FMO DATABASE

FMODB ID: YQ262

Calculation Name: 3F3F-C-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F3F

Chain ID: C

ChEMBL ID:

UniProt ID: P46673

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	488
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-8881629.854605
FMO2-HF: Nuclear repulsion	8686769.473993
FMO2-HF: Total energy	-194860.380612
FMO2-MP2: Total energy	-195424.891478

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:46:ACE )

Summations of interaction energy for fragment #1(C:46: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.
-3.4998046127832E-15	0.747	-0.005	-0.371	-0.371	0

Interaction energy analysis for fragmet #1(C:46:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / 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	48	LEU	0	-0.039	-0.001	3.870	1.255	2.002	-0.005	-0.371	-0.371
4	C	49	VAL	0	0.038	0.008	6.852	0.005	0.005	0.000	0.000	0.000
5	C	50	PRO	0	-0.051	-0.019	10.150	0.123	0.123	0.000	0.000	0.000
6	C	51	MET	0	0.023	0.002	13.525	0.016	0.016	0.000	0.000	0.000
7	C	52	THR	0	-0.002	-0.017	14.973	0.013	0.013	0.000	0.000	0.000
8	C	53	VAL	0	-0.042	0.011	17.504	0.011	0.011	0.000	0.000	0.000
9	C	54	ASN	0	0.002	-0.017	18.954	0.006	0.006	0.000	0.000	0.000
10	C	55	ASP	-1	-0.911	-0.946	22.491	-0.061	-0.061	0.000	0.000	0.000
11	C	56	GLN	0	0.023	0.009	15.932	0.020	0.020	0.000	0.000	0.000
12	C	57	PRO	0	-0.035	-0.021	19.281	0.011	0.011	0.000	0.000	0.000
13	C	58	ILE	0	-0.042	-0.026	18.260	0.013	0.013	0.000	0.000	0.000
14	C	59	GLU	-1	-0.886	-0.951	21.445	-0.032	-0.032	0.000	0.000	0.000
15	C	60	LYS	1	1.001	1.023	21.170	0.004	0.004	0.000	0.000	0.000
16	C	61	ASN	0	-0.084	-0.039	20.266	0.006	0.006	0.000	0.000	0.000
17	C	62	GLY	0	-0.032	-0.055	22.414	0.006	0.006	0.000	0.000	0.000
18	C	63	ASP	-1	-0.901	-0.927	25.405	0.032	0.032	0.000	0.000	0.000
19	C	64	LYS	1	0.970	0.976	17.827	-0.119	-0.119	0.000	0.000	0.000
20	C	65	MET	0	0.014	0.011	21.378	-0.002	-0.002	0.000	0.000	0.000
21	C	66	PRO	0	-0.026	-0.020	20.661	0.011	0.011	0.000	0.000	0.000
22	C	67	LEU	0	0.013	0.023	15.794	-0.012	-0.012	0.000	0.000	0.000
23	C	68	LYS	1	0.875	0.938	19.277	-0.041	-0.041	0.000	0.000	0.000
24	C	69	PHE	0	0.043	0.007	14.336	-0.014	-0.014	0.000	0.000	0.000
25	C	70	LYS	1	0.906	0.945	18.001	-0.033	-0.033	0.000	0.000	0.000
26	C	71	LEU	0	0.048	0.024	13.818	-0.014	-0.014	0.000	0.000	0.000
27	C	72	GLY	0	0.003	-0.001	17.939	0.006	0.006	0.000	0.000	0.000
28	C	73	PRO	0	-0.030	-0.027	20.063	0.000	0.000	0.000	0.000	0.000
29	C	74	LEU	0	0.042	0.042	21.512	-0.002	-0.002	0.000	0.000	0.000
30	C	75	SER	0	0.059	0.015	16.593	0.004	0.004	0.000	0.000	0.000
31	C	76	TYR	0	-0.035	-0.030	16.830	-0.016	-0.016	0.000	0.000	0.000
32	C	77	GLN	0	-0.044	-0.024	18.860	-0.010	-0.010	0.000	0.000	0.000
33	C	78	ASN	0	0.028	0.042	16.239	0.037	0.037	0.000	0.000	0.000
34	C	79	MET	0	-0.030	-0.012	18.854	-0.012	-0.012	0.000	0.000	0.000
35	C	80	ALA	0	0.024	0.029	17.343	0.019	0.019	0.000	0.000	0.000
36	C	81	PHE	0	-0.016	-0.013	19.324	-0.008	-0.008	0.000	0.000	0.000
37	C	82	ILE	0	0.055	0.011	21.280	0.011	0.011	0.000	0.000	0.000
38	C	83	THR	0	-0.052	-0.012	23.716	-0.002	-0.002	0.000	0.000	0.000
39	C	84	ALA	0	0.025	0.002	26.192	0.006	0.006	0.000	0.000	0.000
40	C	85	LYS	1	0.951	0.972	28.014	-0.024	-0.024	0.000	0.000	0.000
41	C	86	ASP	-1	-0.877	-0.948	29.862	0.001	0.001	0.000	0.000	0.000
42	C	87	LYS	1	0.815	0.914	24.644	0.003	0.003	0.000	0.000	0.000
43	C	88	TYR	0	0.028	0.018	27.621	0.005	0.005	0.000	0.000	0.000
44	C	89	LYS	1	0.940	0.996	25.372	0.019	0.019	0.000	0.000	0.000
45	C	90	LEU	0	-0.013	-0.011	24.159	0.007	0.007	0.000	0.000	0.000
46	C	91	TYR	0	0.030	-0.010	19.704	-0.004	-0.004	0.000	0.000	0.000
47	C	92	PRO	0	0.031	0.019	19.755	0.006	0.006	0.000	0.000	0.000
48	C	93	VAL	0	0.010	0.007	14.000	-0.013	-0.013	0.000	0.000	0.000
49	C	94	ARG	1	0.911	0.953	15.711	0.201	0.201	0.000	0.000	0.000
50	C	95	ILE	0	0.002	-0.011	11.042	-0.027	-0.027	0.000	0.000	0.000
51	C	96	PRO	0	-0.053	-0.029	8.372	-0.021	-0.021	0.000	0.000	0.000
52	C	97	ARG	1	0.834	0.915	7.898	0.804	0.804	0.000	0.000	0.000
53	C	98	LEU	0	0.058	0.058	11.605	0.035	0.035	0.000	0.000	0.000
54	C	99	ASP	-1	-0.753	-0.885	14.555	-0.209	-0.209	0.000	0.000	0.000
55	C	100	THR	0	-0.038	-0.020	17.739	0.016	0.016	0.000	0.000	0.000
56	C	101	SER	0	-0.031	-0.014	20.912	0.019	0.019	0.000	0.000	0.000
57	C	102	LYS	1	0.984	0.975	23.089	0.083	0.083	0.000	0.000	0.000
58	C	103	GLU	-1	-0.893	-0.950	24.171	-0.121	-0.121	0.000	0.000	0.000
59	C	104	PHE	0	0.045	0.028	18.923	0.005	0.005	0.000	0.000	0.000
60	C	105	SER	0	0.031	0.017	22.835	0.006	0.006	0.000	0.000	0.000
61	C	106	ALA	0	-0.024	-0.016	24.985	0.009	0.009	0.000	0.000	0.000
62	C	107	TYR	0	0.031	-0.006	20.337	0.010	0.010	0.000	0.000	0.000
63	C	108	VAL	0	-0.014	-0.009	21.990	0.008	0.008	0.000	0.000	0.000
64	C	109	SER	0	-0.055	-0.037	24.651	0.011	0.011	0.000	0.000	0.000
65	C	110	GLY	0	0.039	0.028	28.240	0.006	0.006	0.000	0.000	0.000
66	C	111	LEU	0	0.017	-0.004	23.137	0.006	0.006	0.000	0.000	0.000
67	C	112	PHE	0	-0.034	-0.026	27.240	0.009	0.009	0.000	0.000	0.000
68	C	113	GLU	-1	-0.869	-0.936	28.535	-0.026	-0.026	0.000	0.000	0.000
69	C	114	ILE	0	0.021	0.023	28.974	0.005	0.005	0.000	0.000	0.000
70	C	115	TYR	0	-0.031	-0.015	28.224	0.006	0.006	0.000	0.000	0.000
71	C	116	ARG	1	0.848	0.920	30.344	0.029	0.029	0.000	0.000	0.000
72	C	117	ASP	-1	-0.896	-0.962	33.251	-0.023	-0.023	0.000	0.000	0.000
73	C	118	LEU	0	-0.055	-0.022	30.936	0.002	0.002	0.000	0.000	0.000
74	C	119	GLY	0	-0.014	0.000	34.832	0.003	0.003	0.000	0.000	0.000
75	C	120	ASP	-1	-0.960	-1.001	35.552	-0.003	-0.003	0.000	0.000	0.000
76	C	121	ASP	-1	-0.830	-0.897	36.079	-0.009	-0.009	0.000	0.000	0.000
77	C	122	ARG	1	0.833	0.931	30.999	0.009	0.009	0.000	0.000	0.000
78	C	123	VAL	0	-0.055	-0.020	31.351	0.002	0.002	0.000	0.000	0.000
79	C	124	PHE	0	0.018	0.010	33.115	-0.002	-0.002	0.000	0.000	0.000
80	C	125	ASN	0	-0.067	-0.038	34.836	0.002	0.002	0.000	0.000	0.000
81	C	126	VAL	0	0.097	0.053	35.235	-0.001	-0.001	0.000	0.000	0.000
82	C	127	PRO	0	-0.037	-0.024	37.508	-0.001	-0.001	0.000	0.000	0.000
83	C	128	THR	0	-0.021	-0.002	40.560	0.001	0.001	0.000	0.000	0.000
84	C	129	ILE	0	-0.025	-0.015	43.722	-0.001	-0.001	0.000	0.000	0.000
85	C	130	GLY	0	0.042	0.003	47.078	0.000	0.000	0.000	0.000	0.000
86	C	131	VAL	0	-0.089	-0.051	49.623	0.000	0.000	0.000	0.000	0.000
87	C	132	VAL	0	0.052	0.025	47.661	0.000	0.000	0.000	0.000	0.000
88	C	133	ASN	0	-0.052	0.004	48.588	0.001	0.001	0.000	0.000	0.000
89	C	134	SER	0	0.049	0.010	46.710	0.000	0.000	0.000	0.000	0.000
90	C	135	ASN	0	-0.018	-0.018	45.885	0.000	0.000	0.000	0.000	0.000
91	C	136	PHE	0	0.095	0.069	40.644	-0.001	-0.001	0.000	0.000	0.000
92	C	137	ALA	0	0.034	0.022	41.112	-0.001	-0.001	0.000	0.000	0.000
93	C	138	LYS	1	0.985	0.977	40.512	0.011	0.011	0.000	0.000	0.000
94	C	139	GLU	-1	-0.964	-1.012	41.332	-0.011	-0.011	0.000	0.000	0.000
95	C	140	HIS	1	0.805	0.921	34.827	0.006	0.006	0.000	0.000	0.000
96	C	141	ASN	0	0.004	-0.005	36.300	-0.002	-0.002	0.000	0.000	0.000
97	C	142	ALA	0	-0.018	0.017	36.626	-0.003	-0.003	0.000	0.000	0.000
98	C	143	THR	0	0.054	0.019	37.456	-0.003	-0.003	0.000	0.000	0.000
99	C	144	VAL	0	0.006	0.015	31.746	-0.003	-0.003	0.000	0.000	0.000
100	C	145	ASN	0	-0.039	-0.055	32.644	-0.004	-0.004	0.000	0.000	0.000
101	C	146	LEU	0	0.007	0.023	33.457	-0.003	-0.003	0.000	0.000	0.000
102	C	147	ALA	0	0.009	0.009	31.608	-0.004	-0.004	0.000	0.000	0.000
103	C	148	MET	0	-0.006	-0.009	25.593	-0.004	-0.004	0.000	0.000	0.000
104	C	149	GLU	-1	-0.900	-0.960	29.098	-0.047	-0.047	0.000	0.000	0.000
105	C	150	ALA	0	-0.021	-0.003	30.920	-0.005	-0.005	0.000	0.000	0.000
106	C	151	ILE	0	-0.020	-0.017	25.088	-0.005	-0.005	0.000	0.000	0.000
107	C	152	LEU	0	-0.013	-0.013	25.345	-0.009	-0.009	0.000	0.000	0.000
108	C	153	ASN	0	0.000	0.007	27.343	-0.006	-0.006	0.000	0.000	0.000
109	C	154	GLU	-1	-0.919	-0.977	27.195	-0.075	-0.075	0.000	0.000	0.000
110	C	155	LEU	0	-0.024	-0.006	21.058	-0.008	-0.008	0.000	0.000	0.000
111	C	156	GLU	-1	-0.832	-0.906	24.657	-0.093	-0.093	0.000	0.000	0.000
112	C	157	VAL	0	-0.034	-0.014	26.915	-0.005	-0.005	0.000	0.000	0.000
113	C	158	PHE	0	-0.072	-0.029	20.154	-0.005	-0.005	0.000	0.000	0.000
114	C	159	ILE	0	0.029	0.004	21.978	-0.007	-0.007	0.000	0.000	0.000
115	C	160	GLY	0	0.000	0.001	24.156	-0.005	-0.005	0.000	0.000	0.000
116	C	161	ARG	1	0.901	0.928	27.039	0.082	0.082	0.000	0.000	0.000
117	C	162	VAL	0	-0.024	0.000	21.045	-0.002	-0.002	0.000	0.000	0.000
118	C	163	LYS	1	0.920	0.975	24.386	0.119	0.119	0.000	0.000	0.000
119	C	164	ASP	-1	-0.955	-0.957	25.684	-0.098	-0.098	0.000	0.000	0.000
120	C	165	GLN	0	-0.112	-0.051	26.469	0.000	0.000	0.000	0.000	0.000
121	C	166	ASP	-1	-0.882	-0.945	22.668	-0.182	-0.182	0.000	0.000	0.000
122	C	167	GLY	0	-0.010	0.000	22.546	0.008	0.008	0.000	0.000	0.000
123	C	168	ARG	1	0.834	0.901	12.339	0.460	0.460	0.000	0.000	0.000
124	C	169	VAL	0	0.152	0.074	19.199	-0.009	-0.009	0.000	0.000	0.000
125	C	170	ASN	0	-0.088	-0.062	12.402	-0.034	-0.034	0.000	0.000	0.000
126	C	171	ARG	1	0.881	0.939	14.716	0.244	0.244	0.000	0.000	0.000
127	C	172	PHE	0	0.019	0.022	16.495	0.010	0.010	0.000	0.000	0.000
128	C	173	TYR	0	0.053	0.027	13.389	0.034	0.034	0.000	0.000	0.000
129	C	174	GLU	-1	-0.835	-0.926	11.219	-0.616	-0.616	0.000	0.000	0.000
130	C	175	LEU	0	-0.005	-0.008	15.131	0.030	0.030	0.000	0.000	0.000
131	C	176	GLU	-1	-0.895	-0.944	18.270	-0.145	-0.145	0.000	0.000	0.000
132	C	177	GLU	-1	-0.856	-0.924	13.764	-0.346	-0.346	0.000	0.000	0.000
133	C	178	SER	0	-0.008	-0.026	15.786	0.033	0.033	0.000	0.000	0.000
134	C	179	LEU	0	0.013	0.010	17.967	0.024	0.024	0.000	0.000	0.000
135	C	180	THR	0	0.002	0.009	20.203	0.023	0.023	0.000	0.000	0.000
136	C	181	VAL	0	-0.021	-0.024	17.146	0.017	0.017	0.000	0.000	0.000
137	C	182	LEU	0	0.024	0.013	20.506	0.017	0.017	0.000	0.000	0.000
138	C	183	ASN	0	-0.009	-0.001	23.001	0.017	0.017	0.000	0.000	0.000
139	C	184	CYS	0	-0.021	0.013	23.336	0.012	0.012	0.000	0.000	0.000
140	C	185	LEU	0	0.027	0.007	23.064	0.010	0.010	0.000	0.000	0.000
141	C	186	ARG	1	0.927	0.952	25.337	0.054	0.054	0.000	0.000	0.000
142	C	187	THR	0	-0.016	-0.011	28.494	0.005	0.005	0.000	0.000	0.000
143	C	188	MET	0	-0.058	-0.017	27.387	0.004	0.004	0.000	0.000	0.000
144	C	189	TYR	0	-0.047	-0.018	26.928	0.007	0.007	0.000	0.000	0.000
145	C	190	PHE	0	-0.100	-0.061	27.329	0.003	0.003	0.000	0.000	0.000
146	C	191	ILE	0	0.041	0.016	32.049	-0.002	-0.002	0.000	0.000	0.000
147	C	192	LEU	0	-0.003	-0.001	34.992	0.002	0.002	0.000	0.000	0.000
148	C	193	ASP	-1	-0.815	-0.888	35.459	-0.017	-0.017	0.000	0.000	0.000
149	C	194	GLY	0	-0.032	-0.015	35.353	0.002	0.002	0.000	0.000	0.000
150	C	195	GLN	0	-0.035	0.002	36.455	0.002	0.002	0.000	0.000	0.000
151	C	196	ASP	-1	-0.768	-0.870	37.690	-0.018	-0.018	0.000	0.000	0.000
152	C	197	VAL	0	0.027	-0.012	37.247	-0.001	-0.001	0.000	0.000	0.000
153	C	198	GLU	-1	-1.034	-1.029	39.657	-0.016	-0.016	0.000	0.000	0.000
154	C	199	GLU	-1	-0.990	-0.976	40.909	-0.014	-0.014	0.000	0.000	0.000
155	C	200	ASN	0	-0.022	-0.026	39.928	-0.001	-0.001	0.000	0.000	0.000
156	C	201	ARG	1	0.878	0.962	40.005	0.025	0.025	0.000	0.000	0.000
157	C	202	SER	0	0.036	0.008	39.898	-0.002	-0.002	0.000	0.000	0.000
158	C	203	GLU	-1	-0.836	-0.917	36.509	-0.041	-0.041	0.000	0.000	0.000
159	C	204	PHE	0	0.013	0.014	33.084	-0.003	-0.003	0.000	0.000	0.000
160	C	205	ILE	0	-0.016	-0.026	34.741	-0.003	-0.003	0.000	0.000	0.000
161	C	206	GLU	-1	-0.952	-0.960	35.461	-0.048	-0.048	0.000	0.000	0.000
162	C	207	SER	0	0.017	-0.026	30.609	-0.005	-0.005	0.000	0.000	0.000
163	C	208	LEU	0	-0.034	-0.013	30.512	-0.006	-0.006	0.000	0.000	0.000
164	C	209	LEU	0	-0.017	-0.016	30.664	-0.005	-0.005	0.000	0.000	0.000
165	C	210	ASN	0	-0.011	0.005	29.123	-0.007	-0.007	0.000	0.000	0.000
166	C	211	TRP	0	-0.041	-0.034	23.331	-0.002	-0.002	0.000	0.000	0.000
167	C	212	ILE	0	0.000	-0.008	26.425	-0.008	-0.008	0.000	0.000	0.000
168	C	213	ASN	0	-0.054	-0.012	27.465	-0.008	-0.008	0.000	0.000	0.000
169	C	214	ARG	1	0.867	0.921	26.091	0.096	0.096	0.000	0.000	0.000
170	C	215	SER	0	-0.070	-0.012	22.847	-0.010	-0.010	0.000	0.000	0.000
171	C	216	ASP	-1	-0.829	-0.914	22.073	-0.127	-0.127	0.000	0.000	0.000
172	C	217	GLY	0	-0.013	-0.012	24.005	0.007	0.007	0.000	0.000	0.000
173	C	218	GLU	-1	-1.009	-0.986	26.454	-0.098	-0.098	0.000	0.000	0.000
174	C	219	PRO	0	-0.075	-0.043	28.579	0.002	0.002	0.000	0.000	0.000
175	C	220	ASP	-1	-0.740	-0.885	29.102	-0.096	-0.096	0.000	0.000	0.000
176	C	221	GLU	-1	-0.953	-0.993	31.131	-0.071	-0.071	0.000	0.000	0.000
177	C	222	GLU	-1	-0.978	-0.972	30.086	-0.099	-0.099	0.000	0.000	0.000
178	C	223	TYR	0	-0.033	-0.068	31.840	0.005	0.005	0.000	0.000	0.000
179	C	224	ILE	0	-0.011	0.010	33.880	0.005	0.005	0.000	0.000	0.000
180	C	225	GLU	-1	-0.897	-0.981	37.032	-0.055	-0.055	0.000	0.000	0.000
181	C	226	GLN	0	-0.031	0.015	33.117	0.006	0.006	0.000	0.000	0.000
182	C	227	VAL	0	-0.023	-0.011	37.075	0.003	0.003	0.000	0.000	0.000
183	C	228	PHE	0	-0.099	-0.048	39.502	0.004	0.004	0.000	0.000	0.000
184	C	229	SER	0	0.025	0.034	40.716	0.000	0.000	0.000	0.000	0.000
185	C	230	VAL	0	-0.010	-0.015	39.076	0.003	0.003	0.000	0.000	0.000
186	C	231	LYS	1	0.836	0.900	42.257	0.043	0.043	0.000	0.000	0.000
187	C	232	ASP	-1	-0.781	-0.864	45.357	-0.041	-0.041	0.000	0.000	0.000
188	C	233	SER	0	-0.075	-0.044	47.606	0.001	0.001	0.000	0.000	0.000
189	C	234	THR	0	-0.068	-0.049	44.920	0.001	0.001	0.000	0.000	0.000
190	C	235	ALA	0	0.006	0.037	45.497	-0.001	-0.001	0.000	0.000	0.000
191	C	236	GLY	0	-0.013	-0.018	46.525	0.001	0.001	0.000	0.000	0.000
192	C	237	LYS	1	0.852	0.911	46.689	0.029	0.029	0.000	0.000	0.000
193	C	238	LYS	1	0.954	0.979	49.284	0.023	0.023	0.000	0.000	0.000
194	C	239	VAL	0	0.077	0.049	49.707	0.000	0.000	0.000	0.000	0.000
195	C	240	PHE	0	-0.027	-0.005	43.819	-0.001	-0.001	0.000	0.000	0.000
196	C	241	GLU	-1	-0.855	-0.927	46.481	-0.028	-0.028	0.000	0.000	0.000
197	C	242	THR	0	-0.053	-0.021	41.424	0.001	0.001	0.000	0.000	0.000
198	C	243	GLN	0	0.000	-0.030	39.625	-0.002	-0.002	0.000	0.000	0.000
199	C	244	TYR	0	-0.020	-0.018	36.119	-0.001	-0.001	0.000	0.000	0.000
200	C	245	PHE	0	0.066	0.042	38.749	-0.002	-0.002	0.000	0.000	0.000
201	C	246	TRP	0	0.089	0.041	40.592	-0.001	-0.001	0.000	0.000	0.000
202	C	247	LYS	1	0.912	0.978	35.185	0.045	0.045	0.000	0.000	0.000
203	C	248	LEU	0	0.050	0.023	34.602	-0.002	-0.002	0.000	0.000	0.000
204	C	249	LEU	0	-0.017	0.022	37.094	-0.001	-0.001	0.000	0.000	0.000
205	C	250	ASN	0	0.010	-0.023	37.969	0.001	0.001	0.000	0.000	0.000
206	C	251	GLN	0	0.001	0.022	30.447	0.003	0.003	0.000	0.000	0.000
207	C	252	LEU	0	0.002	0.002	34.799	-0.001	-0.001	0.000	0.000	0.000
208	C	253	VAL	0	-0.002	0.000	36.632	0.000	0.000	0.000	0.000	0.000
209	C	254	LEU	0	-0.048	-0.006	34.150	0.002	0.002	0.000	0.000	0.000
210	C	255	ARG	1	0.834	0.908	27.276	0.085	0.085	0.000	0.000	0.000
211	C	256	GLY	0	0.035	0.006	33.922	-0.001	-0.001	0.000	0.000	0.000
212	C	257	LEU	0	-0.037	0.015	33.129	0.002	0.002	0.000	0.000	0.000
213	C	258	LEU	0	-0.004	-0.031	37.420	0.001	0.001	0.000	0.000	0.000
214	C	259	SER	0	-0.012	-0.006	40.879	0.002	0.002	0.000	0.000	0.000
215	C	260	GLN	0	0.063	0.020	35.195	0.003	0.003	0.000	0.000	0.000
216	C	261	ALA	0	0.011	0.016	40.398	0.001	0.001	0.000	0.000	0.000
217	C	262	ILE	0	0.003	-0.007	41.521	0.002	0.002	0.000	0.000	0.000
218	C	263	GLY	0	0.031	0.021	44.070	0.001	0.001	0.000	0.000	0.000
219	C	264	CYS	0	-0.056	-0.040	40.904	0.000	0.000	0.000	0.000	0.000
220	C	265	ILE	0	0.030	0.019	43.677	0.001	0.001	0.000	0.000	0.000
221	C	266	GLU	-1	-1.038	-1.014	46.799	-0.032	-0.032	0.000	0.000	0.000
222	C	267	ARG	1	0.892	0.954	44.411	0.043	0.043	0.000	0.000	0.000
223	C	268	SER	0	-0.043	-0.019	47.556	0.000	0.000	0.000	0.000	0.000
224	C	269	ASP	-1	-0.820	-0.952	49.555	-0.029	-0.029	0.000	0.000	0.000
225	C	270	LEU	0	0.012	0.021	51.380	0.001	0.001	0.000	0.000	0.000
226	C	271	LEU	0	-0.023	-0.025	52.674	0.001	0.001	0.000	0.000	0.000
227	C	272	PRO	0	-0.012	0.002	53.928	0.001	0.001	0.000	0.000	0.000
228	C	273	TYR	0	0.053	0.037	54.282	0.001	0.001	0.000	0.000	0.000
229	C	274	LEU	0	0.022	0.024	52.559	0.001	0.001	0.000	0.000	0.000
230	C	275	SER	0	-0.030	-0.002	56.672	0.001	0.001	0.000	0.000	0.000
231	C	276	ASP	-1	-1.004	-0.977	59.352	-0.020	-0.020	0.000	0.000	0.000
232	C	277	THR	0	-0.129	-0.084	58.320	0.001	0.001	0.000	0.000	0.000
233	C	278	CYS	0	-0.070	0.023	58.158	0.001	0.001	0.000	0.000	0.000
234	C	279	ALA	0	0.053	0.015	59.074	-0.001	-0.001	0.000	0.000	0.000
235	C	280	VAL	0	0.021	0.009	59.690	0.000	0.000	0.000	0.000	0.000
236	C	281	SER	0	-0.004	-0.033	54.817	0.000	0.000	0.000	0.000	0.000
237	C	282	PHE	0	0.014	0.010	54.987	-0.001	-0.001	0.000	0.000	0.000
238	C	283	ASP	-1	-0.890	-0.953	55.988	-0.020	-0.020	0.000	0.000	0.000
239	C	284	ALA	0	-0.001	0.027	53.321	0.000	0.000	0.000	0.000	0.000
240	C	285	VAL	0	-0.002	-0.017	50.012	-0.001	-0.001	0.000	0.000	0.000
241	C	286	SER	0	-0.007	-0.001	51.243	-0.001	-0.001	0.000	0.000	0.000
242	C	287	ASP	-1	-0.895	-0.963	52.733	-0.022	-0.022	0.000	0.000	0.000
243	C	288	SER	0	-0.035	-0.020	49.321	-0.001	-0.001	0.000	0.000	0.000
244	C	289	ILE	0	-0.006	-0.007	48.239	-0.001	-0.001	0.000	0.000	0.000
245	C	290	GLU	-1	-0.935	-0.963	49.194	-0.026	-0.026	0.000	0.000	0.000
246	C	291	LEU	0	0.008	-0.006	49.084	0.000	0.000	0.000	0.000	0.000
247	C	292	LEU	0	-0.012	0.006	43.665	-0.001	-0.001	0.000	0.000	0.000
248	C	293	LYS	1	0.906	0.955	45.740	0.028	0.028	0.000	0.000	0.000
249	C	294	GLN	0	-0.102	-0.036	47.901	0.001	0.001	0.000	0.000	0.000
250	C	295	TYR	0	-0.069	-0.072	40.746	0.001	0.001	0.000	0.000	0.000
251	C	296	PRO	0	-0.037	-0.028	44.927	-0.001	-0.001	0.000	0.000	0.000
252	C	297	LYS	1	0.965	0.980	40.049	0.039	0.039	0.000	0.000	0.000
253	C	298	ASP	-1	-0.841	-0.904	42.790	-0.029	-0.029	0.000	0.000	0.000
254	C	299	SER	0	0.018	0.006	45.283	0.002	0.002	0.000	0.000	0.000
255	C	300	SER	0	0.048	-0.002	44.382	-0.001	-0.001	0.000	0.000	0.000
256	C	301	SER	0	-0.026	-0.006	46.415	0.001	0.001	0.000	0.000	0.000
257	C	302	THR	0	0.047	0.009	48.897	0.000	0.000	0.000	0.000	0.000
258	C	303	PHE	0	0.047	0.030	43.275	0.000	0.000	0.000	0.000	0.000
259	C	304	ARG	1	0.948	0.987	47.342	0.013	0.013	0.000	0.000	0.000
260	C	305	GLU	-1	-0.989	-1.012	49.200	-0.016	-0.016	0.000	0.000	0.000
261	C	306	TRP	0	0.017	0.007	44.581	0.001	0.001	0.000	0.000	0.000
262	C	307	LYS	1	0.928	0.966	44.617	0.019	0.019	0.000	0.000	0.000
263	C	308	ASN	0	-0.056	-0.019	48.399	0.001	0.001	0.000	0.000	0.000
264	C	309	LEU	0	0.015	-0.003	52.073	0.001	0.001	0.000	0.000	0.000
265	C	310	VAL	0	0.033	0.033	46.932	0.000	0.000	0.000	0.000	0.000
266	C	311	LEU	0	-0.001	-0.008	47.986	0.000	0.000	0.000	0.000	0.000
267	C	312	LYS	1	0.893	0.960	51.137	0.015	0.015	0.000	0.000	0.000
268	C	313	LEU	0	0.013	0.013	51.420	0.001	0.001	0.000	0.000	0.000
269	C	314	SER	0	0.009	-0.002	49.816	0.000	0.000	0.000	0.000	0.000
270	C	315	GLN	0	-0.030	-0.004	51.907	0.000	0.000	0.000	0.000	0.000
271	C	316	ALA	0	-0.044	-0.027	54.813	0.001	0.001	0.000	0.000	0.000
272	C	317	PHE	0	0.002	-0.004	52.797	0.000	0.000	0.000	0.000	0.000
273	C	318	GLY	0	0.032	0.023	53.776	0.000	0.000	0.000	0.000	0.000
274	C	319	SER	0	-0.087	-0.032	54.666	0.000	0.000	0.000	0.000	0.000
275	C	320	SER	0	-0.003	-0.015	58.238	0.001	0.001	0.000	0.000	0.000
276	C	321	ALA	0	-0.014	-0.010	59.724	0.000	0.000	0.000	0.000	0.000
277	C	322	THR	0	-0.012	-0.003	56.924	-0.001	-0.001	0.000	0.000	0.000
278	C	323	ASP	-1	-0.910	-0.972	59.075	-0.016	-0.016	0.000	0.000	0.000
279	C	324	ILE	0	0.023	-0.005	53.813	-0.001	-0.001	0.000	0.000	0.000
280	C	325	SER	0	-0.042	-0.025	53.138	0.001	0.001	0.000	0.000	0.000
281	C	326	GLY	0	0.004	-0.002	53.670	0.000	0.000	0.000	0.000	0.000
282	C	327	GLU	-1	-0.893	-0.954	47.566	-0.026	-0.026	0.000	0.000	0.000
283	C	328	LEU	0	0.001	-0.005	49.180	0.000	0.000	0.000	0.000	0.000
284	C	329	ARG	1	0.887	0.964	50.576	0.018	0.018	0.000	0.000	0.000
285	C	330	ASP	-1	-0.817	-0.929	47.896	-0.021	-0.021	0.000	0.000	0.000
286	C	331	TYR	0	-0.097	-0.046	44.426	-0.002	-0.002	0.000	0.000	0.000
287	C	332	ILE	0	0.026	0.022	46.022	-0.001	-0.001	0.000	0.000	0.000
288	C	333	GLU	-1	-0.941	-0.964	48.198	-0.019	-0.019	0.000	0.000	0.000
289	C	334	ASP	-1	-0.840	-0.924	43.126	-0.026	-0.026	0.000	0.000	0.000
290	C	335	PHE	0	0.003	0.011	42.973	-0.001	-0.001	0.000	0.000	0.000
291	C	336	LEU	0	0.010	-0.007	44.444	0.000	0.000	0.000	0.000	0.000
292	C	337	LEU	0	-0.074	-0.038	44.383	0.001	0.001	0.000	0.000	0.000
293	C	338	VAL	0	-0.032	-0.025	39.336	0.001	0.001	0.000	0.000	0.000
294	C	339	ILE	0	0.001	0.012	41.569	0.000	0.000	0.000	0.000	0.000
295	C	340	GLY	0	0.001	0.005	43.554	0.001	0.001	0.000	0.000	0.000
296	C	341	GLY	0	0.020	0.004	41.332	0.001	0.001	0.000	0.000	0.000
297	C	342	ASN	0	-0.058	-0.035	41.683	0.001	0.001	0.000	0.000	0.000
298	C	343	GLN	0	0.080	0.031	38.310	-0.001	-0.001	0.000	0.000	0.000
299	C	344	ARG	1	0.913	0.955	38.043	0.016	0.016	0.000	0.000	0.000
300	C	345	LYS	1	0.935	0.965	38.448	0.022	0.022	0.000	0.000	0.000
301	C	346	ILE	0	0.028	0.031	35.084	-0.002	-0.002	0.000	0.000	0.000
302	C	347	LEU	0	0.012	0.022	32.312	-0.003	-0.003	0.000	0.000	0.000
303	C	348	GLN	0	-0.066	-0.022	33.765	-0.002	-0.002	0.000	0.000	0.000
304	C	349	TYR	0	-0.135	-0.098	35.150	-0.002	-0.002	0.000	0.000	0.000
305	C	350	SER	0	0.016	0.011	30.890	-0.003	-0.003	0.000	0.000	0.000
306	C	351	ARG	1	0.894	0.955	24.649	0.103	0.103	0.000	0.000	0.000
307	C	352	THR	0	-0.010	-0.007	24.606	0.000	0.000	0.000	0.000	0.000
308	C	353	TRP	0	0.054	0.029	21.514	0.012	0.012	0.000	0.000	0.000
309	C	354	TYR	0	0.061	0.016	22.583	0.010	0.010	0.000	0.000	0.000
310	C	355	GLU	-1	-0.769	-0.874	27.016	-0.066	-0.066	0.000	0.000	0.000
311	C	356	SER	0	-0.004	-0.006	29.915	0.005	0.005	0.000	0.000	0.000
312	C	357	PHE	0	-0.022	-0.011	28.908	0.004	0.004	0.000	0.000	0.000
313	C	358	CYS	0	0.002	0.015	30.716	0.003	0.003	0.000	0.000	0.000
314	C	359	GLY	0	0.056	0.021	32.268	0.003	0.003	0.000	0.000	0.000
315	C	360	PHE	0	-0.086	-0.045	32.786	0.004	0.004	0.000	0.000	0.000
316	C	361	LEU	0	0.011	0.007	32.796	0.003	0.003	0.000	0.000	0.000
317	C	362	LEU	0	-0.002	0.022	35.633	0.002	0.002	0.000	0.000	0.000
318	C	363	TYR	0	-0.033	-0.023	37.849	0.003	0.003	0.000	0.000	0.000
319	C	364	TYR	0	-0.056	-0.020	39.311	0.002	0.002	0.000	0.000	0.000
320	C	365	ILE	0	-0.073	-0.033	39.956	0.001	0.001	0.000	0.000	0.000
321	C	366	PRO	0	0.004	0.033	38.831	-0.001	-0.001	0.000	0.000	0.000
322	C	367	SER	0	-0.004	-0.022	38.711	0.001	0.001	0.000	0.000	0.000
323	C	368	LEU	0	0.044	0.009	32.821	-0.001	-0.001	0.000	0.000	0.000
324	C	369	GLU	-1	-0.960	-0.955	34.793	-0.004	-0.004	0.000	0.000	0.000
325	C	370	LEU	0	-0.020	-0.019	36.286	0.002	0.002	0.000	0.000	0.000
326	C	371	SER	0	-0.031	-0.013	30.959	-0.001	-0.001	0.000	0.000	0.000
327	C	372	ALA	0	0.046	0.021	30.629	-0.002	-0.002	0.000	0.000	0.000
328	C	373	GLU	-1	-0.902	-0.960	31.094	-0.007	-0.007	0.000	0.000	0.000
329	C	374	TYR	0	-0.014	-0.038	32.402	-0.001	-0.001	0.000	0.000	0.000
330	C	375	LEU	0	0.017	0.044	25.122	-0.003	-0.003	0.000	0.000	0.000
331	C	376	GLN	0	-0.024	0.002	28.199	0.001	0.001	0.000	0.000	0.000
332	C	377	MET	0	-0.027	-0.022	29.639	-0.002	-0.002	0.000	0.000	0.000
333	C	378	SER	0	-0.042	-0.082	28.389	-0.002	-0.002	0.000	0.000	0.000
334	C	379	LEU	0	-0.020	-0.004	23.301	-0.004	-0.004	0.000	0.000	0.000
335	C	380	GLU	-1	-1.022	-0.995	26.524	-0.009	-0.009	0.000	0.000	0.000
336	C	381	ALA	0	-0.094	-0.028	29.167	0.000	0.000	0.000	0.000	0.000
337	C	382	ASN	0	-0.070	-0.043	26.038	0.000	0.000	0.000	0.000	0.000
338	C	383	VAL	0	-0.006	-0.005	20.626	0.001	0.001	0.000	0.000	0.000
339	C	384	VAL	0	-0.006	-0.004	18.378	-0.005	-0.005	0.000	0.000	0.000
340	C	385	ASP	-1	-0.871	-0.936	17.977	-0.162	-0.162	0.000	0.000	0.000
341	C	386	ILE	0	-0.087	-0.056	12.156	-0.006	-0.006	0.000	0.000	0.000
342	C	387	THR	0	-0.065	-0.021	13.059	-0.056	-0.056	0.000	0.000	0.000
343	C	388	ASN	0	-0.074	-0.037	13.403	-0.052	-0.052	0.000	0.000	0.000
344	C	389	ASP	-1	-0.892	-0.948	10.177	-0.523	-0.523	0.000	0.000	0.000
345	C	390	TRP	0	0.019	-0.010	13.160	0.056	0.056	0.000	0.000	0.000
346	C	391	GLU	-1	-0.757	-0.883	16.663	-0.094	-0.094	0.000	0.000	0.000
347	C	392	GLN	0	-0.015	-0.010	15.218	0.017	0.017	0.000	0.000	0.000
348	C	393	PRO	0	0.025	0.007	15.141	0.024	0.024	0.000	0.000	0.000
349	C	394	CYS	0	0.004	0.011	17.753	0.016	0.016	0.000	0.000	0.000
350	C	395	VAL	0	0.015	0.014	20.362	0.013	0.013	0.000	0.000	0.000
351	C	396	ASP	-1	-0.891	-0.951	17.769	-0.004	-0.004	0.000	0.000	0.000
352	C	397	ILE	0	-0.040	-0.019	21.317	0.009	0.009	0.000	0.000	0.000
353	C	398	ILE	0	-0.012	-0.011	23.441	0.007	0.007	0.000	0.000	0.000
354	C	399	SER	0	-0.110	-0.055	23.647	0.008	0.008	0.000	0.000	0.000
355	C	400	GLY	0	0.032	0.021	26.190	0.007	0.007	0.000	0.000	0.000
356	C	401	LYS	1	0.844	0.928	19.164	-0.025	-0.025	0.000	0.000	0.000
357	C	402	ILE	0	0.099	0.040	21.316	-0.002	-0.002	0.000	0.000	0.000
358	C	403	HIS	0	0.017	-0.003	20.301	-0.011	-0.011	0.000	0.000	0.000
359	C	404	SER	0	-0.066	-0.031	16.751	0.010	0.010	0.000	0.000	0.000
360	C	405	ILE	0	0.058	0.039	16.011	-0.006	-0.006	0.000	0.000	0.000
361	C	406	LEU	0	-0.016	-0.008	15.415	-0.022	-0.022	0.000	0.000	0.000
362	C	407	PRO	0	-0.010	-0.006	11.759	-0.014	-0.014	0.000	0.000	0.000
363	C	408	VAL	0	0.048	0.025	10.720	-0.018	-0.018	0.000	0.000	0.000
364	C	409	MET	0	0.027	0.007	11.680	-0.062	-0.062	0.000	0.000	0.000
365	C	410	GLU	-1	-1.001	-0.998	11.301	-0.001	-0.001	0.000	0.000	0.000
366	C	411	SER	0	-0.076	-0.032	8.053	-0.030	-0.030	0.000	0.000	0.000
367	C	412	LEU	0	-0.041	0.004	9.796	-0.127	-0.127	0.000	0.000	0.000
368	C	413	ASP	-1	-0.752	-0.868	12.358	-0.192	-0.192	0.000	0.000	0.000
369	C	414	SER	0	0.021	0.028	13.592	0.025	0.025	0.000	0.000	0.000
370	C	415	CYS	0	-0.051	-0.005	14.904	0.035	0.035	0.000	0.000	0.000
371	C	416	THR	0	0.057	0.003	18.057	0.019	0.019	0.000	0.000	0.000
372	C	417	ALA	0	-0.009	0.022	15.747	0.018	0.018	0.000	0.000	0.000
373	C	418	ALA	0	-0.001	0.004	17.839	0.021	0.021	0.000	0.000	0.000
374	C	419	PHE	0	0.030	-0.011	19.820	0.014	0.014	0.000	0.000	0.000
375	C	420	THR	0	0.014	0.018	20.300	0.004	0.004	0.000	0.000	0.000
376	C	421	ALA	0	0.019	-0.010	20.203	0.008	0.008	0.000	0.000	0.000
377	C	422	MET	0	-0.072	-0.013	22.180	0.008	0.008	0.000	0.000	0.000
378	C	423	ILE	0	0.039	0.015	25.312	0.005	0.005	0.000	0.000	0.000
379	C	424	CYS	0	-0.025	-0.005	24.197	0.001	0.001	0.000	0.000	0.000
380	C	425	GLU	-1	-0.913	-0.954	26.459	0.023	0.023	0.000	0.000	0.000
381	C	426	ALA	0	-0.020	-0.001	27.971	0.002	0.002	0.000	0.000	0.000
382	C	427	LYS	1	0.803	0.894	29.609	0.019	0.019	0.000	0.000	0.000
383	C	428	GLY	0	-0.027	0.008	30.309	0.001	0.001	0.000	0.000	0.000
384	C	429	LEU	0	-0.059	-0.036	27.077	0.002	0.002	0.000	0.000	0.000
385	C	430	ILE	0	-0.062	-0.026	23.229	0.004	0.004	0.000	0.000	0.000
386	C	431	GLU	-1	-0.921	-0.963	26.567	0.023	0.023	0.000	0.000	0.000
387	C	432	ASN	0	-0.022	-0.030	27.148	0.010	0.010	0.000	0.000	0.000
388	C	433	ILE	0	0.034	0.026	26.482	0.000	0.000	0.000	0.000	0.000
389	C	434	PHE	0	-0.096	-0.021	27.136	0.004	0.004	0.000	0.000	0.000
390	C	435	GLU	-1	-0.914	-0.967	29.141	0.036	0.036	0.000	0.000	0.000
391	C	436	GLY	0	-0.057	-0.011	31.792	0.002	0.002	0.000	0.000	0.000
392	C	437	NME	0	-0.032	-0.014	32.568	-0.001	-0.001	0.000	0.000	0.000
393	C	450	ACE	0	0.011	-0.005	31.301	-0.001	-0.001	0.000	0.000	0.000
394	C	451	LEU	0	-0.044	-0.041	28.174	0.006	0.006	0.000	0.000	0.000
395	C	452	GLU	-1	-0.999	-0.992	30.726	0.040	0.040	0.000	0.000	0.000
396	C	453	ASP	-1	-0.856	-0.952	27.379	0.044	0.044	0.000	0.000	0.000
397	C	454	LEU	0	-0.052	-0.022	25.313	0.005	0.005	0.000	0.000	0.000
398	C	455	PHE	0	0.017	0.028	16.982	0.004	0.004	0.000	0.000	0.000
399	C	456	SER	0	-0.035	-0.019	21.653	0.013	0.013	0.000	0.000	0.000
400	C	457	TYR	0	0.023	0.000	21.299	-0.004	-0.004	0.000	0.000	0.000
401	C	458	ARG	1	0.926	0.960	22.810	-0.067	-0.067	0.000	0.000	0.000
402	C	459	ASN	0	-0.008	-0.004	25.757	-0.008	-0.008	0.000	0.000	0.000
403	C	460	GLY	0	0.086	0.039	25.519	0.004	0.004	0.000	0.000	0.000
404	C	461	MET	0	0.016	0.007	16.670	0.012	0.012	0.000	0.000	0.000
405	C	462	ALA	0	0.061	0.033	20.825	-0.001	-0.001	0.000	0.000	0.000
406	C	463	SER	0	-0.015	-0.016	22.719	-0.003	-0.003	0.000	0.000	0.000
407	C	464	TYR	0	-0.055	-0.017	16.075	0.004	0.004	0.000	0.000	0.000
408	C	465	MET	0	0.054	0.031	15.992	0.005	0.005	0.000	0.000	0.000
409	C	466	LEU	0	0.012	0.019	19.277	-0.010	-0.010	0.000	0.000	0.000
410	C	467	ASN	0	-0.014	-0.023	21.913	-0.009	-0.009	0.000	0.000	0.000
411	C	468	SER	0	-0.025	-0.011	16.638	0.008	0.008	0.000	0.000	0.000
412	C	469	PHE	0	0.047	0.031	17.645	-0.003	-0.003	0.000	0.000	0.000
413	C	470	ALA	0	-0.001	-0.001	19.095	-0.007	-0.007	0.000	0.000	0.000
414	C	471	PHE	0	-0.017	-0.030	19.410	-0.003	-0.003	0.000	0.000	0.000
415	C	472	GLU	-1	-0.918	-0.953	14.982	-0.093	-0.093	0.000	0.000	0.000
416	C	473	LEU	0	-0.026	-0.016	18.103	-0.012	-0.012	0.000	0.000	0.000
417	C	474	CYS	0	-0.057	-0.010	21.080	-0.002	-0.002	0.000	0.000	0.000
418	C	475	SER	0	0.000	0.013	18.671	0.005	0.005	0.000	0.000	0.000
419	C	476	LEU	0	-0.006	0.001	18.501	-0.008	-0.008	0.000	0.000	0.000
420	C	477	GLY	0	-0.031	-0.030	20.966	-0.006	-0.006	0.000	0.000	0.000
421	C	478	ASP	-1	-0.821	-0.899	24.394	-0.060	-0.060	0.000	0.000	0.000
422	C	479	LYS	1	0.849	0.909	26.137	0.034	0.034	0.000	0.000	0.000
423	C	480	GLU	-1	-0.922	-0.968	28.503	-0.037	-0.037	0.000	0.000	0.000
424	C	481	LEU	0	0.017	0.014	23.453	0.002	0.002	0.000	0.000	0.000
425	C	482	TRP	0	0.002	0.012	25.857	0.006	0.006	0.000	0.000	0.000
426	C	483	PRO	0	0.003	-0.011	28.015	0.006	0.006	0.000	0.000	0.000
427	C	484	VAL	0	0.035	0.041	25.430	0.004	0.004	0.000	0.000	0.000
428	C	485	ALA	0	0.009	0.014	24.963	0.004	0.004	0.000	0.000	0.000
429	C	486	ILE	0	-0.023	-0.025	26.065	0.006	0.006	0.000	0.000	0.000
430	C	487	GLY	0	0.021	0.006	29.238	0.004	0.004	0.000	0.000	0.000
431	C	488	LEU	0	0.005	-0.009	23.851	0.003	0.003	0.000	0.000	0.000
432	C	489	ILE	0	-0.006	0.009	25.543	0.005	0.005	0.000	0.000	0.000
433	C	490	ALA	0	-0.063	-0.038	28.071	0.004	0.004	0.000	0.000	0.000
434	C	491	LEU	0	-0.033	-0.021	30.805	0.002	0.002	0.000	0.000	0.000
435	C	492	SER	0	0.027	0.042	27.993	0.000	0.000	0.000	0.000	0.000
436	C	493	ALA	0	0.013	0.015	29.461	0.002	0.002	0.000	0.000	0.000
437	C	494	THR	0	-0.016	0.001	28.856	0.004	0.004	0.000	0.000	0.000
438	C	495	GLY	0	0.052	0.025	30.111	0.001	0.001	0.000	0.000	0.000
439	C	496	THR	0	-0.010	-0.013	31.572	-0.004	-0.004	0.000	0.000	0.000
440	C	497	ARG	1	0.981	1.003	33.879	-0.009	-0.009	0.000	0.000	0.000
441	C	498	SER	0	-0.017	-0.034	35.618	-0.001	-0.001	0.000	0.000	0.000
442	C	499	ALA	0	0.090	0.046	30.814	0.000	0.000	0.000	0.000	0.000
443	C	500	LYS	1	0.837	0.909	30.665	-0.012	-0.012	0.000	0.000	0.000
444	C	501	LYS	1	0.896	0.962	31.727	-0.019	-0.019	0.000	0.000	0.000
445	C	502	MET	0	-0.002	-0.010	31.424	-0.002	-0.002	0.000	0.000	0.000
446	C	503	VAL	0	0.092	0.055	26.487	0.000	0.000	0.000	0.000	0.000
447	C	504	ILE	0	-0.012	-0.005	28.633	-0.002	-0.002	0.000	0.000	0.000
448	C	505	ALA	0	-0.069	-0.043	30.821	-0.003	-0.003	0.000	0.000	0.000
449	C	506	GLU	-1	-0.941	-0.963	28.078	0.044	0.044	0.000	0.000	0.000
450	C	507	LEU	0	-0.033	-0.008	24.368	-0.002	-0.002	0.000	0.000	0.000
451	C	508	LEU	0	0.007	-0.005	27.936	-0.004	-0.004	0.000	0.000	0.000
452	C	509	PRO	0	-0.041	-0.024	30.450	-0.004	-0.004	0.000	0.000	0.000
453	C	510	HIS	0	-0.037	-0.016	26.668	-0.004	-0.004	0.000	0.000	0.000
454	C	511	TYR	0	-0.034	-0.011	28.222	-0.004	-0.004	0.000	0.000	0.000
455	C	512	PRO	0	-0.020	-0.011	27.420	0.001	0.001	0.000	0.000	0.000
456	C	513	PHE	0	-0.038	-0.016	30.486	-0.003	-0.003	0.000	0.000	0.000
457	C	514	VAL	0	-0.056	-0.040	33.991	0.000	0.000	0.000	0.000	0.000
458	C	515	THR	0	-0.058	-0.023	36.495	0.001	0.001	0.000	0.000	0.000
459	C	516	ASN	0	0.031	0.008	39.269	0.002	0.002	0.000	0.000	0.000
460	C	517	ASP	-1	-0.836	-0.927	39.905	-0.017	-0.017	0.000	0.000	0.000
461	C	518	ASP	-1	-0.770	-0.875	35.616	-0.024	-0.024	0.000	0.000	0.000
462	C	519	ILE	0	-0.001	-0.006	37.165	0.002	0.002	0.000	0.000	0.000
463	C	520	GLU	-1	-0.959	-0.989	38.962	-0.009	-0.009	0.000	0.000	0.000
464	C	521	TRP	0	0.028	0.028	31.301	0.002	0.002	0.000	0.000	0.000
465	C	522	MET	0	0.031	0.031	33.906	0.002	0.002	0.000	0.000	0.000
466	C	523	LEU	0	0.021	0.005	36.644	0.003	0.003	0.000	0.000	0.000
467	C	524	SER	0	-0.057	-0.028	38.780	0.002	0.002	0.000	0.000	0.000
468	C	525	ILE	0	0.105	0.050	33.796	0.002	0.002	0.000	0.000	0.000
469	C	526	CYS	0	-0.056	-0.027	37.481	0.003	0.003	0.000	0.000	0.000
470	C	527	VAL	0	-0.085	-0.041	38.861	0.002	0.002	0.000	0.000	0.000
471	C	528	GLU	-1	-0.980	-0.981	37.628	-0.001	-0.001	0.000	0.000	0.000
472	C	529	TRP	0	-0.024	-0.012	34.688	0.004	0.004	0.000	0.000	0.000
473	C	530	ARG	1	0.861	0.928	38.765	-0.006	-0.006	0.000	0.000	0.000
474	C	531	LEU	0	0.028	0.013	35.340	0.002	0.002	0.000	0.000	0.000
475	C	532	PRO	0	-0.013	-0.014	39.397	-0.001	-0.001	0.000	0.000	0.000
476	C	533	GLU	-1	-0.933	-0.975	38.913	0.018	0.018	0.000	0.000	0.000
477	C	534	ILE	0	0.097	0.061	34.639	0.000	0.000	0.000	0.000	0.000
478	C	535	ALA	0	0.016	0.000	37.967	-0.001	-0.001	0.000	0.000	0.000
479	C	536	LYS	1	0.891	0.949	40.237	-0.011	-0.011	0.000	0.000	0.000
480	C	537	GLU	-1	-0.902	-0.928	36.428	0.017	0.017	0.000	0.000	0.000
481	C	538	ILE	0	0.013	0.003	35.397	-0.001	-0.001	0.000	0.000	0.000
482	C	539	TYR	0	0.015	-0.010	38.237	-0.001	-0.001	0.000	0.000	0.000
483	C	540	THR	0	-0.061	-0.060	40.845	0.000	0.000	0.000	0.000	0.000
484	C	541	THR	0	-0.020	-0.006	36.408	0.000	0.000	0.000	0.000	0.000
485	C	542	LEU	0	-0.022	0.005	39.631	-0.001	-0.001	0.000	0.000	0.000
486	C	543	GLY	0	-0.056	-0.018	41.582	-0.001	-0.001	0.000	0.000	0.000
487	C	544	ASN	0	-0.111	-0.052	41.191	0.000	0.000	0.000	0.000	0.000
488	C	545	NME	0	-0.007	0.007	40.376	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:46:ACE )