0.939	91.564	0.002	0.002	0.000	0.000	0.000	0.000
154	C	232	ASP	-1	-0.904	-0.941	88.009	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	233	ASN	0	0.008	0.011	87.265	0.000	0.000	0.000	0.000	0.000	0.000
156	C	234	VAL	0	0.042	0.018	82.637	0.000	0.000	0.000	0.000	0.000	0.000
157	C	235	VAL	0	-0.035	-0.010	85.827	0.000	0.000	0.000	0.000	0.000	0.000
158	C	236	ALA	0	0.013	-0.018	83.085	0.000	0.000	0.000	0.000	0.000	0.000
159	C	237	LYS	1	0.877	0.973	75.774	0.004	0.004	0.000	0.000	0.000	0.000
160	C	238	ILE	0	-0.010	-0.010	77.429	0.000	0.000	0.000	0.000	0.000	0.000
161	C	239	GLN	0	0.039	0.023	72.092	0.000	0.000	0.000	0.000	0.000	0.000
162	C	240	GLY	0	0.071	0.051	72.639	0.000	0.000	0.000	0.000	0.000	0.000
163	C	241	MET	0	-0.021	-0.030	68.595	0.000	0.000	0.000	0.000	0.000	0.000
164	C	242	ASP	-1	-0.846	-0.906	67.859	-0.008	-0.008	0.000	0.000	0.000	0.000
165	C	243	PRO	0	0.000	-0.005	65.382	0.000	0.000	0.000	0.000	0.000	0.000
166	C	244	VAL	0	-0.013	0.011	62.809	0.000	0.000	0.000	0.000	0.000	0.000
167	C	245	TRP	0	-0.004	0.002	62.522	0.000	0.000	0.000	0.000	0.000	0.000
168	C	246	VAL	0	0.006	-0.009	57.423	0.000	0.000	0.000	0.000	0.000	0.000
169	C	247	THR	0	-0.027	-0.006	58.362	0.000	0.000	0.000	0.000	0.000	0.000
170	C	248	ALA	0	0.006	-0.004	53.274	0.000	0.000	0.000	0.000	0.000	0.000
171	C	249	ALA	0	0.040	0.029	54.387	0.001	0.001	0.000	0.000	0.000	0.000
172	C	250	ILE	0	-0.013	-0.008	48.494	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	251	PRO	0	0.016	0.006	48.181	0.001	0.001	0.000	0.000	0.000	0.000
174	C	252	GLU	-1	-0.875	-0.943	48.909	-0.002	-0.002	0.000	0.000	0.000	0.000
175	C	253	SER	0	-0.013	-0.003	45.061	0.000	0.000	0.000	0.000	0.000	0.000
176	C	254	ILE	0	-0.049	-0.029	43.565	0.000	0.000	0.000	0.000	0.000	0.000
177	C	255	ALA	0	0.052	0.023	45.373	-0.001	-0.001	0.000	0.000	0.000	0.000
178	C	256	TRP	0	-0.024	-0.013	38.892	0.000	0.000	0.000	0.000	0.000	0.000
179	C	257	LEU	0	-0.036	0.000	41.023	0.000	0.000	0.000	0.000	0.000	0.000
180	C	258	VAL	0	-0.015	0.017	43.704	-0.001	-0.001	0.000	0.000	0.000	0.000
181	C	259	LYS	1	0.944	0.960	41.169	0.007	0.007	0.000	0.000	0.000	0.000
182	C	260	ASP	-1	-0.846	-0.936	46.461	-0.004	-0.004	0.000	0.000	0.000	0.000
183	C	261	ALA	0	-0.069	-0.039	44.412	0.000	0.000	0.000	0.000	0.000	0.000
184	C	262	SER	0	-0.045	-0.015	44.982	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	263	GLN	0	-0.022	-0.005	44.895	0.000	0.000	0.000	0.000	0.000	0.000
186	C	264	PHE	0	0.041	0.013	46.599	-0.001	-0.001	0.000	0.000	0.000	0.000
187	C	265	THR	0	-0.022	-0.016	48.253	-0.001	-0.001	0.000	0.000	0.000	0.000
188	C	266	LEU	0	0.015	0.008	50.439	0.000	0.000	0.000	0.000	0.000	0.000
189	C	267	THR	0	-0.024	0.003	51.423	-0.001	-0.001	0.000	0.000	0.000	0.000
190	C	268	VAL	0	0.073	0.016	54.537	0.000	0.000	0.000	0.000	0.000	0.000
191	C	269	PRO	0	-0.008	0.005	55.834	0.000	0.000	0.000	0.000	0.000	0.000
192	C	270	ALA	0	0.006	0.000	57.562	0.000	0.000	0.000	0.000	0.000	0.000
193	C	271	ARG	1	0.832	0.918	59.690	0.013	0.013	0.000	0.000	0.000	0.000
194	C	272	PRO	0	0.060	0.025	56.222	0.000	0.000	0.000	0.000	0.000	0.000
195	C	273	ASP	-1	-0.897	-0.939	56.615	-0.015	-0.015	0.000	0.000	0.000	0.000
196	C	274	LYS	1	0.862	0.937	58.401	0.013	0.013	0.000	0.000	0.000	0.000
197	C	275	THR	0	0.023	0.019	54.142	0.000	0.000	0.000	0.000	0.000	0.000
198	C	276	LEU	0	-0.024	-0.019	56.232	0.001	0.001	0.000	0.000	0.000	0.000
199	C	277	THR	0	0.018	0.014	55.802	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	278	ILE	0	-0.008	-0.010	53.179	0.001	0.001	0.000	0.000	0.000	0.000
201	C	279	ARG	1	0.879	0.935	56.923	0.008	0.008	0.000	0.000	0.000	0.000
202	C	280	LYS	1	0.904	0.944	57.018	0.005	0.005	0.000	0.000	0.000	0.000
203	C	281	TRP	0	0.015	0.021	50.309	0.000	0.000	0.000	0.000	0.000	0.000
204	C	282	THR	0	-0.046	-0.027	56.269	0.001	0.001	0.000	0.000	0.000	0.000
205	C	283	LEU	0	0.055	0.025	51.363	-0.001	-0.001	0.000	0.000	0.000	0.000
206	C	284	LEU	0	-0.067	-0.028	55.167	0.001	0.001	0.000	0.000	0.000	0.000
207	C	285	PRO	0	0.008	0.001	56.756	0.000	0.000	0.000	0.000	0.000	0.000
208	C	286	GLY	0	0.002	0.010	57.550	0.001	0.001	0.000	0.000	0.000	0.000
209	C	287	VAL	0	-0.019	-0.007	54.568	-0.001	-0.001	0.000	0.000	0.000	0.000
210	C	288	ASP	-1	-0.847	-0.926	57.371	-0.004	-0.004	0.000	0.000	0.000	0.000
211	C	289	ALA	0	-0.002	-0.018	58.372	0.000	0.000	0.000	0.000	0.000	0.000
212	C	290	ALA	0	-0.038	-0.015	59.624	0.000	0.000	0.000	0.000	0.000	0.000
213	C	291	THR	0	-0.033	-0.006	57.092	0.000	0.000	0.000	0.000	0.000	0.000
214	C	292	ARG	1	0.917	0.970	53.733	0.002	0.002	0.000	0.000	0.000	0.000
215	C	293	THR	0	-0.030	-0.017	53.325	0.000	0.000	0.000	0.000	0.000	0.000
216	C	294	LEU	0	0.016	-0.005	50.459	0.001	0.001	0.000	0.000	0.000	0.000
217	C	295	GLN	0	0.059	0.030	54.292	-0.001	-0.001	0.000	0.000	0.000	0.000
218	C	296	LEU	0	0.008	0.002	51.357	0.001	0.001	0.000	0.000	0.000	0.000
219	C	297	ARG	1	0.941	0.986	55.480	0.004	0.004	0.000	0.000	0.000	0.000
220	C	298	LEU	0	-0.001	-0.012	53.872	0.000	0.000	0.000	0.000	0.000	0.000
221	C	299	GLU	-1	-0.916	-0.959	58.156	-0.006	-0.006	0.000	0.000	0.000	0.000
222	C	300	VAL	0	-0.027	-0.025	58.457	0.000	0.000	0.000	0.000	0.000	0.000
223	C	301	ASP	-1	-0.845	-0.906	60.958	-0.009	-0.009	0.000	0.000	0.000	0.000
224	C	302	ASN	0	0.005	-0.012	62.850	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	303	ALA	0	0.063	0.045	65.542	0.000	0.000	0.000	0.000	0.000	0.000
226	C	304	ASP	-1	-0.936	-0.974	65.350	-0.011	-0.011	0.000	0.000	0.000	0.000
227	C	305	GLU	-1	-0.953	-0.983	68.132	-0.008	-0.008	0.000	0.000	0.000	0.000
228	C	306	ALA	0	-0.068	-0.020	64.234	0.000	0.000	0.000	0.000	0.000	0.000
229	C	307	LEU	0	-0.054	-0.038	60.349	0.000	0.000	0.000	0.000	0.000	0.000
230	C	308	LYS	1	0.952	0.953	64.614	0.010	0.010	0.000	0.000	0.000	0.000
231	C	309	PRO	0	0.031	-0.011	65.545	0.000	0.000	0.000	0.000	0.000	0.000
232	C	310	GLY	0	-0.021	-0.009	65.264	0.000	0.000	0.000	0.000	0.000	0.000
233	C	311	MET	0	-0.062	0.000	62.076	0.000	0.000	0.000	0.000	0.000	0.000
234	C	312	ASN	0	0.021	0.016	57.882	0.001	0.001	0.000	0.000	0.000	0.000
235	C	313	ALA	0	0.006	-0.015	56.769	0.000	0.000	0.000	0.000	0.000	0.000
236	C	314	TRP	0	-0.020	-0.002	51.287	0.000	0.000	0.000	0.000	0.000	0.000
237	C	315	LEU	0	0.002	-0.003	50.257	0.000	0.000	0.000	0.000	0.000	0.000
238	C	316	GLN	0	0.000	0.008	43.868	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	317	LEU	0	-0.034	-0.009	43.547	0.001	0.001	0.000	0.000	0.000	0.000
240	C	318	ASN	0	0.048	0.021	41.846	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	319	THR	0	-0.005	-0.022	41.196	0.001	0.001	0.000	0.000	0.000	0.000
242	C	320	ALA	0	-0.024	0.007	38.277	-0.002	-0.002	0.000	0.000	0.000	0.000
243	C	321	SER	0	-0.039	-0.020	34.152	0.001	0.001	0.000	0.000	0.000	0.000
244	C	322	GLU	-1	-0.894	-0.952	34.342	-0.002	-0.002	0.000	0.000	0.000	0.000
245	C	323	PRO	0	-0.030	-0.024	31.775	-0.003	-0.003	0.000	0.000	0.000	0.000
246	C	324	MET	0	-0.058	-0.030	28.514	0.004	0.004	0.000	0.000	0.000	0.000
247	C	325	LEU	0	-0.003	0.008	22.180	-0.002	-0.002	0.000	0.000	0.000	0.000
248	C	326	LEU	0	-0.018	-0.007	25.701	0.000	0.000	0.000	0.000	0.000	0.000
249	C	327	ILE	0	0.010	0.008	21.497	-0.008	-0.008	0.000	0.000	0.000	0.000
250	C	328	PRO	0	0.017	-0.004	23.303	0.006	0.006	0.000	0.000	0.000	0.000
251	C	329	SER	0	0.083	0.018	24.947	-0.001	-0.001	0.000	0.000	0.000	0.000
252	C	330	GLN	0	-0.054	-0.023	25.013	0.004	0.004	0.000	0.000	0.000	0.000
253	C	331	ALA	0	-0.013	-0.006	20.819	-0.010	-0.010	0.000	0.000	0.000	0.000
254	C	332	LEU	0	-0.054	-0.015	20.427	-0.010	-0.010	0.000	0.000	0.000	0.000
255	C	333	ILE	0	-0.027	0.000	18.198	0.004	0.004	0.000	0.000	0.000	0.000
256	C	334	ASP	-1	-0.854	-0.946	21.879	-0.030	-0.030	0.000	0.000	0.000	0.000
257	C	335	THR	0	-0.059	-0.029	21.395	0.000	0.000	0.000	0.000	0.000	0.000
258	C	336	GLY	0	0.002	0.006	24.348	0.005	0.005	0.000	0.000	0.000	0.000
259	C	337	SER	0	-0.044	-0.019	23.728	0.007	0.007	0.000	0.000	0.000	0.000
260	C	338	GLU	-1	-0.792	-0.911	17.669	-0.033	-0.033	0.000	0.000	0.000	0.000
261	C	339	GLN	0	-0.037	-0.008	21.408	0.000	0.000	0.000	0.000	0.000	0.000
262	C	340	ARG	1	0.811	0.901	15.679	0.136	0.136	0.000	0.000	0.000	0.000
263	C	341	VAL	0	0.029	0.027	16.030	0.002	0.002	0.000	0.000	0.000	0.000
264	C	342	ILE	0	-0.022	-0.015	12.684	-0.022	-0.022	0.000	0.000	0.000	0.000
265	C	343	THR	0	0.017	0.002	11.067	0.042	0.042	0.000	0.000	0.000	0.000
266	C	344	VAL	0	-0.088	-0.039	11.519	-0.073	-0.073	0.000	0.000	0.000	0.000
267	C	345	ASP	-1	-0.866	-0.921	6.718	-0.493	-0.493	0.000	0.000	0.000	0.000
268	C	346	ALA	0	-0.021	-0.019	10.056	0.035	0.035	0.000	0.000	0.000	0.000
269	C	347	ASP	-1	-0.940	-0.969	7.166	-0.349	-0.349	0.000	0.000	0.000	0.000
270	C	348	GLY	0	-0.043	-0.024	10.023	0.010	0.010	0.000	0.000	0.000	0.000
271	C	349	ARG	1	0.832	0.924	3.353	1.159	1.793	0.121	-0.223	-0.532	-0.001
272	C	350	PHE	0	0.065	0.020	8.247	0.052	0.052	0.000	0.000	0.000	0.000
273	C	351	VAL	0	0.013	-0.007	6.914	-0.173	-0.173	0.000	0.000	0.000	0.000
274	C	352	PRO	0	-0.015	-0.001	8.891	0.125	0.125	0.000	0.000	0.000	0.000
275	C	353	LYS	1	0.954	0.963	10.830	0.163	0.163	0.000	0.000	0.000	0.000
276	C	354	ARG	1	0.945	0.983	13.620	-0.055	-0.055	0.000	0.000	0.000	0.000
277	C	355	VAL	0	-0.030	-0.006	16.596	0.008	0.008	0.000	0.000	0.000	0.000
278	C	356	ALA	0	0.024	0.023	19.825	0.003	0.003	0.000	0.000	0.000	0.000
279	C	357	VAL	0	0.036	0.010	23.388	-0.003	-0.003	0.000	0.000	0.000	0.000
280	C	358	PHE	0	-0.078	-0.044	26.171	0.007	0.007	0.000	0.000	0.000	0.000
281	C	359	GLN	0	-0.018	-0.016	29.362	0.001	0.001	0.000	0.000	0.000	0.000
282	C	360	ALA	0	0.025	0.006	30.130	-0.004	-0.004	0.000	0.000	0.000	0.000
283	C	361	SER	0	0.033	0.015	31.964	0.003	0.003	0.000	0.000	0.000	0.000
284	C	362	GLN	0	0.035	0.012	33.824	-0.002	-0.002	0.000	0.000	0.000	0.000
285	C	363	GLY	0	0.027	0.028	31.588	-0.002	-0.002	0.000	0.000	0.000	0.000
286	C	364	VAL	0	-0.031	-0.006	28.959	-0.007	-0.007	0.000	0.000	0.000	0.000
287	C	365	THR	0	-0.033	-0.027	26.108	0.006	0.006	0.000	0.000	0.000	0.000
288	C	366	ALA	0	0.058	0.024	27.014	-0.003	-0.003	0.000	0.000	0.000	0.000
289	C	367	LEU	0	-0.003	0.002	22.323	0.002	0.002	0.000	0.000	0.000	0.000
290	C	368	ARG	1	0.944	0.966	25.461	-0.002	-0.002	0.000	0.000	0.000	0.000
291	C	369	SER	0	-0.041	-0.038	21.787	0.005	0.005	0.000	0.000	0.000	0.000
292	C	370	GLY	0	0.048	0.011	18.399	-0.007	-0.007	0.000	0.000	0.000	0.000
293	C	371	LEU	0	-0.023	-0.001	16.392	-0.011	-0.011	0.000	0.000	0.000	0.000
294	C	372	ALA	0	0.022	0.017	18.038	0.017	0.017	0.000	0.000	0.000	0.000
295	C	373	GLU	-1	-0.869	-0.952	19.372	-0.036	-0.036	0.000	0.000	0.000	0.000
296	C	374	GLY	0	-0.051	-0.019	20.449	0.003	0.003	0.000	0.000	0.000	0.000
297	C	375	GLU	-1	-0.855	-0.922	13.882	-0.142	-0.142	0.000	0.000	0.000	0.000
298	C	376	LYS	1	0.914	0.937	15.911	0.141	0.141	0.000	0.000	0.000	0.000
299	C	377	VAL	0	0.062	0.039	15.634	-0.028	-0.028	0.000	0.000	0.000	0.000
300	C	378	VAL	0	0.006	0.013	15.724	0.016	0.016	0.000	0.000	0.000	0.000
301	C	379	SER	0	-0.036	-0.029	18.486	0.007	0.007	0.000	0.000	0.000	0.000
302	C	380	SER	0	-0.015	-0.010	21.578	0.014	0.014	0.000	0.000	0.000	0.000
303	C	381	GLY	0	0.059	0.020	20.873	-0.012	-0.012	0.000	0.000	0.000	0.000
304	C	382	LEU	0	0.030	0.006	17.952	-0.020	-0.020	0.000	0.000	0.000	0.000
305	C	383	PHE	0	0.057	0.025	18.731	-0.018	-0.018	0.000	0.000	0.000	0.000
306	C	384	LEU	0	0.039	0.013	19.158	-0.012	-0.012	0.000	0.000	0.000	0.000
307	C	385	ILE	0	0.028	0.019	13.979	-0.017	-0.017	0.000	0.000	0.000	0.000
308	C	386	ASP	-1	-0.823	-0.917	14.380	-0.252	-0.252	0.000	0.000	0.000	0.000
309	C	387	SER	0	-0.025	-0.019	15.239	-0.009	-0.009	0.000	0.000	0.000	0.000
310	C	388	GLU	-1	-0.888	-0.934	12.195	-0.344	-0.344	0.000	0.000	0.000	0.000
311	C	389	ALA	0	-0.026	-0.013	10.836	-0.068	-0.068	0.000	0.000	0.000	0.000
312	C	390	ASN	0	-0.082	-0.048	11.312	-0.025	-0.025	0.000	0.000	0.000	0.000
313	C	391	ILE	0	0.052	0.030	13.340	0.019	0.019	0.000	0.000	0.000	0.000
314	C	392	SER	0	-0.077	-0.038	9.022	-0.051	-0.051	0.000	0.000	0.000	0.000
315	C	393	GLY	0	0.037	0.008	8.444	-0.144	-0.144	0.000	0.000	0.000	0.000
316	C	394	ALA	0	-0.036	-0.016	7.396	0.055	0.055	0.000	0.000	0.000	0.000
317	C	395	LEU	0	-0.013	-0.017	8.417	0.120	0.120	0.000	0.000	0.000	0.000
318	C	396	GLU	-1	-0.862	-0.937	10.953	0.084	0.084	0.000	0.000	0.000	0.000
319	C	397	ARG	1	0.863	0.952	3.968	0.636	0.969	0.001	-0.078	-0.257	0.000
320	C	398	MET	0	-0.011	0.007	8.431	0.167	0.167	0.000	0.000	0.000	0.000
321	C	399	ARG	1	0.827	0.914	10.221	0.085	0.085	0.000	0.000	0.000	0.000
322	C	400	SER	0	-0.074	-0.028	9.946	0.081	0.081	0.000	0.000	0.000	0.000
323	C	401	GLU	-1	-0.928	-0.960	6.033	1.112	1.112	0.000	0.000	0.000	0.000
324	C	402	SER	0	-0.045	-0.015	10.797	-0.065	-0.065	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:79:ALA)