FMO DATABASE

FMODB ID: PKK93

Calculation Name: 2YCW-B-Xray44

Preferred Name:

Target Type:

Ligand Name: hega-10

ligand 3-letter code: 2CV

PDB ID: 2YCW

Chain ID: B

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	-4301465.306042
FMO2-HF: Nuclear repulsion	4181044.456717
FMO2-HF: Total energy	-120420.849325
FMO2-MP2: Total energy	-120765.644859

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.
-213.811	-201.684	116.730	-50.307	-78.551	0.206

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

Summations of interaction energy for fragment #296(B: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.
-213.811	-201.684	116.73	-50.307	-78.551	-0.206

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.794 / q_NPA : 0.853

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	B	33	ALA	0	0.015	0.000	25.806	0.049	0.049	0.000	0.000	0.000	0.000
2	B	34	GLU	-1	-0.905	-0.973	25.141	-11.037	-11.037	0.000	0.000	0.000	0.000
3	B	35	LEU	0	0.014	0.022	25.713	-0.136	-0.136	0.000	0.000	0.000	0.000
4	B	36	LEU	0	-0.014	-0.013	23.298	-0.202	-0.202	0.000	0.000	0.000	0.000
5	B	37	SER	0	0.018	0.009	21.039	-0.692	-0.692	0.000	0.000	0.000	0.000
6	B	38	GLN	0	0.041	0.007	20.965	-0.256	-0.256	0.000	0.000	0.000	0.000
7	B	39	GLN	0	-0.030	0.003	22.464	-0.230	-0.230	0.000	0.000	0.000	0.000
8	B	40	TRP	0	0.000	0.007	13.096	-0.105	-0.105	0.000	0.000	0.000	0.000
9	B	41	GLU	-1	-0.872	-0.934	17.265	-16.008	-16.008	0.000	0.000	0.000	0.000
10	B	42	ALA	0	0.007	0.029	17.663	-0.744	-0.744	0.000	0.000	0.000	0.000
11	B	43	GLY	0	-0.005	-0.006	20.068	0.012	0.012	0.000	0.000	0.000	0.000
12	B	44	MET	0	0.001	0.000	13.581	-0.331	-0.331	0.000	0.000	0.000	0.000
13	B	45	SER	0	-0.077	-0.083	15.361	-1.150	-1.150	0.000	0.000	0.000	0.000
14	B	46	LEU	0	-0.016	0.008	16.528	0.236	0.236	0.000	0.000	0.000	0.000
15	B	47	LEU	0	0.036	0.006	15.103	-0.038	-0.038	0.000	0.000	0.000	0.000
16	B	48	MET	0	-0.017	0.008	9.716	-0.162	-0.162	0.000	0.000	0.000	0.000
17	B	49	ALA	0	0.024	0.009	13.848	-0.504	-0.504	0.000	0.000	0.000	0.000
18	B	50	LEU	0	-0.027	0.000	16.683	0.448	0.448	0.000	0.000	0.000	0.000
19	B	51	VAL	0	-0.002	-0.015	12.209	0.353	0.353	0.000	0.000	0.000	0.000
20	B	52	VAL	0	0.040	0.032	13.128	0.023	0.023	0.000	0.000	0.000	0.000
21	B	53	LEU	0	-0.009	0.015	14.637	0.406	0.406	0.000	0.000	0.000	0.000
22	B	54	LEU	0	-0.010	-0.019	16.408	0.513	0.513	0.000	0.000	0.000	0.000
23	B	55	ILE	0	-0.017	-0.006	10.525	0.501	0.501	0.000	0.000	0.000	0.000
24	B	56	VAL	0	0.035	0.019	14.746	0.597	0.597	0.000	0.000	0.000	0.000
25	B	57	ALA	0	-0.005	0.008	16.585	0.696	0.696	0.000	0.000	0.000	0.000
26	B	58	GLY	0	0.042	0.017	18.568	0.589	0.589	0.000	0.000	0.000	0.000
27	B	59	ASN	0	-0.030	-0.056	14.264	0.996	0.996	0.000	0.000	0.000	0.000
28	B	60	VAL	0	0.019	0.017	17.919	0.523	0.523	0.000	0.000	0.000	0.000
29	B	61	LEU	0	-0.008	-0.003	20.440	0.770	0.770	0.000	0.000	0.000	0.000
30	B	62	VAL	0	-0.054	-0.031	19.578	0.683	0.683	0.000	0.000	0.000	0.000
31	B	63	ILE	0	0.015	0.007	18.193	0.541	0.541	0.000	0.000	0.000	0.000
32	B	64	ALA	0	0.030	0.024	22.128	0.506	0.506	0.000	0.000	0.000	0.000
33	B	65	ALA	0	-0.031	0.007	25.079	0.540	0.540	0.000	0.000	0.000	0.000
34	B	66	ILE	0	-0.052	-0.018	22.818	0.424	0.424	0.000	0.000	0.000	0.000
35	B	67	GLY	0	-0.045	-0.030	25.969	0.409	0.409	0.000	0.000	0.000	0.000
36	B	68	SER	0	-0.017	-0.025	27.606	0.394	0.394	0.000	0.000	0.000	0.000
37	B	69	THR	0	-0.044	-0.039	30.291	0.238	0.238	0.000	0.000	0.000	0.000
38	B	70	GLN	0	0.019	0.026	31.234	0.001	0.001	0.000	0.000	0.000	0.000
39	B	71	ARG	1	0.923	0.956	32.653	8.436	8.436	0.000	0.000	0.000	0.000
40	B	72	LEU	0	-0.033	-0.002	27.517	0.009	0.009	0.000	0.000	0.000	0.000
41	B	73	GLN	0	0.037	0.026	27.314	-0.112	-0.112	0.000	0.000	0.000	0.000
42	B	74	THR	0	-0.017	-0.020	26.499	0.087	0.087	0.000	0.000	0.000	0.000
43	B	75	LEU	0	0.044	0.016	24.935	-0.175	-0.175	0.000	0.000	0.000	0.000
44	B	76	THR	0	0.036	0.022	21.341	-0.175	-0.175	0.000	0.000	0.000	0.000
45	B	77	ASN	0	-0.016	-0.025	21.179	-0.727	-0.727	0.000	0.000	0.000	0.000
46	B	78	LEU	0	0.015	0.008	21.881	-0.214	-0.214	0.000	0.000	0.000	0.000
47	B	79	PHE	0	-0.009	0.004	17.361	-0.434	-0.434	0.000	0.000	0.000	0.000
48	B	80	ILE	0	-0.013	0.005	16.964	-0.701	-0.701	0.000	0.000	0.000	0.000
49	B	81	THR	0	0.007	0.002	18.051	-0.355	-0.355	0.000	0.000	0.000	0.000
50	B	82	SER	0	0.009	0.019	14.332	-0.643	-0.643	0.000	0.000	0.000	0.000
51	B	83	LEU	0	0.002	-0.012	12.209	-0.639	-0.639	0.000	0.000	0.000	0.000
52	B	84	ALA	0	0.042	0.020	13.381	-1.100	-1.100	0.000	0.000	0.000	0.000
53	B	85	CYS	0	-0.075	-0.047	14.955	0.261	0.261	0.000	0.000	0.000	0.000
54	B	86	ALA	0	0.017	0.021	9.692	-0.813	-0.813	0.000	0.000	0.000	0.000
55	B	87	ASP	-1	-0.850	-0.935	10.029	-24.375	-24.375	0.000	0.000	0.000	0.000
56	B	88	LEU	0	-0.034	-0.019	11.076	-0.719	-0.719	0.000	0.000	0.000	0.000
57	B	89	VAL	0	0.001	-0.007	9.489	0.221	0.221	0.000	0.000	0.000	0.000
58	B	90	VAL	0	0.033	0.008	6.402	-1.323	-1.323	0.000	0.000	0.000	0.000
59	B	91	GLY	0	-0.003	-0.008	8.544	-1.319	-1.319	0.000	0.000	0.000	0.000
60	B	92	LEU	0	-0.018	-0.018	11.487	0.940	0.940	0.000	0.000	0.000	0.000
61	B	93	LEU	0	-0.034	-0.008	10.174	0.882	0.882	0.000	0.000	0.000	0.000
62	B	94	VAL	0	0.009	0.024	4.265	-0.167	-0.034	-0.001	-0.011	-0.120	0.000
63	B	95	VAL	0	0.053	0.030	6.973	-1.642	-1.642	0.000	0.000	0.000	0.000
64	B	96	PRO	0	-0.005	0.002	8.637	0.190	0.190	0.000	0.000	0.000	0.000
65	B	97	PHE	0	0.030	0.015	7.992	1.525	1.525	0.000	0.000	0.000	0.000
66	B	98	GLY	0	0.064	0.031	5.539	-0.440	-0.440	0.000	0.000	0.000	0.000
67	B	99	ALA	0	-0.027	-0.020	6.135	0.992	0.992	0.000	0.000	0.000	0.000
68	B	100	THR	0	-0.134	-0.063	9.497	1.371	1.371	0.000	0.000	0.000	0.000
69	B	101	LEU	0	0.021	0.029	4.909	0.844	0.844	0.000	0.000	0.000	0.000
70	B	102	VAL	0	0.007	0.003	7.046	0.939	0.939	0.000	0.000	0.000	0.000
71	B	103	VAL	0	-0.043	-0.028	9.357	1.800	1.800	0.000	0.000	0.000	0.000
72	B	104	ARG	1	0.954	0.967	12.572	17.588	17.588	0.000	0.000	0.000	0.000
73	B	105	GLY	0	-0.002	0.028	11.581	1.049	1.049	0.000	0.000	0.000	0.000
74	B	106	THR	0	-0.009	-0.005	10.794	-0.372	-0.372	0.000	0.000	0.000	0.000
75	B	107	TRP	0	-0.056	-0.020	6.927	-1.905	-1.905	0.000	0.000	0.000	0.000
76	B	108	LEU	0	0.019	-0.014	10.375	1.642	1.642	0.000	0.000	0.000	0.000
77	B	109	TRP	0	-0.035	-0.020	10.663	2.140	2.140	0.000	0.000	0.000	0.000
78	B	110	GLY	0	0.030	0.026	13.440	0.521	0.521	0.000	0.000	0.000	0.000
79	B	111	SER	0	0.099	0.022	11.277	-1.078	-1.078	0.000	0.000	0.000	0.000
80	B	112	PHE	0	0.008	0.013	10.821	-1.255	-1.255	0.000	0.000	0.000	0.000
81	B	113	LEU	0	0.015	-0.011	10.738	-1.294	-1.294	0.000	0.000	0.000	0.000
82	B	199	CYS	0	-0.036	0.010	5.681	-3.579	-3.477	-0.002	-0.003	-0.098	0.000
83	B	115	GLU	-1	-0.828	-0.912	6.022	-28.215	-28.215	0.000	0.000	0.000	0.000
84	B	116	LEU	0	-0.020	-0.007	7.243	-2.612	-2.612	0.000	0.000	0.000	0.000
85	B	117	TRP	0	-0.019	-0.022	2.315	-5.904	-4.763	2.304	-0.855	-2.590	-0.009
86	B	118	THR	0	0.026	-0.013	2.320	-7.504	-7.232	1.803	-0.431	-1.644	-0.001
87	B	119	SER	0	0.002	-0.002	3.914	-3.926	-3.698	0.002	0.017	-0.247	0.000
88	B	120	LEU	0	-0.023	-0.012	6.634	-0.011	-0.011	0.000	0.000	0.000	0.000
89	B	121	ASP	-1	-0.752	-0.802	1.530	-143.695	-159.452	46.459	-19.310	-11.393	-0.171
90	B	122	VAL	0	0.029	0.012	2.580	-6.651	-2.814	5.339	-2.562	-6.614	0.007
91	B	123	LEU	0	-0.058	-0.022	3.380	3.503	4.265	0.055	0.149	-0.966	-0.002
92	B	124	CYS	0	-0.050	-0.027	6.079	4.235	4.235	0.000	0.000	0.000	0.000
93	B	125	VAL	0	-0.001	0.009	2.240	2.022	3.304	3.220	-1.165	-3.337	-0.001
94	B	126	THR	0	0.052	0.041	2.572	2.644	3.829	0.139	-0.485	-0.839	-0.003
95	B	127	ALA	0	0.058	0.035	4.481	2.746	2.800	0.000	-0.018	-0.035	0.000
96	B	128	SER	0	-0.054	-0.018	7.498	3.140	3.140	0.000	0.000	0.000	0.000
97	B	129	ILE	0	-0.014	0.003	5.924	2.285	2.285	0.000	0.000	0.000	0.000
98	B	130	GLU	-1	-0.814	-0.913	7.900	-19.615	-19.615	0.000	0.000	0.000	0.000
99	B	131	THR	0	-0.046	-0.029	10.057	1.994	1.994	0.000	0.000	0.000	0.000
100	B	132	LEU	0	-0.032	-0.032	11.261	1.491	1.491	0.000	0.000	0.000	0.000
101	B	133	CYS	0	-0.033	0.004	11.918	1.259	1.259	0.000	0.000	0.000	0.000
102	B	134	VAL	0	0.017	0.009	13.834	1.109	1.109	0.000	0.000	0.000	0.000
103	B	135	ILE	0	-0.041	-0.016	15.900	0.947	0.947	0.000	0.000	0.000	0.000
104	B	136	ALA	0	0.006	0.009	16.934	0.722	0.722	0.000	0.000	0.000	0.000
105	B	137	ILE	0	0.027	-0.002	17.088	0.746	0.746	0.000	0.000	0.000	0.000
106	B	138	ASP	-1	-0.783	-0.896	19.879	-10.674	-10.674	0.000	0.000	0.000	0.000
107	B	139	ARG	1	0.816	0.901	21.717	11.299	11.299	0.000	0.000	0.000	0.000
108	B	140	TYR	0	0.047	0.014	22.826	0.471	0.471	0.000	0.000	0.000	0.000
109	B	141	LEU	0	0.004	0.008	23.810	0.455	0.455	0.000	0.000	0.000	0.000
110	B	142	ALA	0	-0.035	-0.018	26.103	0.379	0.379	0.000	0.000	0.000	0.000
111	B	143	ILE	0	-0.063	-0.019	27.615	0.277	0.277	0.000	0.000	0.000	0.000
112	B	144	THR	0	0.008	-0.008	28.054	0.295	0.295	0.000	0.000	0.000	0.000
113	B	145	SER	0	-0.025	-0.005	29.978	0.360	0.360	0.000	0.000	0.000	0.000
114	B	146	PRO	0	0.011	0.024	31.294	-0.091	-0.091	0.000	0.000	0.000	0.000
115	B	147	PHE	0	-0.080	-0.058	32.416	0.057	0.057	0.000	0.000	0.000	0.000
116	B	148	ARG	1	1.027	1.004	31.388	7.892	7.892	0.000	0.000	0.000	0.000
117	B	149	TYR	0	-0.005	-0.003	24.756	0.049	0.049	0.000	0.000	0.000	0.000
118	B	150	GLN	0	-0.002	-0.008	29.850	-0.110	-0.110	0.000	0.000	0.000	0.000
119	B	151	SER	0	0.000	0.014	32.099	0.019	0.019	0.000	0.000	0.000	0.000
120	B	152	LEU	0	-0.046	-0.013	28.776	-0.030	-0.030	0.000	0.000	0.000	0.000
121	B	153	MET	0	-0.019	-0.001	23.638	-0.260	-0.260	0.000	0.000	0.000	0.000
122	B	154	THR	0	0.055	0.038	27.756	0.062	0.062	0.000	0.000	0.000	0.000
123	B	155	ARG	1	1.013	0.979	26.394	9.310	9.310	0.000	0.000	0.000	0.000
124	B	156	ALA	0	0.001	0.001	25.588	-0.344	-0.344	0.000	0.000	0.000	0.000
125	B	157	ARG	1	0.927	0.960	25.178	8.897	8.897	0.000	0.000	0.000	0.000
126	B	158	ALA	0	0.029	0.008	22.240	-0.341	-0.341	0.000	0.000	0.000	0.000
127	B	159	LYS	1	0.988	0.988	20.661	10.586	10.586	0.000	0.000	0.000	0.000
128	B	160	VAL	0	0.045	0.037	20.241	-0.483	-0.483	0.000	0.000	0.000	0.000
129	B	161	ILE	0	-0.011	0.004	17.317	-0.338	-0.338	0.000	0.000	0.000	0.000
130	B	162	ILE	0	-0.003	0.005	16.006	-0.491	-0.491	0.000	0.000	0.000	0.000
131	B	163	CYS	0	0.016	-0.006	15.374	-0.736	-0.736	0.000	0.000	0.000	0.000
132	B	164	THR	0	-0.037	-0.007	15.780	-0.439	-0.439	0.000	0.000	0.000	0.000
133	B	165	VAL	0	-0.010	-0.021	11.145	-0.330	-0.330	0.000	0.000	0.000	0.000
134	B	166	TRP	0	0.015	0.010	10.860	-1.348	-1.348	0.000	0.000	0.000	0.000
135	B	167	ALA	0	-0.018	-0.003	11.597	-0.949	-0.949	0.000	0.000	0.000	0.000
136	B	168	ILE	0	0.000	-0.002	9.837	-0.267	-0.267	0.000	0.000	0.000	0.000
137	B	169	SER	0	0.035	0.011	7.507	-0.917	-0.917	0.000	0.000	0.000	0.000
138	B	170	ALA	0	-0.015	-0.018	8.016	-1.698	-1.698	0.000	0.000	0.000	0.000
139	B	171	LEU	0	-0.030	-0.006	10.068	-0.947	-0.947	0.000	0.000	0.000	0.000
140	B	172	VAL	0	0.033	-0.005	5.227	0.119	0.119	0.000	0.000	0.000	0.000
141	B	173	SER	0	-0.051	-0.027	5.619	-1.718	-1.718	0.000	0.000	0.000	0.000
142	B	174	PHE	0	0.027	-0.006	6.552	-0.993	-0.993	0.000	0.000	0.000	0.000
143	B	175	LEU	0	-0.011	0.008	10.113	0.188	0.188	0.000	0.000	0.000	0.000
144	B	176	PRO	0	0.015	0.009	7.546	0.567	0.567	0.000	0.000	0.000	0.000
145	B	177	ILE	0	-0.014	-0.011	5.822	0.135	0.135	0.000	0.000	0.000	0.000
146	B	178	MET	0	0.008	0.008	9.691	0.924	0.924	0.000	0.000	0.000	0.000
147	B	179	MET	0	-0.079	-0.026	12.613	1.182	1.182	0.000	0.000	0.000	0.000
148	B	180	HIS	0	-0.008	-0.014	11.351	0.077	0.077	0.000	0.000	0.000	0.000
149	B	181	TRP	0	0.007	-0.003	9.335	0.108	0.108	0.000	0.000	0.000	0.000
150	B	182	TRP	0	-0.025	-0.002	5.890	-0.384	-0.384	0.000	0.000	0.000	0.000
151	B	183	ARG	1	0.923	0.996	7.063	20.408	20.408	0.000	0.000	0.000	0.000
152	B	184	ASP	-1	-0.853	-0.913	8.914	-18.976	-18.976	0.000	0.000	0.000	0.000
153	B	185	GLU	-1	-0.907	-0.971	10.629	-15.331	-15.331	0.000	0.000	0.000	0.000
154	B	186	ASP	-1	-0.952	-0.976	12.081	-16.714	-16.714	0.000	0.000	0.000	0.000
155	B	187	PRO	0	0.023	0.011	14.042	-0.371	-0.371	0.000	0.000	0.000	0.000
156	B	188	GLN	0	-0.020	-0.003	12.474	-0.940	-0.940	0.000	0.000	0.000	0.000
157	B	189	ALA	0	0.039	0.011	9.859	-0.552	-0.552	0.000	0.000	0.000	0.000
158	B	190	LEU	0	0.010	0.005	11.740	-0.385	-0.385	0.000	0.000	0.000	0.000
159	B	191	LYS	1	0.946	0.972	15.009	16.093	16.093	0.000	0.000	0.000	0.000
160	B	198	CYS	0	-0.054	-0.011	9.348	-2.098	-2.098	0.000	0.000	0.000	0.000
161	B	193	TYR	0	-0.017	-0.019	8.503	0.012	0.012	0.000	0.000	0.000	0.000
162	B	194	GLN	0	-0.097	-0.034	12.618	1.075	1.075	0.000	0.000	0.000	0.000
163	B	195	ASP	-1	-0.871	-0.930	13.351	-17.704	-17.704	0.000	0.000	0.000	0.000
164	B	196	PRO	0	-0.031	-0.022	12.753	-1.230	-1.230	0.000	0.000	0.000	0.000
165	B	197	GLY	0	-0.024	0.000	12.519	-0.807	-0.807	0.000	0.000	0.000	0.000
166	B	200	ASP	-1	-0.846	-0.934	4.300	-38.012	-37.825	0.000	-0.025	-0.161	0.000
167	B	201	PHE	0	-0.065	-0.038	2.472	-4.375	-0.609	4.155	-1.437	-6.483	0.004
168	B	202	VAL	0	0.028	0.010	4.156	-0.465	-0.147	0.000	-0.050	-0.268	0.000
169	B	203	THR	0	0.000	-0.006	2.771	-3.152	-1.072	0.778	-0.882	-1.976	-0.008
170	B	204	ASN	0	-0.062	-0.045	4.874	0.201	0.275	-0.001	-0.005	-0.069	0.000
171	B	205	ARG	1	1.006	0.976	5.679	15.447	15.447	0.000	0.000	0.000	0.000
172	B	206	ALA	0	0.007	0.017	6.680	-0.516	-0.516	0.000	0.000	0.000	0.000
173	B	207	TYR	0	0.052	0.023	2.489	-4.317	-2.377	2.089	-0.894	-3.135	0.003
174	B	208	ALA	0	0.034	0.026	2.073	-5.684	-4.504	2.355	-1.826	-1.709	-0.004
175	B	209	ILE	0	0.031	0.026	3.107	0.067	-0.261	0.010	0.733	-0.416	-0.002
176	B	210	ALA	0	0.000	-0.004	6.063	0.154	0.154	0.000	0.000	0.000	0.000
177	B	211	SER	0	-0.011	0.001	1.958	-5.422	-2.865	2.924	-2.444	-3.038	-0.009
178	B	212	SER	0	-0.004	-0.012	2.971	-3.691	-0.485	0.443	-1.133	-2.516	-0.006
179	B	213	ILE	0	-0.023	-0.018	3.848	1.923	2.273	0.011	-0.054	-0.307	0.000
180	B	214	ILE	0	-0.038	-0.027	5.753	1.345	1.345	0.000	0.000	0.000	0.000
181	B	215	SER	0	-0.007	-0.020	2.133	-0.430	0.457	2.232	-1.228	-1.892	0.002
182	B	216	PHE	0	0.028	0.013	4.181	0.604	1.054	0.000	-0.061	-0.388	0.000
183	B	217	TYR	0	-0.002	-0.026	5.840	1.970	1.970	0.000	0.000	0.000	0.000
184	B	218	ILE	0	0.022	0.019	8.844	1.410	1.410	0.000	0.000	0.000	0.000
185	B	219	PRO	0	0.037	0.025	7.559	1.464	1.464	0.000	0.000	0.000	0.000
186	B	220	LEU	0	0.031	0.022	9.735	1.072	1.072	0.000	0.000	0.000	0.000
187	B	221	LEU	0	0.011	0.002	11.361	1.074	1.074	0.000	0.000	0.000	0.000
188	B	222	ILE	0	-0.022	-0.006	13.306	0.993	0.993	0.000	0.000	0.000	0.000
189	B	223	MET	0	-0.011	-0.004	13.364	0.686	0.686	0.000	0.000	0.000	0.000
190	B	224	ILE	0	0.009	0.012	14.607	0.782	0.782	0.000	0.000	0.000	0.000
191	B	225	PHE	0	-0.020	-0.008	17.172	0.905	0.905	0.000	0.000	0.000	0.000
192	B	226	VAL	0	-0.004	-0.011	18.418	0.639	0.639	0.000	0.000	0.000	0.000
193	B	227	ALA	0	0.020	0.009	18.738	0.568	0.568	0.000	0.000	0.000	0.000
194	B	228	LEU	0	-0.013	-0.013	20.557	0.587	0.587	0.000	0.000	0.000	0.000
195	B	229	ARG	1	0.908	0.960	23.027	10.169	10.169	0.000	0.000	0.000	0.000
196	B	230	VAL	0	0.026	0.014	22.726	0.419	0.419	0.000	0.000	0.000	0.000
197	B	231	TYR	0	-0.049	-0.014	24.675	0.394	0.394	0.000	0.000	0.000	0.000
198	B	232	ARG	1	0.930	0.952	26.180	10.156	10.156	0.000	0.000	0.000	0.000
199	B	233	GLU	-1	-0.869	-0.942	28.521	-8.221	-8.221	0.000	0.000	0.000	0.000
200	B	234	ALA	0	0.005	0.020	28.596	0.256	0.256	0.000	0.000	0.000	0.000
201	B	235	LYS	1	0.907	0.956	30.435	8.610	8.610	0.000	0.000	0.000	0.000
202	B	236	GLU	-1	-0.898	-0.968	32.642	-7.713	-7.713	0.000	0.000	0.000	0.000
203	B	237	GLN	0	0.017	0.008	32.075	0.059	0.059	0.000	0.000	0.000	0.000
204	B	238	ILE	0	-0.042	-0.027	34.748	0.207	0.207	0.000	0.000	0.000	0.000
205	B	239	ARG	1	0.922	0.959	36.586	7.598	7.598	0.000	0.000	0.000	0.000
206	B	240	LYS	1	0.926	0.979	38.354	7.251	7.251	0.000	0.000	0.000	0.000
207	B	241	ILE	0	-0.027	0.002	37.802	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	242	ASP	-1	-0.933	-0.989	41.356	-6.407	-6.407	0.000	0.000	0.000	0.000
209	B	243	ARG	1	0.965	1.013	44.414	6.010	6.010	0.000	0.000	0.000	0.000
210	B	272	ALA	0	-0.010	-0.003	43.700	-0.009	-0.009	0.000	0.000	0.000	0.000
211	B	273	SER	0	0.048	0.023	45.212	0.014	0.014	0.000	0.000	0.000	0.000
212	B	274	LYS	1	0.967	0.959	44.191	6.568	6.568	0.000	0.000	0.000	0.000
213	B	275	ARG	1	0.976	0.971	43.411	6.174	6.174	0.000	0.000	0.000	0.000
214	B	276	LYS	1	1.029	1.026	40.527	6.547	6.547	0.000	0.000	0.000	0.000
215	B	279	ARG	1	1.040	1.017	39.084	6.839	6.839	0.000	0.000	0.000	0.000
216	B	280	VAL	0	-0.014	-0.003	38.827	-0.159	-0.159	0.000	0.000	0.000	0.000
217	B	281	MET	0	-0.004	-0.012	36.585	-0.195	-0.195	0.000	0.000	0.000	0.000
218	B	282	LEU	0	0.123	0.068	33.919	-0.184	-0.184	0.000	0.000	0.000	0.000
219	B	283	MET	0	-0.037	0.000	33.477	-0.273	-0.273	0.000	0.000	0.000	0.000
220	B	284	ARG	1	0.900	0.938	33.113	8.115	8.115	0.000	0.000	0.000	0.000
221	B	285	GLU	-1	-0.894	-0.939	30.286	-9.034	-9.034	0.000	0.000	0.000	0.000
222	B	286	HIS	0	0.031	0.004	28.837	-0.385	-0.385	0.000	0.000	0.000	0.000
223	B	287	LYS	1	0.906	0.966	28.840	8.691	8.691	0.000	0.000	0.000	0.000
224	B	288	ALA	0	0.023	0.007	26.239	-0.339	-0.339	0.000	0.000	0.000	0.000
225	B	289	LEU	0	0.053	0.030	24.561	-0.433	-0.433	0.000	0.000	0.000	0.000
226	B	290	LYS	1	0.952	0.985	23.613	9.904	9.904	0.000	0.000	0.000	0.000
227	B	291	THR	0	-0.047	-0.035	22.478	-0.279	-0.279	0.000	0.000	0.000	0.000
228	B	292	LEU	0	0.033	0.024	19.834	-0.460	-0.460	0.000	0.000	0.000	0.000
229	B	293	GLY	0	0.030	0.009	19.140	-0.520	-0.520	0.000	0.000	0.000	0.000
230	B	294	ILE	0	-0.054	-0.038	19.296	-0.169	-0.169	0.000	0.000	0.000	0.000
231	B	295	ILE	0	-0.011	0.006	15.716	-0.348	-0.348	0.000	0.000	0.000	0.000
232	B	296	MET	0	-0.005	0.014	14.826	-0.649	-0.649	0.000	0.000	0.000	0.000
233	B	297	GLY	0	0.012	0.010	14.635	-0.787	-0.787	0.000	0.000	0.000	0.000
234	B	298	VAL	0	-0.003	-0.008	13.721	-0.146	-0.146	0.000	0.000	0.000	0.000
235	B	299	PHE	0	0.079	0.047	6.980	-0.472	-0.472	0.000	0.000	0.000	0.000
236	B	300	THR	0	-0.046	-0.036	10.276	-1.179	-1.179	0.000	0.000	0.000	0.000
237	B	301	LEU	0	-0.033	-0.019	11.352	-0.667	-0.667	0.000	0.000	0.000	0.000
238	B	302	CYS	0	-0.047	-0.017	9.786	0.022	0.022	0.000	0.000	0.000	0.000
239	B	303	TRP	0	0.068	0.043	2.608	-5.428	-2.803	1.215	-1.119	-2.721	0.007
240	B	304	LEU	0	-0.041	-0.009	7.670	-0.675	-0.675	0.000	0.000	0.000	0.000
241	B	305	PRO	0	-0.007	0.006	9.873	0.057	0.057	0.000	0.000	0.000	0.000
242	B	306	PHE	0	0.072	0.038	2.486	-4.383	-0.582	1.470	-1.193	-4.078	-0.004
243	B	307	PHE	0	0.037	0.007	2.595	-5.247	-2.428	3.976	-1.258	-5.538	0.017
244	B	308	LEU	0	-0.056	-0.018	7.642	0.992	0.992	0.000	0.000	0.000	0.000
245	B	309	VAL	0	0.010	0.006	7.685	0.896	0.896	0.000	0.000	0.000	0.000
246	B	310	ASN	0	-0.037	-0.021	2.139	-3.502	-5.186	8.749	-2.418	-4.647	0.018
247	B	311	ILE	0	0.008	0.007	6.403	0.294	0.294	0.000	0.000	0.000	0.000
248	B	312	VAL	0	-0.014	-0.011	8.600	0.897	0.897	0.000	0.000	0.000	0.000
249	B	313	ASN	0	-0.005	-0.010	6.064	2.352	2.352	0.000	0.000	0.000	0.000
250	B	314	VAL	0	-0.057	-0.013	6.534	0.104	0.104	0.000	0.000	0.000	0.000
251	B	315	PHE	0	-0.078	-0.054	8.831	0.749	0.749	0.000	0.000	0.000	0.000
252	B	316	ASN	0	-0.031	-0.018	11.994	0.765	0.765	0.000	0.000	0.000	0.000
253	B	317	ARG	1	0.986	1.005	7.473	21.133	21.133	0.000	0.000	0.000	0.000
254	B	318	ASP	-1	-0.904	-0.941	12.126	-16.469	-16.469	0.000	0.000	0.000	0.000
255	B	319	LEU	0	-0.039	0.001	13.600	1.013	1.013	0.000	0.000	0.000	0.000
256	B	320	VAL	0	-0.043	-0.044	11.819	0.577	0.577	0.000	0.000	0.000	0.000
257	B	321	PRO	0	-0.013	-0.008	12.316	-0.975	-0.975	0.000	0.000	0.000	0.000
258	B	322	ASP	-1	-0.824	-0.915	8.775	-28.370	-28.370	0.000	0.000	0.000	0.000
259	B	323	TRP	0	0.063	0.025	9.064	-2.429	-2.429	0.000	0.000	0.000	0.000
260	B	324	LEU	0	-0.025	-0.003	10.236	-1.163	-1.163	0.000	0.000	0.000	0.000
261	B	325	PHE	0	0.039	0.015	3.761	-0.861	-0.457	0.002	-0.045	-0.360	0.000
262	B	326	VAL	0	0.030	0.010	5.344	-3.592	-3.592	0.000	0.000	0.000	0.000
263	B	327	ALA	0	-0.029	-0.012	6.687	-1.257	-1.257	0.000	0.000	0.000	0.000
264	B	328	PHE	0	0.032	0.002	7.789	-0.028	-0.028	0.000	0.000	0.000	0.000
265	B	329	ASN	0	0.010	0.004	1.776	-34.252	-43.546	25.087	-8.288	-7.504	-0.034
266	B	330	TRP	0	-0.005	0.006	5.010	-0.103	0.046	-0.001	-0.003	-0.145	0.000
267	B	331	LEU	0	-0.077	-0.027	7.627	2.403	2.403	0.000	0.000	0.000	0.000
268	B	332	GLY	0	0.047	0.003	5.686	1.908	1.908	0.000	0.000	0.000	0.000
269	B	333	TYR	0	-0.058	-0.068	2.032	4.427	7.828	1.918	-2.003	-3.317	-0.010
270	B	334	ALA	0	-0.005	0.009	6.843	2.690	2.690	0.000	0.000	0.000	0.000
271	B	335	ASN	0	0.056	-0.014	9.321	3.325	3.325	0.000	0.000	0.000	0.000
272	B	336	SER	0	-0.005	0.015	8.779	0.575	0.575	0.000	0.000	0.000	0.000
273	B	337	ALA	0	0.005	0.002	10.956	1.447	1.447	0.000	0.000	0.000	0.000
274	B	338	MET	0	-0.060	-0.013	12.133	1.748	1.748	0.000	0.000	0.000	0.000
275	B	339	ASN	0	0.040	0.019	13.863	1.526	1.526	0.000	0.000	0.000	0.000
276	B	340	PRO	0	0.036	0.024	16.674	1.099	1.099	0.000	0.000	0.000	0.000
277	B	341	ILE	0	0.022	0.017	18.197	0.927	0.927	0.000	0.000	0.000	0.000
278	B	342	ILE	0	0.000	-0.001	17.426	0.930	0.930	0.000	0.000	0.000	0.000
279	B	343	TYR	0	0.026	-0.001	18.144	0.683	0.683	0.000	0.000	0.000	0.000
280	B	344	CYS	0	-0.029	-0.003	23.143	0.782	0.782	0.000	0.000	0.000	0.000
281	B	345	ARG	1	0.863	0.934	24.102	11.564	11.564	0.000	0.000	0.000	0.000
282	B	346	SER	0	-0.033	-0.013	26.754	0.612	0.612	0.000	0.000	0.000	0.000
283	B	347	PRO	0	-0.058	-0.050	28.598	-0.011	-0.011	0.000	0.000	0.000	0.000
284	B	348	ASP	-1	-0.905	-0.946	30.376	-8.975	-8.975	0.000	0.000	0.000	0.000
285	B	349	PHE	0	0.055	0.030	23.848	0.178	0.178	0.000	0.000	0.000	0.000
286	B	350	ARG	1	0.952	0.983	28.031	9.882	9.882	0.000	0.000	0.000	0.000
287	B	351	LYS	1	0.904	0.944	29.474	8.522	8.522	0.000	0.000	0.000	0.000
288	B	352	ALA	0	0.014	0.010	28.676	0.198	0.198	0.000	0.000	0.000	0.000
289	B	353	PHE	0	0.042	0.003	23.162	-0.023	-0.023	0.000	0.000	0.000	0.000
290	B	354	LYS	1	0.948	0.978	28.311	9.207	9.207	0.000	0.000	0.000	0.000
291	B	355	ARG	1	0.939	0.964	31.655	8.974	8.974	0.000	0.000	0.000	0.000
292	B	356	LEU	0	-0.019	-0.010	26.672	0.130	0.130	0.000	0.000	0.000	0.000
293	B	357	LEU	0	-0.034	-0.013	26.466	-0.090	-0.090	0.000	0.000	0.000	0.000
294	B	358	ALA	0	-0.040	0.003	30.416	0.089	0.089	0.000	0.000	0.000	0.000
295	B	359	PHE	-1	-0.944	-0.962	30.592	-8.178	-8.178	0.000	0.000	0.000	0.000

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