FMO DATABASE

FMODB ID: 7JVNK

Calculation Name: 6W9C-C-Xray98

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6W9C

Chain ID: C

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

Reference: K. Kato, Y. Handa, Y. Kawashima, K. Fukuzawa et. Al., FMO Calculation for SARS Cov-2 related proteins. To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	312
LigandCharge	MES=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4475890.768326
FMO2-HF: Nuclear repulsion	4349672.676578
FMO2-HF: Total energy	-126218.091748
FMO2-MP2: Total energy	-126577.787976

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:4:THR )

Summations of interaction energy for fragment #1(C:4:THR )

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.
-8.433	-6.424	15.612	-7.508	-10.114	-0.034

Interaction energy analysis for fragmet #1(C:4:THR )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : ******

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].	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	6	LYS	1	0.948	3.892	-0.102	1.299	-0.011	-0.693	-0.697	0.003
4	C	7	VAL	0	-0.039	6.800	0.521	0.521	0.000	0.000	0.000	0.000
5	C	8	PHE	0	0.011	9.423	-0.017	-0.017	0.000	0.000	0.000	0.000
6	C	9	THR	0	0.020	11.065	0.025	0.025	0.000	0.000	0.000	0.000
7	C	10	THR	0	-0.003	13.746	0.020	0.020	0.000	0.000	0.000	0.000
8	C	11	VAL	0	0.031	17.556	0.006	0.006	0.000	0.000	0.000	0.000
9	C	12	ASP	-1	-0.722	20.781	-0.171	-0.171	0.000	0.000	0.000	0.000
10	C	13	ASN	0	-0.087	20.365	-0.013	-0.013	0.000	0.000	0.000	0.000
11	C	14	ILE	0	-0.059	21.423	0.003	0.003	0.000	0.000	0.000	0.000
12	C	15	ASN	0	-0.042	20.471	-0.009	-0.009	0.000	0.000	0.000	0.000
13	C	16	LEU	0	-0.054	16.499	-0.014	-0.014	0.000	0.000	0.000	0.000
14	C	17	HIS	0	-0.022	14.056	-0.031	-0.031	0.000	0.000	0.000	0.000
15	C	18	THR	0	-0.063	10.969	-0.080	-0.080	0.000	0.000	0.000	0.000
16	C	19	GLN	0	0.015	7.731	0.123	0.123	0.000	0.000	0.000	0.000
17	C	20	VAL	0	-0.028	2.185	-0.863	-0.845	3.597	-1.348	-2.267	0.003
18	C	21	VAL	0	0.001	3.404	-0.667	0.530	0.102	-0.426	-0.874	-0.003
19	C	22	ASP	-1	-0.823	2.126	-5.017	-4.541	11.486	-6.866	-5.096	-0.038
20	C	23	MET	0	-0.024	2.845	1.122	0.040	0.439	1.830	-1.188	0.001
21	C	24	SER	0	-0.002	5.016	-0.546	-0.547	-0.001	-0.005	0.008	0.000
22	C	25	MET	0	-0.020	6.597	-0.147	-0.147	0.000	0.000	0.000	0.000
23	C	26	THR	0	-0.049	7.647	0.016	0.016	0.000	0.000	0.000	0.000
24	C	27	TYR	0	0.091	8.600	0.019	0.019	0.000	0.000	0.000	0.000
25	C	28	GLY	0	0.019	10.217	-0.020	-0.020	0.000	0.000	0.000	0.000
26	C	29	GLN	0	-0.079	10.459	0.001	0.001	0.000	0.000	0.000	0.000
27	C	30	GLN	0	-0.024	5.751	-0.241	-0.241	0.000	0.000	0.000	0.000
28	C	31	PHE	0	0.045	8.392	-0.021	-0.021	0.000	0.000	0.000	0.000
29	C	32	GLY	0	0.000	12.722	0.024	0.024	0.000	0.000	0.000	0.000
30	C	33	PRO	0	-0.038	15.530	-0.016	-0.016	0.000	0.000	0.000	0.000
31	C	34	THR	0	0.016	12.452	-0.039	-0.039	0.000	0.000	0.000	0.000
32	C	35	TYR	0	-0.035	15.752	0.035	0.035	0.000	0.000	0.000	0.000
33	C	36	LEU	0	0.027	14.315	-0.036	-0.036	0.000	0.000	0.000	0.000
34	C	37	ASP	-1	-0.877	17.329	-0.190	-0.190	0.000	0.000	0.000	0.000
35	C	38	GLY	0	0.014	20.851	0.023	0.023	0.000	0.000	0.000	0.000
36	C	39	ALA	0	-0.040	19.197	0.012	0.012	0.000	0.000	0.000	0.000
37	C	40	ASP	-1	-0.838	18.787	-0.114	-0.114	0.000	0.000	0.000	0.000
38	C	41	VAL	0	-0.037	13.904	0.025	0.025	0.000	0.000	0.000	0.000
39	C	42	THR	0	0.021	13.796	-0.023	-0.023	0.000	0.000	0.000	0.000
40	C	43	LYS	1	0.963	14.046	0.017	0.017	0.000	0.000	0.000	0.000
41	C	44	ILE	0	-0.002	12.763	0.039	0.039	0.000	0.000	0.000	0.000
42	C	45	LYS	1	0.895	8.968	-0.404	-0.404	0.000	0.000	0.000	0.000
43	C	46	PRO	0	0.013	5.660	0.026	0.026	0.000	0.000	0.000	0.000
44	C	47	HIS	0	0.035	7.363	0.223	0.223	0.000	0.000	0.000	0.000
45	C	48	ASN	0	0.098	8.149	-0.055	-0.055	0.000	0.000	0.000	0.000
46	C	49	SER	0	-0.026	9.558	-0.151	-0.151	0.000	0.000	0.000	0.000
47	C	50	HIS	0	-0.080	9.795	0.052	0.052	0.000	0.000	0.000	0.000
48	C	51	GLU	-1	-0.814	7.396	-2.280	-2.280	0.000	0.000	0.000	0.000
49	C	52	GLY	0	-0.022	10.448	0.165	0.165	0.000	0.000	0.000	0.000
50	C	53	LYS	1	0.893	12.175	0.472	0.472	0.000	0.000	0.000	0.000
51	C	54	THR	0	-0.001	13.160	-0.109	-0.109	0.000	0.000	0.000	0.000
52	C	55	PHE	0	-0.039	11.648	0.048	0.048	0.000	0.000	0.000	0.000
53	C	56	TYR	0	0.021	15.290	-0.010	-0.010	0.000	0.000	0.000	0.000
54	C	57	VAL	0	0.013	13.841	-0.013	-0.013	0.000	0.000	0.000	0.000
55	C	58	LEU	0	0.009	17.214	0.020	0.020	0.000	0.000	0.000	0.000
56	C	59	PRO	0	0.023	18.768	-0.010	-0.010	0.000	0.000	0.000	0.000
57	C	60	ASN	0	-0.109	16.227	0.010	0.010	0.000	0.000	0.000	0.000
58	C	61	ASP	-1	-0.766	17.863	-0.135	-0.135	0.000	0.000	0.000	0.000
59	C	62	ASP	-1	-0.868	20.019	-0.072	-0.072	0.000	0.000	0.000	0.000
60	C	63	THR	0	-0.001	19.314	0.006	0.006	0.000	0.000	0.000	0.000
61	C	64	LEU	0	0.012	16.554	0.001	0.001	0.000	0.000	0.000	0.000
62	C	65	ARG	1	0.843	21.270	0.086	0.086	0.000	0.000	0.000	0.000
63	C	66	VAL	0	-0.035	24.489	0.007	0.007	0.000	0.000	0.000	0.000
64	C	67	GLU	-1	-0.755	20.730	-0.187	-0.187	0.000	0.000	0.000	0.000
65	C	68	ALA	0	-0.001	23.685	0.003	0.003	0.000	0.000	0.000	0.000
66	C	69	PHE	0	-0.047	25.318	0.005	0.005	0.000	0.000	0.000	0.000
67	C	70	GLU	-1	-0.891	27.811	-0.090	-0.090	0.000	0.000	0.000	0.000
68	C	71	TYR	0	-0.084	26.635	0.002	0.002	0.000	0.000	0.000	0.000
69	C	72	TYR	0	-0.075	23.985	0.008	0.008	0.000	0.000	0.000	0.000
70	C	73	HIS	0	-0.006	29.982	0.010	0.010	0.000	0.000	0.000	0.000
71	C	74	THR	0	-0.030	30.204	0.008	0.008	0.000	0.000	0.000	0.000
72	C	75	THR	0	0.045	29.666	-0.005	-0.005	0.000	0.000	0.000	0.000
73	C	76	ASP	-1	-0.825	29.677	-0.059	-0.059	0.000	0.000	0.000	0.000
74	C	77	PRO	0	0.013	26.535	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	78	SER	0	-0.063	26.230	-0.003	-0.003	0.000	0.000	0.000	0.000
76	C	79	PHE	0	-0.001	27.537	-0.002	-0.002	0.000	0.000	0.000	0.000
77	C	80	LEU	0	0.053	21.692	0.001	0.001	0.000	0.000	0.000	0.000
78	C	81	GLY	0	0.047	24.379	-0.002	-0.002	0.000	0.000	0.000	0.000
79	C	82	ARG	1	0.853	25.324	0.059	0.059	0.000	0.000	0.000	0.000
80	C	83	TYR	0	0.045	25.127	0.006	0.006	0.000	0.000	0.000	0.000
81	C	84	MET	0	-0.016	21.794	-0.006	-0.006	0.000	0.000	0.000	0.000
82	C	85	SER	0	-0.047	24.647	0.005	0.005	0.000	0.000	0.000	0.000
83	C	86	ALA	0	-0.013	26.912	0.003	0.003	0.000	0.000	0.000	0.000
84	C	87	LEU	0	0.013	24.183	0.004	0.004	0.000	0.000	0.000	0.000
85	C	88	ASN	0	-0.042	23.880	-0.002	-0.002	0.000	0.000	0.000	0.000
86	C	89	HIS	0	-0.029	26.001	0.003	0.003	0.000	0.000	0.000	0.000
87	C	90	THR	0	0.033	29.720	0.000	0.000	0.000	0.000	0.000	0.000
88	C	91	LYS	1	0.866	23.319	0.110	0.110	0.000	0.000	0.000	0.000
89	C	92	LYS	1	0.876	26.976	0.061	0.061	0.000	0.000	0.000	0.000
90	C	93	TRP	0	-0.076	30.565	0.004	0.004	0.000	0.000	0.000	0.000
91	C	94	LYS	1	0.925	33.461	0.051	0.051	0.000	0.000	0.000	0.000
92	C	95	TYR	0	0.047	32.765	0.003	0.003	0.000	0.000	0.000	0.000
93	C	96	PRO	0	-0.028	37.522	-0.002	-0.002	0.000	0.000	0.000	0.000
94	C	97	GLN	0	0.105	40.461	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	98	VAL	0	-0.013	42.820	0.002	0.002	0.000	0.000	0.000	0.000
96	C	99	ASN	0	0.017	46.316	0.000	0.000	0.000	0.000	0.000	0.000
97	C	100	GLY	0	0.002	46.478	0.001	0.001	0.000	0.000	0.000	0.000
98	C	101	LEU	0	-0.031	44.467	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	102	THR	0	0.009	37.902	0.001	0.001	0.000	0.000	0.000	0.000
100	C	103	SER	0	-0.011	41.313	0.001	0.001	0.000	0.000	0.000	0.000
101	C	104	ILE	0	-0.019	37.378	-0.004	-0.004	0.000	0.000	0.000	0.000
102	C	105	LYS	1	0.920	39.580	0.040	0.040	0.000	0.000	0.000	0.000
103	C	106	TRP	0	0.026	39.967	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	107	ALA	0	-0.022	37.400	0.001	0.001	0.000	0.000	0.000	0.000
105	C	108	ASP	-1	-0.850	35.008	-0.044	-0.044	0.000	0.000	0.000	0.000
106	C	109	ASN	0	-0.031	38.583	-0.001	-0.001	0.000	0.000	0.000	0.000
107	C	110	ASN	0	0.042	37.773	0.003	0.003	0.000	0.000	0.000	0.000
108	C	111	CYS	0	-0.024	40.487	-0.002	-0.002	0.000	0.000	0.000	0.000
109	C	112	TYR	0	0.067	39.297	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	113	LEU	0	0.022	36.593	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	114	ALA	0	0.021	40.957	-0.002	-0.002	0.000	0.000	0.000	0.000
112	C	115	THR	0	-0.004	42.207	0.000	0.000	0.000	0.000	0.000	0.000
113	C	116	ALA	0	0.030	42.048	0.000	0.000	0.000	0.000	0.000	0.000
114	C	117	LEU	0	0.027	38.381	-0.001	-0.001	0.000	0.000	0.000	0.000
115	C	118	LEU	0	-0.012	41.801	-0.001	-0.001	0.000	0.000	0.000	0.000
116	C	119	THR	0	-0.043	44.993	0.001	0.001	0.000	0.000	0.000	0.000
117	C	120	LEU	0	-0.009	40.619	0.000	0.000	0.000	0.000	0.000	0.000
118	C	121	GLN	0	-0.029	42.157	-0.002	-0.002	0.000	0.000	0.000	0.000
119	C	122	GLN	0	-0.104	44.246	0.001	0.001	0.000	0.000	0.000	0.000
120	C	123	ILE	0	-0.050	45.900	0.003	0.003	0.000	0.000	0.000	0.000
121	C	124	GLU	-1	-0.964	46.242	-0.048	-0.048	0.000	0.000	0.000	0.000
122	C	125	LEU	0	-0.014	42.295	0.002	0.002	0.000	0.000	0.000	0.000
123	C	126	LYS	1	0.972	39.947	0.059	0.059	0.000	0.000	0.000	0.000
124	C	127	PHE	0	-0.041	37.251	0.003	0.003	0.000	0.000	0.000	0.000
125	C	128	ASN	0	0.003	38.038	-0.003	-0.003	0.000	0.000	0.000	0.000
126	C	129	PRO	0	0.042	33.171	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	130	PRO	0	0.009	30.456	0.000	0.000	0.000	0.000	0.000	0.000
128	C	131	ALA	0	0.027	29.254	0.000	0.000	0.000	0.000	0.000	0.000
129	C	132	LEU	0	-0.030	30.387	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	133	GLN	0	-0.006	33.835	0.008	0.008	0.000	0.000	0.000	0.000
131	C	134	ASP	-1	-0.807	29.703	-0.112	-0.112	0.000	0.000	0.000	0.000
132	C	135	ALA	0	-0.037	30.867	0.003	0.003	0.000	0.000	0.000	0.000
133	C	136	TYR	0	0.013	32.343	0.003	0.003	0.000	0.000	0.000	0.000
134	C	137	TYR	0	-0.030	34.857	0.005	0.005	0.000	0.000	0.000	0.000
135	C	138	ARG	1	0.856	27.217	0.131	0.131	0.000	0.000	0.000	0.000
136	C	139	ALA	0	0.021	34.001	0.001	0.001	0.000	0.000	0.000	0.000
137	C	140	ARG	1	0.939	36.168	0.064	0.064	0.000	0.000	0.000	0.000
138	C	141	ALA	0	-0.051	35.584	0.003	0.003	0.000	0.000	0.000	0.000
139	C	142	GLY	0	0.012	37.054	0.001	0.001	0.000	0.000	0.000	0.000
140	C	143	GLU	-1	-0.931	29.854	-0.119	-0.119	0.000	0.000	0.000	0.000
141	C	144	ALA	0	0.057	32.866	-0.003	-0.003	0.000	0.000	0.000	0.000
142	C	145	ALA	0	0.003	29.778	0.003	0.003	0.000	0.000	0.000	0.000
143	C	146	ASN	0	0.047	26.005	0.009	0.009	0.000	0.000	0.000	0.000
144	C	147	PHE	0	0.068	29.741	0.002	0.002	0.000	0.000	0.000	0.000
145	C	148	CYS	0	-0.018	33.249	0.005	0.005	0.000	0.000	0.000	0.000
146	C	149	ALA	0	-0.049	29.378	0.004	0.004	0.000	0.000	0.000	0.000
147	C	150	LEU	0	0.035	28.808	0.003	0.003	0.000	0.000	0.000	0.000
148	C	151	ILE	0	0.003	32.068	0.004	0.004	0.000	0.000	0.000	0.000
149	C	152	LEU	0	-0.050	33.432	0.002	0.002	0.000	0.000	0.000	0.000
150	C	153	ALA	0	0.008	30.806	0.003	0.003	0.000	0.000	0.000	0.000
151	C	154	TYR	0	-0.065	32.007	0.001	0.001	0.000	0.000	0.000	0.000
152	C	155	CYS	0	-0.068	35.288	0.004	0.004	0.000	0.000	0.000	0.000
153	C	156	ASN	0	-0.060	35.753	0.001	0.001	0.000	0.000	0.000	0.000
154	C	157	LYS	1	0.843	36.025	0.037	0.037	0.000	0.000	0.000	0.000
155	C	158	THR	0	-0.029	32.994	-0.004	-0.004	0.000	0.000	0.000	0.000
156	C	159	VAL	0	0.022	31.986	0.001	0.001	0.000	0.000	0.000	0.000
157	C	160	GLY	0	-0.004	34.990	0.002	0.002	0.000	0.000	0.000	0.000
158	C	161	GLU	-1	-0.855	37.945	-0.034	-0.034	0.000	0.000	0.000	0.000
159	C	162	LEU	0	-0.016	39.945	-0.002	-0.002	0.000	0.000	0.000	0.000
160	C	163	GLY	0	0.039	43.043	-0.001	-0.001	0.000	0.000	0.000	0.000
161	C	164	ASP	-1	-0.790	43.844	-0.028	-0.028	0.000	0.000	0.000	0.000
162	C	165	VAL	0	0.042	45.455	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	166	ARG	1	0.916	46.400	0.027	0.027	0.000	0.000	0.000	0.000
164	C	167	GLU	-1	-0.929	43.819	-0.034	-0.034	0.000	0.000	0.000	0.000
165	C	168	THR	0	-0.030	41.048	-0.002	-0.002	0.000	0.000	0.000	0.000
166	C	169	MET	0	-0.028	43.106	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	170	SER	0	0.060	44.287	-0.001	-0.001	0.000	0.000	0.000	0.000
168	C	171	TYR	0	0.002	40.515	0.000	0.000	0.000	0.000	0.000	0.000
169	C	172	LEU	0	-0.005	38.196	-0.003	-0.003	0.000	0.000	0.000	0.000
170	C	173	PHE	0	-0.023	41.150	-0.002	-0.002	0.000	0.000	0.000	0.000
171	C	174	GLN	0	-0.028	41.479	0.002	0.002	0.000	0.000	0.000	0.000
172	C	175	HIS	0	0.049	36.974	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	176	ALA	0	-0.024	40.075	-0.003	-0.003	0.000	0.000	0.000	0.000
174	C	177	ASN	0	-0.040	42.371	0.004	0.004	0.000	0.000	0.000	0.000
175	C	178	LEU	0	0.028	44.044	0.001	0.001	0.000	0.000	0.000	0.000
176	C	179	ASP	-1	-0.843	47.129	-0.035	-0.035	0.000	0.000	0.000	0.000
177	C	180	SER	0	-0.015	48.939	0.001	0.001	0.000	0.000	0.000	0.000
178	C	181	CYS	0	-0.047	50.534	0.001	0.001	0.000	0.000	0.000	0.000
179	C	182	LYS	1	0.948	53.031	0.026	0.026	0.000	0.000	0.000	0.000
180	C	183	ARG	1	0.835	56.324	0.027	0.027	0.000	0.000	0.000	0.000
181	C	184	VAL	0	-0.035	58.820	0.000	0.000	0.000	0.000	0.000	0.000
182	C	185	LEU	0	0.009	60.691	0.000	0.000	0.000	0.000	0.000	0.000
183	C	186	ASN	0	-0.004	64.105	0.000	0.000	0.000	0.000	0.000	0.000
184	C	187	VAL	0	-0.023	66.570	0.000	0.000	0.000	0.000	0.000	0.000
185	C	188	VAL	0	0.045	69.279	0.000	0.000	0.000	0.000	0.000	0.000
186	C	189	CYS	0	-0.038	73.123	0.000	0.000	0.000	0.000	0.000	0.000
187	C	190	LYS	1	0.973	75.496	0.012	0.012	0.000	0.000	0.000	0.000
188	C	191	THR	0	-0.010	77.952	0.000	0.000	0.000	0.000	0.000	0.000
189	C	192	CYS	0	0.001	74.087	0.000	0.000	0.000	0.000	0.000	0.000
190	C	193	GLY	0	0.037	74.241	0.000	0.000	0.000	0.000	0.000	0.000
191	C	194	GLN	0	0.041	70.465	0.000	0.000	0.000	0.000	0.000	0.000
192	C	195	GLN	0	0.021	65.114	0.000	0.000	0.000	0.000	0.000	0.000
193	C	196	GLN	0	0.008	65.811	0.000	0.000	0.000	0.000	0.000	0.000
194	C	197	THR	0	-0.044	61.018	0.000	0.000	0.000	0.000	0.000	0.000
195	C	198	THR	0	-0.012	58.947	0.000	0.000	0.000	0.000	0.000	0.000
196	C	199	LEU	0	0.008	55.927	0.000	0.000	0.000	0.000	0.000	0.000
197	C	200	LYS	1	0.899	51.211	0.033	0.033	0.000	0.000	0.000	0.000
198	C	201	GLY	0	0.032	49.500	0.000	0.000	0.000	0.000	0.000	0.000
199	C	202	VAL	0	0.048	46.328	0.001	0.001	0.000	0.000	0.000	0.000
200	C	203	GLU	-1	-0.942	49.447	-0.026	-0.026	0.000	0.000	0.000	0.000
201	C	204	ALA	0	-0.049	52.743	0.001	0.001	0.000	0.000	0.000	0.000
202	C	205	VAL	0	0.014	49.777	0.001	0.001	0.000	0.000	0.000	0.000
203	C	206	MET	0	0.004	49.550	0.000	0.000	0.000	0.000	0.000	0.000
204	C	207	TYR	0	0.032	53.325	0.001	0.001	0.000	0.000	0.000	0.000
205	C	208	MET	0	-0.015	54.723	0.000	0.000	0.000	0.000	0.000	0.000
206	C	209	GLY	0	-0.036	57.181	0.001	0.001	0.000	0.000	0.000	0.000
207	C	210	THR	0	-0.038	60.579	0.001	0.001	0.000	0.000	0.000	0.000
208	C	211	LEU	0	0.078	57.905	-0.001	-0.001	0.000	0.000	0.000	0.000
209	C	212	SER	0	0.011	60.405	-0.001	-0.001	0.000	0.000	0.000	0.000
210	C	213	TYR	0	-0.005	60.477	0.001	0.001	0.000	0.000	0.000	0.000
211	C	214	GLU	-1	-0.790	62.526	-0.019	-0.019	0.000	0.000	0.000	0.000
212	C	215	GLN	0	-0.056	66.249	0.000	0.000	0.000	0.000	0.000	0.000
213	C	216	PHE	0	0.017	59.388	0.001	0.001	0.000	0.000	0.000	0.000
214	C	217	LYS	1	0.813	63.040	0.024	0.024	0.000	0.000	0.000	0.000
215	C	218	LYS	1	0.804	67.049	0.019	0.019	0.000	0.000	0.000	0.000
216	C	219	GLY	0	0.007	69.605	0.000	0.000	0.000	0.000	0.000	0.000
217	C	220	VAL	0	0.012	65.174	0.000	0.000	0.000	0.000	0.000	0.000
218	C	221	GLN	0	0.010	68.442	0.000	0.000	0.000	0.000	0.000	0.000
219	C	222	ILE	0	0.014	65.229	0.000	0.000	0.000	0.000	0.000	0.000
220	C	223	PRO	0	0.048	67.155	0.000	0.000	0.000	0.000	0.000	0.000
221	C	224	CYS	0	-0.038	69.077	0.000	0.000	0.000	0.000	0.000	0.000
222	C	225	THR	0	0.032	68.579	0.000	0.000	0.000	0.000	0.000	0.000
223	C	226	CYS	0	0.008	71.601	0.000	0.000	0.000	0.000	0.000	0.000
224	C	227	GLY	0	-0.001	74.266	0.000	0.000	0.000	0.000	0.000	0.000
225	C	228	LYS	1	0.926	74.508	0.012	0.012	0.000	0.000	0.000	0.000
226	C	229	GLN	0	0.012	72.737	0.000	0.000	0.000	0.000	0.000	0.000
227	C	230	ALA	0	-0.056	70.412	0.000	0.000	0.000	0.000	0.000	0.000
228	C	231	THR	0	-0.005	71.408	0.000	0.000	0.000	0.000	0.000	0.000
229	C	232	LYS	1	0.898	62.755	0.020	0.020	0.000	0.000	0.000	0.000
230	C	233	TYR	0	0.050	67.401	0.000	0.000	0.000	0.000	0.000	0.000
231	C	234	LEU	0	-0.012	61.339	0.000	0.000	0.000	0.000	0.000	0.000
232	C	235	VAL	0	-0.019	65.046	0.000	0.000	0.000	0.000	0.000	0.000
233	C	236	GLN	0	-0.023	61.760	0.000	0.000	0.000	0.000	0.000	0.000
234	C	237	GLN	0	0.001	56.123	0.001	0.001	0.000	0.000	0.000	0.000
235	C	238	GLU	-1	-0.870	57.109	-0.027	-0.027	0.000	0.000	0.000	0.000
236	C	239	SER	0	0.034	52.942	0.000	0.000	0.000	0.000	0.000	0.000
237	C	240	PRO	0	0.011	49.673	0.001	0.001	0.000	0.000	0.000	0.000
238	C	241	PHE	0	-0.006	48.147	0.001	0.001	0.000	0.000	0.000	0.000
239	C	242	VAL	0	-0.010	53.277	0.000	0.000	0.000	0.000	0.000	0.000
240	C	243	MET	0	-0.043	48.854	0.000	0.000	0.000	0.000	0.000	0.000
241	C	244	MET	0	-0.058	53.639	0.001	0.001	0.000	0.000	0.000	0.000
242	C	245	SER	0	0.047	53.368	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	246	ALA	0	-0.014	56.166	0.001	0.001	0.000	0.000	0.000	0.000
244	C	247	PRO	0	-0.007	57.079	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	248	PRO	0	0.022	55.060	0.000	0.000	0.000	0.000	0.000	0.000
246	C	249	ALA	0	0.010	57.903	0.001	0.001	0.000	0.000	0.000	0.000
247	C	250	GLN	0	-0.014	60.640	-0.001	-0.001	0.000	0.000	0.000	0.000
248	C	251	TYR	0	0.007	60.915	0.000	0.000	0.000	0.000	0.000	0.000
249	C	252	GLU	-1	-0.977	63.190	-0.020	-0.020	0.000	0.000	0.000	0.000
250	C	253	LEU	0	0.014	57.749	-0.001	-0.001	0.000	0.000	0.000	0.000
251	C	254	LYS	1	1.021	62.066	0.020	0.020	0.000	0.000	0.000	0.000
252	C	255	HIS	0	-0.037	60.290	0.000	0.000	0.000	0.000	0.000	0.000
253	C	256	GLY	0	0.009	60.614	0.001	0.001	0.000	0.000	0.000	0.000
254	C	257	THR	0	-0.048	61.643	0.000	0.000	0.000	0.000	0.000	0.000
255	C	258	PHE	0	-0.058	55.909	0.000	0.000	0.000	0.000	0.000	0.000
256	C	259	THR	0	-0.020	52.368	0.000	0.000	0.000	0.000	0.000	0.000
257	C	260	CYS	0	-0.010	51.007	-0.001	-0.001	0.000	0.000	0.000	0.000
258	C	261	ALA	0	-0.018	53.341	0.001	0.001	0.000	0.000	0.000	0.000
259	C	262	SER	0	-0.048	50.099	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	263	GLU	-1	-0.770	52.049	-0.023	-0.023	0.000	0.000	0.000	0.000
261	C	264	TYR	0	0.029	49.326	-0.001	-0.001	0.000	0.000	0.000	0.000
262	C	265	THR	0	-0.041	53.468	0.002	0.002	0.000	0.000	0.000	0.000
263	C	266	GLY	0	0.035	53.365	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	267	ASN	0	-0.026	54.740	-0.001	-0.001	0.000	0.000	0.000	0.000
265	C	268	TYR	0	0.043	52.851	0.000	0.000	0.000	0.000	0.000	0.000
266	C	269	GLN	0	0.036	47.911	-0.001	-0.001	0.000	0.000	0.000	0.000
267	C	270	CYS	0	-0.068	48.286	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	271	GLY	0	0.032	49.802	0.001	0.001	0.000	0.000	0.000	0.000
269	C	272	HIS	0	-0.086	46.879	-0.001	-0.001	0.000	0.000	0.000	0.000
270	C	273	TYR	0	-0.003	47.311	0.000	0.000	0.000	0.000	0.000	0.000
271	C	274	LYS	1	0.836	48.473	0.024	0.024	0.000	0.000	0.000	0.000
272	C	275	HIS	0	0.065	48.253	0.000	0.000	0.000	0.000	0.000	0.000
273	C	276	ILE	0	-0.006	50.363	0.000	0.000	0.000	0.000	0.000	0.000
274	C	277	THR	0	-0.012	51.328	0.000	0.000	0.000	0.000	0.000	0.000
275	C	278	SER	0	0.046	53.664	0.002	0.002	0.000	0.000	0.000	0.000
276	C	279	LYS	1	0.857	50.166	0.037	0.037	0.000	0.000	0.000	0.000
277	C	280	GLU	-1	-0.811	56.067	-0.030	-0.030	0.000	0.000	0.000	0.000
278	C	281	THR	0	-0.023	58.485	0.002	0.002	0.000	0.000	0.000	0.000
279	C	282	LEU	0	-0.016	57.815	-0.001	-0.001	0.000	0.000	0.000	0.000
280	C	283	TYR	0	-0.112	52.591	0.000	0.000	0.000	0.000	0.000	0.000
281	C	284	CYS	0	-0.011	53.200	-0.001	-0.001	0.000	0.000	0.000	0.000
282	C	285	ILE	0	-0.024	46.776	0.000	0.000	0.000	0.000	0.000	0.000
283	C	286	ASP	-1	-0.807	48.021	-0.031	-0.031	0.000	0.000	0.000	0.000
284	C	287	GLY	0	0.074	44.243	0.001	0.001	0.000	0.000	0.000	0.000
285	C	288	ALA	0	-0.049	43.047	-0.003	-0.003	0.000	0.000	0.000	0.000
286	C	289	LEU	0	-0.048	45.111	0.001	0.001	0.000	0.000	0.000	0.000
287	C	290	LEU	0	-0.010	48.939	0.000	0.000	0.000	0.000	0.000	0.000
288	C	291	THR	0	-0.003	51.318	0.001	0.001	0.000	0.000	0.000	0.000
289	C	292	LYS	1	0.939	55.079	0.027	0.027	0.000	0.000	0.000	0.000
290	C	293	SER	0	-0.020	57.652	0.001	0.001	0.000	0.000	0.000	0.000
291	C	294	SER	0	0.019	61.208	-0.001	-0.001	0.000	0.000	0.000	0.000
292	C	295	GLU	-1	-0.942	63.495	-0.019	-0.019	0.000	0.000	0.000	0.000
293	C	296	TYR	0	-0.017	56.325	0.000	0.000	0.000	0.000	0.000	0.000
294	C	297	LYS	1	0.963	61.746	0.017	0.017	0.000	0.000	0.000	0.000
295	C	298	GLY	0	0.015	59.678	0.000	0.000	0.000	0.000	0.000	0.000
296	C	299	PRO	0	-0.054	57.198	0.000	0.000	0.000	0.000	0.000	0.000
297	C	300	ILE	0	0.027	56.127	-0.001	-0.001	0.000	0.000	0.000	0.000
298	C	301	THR	0	-0.025	52.854	0.001	0.001	0.000	0.000	0.000	0.000
299	C	302	ASP	-1	-0.752	51.123	-0.031	-0.031	0.000	0.000	0.000	0.000
300	C	303	VAL	0	-0.027	54.417	0.000	0.000	0.000	0.000	0.000	0.000
301	C	304	PHE	0	0.020	49.444	0.000	0.000	0.000	0.000	0.000	0.000
302	C	305	TYR	0	0.025	54.254	0.000	0.000	0.000	0.000	0.000	0.000
303	C	306	LYS	1	0.990	53.261	0.035	0.035	0.000	0.000	0.000	0.000
304	C	307	GLU	-1	-0.826	55.792	-0.025	-0.025	0.000	0.000	0.000	0.000
305	C	308	ASN	0	-0.068	56.063	-0.001	-0.001	0.000	0.000	0.000	0.000
306	C	309	SER	0	0.031	57.614	0.000	0.000	0.000	0.000	0.000	0.000
307	C	310	TYR	0	0.020	60.396	0.001	0.001	0.000	0.000	0.000	0.000
308	C	311	THR	0	0.012	63.482	0.000	0.000	0.000	0.000	0.000	0.000
309	C	312	THR	0	-0.016	66.430	0.000	0.000	0.000	0.000	0.000	0.000
310	C	313	THR	0	-0.010	69.152	0.000	0.000	0.000	0.000	0.000	0.000
311	C	314	ILE	0	-0.028	71.076	0.001	0.001	0.000	0.000	0.000	0.000
312	C	315	LYS	1	0.975	73.029	0.016	0.016	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:4:THR )