FMO DATABASE

FMODB ID: P3K9L

Calculation Name: 2YCW-A-Xray44

Preferred Name:

Target Type:

Ligand Name: hega-10

ligand 3-letter code: 2CV

PDB ID: 2YCW

Chain ID: A

ChEMBL ID:

UniProt ID: P07700

Base Structure: X-ray

Registration Date: 2019-02-27

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHL
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20190208

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	296
LigandCharge	CAU=1
Software	ABINIT-MP 7.2

Total energy (hartree)

FMO2-HF: Electronic energy	-4314083.865993
FMO2-HF: Nuclear repulsion	4193663.19704
FMO2-HF: Total energy	-120420.668953
FMO2-MP2: Total energy	-120765.511096

3D Structure

Snapshot

Ligand structure

CAU

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.
-212.519	-201.458	119.364	-51.062	-79.358	0.214

Interactive mode: IFIE and PIEDA for fragment #296(A:400:CAU)

Summations of interaction energy for fragment #296(A:400:CAU)

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.
-212.519	-201.458	119.364	-51.062	-79.358	-0.214

Interaction energy analysis for fragmet #296(A:400:CAU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.788 / q_NPA : 0.845

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].
1	A	33	ALA	0	0.016	0.001	26.150	0.042	0.042	0.000	0.000	0.000	0.000
2	A	34	GLU	-1	-0.903	-0.971	25.320	-10.966	-10.966	0.000	0.000	0.000	0.000
3	A	35	LEU	0	0.009	0.016	25.849	-0.128	-0.128	0.000	0.000	0.000	0.000
4	A	36	LEU	0	-0.012	-0.012	23.593	-0.197	-0.197	0.000	0.000	0.000	0.000
5	A	37	SER	0	0.023	0.010	21.129	-0.680	-0.680	0.000	0.000	0.000	0.000
6	A	38	GLN	0	0.037	0.004	21.070	-0.250	-0.250	0.000	0.000	0.000	0.000
7	A	39	GLN	0	-0.038	0.000	22.612	-0.248	-0.248	0.000	0.000	0.000	0.000
8	A	40	TRP	0	0.006	0.006	13.174	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	41	GLU	-1	-0.875	-0.933	17.370	-15.863	-15.863	0.000	0.000	0.000	0.000
10	A	42	ALA	0	0.011	0.030	17.811	-0.735	-0.735	0.000	0.000	0.000	0.000
11	A	43	GLY	0	-0.004	-0.005	20.276	0.016	0.016	0.000	0.000	0.000	0.000
12	A	44	MET	0	-0.015	-0.006	13.656	-0.396	-0.396	0.000	0.000	0.000	0.000
13	A	45	SER	0	-0.068	-0.078	15.593	-1.113	-1.113	0.000	0.000	0.000	0.000
14	A	46	LEU	0	-0.017	0.006	16.760	0.157	0.157	0.000	0.000	0.000	0.000
15	A	47	LEU	0	0.038	0.006	15.265	0.009	0.009	0.000	0.000	0.000	0.000
16	A	48	MET	0	-0.012	0.014	9.972	-0.269	-0.269	0.000	0.000	0.000	0.000
17	A	49	ALA	0	0.026	0.011	14.104	-0.424	-0.424	0.000	0.000	0.000	0.000
18	A	50	LEU	0	-0.023	0.001	16.993	0.414	0.414	0.000	0.000	0.000	0.000
19	A	51	VAL	0	-0.003	-0.018	12.167	0.337	0.337	0.000	0.000	0.000	0.000
20	A	52	VAL	0	0.026	0.029	13.155	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	53	LEU	0	-0.007	0.013	14.663	0.392	0.392	0.000	0.000	0.000	0.000
22	A	54	LEU	0	-0.008	-0.018	16.403	0.511	0.511	0.000	0.000	0.000	0.000
23	A	55	ILE	0	-0.016	-0.007	10.499	0.482	0.482	0.000	0.000	0.000	0.000
24	A	56	VAL	0	0.028	0.019	14.763	0.627	0.627	0.000	0.000	0.000	0.000
25	A	57	ALA	0	-0.011	0.003	16.578	0.671	0.671	0.000	0.000	0.000	0.000
26	A	58	GLY	0	0.044	0.016	18.585	0.595	0.595	0.000	0.000	0.000	0.000
27	A	59	ASN	0	-0.028	-0.053	14.226	0.970	0.970	0.000	0.000	0.000	0.000
28	A	60	VAL	0	0.029	0.021	17.919	0.523	0.523	0.000	0.000	0.000	0.000
29	A	61	LEU	0	-0.010	-0.002	20.449	0.777	0.777	0.000	0.000	0.000	0.000
30	A	62	VAL	0	-0.052	-0.030	19.566	0.669	0.669	0.000	0.000	0.000	0.000
31	A	63	ILE	0	0.012	0.001	18.161	0.532	0.532	0.000	0.000	0.000	0.000
32	A	64	ALA	0	0.031	0.025	22.111	0.496	0.496	0.000	0.000	0.000	0.000
33	A	65	ALA	0	-0.034	0.001	25.073	0.532	0.532	0.000	0.000	0.000	0.000
34	A	66	ILE	0	-0.048	-0.016	22.742	0.422	0.422	0.000	0.000	0.000	0.000
35	A	67	GLY	0	-0.046	-0.028	25.962	0.401	0.401	0.000	0.000	0.000	0.000
36	A	68	SER	0	-0.017	-0.020	27.596	0.399	0.399	0.000	0.000	0.000	0.000
37	A	69	THR	0	-0.043	-0.038	30.278	0.232	0.232	0.000	0.000	0.000	0.000
38	A	70	GLN	0	0.014	0.023	31.181	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	71	ARG	1	0.930	0.960	32.571	8.442	8.442	0.000	0.000	0.000	0.000
40	A	72	LEU	0	-0.030	-0.001	27.465	0.006	0.006	0.000	0.000	0.000	0.000
41	A	73	GLN	0	0.032	0.028	27.243	-0.116	-0.116	0.000	0.000	0.000	0.000
42	A	74	THR	0	-0.019	-0.025	26.424	0.121	0.121	0.000	0.000	0.000	0.000
43	A	75	LEU	0	0.036	0.013	24.871	-0.183	-0.183	0.000	0.000	0.000	0.000
44	A	76	THR	0	0.035	0.021	21.208	-0.184	-0.184	0.000	0.000	0.000	0.000
45	A	77	ASN	0	-0.007	-0.023	21.119	-0.728	-0.728	0.000	0.000	0.000	0.000
46	A	78	LEU	0	0.010	0.006	21.844	-0.210	-0.210	0.000	0.000	0.000	0.000
47	A	79	PHE	0	-0.001	0.009	17.282	-0.404	-0.404	0.000	0.000	0.000	0.000
48	A	80	ILE	0	-0.016	0.010	16.902	-0.681	-0.681	0.000	0.000	0.000	0.000
49	A	81	THR	0	0.011	0.000	17.879	-0.386	-0.386	0.000	0.000	0.000	0.000
50	A	82	SER	0	0.010	0.022	14.323	-0.618	-0.618	0.000	0.000	0.000	0.000
51	A	83	LEU	0	0.005	-0.011	12.166	-0.634	-0.634	0.000	0.000	0.000	0.000
52	A	84	ALA	0	0.034	0.013	13.312	-1.143	-1.143	0.000	0.000	0.000	0.000
53	A	85	CYS	0	-0.076	-0.051	14.939	0.383	0.383	0.000	0.000	0.000	0.000
54	A	86	ALA	0	0.013	0.020	9.645	-0.847	-0.847	0.000	0.000	0.000	0.000
55	A	87	ASP	-1	-0.852	-0.937	10.062	-24.312	-24.312	0.000	0.000	0.000	0.000
56	A	88	LEU	0	-0.025	-0.013	11.114	-0.641	-0.641	0.000	0.000	0.000	0.000
57	A	89	VAL	0	0.012	-0.003	9.869	0.233	0.233	0.000	0.000	0.000	0.000
58	A	90	VAL	0	0.021	0.007	6.323	-1.271	-1.271	0.000	0.000	0.000	0.000
59	A	91	GLY	0	-0.001	-0.003	8.567	-1.228	-1.228	0.000	0.000	0.000	0.000
60	A	92	LEU	0	-0.014	-0.017	11.515	1.036	1.036	0.000	0.000	0.000	0.000
61	A	93	LEU	0	-0.033	-0.011	10.377	0.854	0.854	0.000	0.000	0.000	0.000
62	A	94	VAL	0	0.007	0.022	4.269	-0.162	-0.037	-0.001	-0.010	-0.114	0.000
63	A	95	VAL	0	0.057	0.030	6.718	-1.324	-1.324	0.000	0.000	0.000	0.000
64	A	96	PRO	0	0.002	0.007	8.641	0.139	0.139	0.000	0.000	0.000	0.000
65	A	97	PHE	0	0.019	0.010	7.726	1.423	1.423	0.000	0.000	0.000	0.000
66	A	98	GLY	0	0.079	0.038	5.928	-0.335	-0.335	0.000	0.000	0.000	0.000
67	A	99	ALA	0	-0.053	-0.033	6.490	0.932	0.932	0.000	0.000	0.000	0.000
68	A	100	THR	0	-0.121	-0.061	9.834	1.263	1.263	0.000	0.000	0.000	0.000
69	A	101	LEU	0	0.024	0.032	5.065	0.899	0.899	0.000	0.000	0.000	0.000
70	A	102	VAL	0	0.011	0.005	7.164	0.890	0.890	0.000	0.000	0.000	0.000
71	A	103	VAL	0	-0.043	-0.030	9.459	1.774	1.774	0.000	0.000	0.000	0.000
72	A	104	ARG	1	0.952	0.968	12.738	17.471	17.471	0.000	0.000	0.000	0.000
73	A	105	GLY	0	0.004	0.033	11.942	0.987	0.987	0.000	0.000	0.000	0.000
74	A	106	THR	0	-0.016	-0.009	11.226	-0.353	-0.353	0.000	0.000	0.000	0.000
75	A	107	TRP	0	-0.053	-0.018	6.746	-1.860	-1.860	0.000	0.000	0.000	0.000
76	A	108	LEU	0	0.020	-0.015	10.385	1.593	1.593	0.000	0.000	0.000	0.000
77	A	109	TRP	0	-0.039	-0.020	10.362	2.074	2.074	0.000	0.000	0.000	0.000
78	A	110	GLY	0	0.031	0.025	13.231	0.517	0.517	0.000	0.000	0.000	0.000
79	A	111	SER	0	0.097	0.023	11.621	-1.065	-1.065	0.000	0.000	0.000	0.000
80	A	112	PHE	0	0.011	0.016	11.539	-1.200	-1.200	0.000	0.000	0.000	0.000
81	A	113	LEU	0	0.012	-0.012	10.994	-1.391	-1.391	0.000	0.000	0.000	0.000
82	A	199	CYS	0	-0.027	0.014	5.701	-3.489	-3.413	-0.002	-0.002	-0.073	0.000
83	A	115	GLU	-1	-0.827	-0.913	6.832	-28.068	-28.068	0.000	0.000	0.000	0.000
84	A	116	LEU	0	-0.025	-0.009	8.135	-2.612	-2.612	0.000	0.000	0.000	0.000
85	A	117	TRP	0	-0.026	-0.025	2.580	-5.106	-5.648	4.594	-0.823	-3.229	-0.010
86	A	118	THR	0	0.030	-0.014	2.923	-7.376	-6.662	0.052	-0.114	-0.651	-0.001
87	A	119	SER	0	-0.001	-0.004	4.795	-3.690	-3.566	-0.001	-0.006	-0.117	0.000
88	A	120	LEU	0	-0.019	-0.012	6.843	-0.257	-0.257	0.000	0.000	0.000	0.000
89	A	121	ASP	-1	-0.750	-0.782	1.526	-145.803	-162.786	48.020	-20.050	-10.986	-0.176
90	A	122	VAL	0	0.038	0.016	2.527	-6.729	-3.419	5.983	-2.556	-6.736	0.007
91	A	123	LEU	0	-0.050	-0.020	3.394	3.405	4.222	0.053	0.122	-0.992	-0.002
92	A	124	CYS	0	-0.065	-0.036	5.922	4.069	4.069	0.000	0.000	0.000	0.000
93	A	125	VAL	0	0.000	0.006	2.249	2.135	3.590	3.243	-1.256	-3.442	-0.001
94	A	126	THR	0	0.051	0.037	2.498	2.557	3.871	0.191	-0.563	-0.942	-0.004
95	A	127	ALA	0	0.050	0.028	4.416	2.713	2.773	0.000	-0.022	-0.037	0.000
96	A	128	SER	0	-0.041	-0.018	7.456	3.069	3.069	0.000	0.000	0.000	0.000
97	A	129	ILE	0	-0.035	-0.004	5.775	2.379	2.379	0.000	0.000	0.000	0.000
98	A	130	GLU	-1	-0.829	-0.925	7.783	-19.718	-19.718	0.000	0.000	0.000	0.000
99	A	131	THR	0	-0.038	-0.022	9.961	1.994	1.994	0.000	0.000	0.000	0.000
100	A	132	LEU	0	-0.024	-0.025	11.107	1.498	1.498	0.000	0.000	0.000	0.000
101	A	133	CYS	0	-0.030	0.005	11.894	1.284	1.284	0.000	0.000	0.000	0.000
102	A	134	VAL	0	0.019	0.014	13.795	1.100	1.100	0.000	0.000	0.000	0.000
103	A	135	ILE	0	-0.044	-0.023	15.694	0.957	0.957	0.000	0.000	0.000	0.000
104	A	136	ALA	0	0.007	0.006	16.862	0.718	0.718	0.000	0.000	0.000	0.000
105	A	137	ILE	0	0.025	-0.002	16.950	0.756	0.756	0.000	0.000	0.000	0.000
106	A	138	ASP	-1	-0.788	-0.897	19.807	-10.673	-10.673	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.815	0.900	21.651	11.278	11.278	0.000	0.000	0.000	0.000
108	A	140	TYR	0	0.052	0.018	22.806	0.486	0.486	0.000	0.000	0.000	0.000
109	A	141	LEU	0	-0.010	0.004	23.871	0.474	0.474	0.000	0.000	0.000	0.000
110	A	142	ALA	0	-0.035	-0.017	26.006	0.366	0.366	0.000	0.000	0.000	0.000
111	A	143	ILE	0	-0.026	-0.004	27.539	0.304	0.304	0.000	0.000	0.000	0.000
112	A	144	THR	0	0.002	-0.017	28.004	0.320	0.320	0.000	0.000	0.000	0.000
113	A	145	SER	0	-0.040	-0.013	29.920	0.376	0.376	0.000	0.000	0.000	0.000
114	A	146	PRO	0	0.025	0.031	31.212	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	147	PHE	0	-0.113	-0.077	32.309	0.106	0.106	0.000	0.000	0.000	0.000
116	A	148	ARG	1	1.041	1.010	31.320	7.919	7.919	0.000	0.000	0.000	0.000
117	A	149	TYR	0	0.000	-0.001	24.709	0.077	0.077	0.000	0.000	0.000	0.000
118	A	150	GLN	0	-0.006	-0.008	29.792	-0.062	-0.062	0.000	0.000	0.000	0.000
119	A	151	SER	0	-0.014	0.008	32.014	0.018	0.018	0.000	0.000	0.000	0.000
120	A	152	LEU	0	-0.036	-0.010	28.660	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	153	MET	0	-0.011	0.000	23.537	-0.272	-0.272	0.000	0.000	0.000	0.000
122	A	154	THR	0	0.047	0.037	27.712	0.052	0.052	0.000	0.000	0.000	0.000
123	A	155	ARG	1	1.015	0.979	26.307	9.327	9.327	0.000	0.000	0.000	0.000
124	A	156	ALA	0	0.001	0.000	25.480	-0.352	-0.352	0.000	0.000	0.000	0.000
125	A	157	ARG	1	0.927	0.964	25.066	8.948	8.948	0.000	0.000	0.000	0.000
126	A	158	ALA	0	0.037	0.017	22.127	-0.351	-0.351	0.000	0.000	0.000	0.000
127	A	159	LYS	1	0.979	0.985	20.564	10.600	10.600	0.000	0.000	0.000	0.000
128	A	160	VAL	0	0.053	0.037	20.135	-0.502	-0.502	0.000	0.000	0.000	0.000
129	A	161	ILE	0	-0.001	0.013	17.174	-0.313	-0.313	0.000	0.000	0.000	0.000
130	A	162	ILE	0	-0.001	0.002	15.914	-0.502	-0.502	0.000	0.000	0.000	0.000
131	A	163	CYS	0	-0.012	-0.022	15.370	-0.731	-0.731	0.000	0.000	0.000	0.000
132	A	164	THR	0	-0.030	-0.016	15.763	-0.382	-0.382	0.000	0.000	0.000	0.000
133	A	165	VAL	0	-0.011	-0.016	11.058	-0.323	-0.323	0.000	0.000	0.000	0.000
134	A	166	TRP	0	0.002	0.007	10.815	-1.362	-1.362	0.000	0.000	0.000	0.000
135	A	167	ALA	0	-0.012	-0.001	11.468	-0.980	-0.980	0.000	0.000	0.000	0.000
136	A	168	ILE	0	0.004	0.005	9.809	-0.230	-0.230	0.000	0.000	0.000	0.000
137	A	169	SER	0	0.042	0.015	7.432	-1.072	-1.072	0.000	0.000	0.000	0.000
138	A	170	ALA	0	-0.018	-0.021	7.867	-1.802	-1.802	0.000	0.000	0.000	0.000
139	A	171	LEU	0	-0.030	-0.007	9.943	-0.950	-0.950	0.000	0.000	0.000	0.000
140	A	172	VAL	0	0.032	-0.007	5.085	0.134	0.134	0.000	0.000	0.000	0.000
141	A	173	SER	0	-0.046	-0.015	5.547	-1.774	-1.774	0.000	0.000	0.000	0.000
142	A	174	PHE	0	0.040	-0.002	6.456	-0.818	-0.818	0.000	0.000	0.000	0.000
143	A	175	LEU	0	-0.014	0.009	10.016	0.170	0.170	0.000	0.000	0.000	0.000
144	A	176	PRO	0	0.012	0.007	7.515	0.648	0.648	0.000	0.000	0.000	0.000
145	A	177	ILE	0	-0.006	-0.003	6.351	0.004	0.004	0.000	0.000	0.000	0.000
146	A	178	MET	0	0.005	0.004	9.658	1.081	1.081	0.000	0.000	0.000	0.000
147	A	179	MET	0	-0.084	-0.031	12.577	1.108	1.108	0.000	0.000	0.000	0.000
148	A	180	HIS	0	-0.006	-0.013	11.386	0.064	0.064	0.000	0.000	0.000	0.000
149	A	181	TRP	0	0.005	-0.003	9.342	0.114	0.114	0.000	0.000	0.000	0.000
150	A	182	TRP	0	-0.024	0.000	5.930	-0.316	-0.316	0.000	0.000	0.000	0.000
151	A	183	ARG	1	0.920	0.997	7.125	20.429	20.429	0.000	0.000	0.000	0.000
152	A	184	ASP	-1	-0.839	-0.912	8.982	-19.171	-19.171	0.000	0.000	0.000	0.000
153	A	185	GLU	-1	-0.908	-0.969	10.689	-15.331	-15.331	0.000	0.000	0.000	0.000
154	A	186	ASP	-1	-0.942	-0.971	12.146	-16.685	-16.685	0.000	0.000	0.000	0.000
155	A	187	PRO	0	0.013	0.010	14.093	-0.386	-0.386	0.000	0.000	0.000	0.000
156	A	188	GLN	0	-0.011	-0.003	12.593	-0.932	-0.932	0.000	0.000	0.000	0.000
157	A	189	ALA	0	0.034	0.011	9.906	-0.603	-0.603	0.000	0.000	0.000	0.000
158	A	190	LEU	0	0.006	0.004	11.805	-0.379	-0.379	0.000	0.000	0.000	0.000
159	A	191	LYS	1	0.938	0.964	15.052	16.016	16.016	0.000	0.000	0.000	0.000
160	A	198	CYS	0	-0.050	-0.010	9.249	-2.005	-2.005	0.000	0.000	0.000	0.000
161	A	193	TYR	0	-0.026	-0.032	8.526	0.043	0.043	0.000	0.000	0.000	0.000
162	A	194	GLN	0	-0.099	-0.035	12.915	1.002	1.002	0.000	0.000	0.000	0.000
163	A	195	ASP	-1	-0.866	-0.924	13.438	-17.543	-17.543	0.000	0.000	0.000	0.000
164	A	196	PRO	0	-0.034	-0.023	12.734	-1.193	-1.193	0.000	0.000	0.000	0.000
165	A	197	GLY	0	-0.024	-0.005	12.442	-0.778	-0.778	0.000	0.000	0.000	0.000
166	A	200	ASP	-1	-0.845	-0.932	4.355	-37.162	-37.004	-0.001	-0.019	-0.139	0.000
167	A	201	PHE	0	-0.063	-0.039	2.320	-4.062	-1.294	5.999	-1.804	-6.963	0.001
168	A	202	VAL	0	0.029	0.012	3.902	-0.746	-0.326	0.001	-0.043	-0.378	0.000
169	A	203	THR	0	0.000	0.006	2.799	-3.032	-0.950	0.555	-0.858	-1.779	-0.008
170	A	204	ASN	0	-0.058	-0.047	4.947	0.266	0.339	-0.001	-0.007	-0.066	0.000
171	A	205	ARG	1	1.001	0.973	5.802	15.537	15.537	0.000	0.000	0.000	0.000
172	A	206	ALA	0	0.000	0.016	6.682	-0.588	-0.588	0.000	0.000	0.000	0.000
173	A	207	TYR	0	0.056	0.024	2.502	-4.322	-2.425	2.113	-0.904	-3.106	0.003
174	A	208	ALA	0	0.037	0.025	2.131	-5.332	-4.185	1.799	-1.467	-1.480	-0.004
175	A	209	ILE	0	0.033	0.031	3.175	-0.260	-0.375	0.010	0.473	-0.368	-0.002
176	A	210	ALA	0	-0.002	-0.005	6.108	0.365	0.365	0.000	0.000	0.000	0.000
177	A	211	SER	0	0.000	0.006	1.969	-5.710	-3.090	2.868	-2.439	-3.048	-0.009
178	A	212	SER	0	-0.006	-0.018	3.020	-3.231	-0.115	0.363	-1.065	-2.413	-0.005
179	A	213	ILE	0	-0.017	-0.017	3.875	1.784	2.169	0.010	-0.060	-0.335	0.000
180	A	214	ILE	0	-0.044	-0.028	5.750	1.383	1.383	0.000	0.000	0.000	0.000
181	A	215	SER	0	-0.012	-0.011	2.094	-0.664	0.067	2.869	-1.481	-2.119	0.002
182	A	216	PHE	0	0.020	0.011	4.119	0.592	1.084	0.000	-0.074	-0.417	0.000
183	A	217	TYR	0	0.004	-0.025	5.841	1.982	1.982	0.000	0.000	0.000	0.000
184	A	218	ILE	0	0.025	0.023	8.847	1.416	1.416	0.000	0.000	0.000	0.000
185	A	219	PRO	0	0.032	0.024	7.477	1.505	1.505	0.000	0.000	0.000	0.000
186	A	220	LEU	0	0.036	0.022	9.712	1.087	1.087	0.000	0.000	0.000	0.000
187	A	221	LEU	0	0.007	-0.003	11.302	1.096	1.096	0.000	0.000	0.000	0.000
188	A	222	ILE	0	-0.031	-0.010	13.351	1.042	1.042	0.000	0.000	0.000	0.000
189	A	223	MET	0	-0.012	-0.011	13.324	0.679	0.679	0.000	0.000	0.000	0.000
190	A	224	ILE	0	0.011	0.009	14.645	0.789	0.789	0.000	0.000	0.000	0.000
191	A	225	PHE	0	-0.018	-0.003	17.131	0.913	0.913	0.000	0.000	0.000	0.000
192	A	226	VAL	0	-0.004	-0.009	18.440	0.641	0.641	0.000	0.000	0.000	0.000
193	A	227	ALA	0	0.020	0.010	18.662	0.562	0.562	0.000	0.000	0.000	0.000
194	A	228	LEU	0	-0.010	-0.011	20.500	0.567	0.567	0.000	0.000	0.000	0.000
195	A	229	ARG	1	0.907	0.960	23.002	10.227	10.227	0.000	0.000	0.000	0.000
196	A	230	VAL	0	0.015	0.007	22.654	0.433	0.433	0.000	0.000	0.000	0.000
197	A	231	TYR	0	-0.033	-0.002	24.675	0.381	0.381	0.000	0.000	0.000	0.000
198	A	232	ARG	1	0.934	0.954	26.155	10.214	10.214	0.000	0.000	0.000	0.000
199	A	233	GLU	-1	-0.879	-0.947	28.466	-8.239	-8.239	0.000	0.000	0.000	0.000
200	A	234	ALA	0	-0.010	0.008	28.554	0.269	0.269	0.000	0.000	0.000	0.000
201	A	235	LYS	1	0.942	0.968	30.384	8.637	8.637	0.000	0.000	0.000	0.000
202	A	236	GLU	-1	-0.904	-0.967	32.614	-7.732	-7.732	0.000	0.000	0.000	0.000
203	A	237	GLN	0	0.052	0.038	31.975	0.059	0.059	0.000	0.000	0.000	0.000
204	A	238	ILE	0	-0.016	-0.010	34.687	0.208	0.208	0.000	0.000	0.000	0.000
205	A	239	ARG	1	0.935	0.969	36.564	7.637	7.637	0.000	0.000	0.000	0.000
206	A	240	LYS	1	0.883	0.949	38.320	7.319	7.319	0.000	0.000	0.000	0.000
207	A	241	ILE	0	0.011	-0.001	37.844	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	242	ASP	-1	-0.997	-0.997	41.241	-6.386	-6.386	0.000	0.000	0.000	0.000
209	A	243	ARG	1	1.059	1.049	43.015	6.659	6.659	0.000	0.000	0.000	0.000
210	A	272	ALA	0	-0.065	-0.020	41.104	0.038	0.038	0.000	0.000	0.000	0.000
211	A	273	SER	0	0.061	0.026	43.062	0.000	0.000	0.000	0.000	0.000	0.000
212	A	274	LYS	1	1.060	1.001	42.804	6.629	6.629	0.000	0.000	0.000	0.000
213	A	275	ARG	1	0.973	0.989	41.913	6.357	6.357	0.000	0.000	0.000	0.000
214	A	276	LYS	1	0.974	0.973	39.585	6.682	6.682	0.000	0.000	0.000	0.000
215	A	279	ARG	1	1.025	1.032	38.258	6.906	6.906	0.000	0.000	0.000	0.000
216	A	280	VAL	0	-0.043	-0.021	37.421	-0.205	-0.205	0.000	0.000	0.000	0.000
217	A	281	MET	0	-0.024	-0.008	34.958	-0.115	-0.115	0.000	0.000	0.000	0.000
218	A	282	LEU	0	0.093	0.050	32.940	-0.188	-0.188	0.000	0.000	0.000	0.000
219	A	283	MET	0	-0.058	-0.043	32.839	-0.175	-0.175	0.000	0.000	0.000	0.000
220	A	284	ARG	1	0.903	0.957	31.655	8.273	8.273	0.000	0.000	0.000	0.000
221	A	285	GLU	-1	-0.902	-0.951	28.735	-9.499	-9.499	0.000	0.000	0.000	0.000
222	A	286	HIS	0	-0.025	-0.025	28.101	-0.382	-0.382	0.000	0.000	0.000	0.000
223	A	287	LYS	1	0.900	0.960	28.954	8.371	8.371	0.000	0.000	0.000	0.000
224	A	288	ALA	0	0.016	-0.001	25.826	-0.053	-0.053	0.000	0.000	0.000	0.000
225	A	289	LEU	0	0.058	0.048	24.496	-0.459	-0.459	0.000	0.000	0.000	0.000
226	A	290	LYS	1	0.954	0.981	23.567	9.949	9.949	0.000	0.000	0.000	0.000
227	A	291	THR	0	-0.023	-0.025	22.355	-0.139	-0.139	0.000	0.000	0.000	0.000
228	A	292	LEU	0	0.056	0.039	19.749	-0.455	-0.455	0.000	0.000	0.000	0.000
229	A	293	GLY	0	0.034	0.010	19.105	-0.524	-0.524	0.000	0.000	0.000	0.000
230	A	294	ILE	0	-0.057	-0.033	19.148	-0.126	-0.126	0.000	0.000	0.000	0.000
231	A	295	ILE	0	-0.008	0.007	15.615	-0.349	-0.349	0.000	0.000	0.000	0.000
232	A	296	MET	0	-0.015	0.008	14.799	-0.635	-0.635	0.000	0.000	0.000	0.000
233	A	297	GLY	0	0.016	0.008	14.471	-0.766	-0.766	0.000	0.000	0.000	0.000
234	A	298	VAL	0	0.001	-0.006	13.558	-0.091	-0.091	0.000	0.000	0.000	0.000
235	A	299	PHE	0	0.083	0.047	6.950	-0.447	-0.447	0.000	0.000	0.000	0.000
236	A	300	THR	0	-0.043	-0.028	10.048	-1.245	-1.245	0.000	0.000	0.000	0.000
237	A	301	LEU	0	-0.031	-0.017	11.221	-0.670	-0.670	0.000	0.000	0.000	0.000
238	A	302	CYS	0	-0.052	-0.018	9.596	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	303	TRP	0	0.064	0.039	2.534	-5.726	-3.143	1.812	-1.228	-3.166	0.006
240	A	304	LEU	0	-0.031	-0.005	7.539	-0.640	-0.640	0.000	0.000	0.000	0.000
241	A	305	PRO	0	0.004	0.008	9.738	0.035	0.035	0.000	0.000	0.000	0.000
242	A	306	PHE	0	0.061	0.030	2.454	-4.962	-0.839	1.731	-1.322	-4.531	-0.004
243	A	307	PHE	0	0.036	0.009	2.544	-5.576	-2.852	4.556	-1.410	-5.870	0.017
244	A	308	LEU	0	-0.053	-0.017	7.596	1.071	1.071	0.000	0.000	0.000	0.000
245	A	309	VAL	0	0.002	0.002	7.708	0.896	0.896	0.000	0.000	0.000	0.000
246	A	310	ASN	0	-0.035	-0.019	2.156	-3.099	-4.358	8.056	-2.296	-4.500	0.018
247	A	311	ILE	0	0.019	0.012	6.402	0.360	0.360	0.000	0.000	0.000	0.000
248	A	312	VAL	0	-0.020	-0.011	8.590	0.914	0.914	0.000	0.000	0.000	0.000
249	A	313	ASN	0	-0.010	-0.014	6.196	2.373	2.373	0.000	0.000	0.000	0.000
250	A	314	VAL	0	-0.054	-0.009	6.579	0.072	0.072	0.000	0.000	0.000	0.000
251	A	315	PHE	0	-0.071	-0.050	8.860	0.774	0.774	0.000	0.000	0.000	0.000
252	A	316	ASN	0	-0.030	-0.018	12.045	0.778	0.778	0.000	0.000	0.000	0.000
253	A	317	ARG	1	0.980	1.001	7.551	21.200	21.200	0.000	0.000	0.000	0.000
254	A	318	ASP	-1	-0.904	-0.940	12.177	-16.438	-16.438	0.000	0.000	0.000	0.000
255	A	319	LEU	0	-0.040	-0.001	13.638	1.011	1.011	0.000	0.000	0.000	0.000
256	A	320	VAL	0	-0.042	-0.042	11.841	0.582	0.582	0.000	0.000	0.000	0.000
257	A	321	PRO	0	-0.013	-0.009	12.330	-0.973	-0.973	0.000	0.000	0.000	0.000
258	A	322	ASP	-1	-0.825	-0.919	8.765	-28.347	-28.347	0.000	0.000	0.000	0.000
259	A	323	TRP	0	0.068	0.031	9.006	-2.391	-2.391	0.000	0.000	0.000	0.000
260	A	324	LEU	0	-0.031	-0.006	10.403	-1.113	-1.113	0.000	0.000	0.000	0.000
261	A	325	PHE	0	0.037	0.013	3.707	-1.183	-0.680	0.005	-0.072	-0.435	0.000
262	A	326	VAL	0	0.040	0.015	5.861	-3.798	-3.798	0.000	0.000	0.000	0.000
263	A	327	ALA	0	-0.033	-0.013	6.920	-1.179	-1.179	0.000	0.000	0.000	0.000
264	A	328	PHE	0	0.018	-0.004	7.638	-0.068	-0.068	0.000	0.000	0.000	0.000
265	A	329	ASN	0	0.017	-0.004	1.788	-33.948	-41.295	22.880	-7.856	-7.679	-0.035
266	A	330	TRP	0	-0.001	0.013	4.911	-0.144	0.012	-0.001	-0.003	-0.152	0.000
267	A	331	LEU	0	-0.074	-0.024	7.619	2.473	2.473	0.000	0.000	0.000	0.000
268	A	332	GLY	0	0.050	0.007	5.685	1.965	1.965	0.000	0.000	0.000	0.000
269	A	333	TYR	0	-0.057	-0.067	2.119	4.569	7.903	1.608	-1.847	-3.095	-0.007
270	A	334	ALA	0	-0.015	0.003	6.819	2.715	2.715	0.000	0.000	0.000	0.000
271	A	335	ASN	0	0.062	-0.017	9.178	3.278	3.278	0.000	0.000	0.000	0.000
272	A	336	SER	0	-0.015	0.011	8.835	0.545	0.545	0.000	0.000	0.000	0.000
273	A	337	ALA	0	0.012	0.008	10.972	1.414	1.414	0.000	0.000	0.000	0.000
274	A	338	MET	0	-0.060	-0.011	12.129	1.743	1.743	0.000	0.000	0.000	0.000
275	A	339	ASN	0	0.033	0.015	13.699	1.545	1.545	0.000	0.000	0.000	0.000
276	A	340	PRO	0	0.030	0.019	16.657	1.074	1.074	0.000	0.000	0.000	0.000
277	A	341	ILE	0	0.039	0.027	18.140	0.914	0.914	0.000	0.000	0.000	0.000
278	A	342	ILE	0	0.000	0.001	17.300	0.937	0.937	0.000	0.000	0.000	0.000
279	A	343	TYR	0	-0.008	-0.017	18.073	0.697	0.697	0.000	0.000	0.000	0.000
280	A	344	CYS	0	-0.022	-0.004	23.013	0.740	0.740	0.000	0.000	0.000	0.000
281	A	345	ARG	1	0.887	0.944	23.970	11.545	11.545	0.000	0.000	0.000	0.000
282	A	346	SER	0	-0.039	-0.013	26.607	0.593	0.593	0.000	0.000	0.000	0.000
283	A	347	PRO	0	-0.031	-0.038	28.454	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	348	ASP	-1	-0.911	-0.950	30.289	-8.990	-8.990	0.000	0.000	0.000	0.000
285	A	349	PHE	0	0.052	0.028	23.835	0.170	0.170	0.000	0.000	0.000	0.000
286	A	350	ARG	1	0.960	0.988	28.014	9.885	9.885	0.000	0.000	0.000	0.000
287	A	351	LYS	1	0.910	0.947	29.459	8.526	8.526	0.000	0.000	0.000	0.000
288	A	352	ALA	0	0.010	0.006	28.663	0.196	0.196	0.000	0.000	0.000	0.000
289	A	353	PHE	0	0.038	0.001	23.148	-0.032	-0.032	0.000	0.000	0.000	0.000
290	A	354	LYS	1	0.949	0.978	28.305	9.215	9.215	0.000	0.000	0.000	0.000
291	A	355	ARG	1	0.939	0.964	31.649	8.970	8.970	0.000	0.000	0.000	0.000
292	A	356	LEU	0	-0.020	-0.011	26.686	0.130	0.130	0.000	0.000	0.000	0.000
293	A	357	LEU	0	-0.033	-0.011	26.487	-0.085	-0.085	0.000	0.000	0.000	0.000
294	A	358	ALA	0	-0.041	0.001	30.427	0.091	0.091	0.000	0.000	0.000	0.000
295	A	359	PHE	-1	-0.942	-0.960	30.608	-8.175	-8.175	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #296(A:400:CAU)