FMO DATABASE

FMODB ID: 3N27L

Calculation Name: 3NE5-C-Xray313

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: 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	326
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3721827.205458
FMO2-HF: Nuclear repulsion	3599629.703018
FMO2-HF: Total energy	-122197.50244
FMO2-MP2: Total energy	-122558.225359

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:78:ACE )

Summations of interaction energy for fragment #1(C:78: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.
1.188	2.048	-0.006	-0.35	-0.503	0

Interaction energy analysis for fragmet #1(C:78:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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].
3	C	80	SER	0	0.035	0.040	3.815	1.110	1.895	-0.006	-0.339	-0.440
4	C	81	GLY	0	0.018	0.007	6.726	-0.012	-0.012	0.000	0.000	0.000
5	C	82	VAL	0	-0.031	-0.021	8.667	0.012	0.012	0.000	0.000	0.000
6	C	83	ARG	1	0.935	0.973	8.352	0.383	0.383	0.000	0.000	0.000
7	C	84	ILE	0	0.045	0.009	12.107	0.051	0.051	0.000	0.000	0.000
8	C	85	ASP	-1	-0.859	-0.929	15.689	-0.110	-0.110	0.000	0.000	0.000
9	C	86	PRO	0	0.057	0.020	17.989	0.010	0.010	0.000	0.000	0.000
10	C	87	THR	0	0.029	0.018	20.747	0.011	0.011	0.000	0.000	0.000
11	C	88	GLN	0	0.006	0.011	19.997	0.005	0.005	0.000	0.000	0.000
12	C	89	THR	0	0.023	0.003	19.422	0.001	0.001	0.000	0.000	0.000
13	C	90	GLN	0	-0.061	-0.032	22.496	0.010	0.010	0.000	0.000	0.000
14	C	91	ASN	0	-0.016	-0.008	25.659	0.004	0.004	0.000	0.000	0.000
15	C	92	LEU	0	-0.087	-0.022	22.767	0.005	0.005	0.000	0.000	0.000
16	C	93	GLY	0	0.017	0.018	26.274	0.003	0.003	0.000	0.000	0.000
17	C	94	VAL	0	-0.038	-0.019	22.014	0.001	0.001	0.000	0.000	0.000
18	C	95	LYS	1	0.926	0.965	25.184	0.064	0.064	0.000	0.000	0.000
19	C	96	THR	0	0.004	0.009	23.473	-0.006	-0.006	0.000	0.000	0.000
20	C	97	ALA	0	-0.016	-0.018	25.458	0.008	0.008	0.000	0.000	0.000
21	C	98	THR	0	-0.044	-0.027	25.550	-0.010	-0.010	0.000	0.000	0.000
22	C	99	VAL	0	0.047	0.043	23.592	0.012	0.012	0.000	0.000	0.000
23	C	100	THR	0	0.011	0.010	26.630	0.000	0.000	0.000	0.000	0.000
24	C	101	ARG	1	0.983	1.002	28.827	0.086	0.086	0.000	0.000	0.000
25	C	102	GLY	0	-0.007	-0.003	31.631	0.002	0.002	0.000	0.000	0.000
26	C	103	PRO	0	-0.019	0.008	34.835	-0.001	-0.001	0.000	0.000	0.000
27	C	104	LEU	0	0.023	0.027	34.955	-0.002	-0.002	0.000	0.000	0.000
28	C	105	THR	0	-0.046	-0.064	37.279	0.003	0.003	0.000	0.000	0.000
29	C	106	PHE	0	-0.018	0.007	38.418	-0.001	-0.001	0.000	0.000	0.000
30	C	107	ALA	0	0.052	0.039	41.881	0.001	0.001	0.000	0.000	0.000
31	C	108	GLN	0	0.014	0.005	44.010	0.000	0.000	0.000	0.000	0.000
32	C	109	SER	0	-0.037	-0.015	46.752	0.000	0.000	0.000	0.000	0.000
33	C	110	PHE	0	0.020	-0.007	48.854	0.001	0.001	0.000	0.000	0.000
34	C	111	PRO	0	0.003	0.017	53.186	0.000	0.000	0.000	0.000	0.000
35	C	112	ALA	0	0.025	-0.003	56.674	0.000	0.000	0.000	0.000	0.000
36	C	113	ASN	0	0.000	0.012	59.589	0.000	0.000	0.000	0.000	0.000
37	C	114	VAL	0	0.008	0.019	63.389	0.000	0.000	0.000	0.000	0.000
38	C	115	SER	0	0.009	0.005	65.877	0.001	0.001	0.000	0.000	0.000
39	C	116	TYR	0	0.024	-0.013	68.631	0.000	0.000	0.000	0.000	0.000
40	C	117	ASN	0	0.008	0.004	70.517	0.000	0.000	0.000	0.000	0.000
41	C	118	GLU	-1	-0.939	-0.976	70.644	-0.010	-0.010	0.000	0.000	0.000
42	C	119	TYR	0	-0.037	-0.023	68.028	0.000	0.000	0.000	0.000	0.000
43	C	120	GLN	0	-0.057	-0.015	73.754	0.000	0.000	0.000	0.000	0.000
44	C	121	TYR	0	0.067	0.024	75.491	0.000	0.000	0.000	0.000	0.000
45	C	122	ALA	0	-0.016	-0.003	78.166	0.000	0.000	0.000	0.000	0.000
46	C	123	ILE	0	0.007	0.004	80.957	0.000	0.000	0.000	0.000	0.000
47	C	124	VAL	0	-0.028	-0.006	84.292	0.000	0.000	0.000	0.000	0.000
48	C	125	GLN	0	0.039	0.005	87.905	0.000	0.000	0.000	0.000	0.000
49	C	126	ALA	0	0.003	0.014	90.675	0.000	0.000	0.000	0.000	0.000
50	C	127	ARG	1	0.900	0.950	90.316	0.007	0.007	0.000	0.000	0.000
51	C	128	ALA	0	0.015	-0.006	95.623	0.000	0.000	0.000	0.000	0.000
52	C	129	ALA	0	-0.002	0.011	98.603	0.000	0.000	0.000	0.000	0.000
53	C	130	GLY	0	0.071	0.025	100.200	0.000	0.000	0.000	0.000	0.000
54	C	131	PHE	0	-0.034	0.003	101.358	0.000	0.000	0.000	0.000	0.000
55	C	132	ILE	0	-0.019	-0.007	96.832	0.000	0.000	0.000	0.000	0.000
56	C	133	ASP	-1	-0.873	-0.920	100.538	-0.005	-0.005	0.000	0.000	0.000
57	C	134	LYS	1	0.889	0.932	98.324	0.006	0.006	0.000	0.000	0.000
58	C	135	VAL	0	0.000	0.011	93.967	0.000	0.000	0.000	0.000	0.000
59	C	136	TYR	0	-0.096	-0.052	93.246	0.000	0.000	0.000	0.000	0.000
60	C	137	PRO	0	-0.013	-0.019	92.183	0.000	0.000	0.000	0.000	0.000
61	C	138	LEU	0	0.022	0.026	87.814	0.000	0.000	0.000	0.000	0.000
62	C	139	THR	0	-0.036	-0.021	85.748	0.000	0.000	0.000	0.000	0.000
63	C	140	VAL	0	0.010	0.012	81.573	0.000	0.000	0.000	0.000	0.000
64	C	141	GLY	0	-0.017	-0.013	80.236	0.000	0.000	0.000	0.000	0.000
65	C	142	ASP	-1	-0.863	-0.920	80.807	-0.008	-0.008	0.000	0.000	0.000
66	C	143	LYS	1	0.885	0.942	78.960	0.010	0.010	0.000	0.000	0.000
67	C	144	VAL	0	-0.022	-0.014	81.961	0.000	0.000	0.000	0.000	0.000
68	C	145	GLN	0	0.008	-0.006	82.688	0.000	0.000	0.000	0.000	0.000
69	C	146	LYS	1	0.955	0.967	84.014	0.010	0.010	0.000	0.000	0.000
70	C	147	GLY	0	-0.042	-0.024	85.712	0.000	0.000	0.000	0.000	0.000
71	C	148	THR	0	-0.005	-0.012	87.822	0.000	0.000	0.000	0.000	0.000
72	C	149	PRO	0	-0.028	-0.011	89.777	0.000	0.000	0.000	0.000	0.000
73	C	150	LEU	0	0.015	0.014	88.358	0.000	0.000	0.000	0.000	0.000
74	C	151	LEU	0	-0.012	-0.023	92.092	0.000	0.000	0.000	0.000	0.000
75	C	152	ASP	-1	-0.842	-0.890	95.558	-0.006	-0.006	0.000	0.000	0.000
76	C	153	LEU	0	0.009	0.005	97.276	0.000	0.000	0.000	0.000	0.000
77	C	154	THR	0	0.013	-0.006	100.532	0.000	0.000	0.000	0.000	0.000
78	C	155	ILE	0	-0.073	-0.037	98.914	0.000	0.000	0.000	0.000	0.000
79	C	156	PRO	0	-0.008	-0.022	103.472	0.000	0.000	0.000	0.000	0.000
80	C	157	ASP	-1	-0.910	-0.948	102.501	-0.005	-0.005	0.000	0.000	0.000
81	C	158	TRP	0	0.043	0.017	98.678	0.000	0.000	0.000	0.000	0.000
82	C	159	VAL	0	-0.007	-0.008	105.600	0.000	0.000	0.000	0.000	0.000
83	C	160	GLU	-1	-0.872	-0.934	109.052	-0.005	-0.005	0.000	0.000	0.000
84	C	161	ALA	0	0.040	0.016	107.244	0.000	0.000	0.000	0.000	0.000
85	C	162	GLN	0	0.005	0.002	106.059	0.000	0.000	0.000	0.000	0.000
86	C	163	SER	0	-0.040	-0.026	109.126	0.000	0.000	0.000	0.000	0.000
87	C	164	GLU	-1	-0.905	-0.949	111.656	-0.005	-0.005	0.000	0.000	0.000
88	C	165	TYR	0	0.000	-0.022	108.604	0.000	0.000	0.000	0.000	0.000
89	C	166	LEU	0	-0.053	-0.032	110.838	0.000	0.000	0.000	0.000	0.000
90	C	167	LEU	0	0.055	0.037	113.589	0.000	0.000	0.000	0.000	0.000
91	C	168	LEU	0	-0.009	0.006	112.889	0.000	0.000	0.000	0.000	0.000
92	C	169	ARG	1	0.849	0.941	111.260	0.006	0.006	0.000	0.000	0.000
93	C	170	GLU	-1	-0.913	-0.936	115.233	-0.005	-0.005	0.000	0.000	0.000
94	C	171	THR	0	-0.086	-0.052	118.877	0.000	0.000	0.000	0.000	0.000
95	C	172	GLY	0	-0.034	-0.020	118.082	0.000	0.000	0.000	0.000	0.000
96	C	173	GLY	0	0.008	0.015	115.665	0.000	0.000	0.000	0.000	0.000
97	C	174	THR	0	-0.065	-0.032	112.358	0.000	0.000	0.000	0.000	0.000
98	C	175	ALA	0	0.053	0.007	109.138	0.000	0.000	0.000	0.000	0.000
99	C	176	THR	0	-0.002	-0.009	108.317	0.000	0.000	0.000	0.000	0.000
100	C	177	GLN	0	0.069	0.029	108.670	0.000	0.000	0.000	0.000	0.000
101	C	178	THR	0	0.007	0.011	108.192	0.000	0.000	0.000	0.000	0.000
102	C	179	GLU	-1	-0.913	-0.968	102.409	-0.007	-0.007	0.000	0.000	0.000
103	C	180	GLY	0	0.019	0.011	104.853	0.000	0.000	0.000	0.000	0.000
104	C	181	ILE	0	-0.019	-0.011	105.762	0.000	0.000	0.000	0.000	0.000
105	C	182	LEU	0	-0.032	-0.028	103.252	0.000	0.000	0.000	0.000	0.000
106	C	183	GLU	-1	-0.791	-0.878	98.684	-0.007	-0.007	0.000	0.000	0.000
107	C	184	ARG	1	0.902	0.944	101.014	0.005	0.005	0.000	0.000	0.000
108	C	185	LEU	0	0.017	-0.003	102.223	0.000	0.000	0.000	0.000	0.000
109	C	186	ARG	1	0.866	0.942	94.117	0.007	0.007	0.000	0.000	0.000
110	C	187	LEU	0	-0.114	-0.039	96.944	0.000	0.000	0.000	0.000	0.000
111	C	188	ALA	0	0.033	0.019	97.999	0.000	0.000	0.000	0.000	0.000
112	C	189	GLY	0	-0.042	-0.023	96.176	0.000	0.000	0.000	0.000	0.000
113	C	190	MET	0	-0.021	0.005	96.472	0.000	0.000	0.000	0.000	0.000
114	C	191	PRO	0	0.015	0.001	95.044	0.000	0.000	0.000	0.000	0.000
115	C	192	GLU	-1	-0.852	-0.935	93.896	-0.008	-0.008	0.000	0.000	0.000
116	C	193	ALA	0	-0.068	-0.042	95.395	0.000	0.000	0.000	0.000	0.000
117	C	194	ASP	-1	-0.876	-0.951	97.317	-0.007	-0.007	0.000	0.000	0.000
118	C	195	ILE	0	0.027	0.015	99.501	0.000	0.000	0.000	0.000	0.000
119	C	196	ARG	1	0.957	0.967	94.590	0.008	0.008	0.000	0.000	0.000
120	C	197	ARG	1	0.938	0.975	98.543	0.007	0.007	0.000	0.000	0.000
121	C	198	LEU	0	0.012	0.025	103.615	0.000	0.000	0.000	0.000	0.000
122	C	199	ILE	0	0.000	0.003	103.101	0.000	0.000	0.000	0.000	0.000
123	C	200	ALA	0	-0.045	-0.005	104.884	0.000	0.000	0.000	0.000	0.000
124	C	201	THR	0	-0.069	-0.042	106.675	0.000	0.000	0.000	0.000	0.000
125	C	202	GLN	0	-0.005	-0.005	109.264	0.000	0.000	0.000	0.000	0.000
126	C	203	LYS	1	0.957	0.979	109.772	0.005	0.005	0.000	0.000	0.000
127	C	204	ILE	0	0.006	0.002	108.940	0.000	0.000	0.000	0.000	0.000
128	C	205	GLN	0	-0.060	-0.029	104.396	0.000	0.000	0.000	0.000	0.000
129	C	206	THR	0	0.026	0.022	106.232	0.000	0.000	0.000	0.000	0.000
130	C	207	ARG	1	1.000	0.997	102.508	0.006	0.006	0.000	0.000	0.000
131	C	208	PHE	0	-0.031	-0.012	99.095	0.000	0.000	0.000	0.000	0.000
132	C	209	THR	0	-0.039	-0.049	95.420	0.000	0.000	0.000	0.000	0.000
133	C	210	LEU	0	-0.028	0.001	92.561	0.000	0.000	0.000	0.000	0.000
134	C	211	LYS	1	0.939	0.961	91.055	0.008	0.008	0.000	0.000	0.000
135	C	212	ALA	0	0.018	0.016	85.706	0.000	0.000	0.000	0.000	0.000
136	C	213	PRO	0	-0.006	0.003	84.576	0.000	0.000	0.000	0.000	0.000
137	C	214	ILE	0	-0.046	-0.037	79.333	0.000	0.000	0.000	0.000	0.000
138	C	215	ASP	-1	-0.791	-0.875	79.807	-0.010	-0.010	0.000	0.000	0.000
139	C	216	GLY	0	-0.023	-0.024	78.476	0.000	0.000	0.000	0.000	0.000
140	C	217	VAL	0	-0.028	-0.013	76.922	0.000	0.000	0.000	0.000	0.000
141	C	218	ILE	0	0.001	0.010	79.750	0.000	0.000	0.000	0.000	0.000
142	C	219	THR	0	-0.017	-0.022	77.310	0.000	0.000	0.000	0.000	0.000
143	C	220	ALA	0	-0.019	-0.017	80.660	0.000	0.000	0.000	0.000	0.000
144	C	221	PHE	0	0.014	-0.008	83.910	0.000	0.000	0.000	0.000	0.000
145	C	222	ASP	-1	-0.870	-0.924	87.421	-0.006	-0.006	0.000	0.000	0.000
146	C	223	LEU	0	-0.034	-0.008	89.769	0.000	0.000	0.000	0.000	0.000
147	C	224	ARG	1	0.905	0.933	89.250	0.006	0.006	0.000	0.000	0.000
148	C	225	ALA	0	-0.001	-0.014	95.286	0.000	0.000	0.000	0.000	0.000
149	C	226	GLY	0	0.020	0.015	98.849	0.000	0.000	0.000	0.000	0.000
150	C	227	MET	0	-0.017	0.031	95.059	0.000	0.000	0.000	0.000	0.000
151	C	228	ASN	0	0.035	0.006	99.864	0.000	0.000	0.000	0.000	0.000
152	C	229	ILE	0	-0.006	-0.011	94.432	0.000	0.000	0.000	0.000	0.000
153	C	230	ALA	0	0.004	-0.002	95.414	0.000	0.000	0.000	0.000	0.000
154	C	231	LYS	1	0.893	0.939	94.200	0.006	0.006	0.000	0.000	0.000
155	C	232	ASP	-1	-0.902	-0.940	90.494	-0.006	-0.006	0.000	0.000	0.000
156	C	233	ASN	0	0.007	0.010	89.830	0.000	0.000	0.000	0.000	0.000
157	C	234	VAL	0	0.045	0.019	85.473	0.000	0.000	0.000	0.000	0.000
158	C	235	VAL	0	-0.034	-0.010	88.651	0.000	0.000	0.000	0.000	0.000
159	C	236	ALA	0	0.007	-0.020	86.330	0.000	0.000	0.000	0.000	0.000
160	C	237	LYS	1	0.881	0.974	78.539	0.008	0.008	0.000	0.000	0.000
161	C	238	ILE	0	-0.008	-0.009	80.858	0.000	0.000	0.000	0.000	0.000
162	C	239	GLN	0	0.036	0.022	75.085	0.000	0.000	0.000	0.000	0.000
163	C	240	GLY	0	0.068	0.050	76.157	0.000	0.000	0.000	0.000	0.000
164	C	241	MET	0	-0.018	-0.029	72.257	0.000	0.000	0.000	0.000	0.000
165	C	242	ASP	-1	-0.849	-0.908	71.615	-0.014	-0.014	0.000	0.000	0.000
166	C	243	PRO	0	0.003	-0.004	69.193	0.000	0.000	0.000	0.000	0.000
167	C	244	VAL	0	-0.016	0.010	66.487	0.000	0.000	0.000	0.000	0.000
168	C	245	TRP	0	-0.004	0.003	65.938	-0.001	-0.001	0.000	0.000	0.000
169	C	246	VAL	0	0.008	-0.008	60.772	0.000	0.000	0.000	0.000	0.000
170	C	247	THR	0	-0.018	-0.002	61.318	-0.001	-0.001	0.000	0.000	0.000
171	C	248	ALA	0	-0.004	-0.008	56.310	0.000	0.000	0.000	0.000	0.000
172	C	249	ALA	0	0.042	0.031	57.026	0.000	0.000	0.000	0.000	0.000
173	C	250	ILE	0	-0.011	-0.008	50.978	0.000	0.000	0.000	0.000	0.000
174	C	251	PRO	0	0.015	0.005	50.374	0.001	0.001	0.000	0.000	0.000
175	C	252	GLU	-1	-0.877	-0.943	51.173	-0.012	-0.012	0.000	0.000	0.000
176	C	253	SER	0	-0.014	-0.003	47.002	-0.001	-0.001	0.000	0.000	0.000
177	C	254	ILE	0	-0.049	-0.029	46.017	-0.001	-0.001	0.000	0.000	0.000
178	C	255	ALA	0	0.050	0.022	47.692	-0.001	-0.001	0.000	0.000	0.000
179	C	256	TRP	0	-0.019	-0.012	41.425	-0.001	-0.001	0.000	0.000	0.000
180	C	257	LEU	0	-0.038	0.000	43.876	-0.002	-0.002	0.000	0.000	0.000
181	C	258	VAL	0	-0.014	0.018	46.417	-0.001	-0.001	0.000	0.000	0.000
182	C	259	LYS	1	0.946	0.960	44.202	0.032	0.032	0.000	0.000	0.000
183	C	260	ASP	-1	-0.844	-0.936	49.433	-0.023	-0.023	0.000	0.000	0.000
184	C	261	ALA	0	-0.072	-0.039	47.759	0.000	0.000	0.000	0.000	0.000
185	C	262	SER	0	-0.045	-0.015	48.244	-0.001	-0.001	0.000	0.000	0.000
186	C	263	GLN	0	-0.024	-0.006	48.788	0.002	0.002	0.000	0.000	0.000
187	C	264	PHE	0	0.040	0.013	50.306	0.000	0.000	0.000	0.000	0.000
188	C	265	THR	0	-0.021	-0.016	52.274	-0.001	-0.001	0.000	0.000	0.000
189	C	266	LEU	0	0.016	0.008	54.361	0.000	0.000	0.000	0.000	0.000
190	C	267	THR	0	-0.023	0.003	55.453	0.000	0.000	0.000	0.000	0.000
191	C	268	VAL	0	0.072	0.015	58.468	0.001	0.001	0.000	0.000	0.000
192	C	269	PRO	0	-0.006	0.006	59.488	0.000	0.000	0.000	0.000	0.000
193	C	270	ALA	0	0.006	0.001	61.374	0.000	0.000	0.000	0.000	0.000
194	C	271	ARG	1	0.831	0.917	63.674	0.014	0.014	0.000	0.000	0.000
195	C	272	PRO	0	0.057	0.024	60.471	-0.001	-0.001	0.000	0.000	0.000
196	C	273	ASP	-1	-0.895	-0.937	61.031	-0.016	-0.016	0.000	0.000	0.000
197	C	274	LYS	1	0.863	0.937	62.750	0.016	0.016	0.000	0.000	0.000
198	C	275	THR	0	0.023	0.018	58.617	0.000	0.000	0.000	0.000	0.000
199	C	276	LEU	0	-0.026	-0.020	60.351	0.000	0.000	0.000	0.000	0.000
200	C	277	THR	0	0.019	0.014	59.972	-0.001	-0.001	0.000	0.000	0.000
201	C	278	ILE	0	-0.008	-0.009	56.979	0.001	0.001	0.000	0.000	0.000
202	C	279	ARG	1	0.878	0.935	60.851	0.016	0.016	0.000	0.000	0.000
203	C	280	LYS	1	0.905	0.945	60.635	0.015	0.015	0.000	0.000	0.000
204	C	281	TRP	0	0.014	0.020	53.429	0.001	0.001	0.000	0.000	0.000
205	C	282	THR	0	-0.045	-0.028	59.284	0.000	0.000	0.000	0.000	0.000
206	C	283	LEU	0	0.057	0.025	53.995	0.000	0.000	0.000	0.000	0.000
207	C	284	LEU	0	-0.069	-0.028	57.958	0.000	0.000	0.000	0.000	0.000
208	C	285	PRO	0	0.008	0.001	59.298	0.000	0.000	0.000	0.000	0.000
209	C	286	GLY	0	0.002	0.011	59.910	0.000	0.000	0.000	0.000	0.000
210	C	287	VAL	0	-0.018	-0.009	56.695	0.000	0.000	0.000	0.000	0.000
211	C	288	ASP	-1	-0.849	-0.926	59.602	-0.009	-0.009	0.000	0.000	0.000
212	C	289	ALA	0	-0.001	-0.017	60.439	0.000	0.000	0.000	0.000	0.000
213	C	290	ALA	0	-0.037	-0.014	61.472	0.000	0.000	0.000	0.000	0.000
214	C	291	THR	0	-0.033	-0.006	59.201	0.000	0.000	0.000	0.000	0.000
215	C	292	ARG	1	0.916	0.970	55.627	0.008	0.008	0.000	0.000	0.000
216	C	293	THR	0	-0.029	-0.017	55.399	-0.001	-0.001	0.000	0.000	0.000
217	C	294	LEU	0	0.016	-0.005	52.924	0.000	0.000	0.000	0.000	0.000
218	C	295	GLN	0	0.060	0.031	56.702	-0.001	-0.001	0.000	0.000	0.000
219	C	296	LEU	0	0.009	0.002	54.319	0.000	0.000	0.000	0.000	0.000
220	C	297	ARG	1	0.938	0.985	58.343	0.013	0.013	0.000	0.000	0.000
221	C	298	LEU	0	0.001	-0.012	57.238	-0.001	-0.001	0.000	0.000	0.000
222	C	299	GLU	-1	-0.916	-0.959	61.537	-0.014	-0.014	0.000	0.000	0.000
223	C	300	VAL	0	-0.024	-0.024	62.230	-0.001	-0.001	0.000	0.000	0.000
224	C	301	ASP	-1	-0.849	-0.907	64.774	-0.016	-0.016	0.000	0.000	0.000
225	C	302	ASN	0	0.002	-0.012	66.902	-0.001	-0.001	0.000	0.000	0.000
226	C	303	ALA	0	0.064	0.045	69.572	0.001	0.001	0.000	0.000	0.000
227	C	304	ASP	-1	-0.936	-0.973	69.695	-0.014	-0.014	0.000	0.000	0.000
228	C	305	GLU	-1	-0.956	-0.983	72.139	-0.011	-0.011	0.000	0.000	0.000
229	C	306	ALA	0	-0.065	-0.019	68.369	0.000	0.000	0.000	0.000	0.000
230	C	307	LEU	0	-0.055	-0.039	64.184	0.000	0.000	0.000	0.000	0.000
231	C	308	LYS	1	0.954	0.953	68.452	0.012	0.012	0.000	0.000	0.000
232	C	309	PRO	0	0.028	-0.012	69.068	0.000	0.000	0.000	0.000	0.000
233	C	310	GLY	0	-0.019	-0.008	68.532	0.000	0.000	0.000	0.000	0.000
234	C	311	MET	0	-0.063	0.000	65.636	0.000	0.000	0.000	0.000	0.000
235	C	312	ASN	0	0.024	0.017	61.202	0.000	0.000	0.000	0.000	0.000
236	C	313	ALA	0	0.006	-0.015	60.312	0.000	0.000	0.000	0.000	0.000
237	C	314	TRP	0	-0.023	-0.002	54.786	0.000	0.000	0.000	0.000	0.000
238	C	315	LEU	0	0.003	-0.003	53.643	-0.001	-0.001	0.000	0.000	0.000
239	C	316	GLN	0	0.004	0.009	47.554	-0.001	-0.001	0.000	0.000	0.000
240	C	317	LEU	0	-0.037	-0.009	46.793	0.000	0.000	0.000	0.000	0.000
241	C	318	ASN	0	0.046	0.020	45.872	0.000	0.000	0.000	0.000	0.000
242	C	319	THR	0	-0.003	-0.022	44.287	0.001	0.001	0.000	0.000	0.000
243	C	320	ALA	0	-0.023	0.007	41.786	-0.002	-0.002	0.000	0.000	0.000
244	C	321	SER	0	-0.041	-0.021	37.280	0.002	0.002	0.000	0.000	0.000
245	C	322	GLU	-1	-0.893	-0.952	37.293	-0.042	-0.042	0.000	0.000	0.000
246	C	323	PRO	0	-0.031	-0.023	35.121	-0.002	-0.002	0.000	0.000	0.000
247	C	324	MET	0	-0.063	-0.032	31.576	0.000	0.000	0.000	0.000	0.000
248	C	325	LEU	0	-0.001	0.009	25.396	-0.001	-0.001	0.000	0.000	0.000
249	C	326	LEU	0	-0.011	-0.004	29.207	0.006	0.006	0.000	0.000	0.000
250	C	327	ILE	0	0.008	0.006	25.305	-0.009	-0.009	0.000	0.000	0.000
251	C	328	PRO	0	0.016	-0.005	27.579	0.007	0.007	0.000	0.000	0.000
252	C	329	SER	0	0.082	0.018	28.685	-0.002	-0.002	0.000	0.000	0.000
253	C	330	GLN	0	-0.051	-0.021	28.959	0.003	0.003	0.000	0.000	0.000
254	C	331	ALA	0	-0.017	-0.006	24.798	-0.001	-0.001	0.000	0.000	0.000
255	C	332	LEU	0	-0.055	-0.015	23.876	-0.010	-0.010	0.000	0.000	0.000
256	C	333	ILE	0	-0.028	-0.001	20.819	0.008	0.008	0.000	0.000	0.000
257	C	334	ASP	-1	-0.849	-0.943	23.935	-0.031	-0.031	0.000	0.000	0.000
258	C	335	THR	0	-0.061	-0.030	22.702	0.007	0.007	0.000	0.000	0.000
259	C	336	GLY	0	0.002	0.006	25.642	0.008	0.008	0.000	0.000	0.000
260	C	337	SER	0	-0.044	-0.019	24.387	0.000	0.000	0.000	0.000	0.000
261	C	338	GLU	-1	-0.792	-0.911	18.925	-0.033	-0.033	0.000	0.000	0.000
262	C	339	GLN	0	-0.038	-0.009	22.934	0.003	0.003	0.000	0.000	0.000
263	C	340	ARG	1	0.811	0.901	17.618	0.039	0.039	0.000	0.000	0.000
264	C	341	VAL	0	0.032	0.029	19.530	0.009	0.009	0.000	0.000	0.000
265	C	342	ILE	0	-0.026	-0.017	16.285	-0.018	-0.018	0.000	0.000	0.000
266	C	343	THR	0	0.024	0.004	15.858	0.026	0.026	0.000	0.000	0.000
267	C	344	VAL	0	-0.093	-0.040	16.278	-0.022	-0.022	0.000	0.000	0.000
268	C	345	ASP	-1	-0.865	-0.921	12.071	-0.606	-0.606	0.000	0.000	0.000
269	C	346	ALA	0	-0.021	-0.019	15.457	0.048	0.048	0.000	0.000	0.000
270	C	347	ASP	-1	-0.939	-0.968	12.397	-0.560	-0.560	0.000	0.000	0.000
271	C	348	GLY	0	-0.043	-0.025	15.430	0.034	0.034	0.000	0.000	0.000
272	C	349	ARG	1	0.832	0.924	7.099	1.004	1.004	0.000	0.000	0.000
273	C	350	PHE	0	0.065	0.020	13.406	0.012	0.012	0.000	0.000	0.000
274	C	351	VAL	0	0.018	-0.006	11.119	-0.015	-0.015	0.000	0.000	0.000
275	C	352	PRO	0	-0.016	-0.001	11.731	0.035	0.035	0.000	0.000	0.000
276	C	353	LYS	1	0.952	0.962	13.660	0.293	0.293	0.000	0.000	0.000
277	C	354	ARG	1	0.934	0.977	15.280	0.086	0.086	0.000	0.000	0.000
278	C	355	VAL	0	-0.029	-0.006	18.676	-0.011	-0.011	0.000	0.000	0.000
279	C	356	ALA	0	0.025	0.024	22.205	0.012	0.012	0.000	0.000	0.000
280	C	357	VAL	0	0.036	0.010	25.573	-0.004	-0.004	0.000	0.000	0.000
281	C	358	PHE	0	-0.082	-0.045	28.521	0.005	0.005	0.000	0.000	0.000
282	C	359	GLN	0	-0.015	-0.015	31.833	0.006	0.006	0.000	0.000	0.000
283	C	360	ALA	0	0.025	0.007	32.938	-0.005	-0.005	0.000	0.000	0.000
284	C	361	SER	0	0.033	0.014	34.879	0.004	0.004	0.000	0.000	0.000
285	C	362	GLN	0	0.036	0.012	37.389	-0.001	-0.001	0.000	0.000	0.000
286	C	363	GLY	0	0.024	0.027	35.264	-0.001	-0.001	0.000	0.000	0.000
287	C	364	VAL	0	-0.029	-0.005	32.785	-0.005	-0.005	0.000	0.000	0.000
288	C	365	THR	0	-0.034	-0.028	29.294	0.005	0.005	0.000	0.000	0.000
289	C	366	ALA	0	0.062	0.025	30.419	-0.006	-0.006	0.000	0.000	0.000
290	C	367	LEU	0	-0.007	0.001	25.254	0.004	0.004	0.000	0.000	0.000
291	C	368	ARG	1	0.943	0.966	28.196	0.044	0.044	0.000	0.000	0.000
292	C	369	SER	0	-0.040	-0.037	24.337	-0.001	-0.001	0.000	0.000	0.000
293	C	370	GLY	0	0.048	0.011	21.039	0.005	0.005	0.000	0.000	0.000
294	C	371	LEU	0	-0.024	-0.002	19.711	-0.018	-0.018	0.000	0.000	0.000
295	C	372	ALA	0	0.022	0.016	21.820	0.012	0.012	0.000	0.000	0.000
296	C	373	GLU	-1	-0.870	-0.952	23.400	-0.111	-0.111	0.000	0.000	0.000
297	C	374	GLY	0	-0.049	-0.018	25.054	-0.008	-0.008	0.000	0.000	0.000
298	C	375	GLU	-1	-0.858	-0.923	18.016	-0.256	-0.256	0.000	0.000	0.000
299	C	376	LYS	1	0.915	0.937	20.913	0.170	0.170	0.000	0.000	0.000
300	C	377	VAL	0	0.058	0.037	20.520	-0.019	-0.019	0.000	0.000	0.000
301	C	378	VAL	0	0.008	0.013	20.249	0.012	0.012	0.000	0.000	0.000
302	C	379	SER	0	-0.034	-0.028	23.108	0.008	0.008	0.000	0.000	0.000
303	C	380	SER	0	-0.014	-0.010	26.049	0.013	0.013	0.000	0.000	0.000
304	C	381	GLY	0	0.060	0.020	24.954	-0.008	-0.008	0.000	0.000	0.000
305	C	382	LEU	0	0.028	0.006	21.404	-0.004	-0.004	0.000	0.000	0.000
306	C	383	PHE	0	0.058	0.025	21.937	-0.003	-0.003	0.000	0.000	0.000
307	C	384	LEU	0	0.039	0.013	21.858	0.002	0.002	0.000	0.000	0.000
308	C	385	ILE	0	0.023	0.018	17.573	0.004	0.004	0.000	0.000	0.000
309	C	386	ASP	-1	-0.819	-0.916	17.343	-0.070	-0.070	0.000	0.000	0.000
310	C	387	SER	0	-0.026	-0.019	17.506	0.013	0.013	0.000	0.000	0.000
311	C	388	GLU	-1	-0.884	-0.933	14.730	-0.004	-0.004	0.000	0.000	0.000
312	C	389	ALA	0	-0.026	-0.013	13.174	0.013	0.013	0.000	0.000	0.000
313	C	390	ASN	0	-0.080	-0.048	13.142	0.039	0.039	0.000	0.000	0.000
314	C	391	ILE	0	0.048	0.029	14.728	0.035	0.035	0.000	0.000	0.000
315	C	392	SER	0	-0.074	-0.037	10.452	0.028	0.028	0.000	0.000	0.000
316	C	393	GLY	0	0.037	0.008	9.602	0.074	0.074	0.000	0.000	0.000
317	C	394	ALA	0	-0.040	-0.017	9.009	0.017	0.017	0.000	0.000	0.000
318	C	395	LEU	0	-0.010	-0.016	10.081	-0.037	-0.037	0.000	0.000	0.000
319	C	396	GLU	-1	-0.859	-0.935	11.369	0.114	0.114	0.000	0.000	0.000
320	C	397	ARG	1	0.855	0.949	4.187	-0.168	-0.093	0.000	-0.011	-0.063
321	C	398	MET	0	-0.006	0.010	8.744	-0.057	-0.057	0.000	0.000	0.000
322	C	399	ARG	1	0.817	0.907	11.123	-0.037	-0.037	0.000	0.000	0.000
323	C	400	SER	0	-0.058	-0.020	9.424	0.034	0.034	0.000	0.000	0.000
324	C	401	GLU	-1	-0.933	-0.963	6.960	-0.575	-0.575	0.000	0.000	0.000
325	C	402	SER	0	-0.026	-0.004	10.633	-0.010	-0.010	0.000	0.000	0.000
326	C	403	NME	0	-0.022	-0.010	14.393	0.026	0.026	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:78:ACE )