FMO DATABASE

FMODB ID: YYQM2

Calculation Name: 5A97-B-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5A97

Chain ID: B

ChEMBL ID:

UniProt ID: P27318

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	480
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-9157226.239834
FMO2-HF: Nuclear repulsion	8968998.060514
FMO2-HF: Total energy	-188228.17932
FMO2-MP2: Total energy	-188775.412045

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(B:-1:ACE )

Summations of interaction energy for fragment #1(B:-1:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.401	2.21	-0.006	-0.407	-0.396	0

Interaction energy analysis for fragmet #1(B:-1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.001

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	B	1	MET	0	-0.032	-0.010	3.851	1.188	1.997	-0.006	-0.407	-0.396
4	B	2	GLU	-1	-0.899	-0.939	7.229	-0.901	-0.901	0.000	0.000	0.000
5	B	3	ASN	0	-0.019	-0.033	9.502	0.133	0.133	0.000	0.000	0.000
6	B	4	LYS	1	0.960	0.973	7.194	0.176	0.176	0.000	0.000	0.000
7	B	5	ILE	0	-0.028	0.007	13.185	0.042	0.042	0.000	0.000	0.000
8	B	6	VAL	0	-0.028	-0.018	15.362	-0.008	-0.008	0.000	0.000	0.000
9	B	7	ALA	0	-0.001	-0.004	17.896	0.022	0.022	0.000	0.000	0.000
10	B	8	SER	0	-0.037	-0.039	21.672	-0.006	-0.006	0.000	0.000	0.000
11	B	9	THR	0	0.051	0.024	24.126	0.007	0.007	0.000	0.000	0.000
12	B	10	LYS	1	1.010	1.002	26.399	0.045	0.045	0.000	0.000	0.000
13	B	11	GLU	-1	-0.897	-0.959	28.335	-0.057	-0.057	0.000	0.000	0.000
14	B	12	GLU	-1	-0.798	-0.881	23.808	-0.107	-0.107	0.000	0.000	0.000
15	B	13	PHE	0	0.012	0.005	22.295	0.001	0.001	0.000	0.000	0.000
16	B	14	ASN	0	-0.025	-0.016	24.642	0.005	0.005	0.000	0.000	0.000
17	B	15	THR	0	-0.031	-0.007	24.475	0.008	0.008	0.000	0.000	0.000
18	B	16	TRP	0	0.046	0.029	17.394	0.008	0.008	0.000	0.000	0.000
19	B	17	TYR	0	0.016	-0.006	22.516	0.010	0.010	0.000	0.000	0.000
20	B	18	LYS	1	0.948	0.965	24.452	0.027	0.027	0.000	0.000	0.000
21	B	19	GLN	0	0.031	0.023	20.054	0.003	0.003	0.000	0.000	0.000
22	B	20	PHE	0	-0.008	-0.008	18.107	0.009	0.009	0.000	0.000	0.000
23	B	21	ALA	0	-0.008	-0.035	22.246	0.010	0.010	0.000	0.000	0.000
24	B	22	GLU	-1	-0.995	-0.994	25.575	0.014	0.014	0.000	0.000	0.000
25	B	23	LYS	1	0.988	1.012	17.507	-0.048	-0.048	0.000	0.000	0.000
26	B	24	HIS	1	0.763	0.864	19.071	-0.021	-0.021	0.000	0.000	0.000
27	B	25	LYS	1	0.909	0.973	24.399	-0.018	-0.018	0.000	0.000	0.000
28	B	26	LEU	0	-0.011	0.011	24.841	0.000	0.000	0.000	0.000	0.000
29	B	27	ASN	0	0.048	0.018	28.592	-0.003	-0.003	0.000	0.000	0.000
30	B	28	ASN	0	-0.009	0.000	32.080	0.001	0.001	0.000	0.000	0.000
31	B	29	LYS	1	0.927	0.981	34.519	-0.009	-0.009	0.000	0.000	0.000
32	B	30	TYR	0	0.045	-0.008	35.646	-0.001	-0.001	0.000	0.000	0.000
33	B	31	THR	0	-0.021	-0.013	32.345	0.000	0.000	0.000	0.000	0.000
34	B	32	GLU	-1	-0.960	-0.987	35.047	-0.014	-0.014	0.000	0.000	0.000
35	B	33	SER	0	-0.043	-0.033	30.281	0.000	0.000	0.000	0.000	0.000
36	B	34	ALA	0	-0.005	-0.003	29.394	0.003	0.003	0.000	0.000	0.000
37	B	35	SER	0	-0.030	-0.026	27.747	-0.002	-0.002	0.000	0.000	0.000
38	B	36	PHE	0	0.049	0.010	21.991	0.002	0.002	0.000	0.000	0.000
39	B	37	CYS	0	-0.044	0.011	27.762	0.004	0.004	0.000	0.000	0.000
40	B	38	ALA	0	0.018	0.006	31.194	-0.001	-0.001	0.000	0.000	0.000
41	B	39	GLU	-1	-0.949	-0.978	33.137	0.023	0.023	0.000	0.000	0.000
42	B	40	ILE	0	-0.047	-0.032	34.767	-0.001	-0.001	0.000	0.000	0.000
43	B	41	PRO	0	0.012	0.018	33.407	0.001	0.001	0.000	0.000	0.000
44	B	42	GLN	0	0.057	0.024	36.107	-0.003	-0.003	0.000	0.000	0.000
45	B	43	LEU	0	-0.027	-0.025	35.032	0.002	0.002	0.000	0.000	0.000
46	B	44	ASP	-1	-0.856	-0.934	38.803	0.009	0.009	0.000	0.000	0.000
47	B	45	THR	0	-0.016	-0.008	37.952	0.000	0.000	0.000	0.000	0.000
48	B	46	TYR	0	-0.015	-0.015	33.500	0.001	0.001	0.000	0.000	0.000
49	B	47	LYS	1	0.920	0.973	39.122	-0.007	-0.007	0.000	0.000	0.000
50	B	48	TYR	0	0.018	0.005	42.347	-0.001	-0.001	0.000	0.000	0.000
51	B	49	LYS	1	0.877	0.946	38.239	-0.020	-0.020	0.000	0.000	0.000
52	B	50	MET	0	-0.060	-0.011	38.421	0.000	0.000	0.000	0.000	0.000
53	B	51	GLU	-1	-0.885	-0.947	41.997	0.007	0.007	0.000	0.000	0.000
54	B	52	LEU	0	-0.033	-0.004	44.482	0.000	0.000	0.000	0.000	0.000
55	B	53	ALA	0	-0.048	-0.003	41.156	0.001	0.001	0.000	0.000	0.000
56	B	54	SER	0	0.033	0.004	42.998	-0.001	-0.001	0.000	0.000	0.000
57	B	55	THR	0	-0.037	-0.022	40.051	-0.001	-0.001	0.000	0.000	0.000
58	B	56	ASP	-1	-0.782	-0.907	39.159	0.003	0.003	0.000	0.000	0.000
59	B	57	ASN	0	-0.031	-0.020	35.050	-0.002	-0.002	0.000	0.000	0.000
60	B	58	GLU	-1	-0.892	-0.938	35.088	0.023	0.023	0.000	0.000	0.000
61	B	59	ARG	1	0.922	0.969	36.812	-0.005	-0.005	0.000	0.000	0.000
62	B	60	ASP	-1	-0.855	-0.913	33.607	0.001	0.001	0.000	0.000	0.000
63	B	61	ALA	0	-0.049	-0.015	32.218	0.000	0.000	0.000	0.000	0.000
64	B	62	ILE	0	-0.007	0.009	32.783	0.002	0.002	0.000	0.000	0.000
65	B	63	TYR	0	0.034	0.016	34.941	-0.001	-0.001	0.000	0.000	0.000
66	B	64	SER	0	-0.040	-0.037	29.693	0.000	0.000	0.000	0.000	0.000
67	B	65	SER	0	-0.014	-0.026	30.179	0.002	0.002	0.000	0.000	0.000
68	B	66	ALA	0	0.017	0.025	31.245	0.001	0.001	0.000	0.000	0.000
69	B	67	LEU	0	-0.009	-0.008	30.757	-0.001	-0.001	0.000	0.000	0.000
70	B	68	ILE	0	-0.050	0.006	26.007	-0.002	-0.002	0.000	0.000	0.000
71	B	69	GLU	-1	-0.897	-0.945	28.658	0.027	0.027	0.000	0.000	0.000
72	B	70	ALA	0	-0.020	-0.004	30.902	-0.001	-0.001	0.000	0.000	0.000
73	B	71	THR	0	-0.063	-0.068	29.005	-0.003	-0.003	0.000	0.000	0.000
74	B	72	ARG	1	0.855	0.939	22.543	-0.043	-0.043	0.000	0.000	0.000
75	B	73	PHE	0	0.038	0.010	24.591	-0.001	-0.001	0.000	0.000	0.000
76	B	74	CYS	0	-0.020	0.004	27.621	-0.001	-0.001	0.000	0.000	0.000
77	B	75	ALA	0	0.043	0.026	25.520	-0.004	-0.004	0.000	0.000	0.000
78	B	76	PRO	0	-0.035	-0.013	27.611	0.003	0.003	0.000	0.000	0.000
79	B	77	ILE	0	0.048	0.022	22.810	-0.007	-0.007	0.000	0.000	0.000
80	B	78	MET	0	0.008	0.015	24.454	-0.008	-0.008	0.000	0.000	0.000
81	B	79	GLU	-1	-0.780	-0.904	25.962	-0.046	-0.046	0.000	0.000	0.000
82	B	80	CYS	0	-0.017	0.003	23.118	-0.005	-0.005	0.000	0.000	0.000
83	B	81	ALA	0	0.003	0.022	21.188	-0.013	-0.013	0.000	0.000	0.000
84	B	82	TRP	0	-0.057	-0.031	21.748	-0.018	-0.018	0.000	0.000	0.000
85	B	83	ALA	0	0.010	-0.009	23.979	-0.011	-0.011	0.000	0.000	0.000
86	B	84	SER	0	0.030	0.016	19.021	-0.011	-0.011	0.000	0.000	0.000
87	B	85	CYS	0	-0.043	0.015	18.813	-0.025	-0.025	0.000	0.000	0.000
88	B	86	THR	0	0.047	0.017	16.534	0.006	0.006	0.000	0.000	0.000
89	B	87	GLY	0	0.017	0.014	19.186	-0.002	-0.002	0.000	0.000	0.000
90	B	88	THR	0	-0.047	-0.043	22.869	0.004	0.004	0.000	0.000	0.000
91	B	89	VAL	0	-0.001	0.005	18.835	0.002	0.002	0.000	0.000	0.000
92	B	90	LYS	1	0.888	0.944	21.427	0.159	0.159	0.000	0.000	0.000
93	B	91	ARG	1	0.907	0.951	22.669	0.112	0.112	0.000	0.000	0.000
94	B	92	GLY	0	0.002	0.014	25.377	0.009	0.009	0.000	0.000	0.000
95	B	93	LEU	0	-0.002	-0.016	20.875	0.006	0.006	0.000	0.000	0.000
96	B	94	GLU	-1	-0.873	-0.941	25.014	-0.138	-0.138	0.000	0.000	0.000
97	B	95	TRP	0	-0.058	-0.025	27.122	0.008	0.008	0.000	0.000	0.000
98	B	96	PHE	0	0.025	-0.004	28.313	0.010	0.010	0.000	0.000	0.000
99	B	97	ASP	-1	-0.881	-0.924	27.112	-0.124	-0.124	0.000	0.000	0.000
100	B	98	LYS	1	0.883	0.943	30.530	0.089	0.089	0.000	0.000	0.000
101	B	99	ASN	0	-0.034	-0.016	33.151	0.010	0.010	0.000	0.000	0.000
102	B	100	LYS	1	0.995	0.999	32.780	0.088	0.088	0.000	0.000	0.000
103	B	101	ASP	-1	-0.915	-0.977	35.141	-0.062	-0.062	0.000	0.000	0.000
104	B	102	SER	0	-0.054	-0.005	38.156	0.005	0.005	0.000	0.000	0.000
105	B	103	ASP	-1	-0.846	-0.939	40.441	-0.044	-0.044	0.000	0.000	0.000
106	B	104	THR	0	-0.127	-0.066	39.854	0.000	0.000	0.000	0.000	0.000
107	B	105	VAL	0	0.037	0.032	34.965	0.001	0.001	0.000	0.000	0.000
108	B	106	LYS	1	1.007	1.013	38.136	0.056	0.056	0.000	0.000	0.000
109	B	107	VAL	0	-0.001	-0.005	39.414	0.000	0.000	0.000	0.000	0.000
110	B	108	TRP	0	-0.002	-0.013	33.571	0.001	0.001	0.000	0.000	0.000
111	B	109	ASP	-1	-0.772	-0.874	33.316	-0.075	-0.075	0.000	0.000	0.000
112	B	110	ALA	0	-0.029	-0.021	35.905	-0.001	-0.001	0.000	0.000	0.000
113	B	111	ASN	0	-0.082	-0.039	38.153	0.002	0.002	0.000	0.000	0.000
114	B	112	TYR	0	-0.026	-0.028	31.826	0.001	0.001	0.000	0.000	0.000
115	B	113	GLN	0	0.033	-0.007	33.298	0.004	0.004	0.000	0.000	0.000
116	B	114	LYS	1	0.974	1.009	37.394	0.037	0.037	0.000	0.000	0.000
117	B	115	LEU	0	-0.039	-0.014	38.278	0.002	0.002	0.000	0.000	0.000
118	B	116	ARG	1	0.859	0.926	33.203	0.048	0.048	0.000	0.000	0.000
119	B	117	THR	0	0.027	0.025	37.921	0.001	0.001	0.000	0.000	0.000
120	B	118	GLU	-1	-0.894	-0.950	41.443	-0.029	-0.029	0.000	0.000	0.000
121	B	119	THR	0	-0.021	-0.012	42.553	-0.001	-0.001	0.000	0.000	0.000
122	B	120	PRO	0	-0.037	-0.021	42.285	-0.001	-0.001	0.000	0.000	0.000
123	B	121	PRO	0	0.051	0.034	44.289	0.002	0.002	0.000	0.000	0.000
124	B	122	ALA	0	0.071	0.016	45.891	-0.002	-0.002	0.000	0.000	0.000
125	B	123	GLU	-1	-0.921	-0.976	46.710	-0.031	-0.031	0.000	0.000	0.000
126	B	124	ALA	0	0.037	0.014	42.448	-0.002	-0.002	0.000	0.000	0.000
127	B	125	LEU	0	-0.017	0.013	41.968	-0.003	-0.003	0.000	0.000	0.000
128	B	126	LEU	0	-0.041	-0.033	42.394	-0.001	-0.001	0.000	0.000	0.000
129	B	127	ALA	0	-0.026	0.005	41.941	-0.001	-0.001	0.000	0.000	0.000
130	B	128	TYR	0	0.047	0.007	33.992	-0.001	-0.001	0.000	0.000	0.000
131	B	129	GLN	0	-0.032	-0.025	38.299	-0.003	-0.003	0.000	0.000	0.000
132	B	130	LYS	1	0.925	0.958	39.908	0.036	0.036	0.000	0.000	0.000
133	B	131	ALA	0	-0.002	0.015	36.624	-0.002	-0.002	0.000	0.000	0.000
134	B	132	ALA	0	0.023	0.023	35.140	-0.003	-0.003	0.000	0.000	0.000
135	B	133	LEU	0	-0.054	-0.040	35.705	-0.002	-0.002	0.000	0.000	0.000
136	B	134	ASN	0	-0.016	-0.013	37.849	0.001	0.001	0.000	0.000	0.000
137	B	135	TRP	0	0.019	0.027	27.615	0.002	0.002	0.000	0.000	0.000
138	B	136	ARG	1	0.785	0.877	33.125	0.050	0.050	0.000	0.000	0.000
139	B	137	LYS	1	0.865	0.943	34.054	0.053	0.053	0.000	0.000	0.000
140	B	138	ASP	-1	-0.841	-0.928	34.288	-0.064	-0.064	0.000	0.000	0.000
141	B	139	VAL	0	-0.057	-0.018	28.392	-0.005	-0.005	0.000	0.000	0.000
142	B	140	GLY	0	0.004	0.005	30.005	-0.004	-0.004	0.000	0.000	0.000
143	B	141	PHE	0	-0.030	-0.016	27.421	0.001	0.001	0.000	0.000	0.000
144	B	142	SER	0	0.025	0.009	30.998	0.002	0.002	0.000	0.000	0.000
145	B	143	ILE	0	-0.005	-0.003	28.527	0.001	0.001	0.000	0.000	0.000
146	B	144	GLY	0	0.002	-0.013	32.766	0.003	0.003	0.000	0.000	0.000
147	B	145	GLU	-1	-0.910	-0.953	35.162	-0.024	-0.024	0.000	0.000	0.000
148	B	146	TYR	0	-0.002	0.021	33.110	-0.001	-0.001	0.000	0.000	0.000
149	B	147	THR	0	0.007	0.014	30.233	-0.002	-0.002	0.000	0.000	0.000
150	B	148	SER	0	-0.018	-0.005	33.433	-0.002	-0.002	0.000	0.000	0.000
151	B	149	ILE	0	-0.027	-0.029	36.941	0.000	0.000	0.000	0.000	0.000
152	B	150	LEU	0	0.013	0.011	39.619	0.002	0.002	0.000	0.000	0.000
153	B	151	LYS	1	0.942	0.960	42.044	0.033	0.033	0.000	0.000	0.000
154	B	152	LYS	1	0.945	0.969	45.512	0.023	0.023	0.000	0.000	0.000
155	B	153	ALA	0	0.033	0.018	47.521	-0.001	-0.001	0.000	0.000	0.000
156	B	154	VAL	0	-0.011	0.012	47.587	0.000	0.000	0.000	0.000	0.000
157	B	155	ALA	0	-0.035	-0.011	49.344	0.001	0.001	0.000	0.000	0.000
158	B	156	ALA	0	0.059	0.020	51.312	0.000	0.000	0.000	0.000	0.000
159	B	157	GLU	-1	-0.909	-0.959	53.263	-0.007	-0.007	0.000	0.000	0.000
160	B	158	TYR	0	-0.052	-0.052	43.310	0.000	0.000	0.000	0.000	0.000
161	B	159	LYS	1	0.935	0.989	49.633	0.003	0.003	0.000	0.000	0.000
162	B	160	VAL	0	-0.007	-0.010	47.222	0.000	0.000	0.000	0.000	0.000
163	B	161	PRO	0	-0.002	-0.001	46.686	0.000	0.000	0.000	0.000	0.000
164	B	162	GLY	0	0.042	0.008	49.866	0.000	0.000	0.000	0.000	0.000
165	B	163	THR	0	-0.004	-0.014	47.755	0.000	0.000	0.000	0.000	0.000
166	B	164	VAL	0	0.072	0.040	45.682	0.000	0.000	0.000	0.000	0.000
167	B	165	ILE	0	-0.022	0.004	48.979	-0.001	-0.001	0.000	0.000	0.000
168	B	166	ASN	0	0.016	-0.005	51.562	-0.001	-0.001	0.000	0.000	0.000
169	B	167	ASN	0	0.043	0.025	46.562	-0.001	-0.001	0.000	0.000	0.000
170	B	168	ILE	0	0.043	0.015	45.305	-0.001	-0.001	0.000	0.000	0.000
171	B	169	LYS	1	0.939	0.966	48.761	0.003	0.003	0.000	0.000	0.000
172	B	170	GLU	-1	-0.851	-0.901	50.393	-0.002	-0.002	0.000	0.000	0.000
173	B	171	MET	0	0.004	0.024	42.918	-0.001	-0.001	0.000	0.000	0.000
174	B	172	LEU	0	0.028	0.013	48.390	-0.001	-0.001	0.000	0.000	0.000
175	B	173	SER	0	-0.020	-0.008	50.128	-0.001	-0.001	0.000	0.000	0.000
176	B	174	ASP	-1	-0.817	-0.892	48.349	-0.009	-0.009	0.000	0.000	0.000
177	B	175	MET	0	-0.019	-0.009	45.727	-0.001	-0.001	0.000	0.000	0.000
178	B	176	ILE	0	-0.066	-0.022	49.200	-0.001	-0.001	0.000	0.000	0.000
179	B	177	ARG	1	0.894	0.941	52.179	0.007	0.007	0.000	0.000	0.000
180	B	178	ARG	1	0.822	0.898	45.909	0.011	0.011	0.000	0.000	0.000
181	B	179	ARG	1	0.894	0.944	50.364	0.016	0.016	0.000	0.000	0.000
182	B	180	ASN	0	0.002	-0.017	51.557	-0.001	-0.001	0.000	0.000	0.000
183	B	181	ARG	1	0.971	0.998	50.693	0.011	0.011	0.000	0.000	0.000
184	B	182	ILE	0	-0.045	-0.004	47.918	0.000	0.000	0.000	0.000	0.000
185	B	183	ILE	0	-0.043	-0.022	52.151	-0.001	-0.001	0.000	0.000	0.000
186	B	184	ASN	0	-0.019	0.047	54.891	0.000	0.000	0.000	0.000	0.000
187	B	185	GLY	0	0.018	-0.009	57.287	0.000	0.000	0.000	0.000	0.000
188	B	186	GLY	0	0.010	-0.029	56.579	0.000	0.000	0.000	0.000	0.000
189	B	187	NME	0	-0.011	0.012	58.277	0.000	0.000	0.000	0.000	0.000
190	B	195	ACE	0	0.003	-0.008	72.549	0.000	0.000	0.000	0.000	0.000
191	B	196	VAL	0	0.024	-0.002	71.531	0.000	0.000	0.000	0.000	0.000
192	B	197	GLY	0	0.012	0.008	69.368	0.000	0.000	0.000	0.000	0.000
193	B	198	ARG	1	0.926	0.956	67.276	0.009	0.009	0.000	0.000	0.000
194	B	199	GLU	-1	-0.818	-0.905	69.392	-0.009	-0.009	0.000	0.000	0.000
195	B	200	HIS	0	0.059	0.026	69.606	0.000	0.000	0.000	0.000	0.000
196	B	201	LEU	0	-0.024	-0.012	63.779	0.000	0.000	0.000	0.000	0.000
197	B	202	ASP	-1	-0.839	-0.910	66.024	-0.011	-0.011	0.000	0.000	0.000
198	B	203	TRP	0	0.065	0.039	67.726	-0.001	-0.001	0.000	0.000	0.000
199	B	204	CYS	0	-0.049	-0.024	64.639	-0.001	-0.001	0.000	0.000	0.000
200	B	205	ARG	1	0.819	0.894	61.796	0.012	0.012	0.000	0.000	0.000
201	B	206	GLU	-1	-0.915	-0.963	64.078	-0.011	-0.011	0.000	0.000	0.000
202	B	207	PHE	0	-0.027	0.010	65.021	0.000	0.000	0.000	0.000	0.000
203	B	208	ALA	0	-0.010	-0.015	60.988	-0.001	-0.001	0.000	0.000	0.000
204	B	209	SER	0	-0.154	-0.090	61.774	0.000	0.000	0.000	0.000	0.000
205	B	210	GLY	0	0.064	0.027	62.847	0.000	0.000	0.000	0.000	0.000
206	B	211	LYS	1	0.931	0.985	64.839	0.011	0.011	0.000	0.000	0.000
207	B	212	PHE	0	0.036	-0.002	67.051	0.000	0.000	0.000	0.000	0.000
208	B	213	LEU	0	0.036	0.007	68.890	0.000	0.000	0.000	0.000	0.000
209	B	214	ASN	0	0.006	0.014	70.664	0.000	0.000	0.000	0.000	0.000
210	B	215	ALA	0	-0.047	-0.019	70.096	0.000	0.000	0.000	0.000	0.000
211	B	216	PHE	0	-0.017	-0.013	72.070	0.000	0.000	0.000	0.000	0.000
212	B	217	ASN	0	-0.039	-0.016	75.277	0.000	0.000	0.000	0.000	0.000
213	B	218	PRO	0	0.007	0.018	73.087	0.000	0.000	0.000	0.000	0.000
214	B	219	PRO	0	0.039	0.028	73.488	0.000	0.000	0.000	0.000	0.000
215	B	220	TRP	0	-0.117	-0.062	69.497	0.000	0.000	0.000	0.000	0.000
216	B	221	GLY	0	-0.013	-0.007	76.446	0.000	0.000	0.000	0.000	0.000
217	B	222	GLU	-1	-0.872	-0.937	76.528	-0.011	-0.011	0.000	0.000	0.000
218	B	223	ILE	0	0.010	-0.001	70.129	0.000	0.000	0.000	0.000	0.000
219	B	224	ASN	0	0.010	-0.006	70.157	-0.001	-0.001	0.000	0.000	0.000
220	B	225	LYS	1	0.958	1.004	71.862	0.010	0.010	0.000	0.000	0.000
221	B	226	ALA	0	0.031	0.024	71.357	0.000	0.000	0.000	0.000	0.000
222	B	227	GLY	0	-0.002	-0.009	71.075	0.001	0.001	0.000	0.000	0.000
223	B	228	LYS	1	0.942	0.944	72.425	0.010	0.010	0.000	0.000	0.000
224	B	229	SER	0	-0.003	0.008	67.390	0.000	0.000	0.000	0.000	0.000
225	B	230	GLY	0	0.055	0.041	69.274	0.000	0.000	0.000	0.000	0.000
226	B	231	TYR	0	0.003	-0.002	63.560	0.000	0.000	0.000	0.000	0.000
227	B	232	PRO	0	0.047	0.013	66.571	0.001	0.001	0.000	0.000	0.000
228	B	233	LEU	0	0.002	-0.003	67.200	0.000	0.000	0.000	0.000	0.000
229	B	234	LEU	0	0.073	0.045	65.444	0.000	0.000	0.000	0.000	0.000
230	B	235	ALA	0	0.003	0.000	63.268	0.000	0.000	0.000	0.000	0.000
231	B	236	THR	0	-0.009	-0.010	62.506	0.000	0.000	0.000	0.000	0.000
232	B	237	GLY	0	-0.014	-0.009	63.374	0.000	0.000	0.000	0.000	0.000
233	B	238	LEU	0	-0.005	-0.016	60.485	0.000	0.000	0.000	0.000	0.000
234	B	239	ALA	0	0.017	0.009	58.700	0.000	0.000	0.000	0.000	0.000
235	B	240	LYS	1	0.968	0.985	58.440	0.013	0.013	0.000	0.000	0.000
236	B	241	LEU	0	0.005	-0.002	59.572	0.000	0.000	0.000	0.000	0.000
237	B	242	VAL	0	-0.051	-0.017	53.755	0.000	0.000	0.000	0.000	0.000
238	B	243	GLU	-1	-0.958	-0.976	54.702	-0.016	-0.016	0.000	0.000	0.000
239	B	244	LEU	0	-0.057	-0.007	55.404	0.000	0.000	0.000	0.000	0.000
240	B	245	GLU	-1	-0.819	-0.914	55.848	-0.013	-0.013	0.000	0.000	0.000
241	B	246	GLY	0	0.028	0.029	52.479	-0.001	-0.001	0.000	0.000	0.000
242	B	247	LYS	1	0.890	0.926	46.605	0.027	0.027	0.000	0.000	0.000
243	B	248	ASP	-1	-0.836	-0.931	52.038	-0.020	-0.020	0.000	0.000	0.000
244	B	249	VAL	0	0.011	0.013	53.323	0.000	0.000	0.000	0.000	0.000
245	B	250	MET	0	0.014	0.006	54.661	0.001	0.001	0.000	0.000	0.000
246	B	251	ASP	-1	-0.939	-0.960	51.747	-0.025	-0.025	0.000	0.000	0.000
247	B	252	LYS	1	0.914	0.955	55.087	0.017	0.017	0.000	0.000	0.000
248	B	253	ALA	0	0.057	0.030	58.044	0.000	0.000	0.000	0.000	0.000
249	B	254	LYS	1	0.899	0.959	53.672	0.025	0.025	0.000	0.000	0.000
250	B	255	ALA	0	-0.020	-0.013	57.981	0.000	0.000	0.000	0.000	0.000
251	B	256	SER	0	0.023	0.001	59.727	0.000	0.000	0.000	0.000	0.000
252	B	257	ILE	0	-0.011	-0.005	61.720	0.000	0.000	0.000	0.000	0.000
253	B	258	ALA	0	-0.018	-0.005	60.994	0.000	0.000	0.000	0.000	0.000
254	B	259	GLN	0	0.000	-0.003	63.106	0.000	0.000	0.000	0.000	0.000
255	B	260	LEU	0	0.004	0.017	65.400	0.000	0.000	0.000	0.000	0.000
256	B	261	GLU	-1	-0.932	-0.982	64.939	-0.018	-0.018	0.000	0.000	0.000
257	B	262	GLY	0	-0.037	-0.020	66.593	0.000	0.000	0.000	0.000	0.000
258	B	263	TRP	0	0.042	0.014	67.720	0.000	0.000	0.000	0.000	0.000
259	B	264	VAL	0	0.018	0.001	70.918	0.000	0.000	0.000	0.000	0.000
260	B	265	LYS	1	0.904	0.946	67.142	0.018	0.018	0.000	0.000	0.000
261	B	266	GLU	-1	-0.961	-0.962	71.383	-0.014	-0.014	0.000	0.000	0.000
262	B	267	ASN	0	-0.055	-0.028	72.987	0.001	0.001	0.000	0.000	0.000
263	B	268	LYS	1	0.953	0.968	73.505	0.015	0.015	0.000	0.000	0.000
264	B	269	ASP	-1	-0.884	-0.937	77.045	-0.012	-0.012	0.000	0.000	0.000
265	B	270	GLN	0	-0.071	-0.028	79.508	0.001	0.001	0.000	0.000	0.000
266	B	271	VAL	0	-0.079	-0.032	76.351	0.000	0.000	0.000	0.000	0.000
267	B	272	ASP	-1	-0.844	-0.923	79.775	-0.012	-0.012	0.000	0.000	0.000
268	B	273	GLN	0	0.028	-0.021	75.989	0.000	0.000	0.000	0.000	0.000
269	B	274	ASP	-1	-0.856	-0.902	75.977	-0.014	-0.014	0.000	0.000	0.000
270	B	275	LYS	1	0.944	0.964	76.263	0.011	0.011	0.000	0.000	0.000
271	B	276	ALA	0	-0.013	-0.001	74.327	0.000	0.000	0.000	0.000	0.000
272	B	277	GLU	-1	-0.915	-0.970	71.779	-0.017	-0.017	0.000	0.000	0.000
273	B	278	ASP	-1	-0.912	-0.951	71.381	-0.015	-0.015	0.000	0.000	0.000
274	B	279	LEU	0	-0.059	-0.019	71.545	0.000	0.000	0.000	0.000	0.000
275	B	280	LEU	0	-0.011	-0.018	67.536	0.000	0.000	0.000	0.000	0.000
276	B	281	LYS	1	0.868	0.932	67.203	0.016	0.016	0.000	0.000	0.000
277	B	282	GLY	0	0.055	0.038	67.390	0.000	0.000	0.000	0.000	0.000
278	B	283	VAL	0	0.013	0.008	65.214	0.000	0.000	0.000	0.000	0.000
279	B	284	ARG	1	0.901	0.944	62.762	0.018	0.018	0.000	0.000	0.000
280	B	285	GLU	-1	-0.929	-0.959	62.671	-0.018	-0.018	0.000	0.000	0.000
281	B	286	SER	0	0.003	0.007	63.664	0.000	0.000	0.000	0.000	0.000
282	B	287	TYR	0	-0.065	-0.038	56.312	-0.001	-0.001	0.000	0.000	0.000
283	B	288	LYS	1	0.945	0.953	58.546	0.022	0.022	0.000	0.000	0.000
284	B	289	THR	0	0.002	0.002	58.926	-0.001	-0.001	0.000	0.000	0.000
285	B	290	ALA	0	0.018	0.014	59.928	0.000	0.000	0.000	0.000	0.000
286	B	291	LEU	0	-0.063	-0.028	53.853	-0.001	-0.001	0.000	0.000	0.000
287	B	292	ALA	0	-0.030	-0.010	55.213	-0.001	-0.001	0.000	0.000	0.000
288	B	293	LEU	0	0.035	0.017	56.269	0.000	0.000	0.000	0.000	0.000
289	B	294	ALA	0	0.003	0.006	54.217	0.000	0.000	0.000	0.000	0.000
290	B	295	LYS	1	0.877	0.931	50.879	0.027	0.027	0.000	0.000	0.000
291	B	296	GLN	0	0.015	0.016	51.803	0.000	0.000	0.000	0.000	0.000
292	B	297	SER	0	-0.007	0.014	53.663	0.000	0.000	0.000	0.000	0.000
293	B	298	ASN	0	0.043	0.000	51.069	-0.002	-0.002	0.000	0.000	0.000
294	B	299	ALA	0	0.028	0.013	49.748	-0.001	-0.001	0.000	0.000	0.000
295	B	300	PHE	0	-0.035	-0.010	47.123	-0.001	-0.001	0.000	0.000	0.000
296	B	301	ARG	1	0.942	0.970	47.069	0.021	0.021	0.000	0.000	0.000
297	B	302	ALA	0	0.022	0.031	45.140	-0.001	-0.001	0.000	0.000	0.000
298	B	303	GLN	0	-0.023	-0.026	44.005	-0.002	-0.002	0.000	0.000	0.000
299	B	304	GLY	0	-0.030	-0.029	43.655	-0.002	-0.002	0.000	0.000	0.000
300	B	305	ALA	0	0.009	0.012	41.079	-0.003	-0.003	0.000	0.000	0.000
301	B	306	GLN	0	-0.018	-0.006	39.196	-0.001	-0.001	0.000	0.000	0.000
302	B	307	ILE	0	0.003	-0.002	33.042	-0.002	-0.002	0.000	0.000	0.000
303	B	308	ASP	-1	-0.797	-0.869	33.360	-0.051	-0.051	0.000	0.000	0.000
304	B	309	THR	0	-0.011	-0.023	29.124	-0.003	-0.003	0.000	0.000	0.000
305	B	310	VAL	0	0.013	0.017	26.954	-0.005	-0.005	0.000	0.000	0.000
306	B	311	PHE	0	0.010	0.018	28.377	-0.008	-0.008	0.000	0.000	0.000
307	B	312	SER	0	0.028	-0.015	29.909	-0.006	-0.006	0.000	0.000	0.000
308	B	313	SER	0	-0.034	-0.009	25.482	-0.004	-0.004	0.000	0.000	0.000
309	B	314	TYR	0	-0.021	-0.043	23.212	-0.013	-0.013	0.000	0.000	0.000
310	B	315	TYR	0	-0.055	-0.043	26.082	-0.007	-0.007	0.000	0.000	0.000
311	B	316	TRP	0	-0.019	-0.035	26.345	-0.004	-0.004	0.000	0.000	0.000
312	B	317	LEU	0	-0.029	-0.005	20.569	-0.006	-0.006	0.000	0.000	0.000
313	B	318	TRP	0	-0.022	-0.012	23.187	-0.007	-0.007	0.000	0.000	0.000
314	B	319	LYS	1	0.882	0.954	25.391	0.077	0.077	0.000	0.000	0.000
315	B	320	ALA	0	-0.047	-0.024	22.785	0.003	0.003	0.000	0.000	0.000
316	B	321	GLY	0	-0.072	-0.031	22.592	-0.007	-0.007	0.000	0.000	0.000
317	B	322	VAL	0	-0.035	-0.010	17.828	-0.021	-0.021	0.000	0.000	0.000
318	B	323	THR	0	0.024	0.007	17.394	0.000	0.000	0.000	0.000	0.000
319	B	324	PRO	0	0.065	0.000	17.579	-0.015	-0.015	0.000	0.000	0.000
320	B	325	VAL	0	0.009	0.012	12.302	-0.020	-0.020	0.000	0.000	0.000
321	B	326	THR	0	0.020	0.011	12.621	-0.060	-0.060	0.000	0.000	0.000
322	B	327	PHE	0	0.004	0.034	14.409	0.015	0.015	0.000	0.000	0.000
323	B	328	PRO	0	0.033	0.009	11.054	0.054	0.054	0.000	0.000	0.000
324	B	329	SER	0	-0.002	-0.013	11.074	0.049	0.049	0.000	0.000	0.000
325	B	330	VAL	0	-0.021	-0.003	12.323	0.060	0.060	0.000	0.000	0.000
326	B	331	SER	0	0.003	-0.020	14.937	0.034	0.034	0.000	0.000	0.000
327	B	332	GLN	0	0.013	0.004	10.403	0.000	0.000	0.000	0.000	0.000
328	B	333	PHE	0	-0.010	-0.014	13.610	0.045	0.045	0.000	0.000	0.000
329	B	334	LEU	0	-0.014	-0.016	15.800	0.026	0.026	0.000	0.000	0.000
330	B	335	PHE	0	0.018	0.023	15.329	0.016	0.016	0.000	0.000	0.000
331	B	336	GLU	-1	-0.862	-0.937	13.392	0.102	0.102	0.000	0.000	0.000
332	B	337	LEU	0	-0.092	-0.063	17.420	0.012	0.012	0.000	0.000	0.000
333	B	338	GLY	0	0.044	0.030	20.561	0.005	0.005	0.000	0.000	0.000
334	B	339	LYS	1	0.879	0.976	16.492	-0.082	-0.082	0.000	0.000	0.000
335	B	340	ASN	0	-0.063	-0.040	21.251	0.004	0.004	0.000	0.000	0.000
336	B	341	PRO	0	0.080	0.035	23.394	-0.007	-0.007	0.000	0.000	0.000
337	B	342	LYS	1	0.871	0.976	21.725	-0.011	-0.011	0.000	0.000	0.000
338	B	343	GLY	0	0.098	0.051	26.628	-0.004	-0.004	0.000	0.000	0.000
339	B	344	GLN	0	0.073	0.001	27.877	-0.003	-0.003	0.000	0.000	0.000
340	B	345	LYS	1	1.041	1.022	28.509	0.011	0.011	0.000	0.000	0.000
341	B	346	LYS	1	0.921	0.956	24.698	-0.025	-0.025	0.000	0.000	0.000
342	B	347	MET	0	0.018	0.010	23.420	0.000	0.000	0.000	0.000	0.000
343	B	348	GLN	0	0.032	0.011	23.666	-0.004	-0.004	0.000	0.000	0.000
344	B	349	LYS	1	0.932	0.979	24.793	-0.002	-0.002	0.000	0.000	0.000
345	B	350	ALA	0	-0.009	0.004	19.966	-0.001	-0.001	0.000	0.000	0.000
346	B	351	LEU	0	-0.007	0.001	19.613	-0.007	-0.007	0.000	0.000	0.000
347	B	352	ILE	0	-0.030	-0.011	21.000	-0.010	-0.010	0.000	0.000	0.000
348	B	353	ASN	0	-0.033	-0.022	19.831	-0.004	-0.004	0.000	0.000	0.000
349	B	354	THR	0	-0.042	-0.005	15.262	0.001	0.001	0.000	0.000	0.000
350	B	355	PRO	0	0.056	0.029	13.327	-0.007	-0.007	0.000	0.000	0.000
351	B	356	LEU	0	-0.037	-0.011	11.376	-0.029	-0.029	0.000	0.000	0.000
352	B	357	LYS	1	1.005	0.981	15.345	0.220	0.220	0.000	0.000	0.000
353	B	358	TRP	0	0.011	0.002	14.542	0.042	0.042	0.000	0.000	0.000
354	B	359	GLY	0	0.020	0.024	18.691	0.015	0.015	0.000	0.000	0.000
355	B	360	LYS	1	1.007	0.993	20.164	0.081	0.081	0.000	0.000	0.000
356	B	361	ARG	1	0.946	0.976	22.665	0.131	0.131	0.000	0.000	0.000
357	B	362	LEU	0	0.017	0.004	21.565	0.006	0.006	0.000	0.000	0.000
358	B	363	ILE	0	-0.027	-0.015	24.531	0.009	0.009	0.000	0.000	0.000
359	B	364	GLU	-1	-0.923	-0.972	26.462	-0.071	-0.071	0.000	0.000	0.000
360	B	365	LEU	0	-0.061	-0.014	26.823	0.003	0.003	0.000	0.000	0.000
361	B	366	PHE	0	-0.055	-0.004	26.542	0.005	0.005	0.000	0.000	0.000
362	B	367	ALA	0	0.001	-0.010	31.241	0.001	0.001	0.000	0.000	0.000
363	B	368	ASP	-1	-0.885	-0.926	34.920	-0.032	-0.032	0.000	0.000	0.000
364	B	369	ASN	0	-0.084	-0.066	35.080	-0.001	-0.001	0.000	0.000	0.000
365	B	370	ASP	-1	-0.916	-0.955	37.775	-0.020	-0.020	0.000	0.000	0.000
366	B	371	PHE	0	-0.048	-0.021	39.562	0.000	0.000	0.000	0.000	0.000
367	B	372	THR	0	0.028	0.011	41.475	0.001	0.001	0.000	0.000	0.000
368	B	373	GLU	-1	-0.959	-0.966	45.026	-0.020	-0.020	0.000	0.000	0.000
369	B	374	ASN	0	0.063	0.032	44.208	-0.001	-0.001	0.000	0.000	0.000
370	B	375	ARG	1	0.949	0.957	36.715	0.023	0.023	0.000	0.000	0.000
371	B	376	ILE	0	-0.072	-0.024	40.653	-0.002	-0.002	0.000	0.000	0.000
372	B	377	TYR	0	-0.007	-0.015	42.738	-0.001	-0.001	0.000	0.000	0.000
373	B	378	MET	0	-0.030	0.010	37.165	-0.002	-0.002	0.000	0.000	0.000
374	B	379	HIS	0	0.077	0.033	38.082	-0.002	-0.002	0.000	0.000	0.000
375	B	380	PRO	0	-0.008	0.016	36.338	-0.001	-0.001	0.000	0.000	0.000
376	B	381	CYS	0	-0.021	0.013	33.657	-0.003	-0.003	0.000	0.000	0.000
377	B	382	VAL	0	0.061	0.045	32.754	-0.005	-0.005	0.000	0.000	0.000
378	B	383	LEU	0	-0.025	0.007	26.504	0.003	0.003	0.000	0.000	0.000
379	B	384	THR	0	0.042	0.002	30.733	0.005	0.005	0.000	0.000	0.000
380	B	385	SER	0	0.057	0.009	29.087	-0.004	-0.004	0.000	0.000	0.000
381	B	386	GLY	0	0.038	0.026	29.232	0.000	0.000	0.000	0.000	0.000
382	B	387	ARG	1	0.847	0.905	30.716	0.040	0.040	0.000	0.000	0.000
383	B	388	MET	0	0.044	0.028	22.957	-0.007	-0.007	0.000	0.000	0.000
384	B	389	SER	0	-0.027	-0.014	25.788	-0.004	-0.004	0.000	0.000	0.000
385	B	390	GLU	-1	-0.847	-0.920	27.671	-0.042	-0.042	0.000	0.000	0.000
386	B	391	LEU	0	0.038	0.011	22.852	-0.004	-0.004	0.000	0.000	0.000
387	B	392	GLY	0	-0.015	0.004	22.748	-0.007	-0.007	0.000	0.000	0.000
388	B	393	ILE	0	-0.016	-0.004	23.176	0.000	0.000	0.000	0.000	0.000
389	B	394	SER	0	-0.057	-0.040	24.627	0.000	0.000	0.000	0.000	0.000
390	B	395	PHE	0	-0.008	-0.020	19.493	-0.006	-0.006	0.000	0.000	0.000
391	B	396	GLY	0	0.032	0.032	18.885	-0.013	-0.013	0.000	0.000	0.000
392	B	397	ALA	0	0.008	-0.005	19.939	0.012	0.012	0.000	0.000	0.000
393	B	398	VAL	0	-0.020	-0.016	17.697	0.014	0.014	0.000	0.000	0.000
394	B	399	PRO	0	0.005	0.036	13.633	-0.023	-0.023	0.000	0.000	0.000
395	B	400	VAL	0	0.013	-0.008	13.151	0.001	0.001	0.000	0.000	0.000
396	B	401	THR	0	-0.021	-0.004	8.756	-0.014	-0.014	0.000	0.000	0.000
397	B	402	SER	0	-0.037	-0.025	9.627	0.020	0.020	0.000	0.000	0.000
398	B	403	PRO	0	0.050	0.027	11.861	0.029	0.029	0.000	0.000	0.000
399	B	404	ASP	-1	-0.850	-0.927	15.003	0.045	0.045	0.000	0.000	0.000
400	B	405	ASP	-1	-0.882	-0.939	12.918	0.153	0.153	0.000	0.000	0.000
401	B	406	ALA	0	-0.015	-0.017	16.363	-0.001	-0.001	0.000	0.000	0.000
402	B	407	ALA	0	-0.033	-0.011	19.386	-0.002	-0.002	0.000	0.000	0.000
403	B	408	GLN	0	-0.003	-0.002	15.469	0.000	0.000	0.000	0.000	0.000
404	B	409	GLY	0	0.021	0.035	20.995	-0.001	-0.001	0.000	0.000	0.000
405	B	410	SER	0	-0.088	-0.066	20.463	0.003	0.003	0.000	0.000	0.000
406	B	411	GLY	0	0.004	0.009	22.587	-0.006	-0.006	0.000	0.000	0.000
407	B	412	HIS	0	0.011	0.000	21.817	-0.006	-0.006	0.000	0.000	0.000
408	B	413	THR	0	0.060	0.022	27.203	0.000	0.000	0.000	0.000	0.000
409	B	414	LYS	1	0.887	0.944	29.989	0.034	0.034	0.000	0.000	0.000
410	B	415	ALA	0	0.020	0.007	28.441	-0.001	-0.001	0.000	0.000	0.000
411	B	416	VAL	0	0.042	0.029	30.540	0.002	0.002	0.000	0.000	0.000
412	B	417	LEU	0	-0.060	-0.034	33.932	0.001	0.001	0.000	0.000	0.000
413	B	418	ASN	0	-0.013	0.001	30.812	-0.003	-0.003	0.000	0.000	0.000
414	B	419	TYR	0	-0.032	-0.017	32.999	0.002	0.002	0.000	0.000	0.000
415	B	420	LYS	1	0.935	0.982	36.209	0.004	0.004	0.000	0.000	0.000
416	B	421	THR	0	0.008	-0.009	39.347	0.001	0.001	0.000	0.000	0.000
417	B	422	LYS	1	0.949	0.977	41.882	0.010	0.010	0.000	0.000	0.000
418	B	423	THR	0	0.054	0.002	44.900	0.001	0.001	0.000	0.000	0.000
419	B	424	GLU	-1	-0.970	-0.973	45.263	-0.001	-0.001	0.000	0.000	0.000
420	B	425	VAL	0	-0.042	-0.015	40.937	0.001	0.001	0.000	0.000	0.000
421	B	426	GLY	0	0.036	0.015	42.946	0.001	0.001	0.000	0.000	0.000
422	B	427	ASN	0	-0.041	-0.018	43.312	0.000	0.000	0.000	0.000	0.000
423	B	428	PRO	0	0.075	0.042	38.422	0.000	0.000	0.000	0.000	0.000
424	B	429	CYS	0	-0.026	0.002	38.252	0.000	0.000	0.000	0.000	0.000
425	B	430	ALA	0	0.049	0.016	39.649	0.000	0.000	0.000	0.000	0.000
426	B	431	CYS	0	-0.031	-0.010	41.741	0.001	0.001	0.000	0.000	0.000
427	B	432	ILE	0	0.017	0.005	35.747	0.001	0.001	0.000	0.000	0.000
428	B	433	ILE	0	-0.052	-0.034	39.034	0.000	0.000	0.000	0.000	0.000
429	B	434	SER	0	0.001	-0.005	40.363	0.000	0.000	0.000	0.000	0.000
430	B	435	SER	0	0.061	0.036	40.015	0.001	0.001	0.000	0.000	0.000
431	B	436	LEU	0	-0.040	-0.033	35.408	0.000	0.000	0.000	0.000	0.000
432	B	437	PHE	0	-0.018	-0.010	39.376	0.000	0.000	0.000	0.000	0.000
433	B	438	GLU	-1	-0.943	-0.980	42.498	0.004	0.004	0.000	0.000	0.000
434	B	439	ILE	0	-0.011	-0.005	38.119	0.001	0.001	0.000	0.000	0.000
435	B	440	GLN	0	0.003	-0.012	39.052	0.000	0.000	0.000	0.000	0.000
436	B	441	LYS	1	0.889	0.927	41.404	0.000	0.000	0.000	0.000	0.000
437	B	442	ALA	0	-0.018	0.010	43.670	0.000	0.000	0.000	0.000	0.000
438	B	443	GLY	0	-0.035	-0.020	41.891	0.001	0.001	0.000	0.000	0.000
439	B	444	TYR	0	-0.115	-0.089	37.043	0.000	0.000	0.000	0.000	0.000
440	B	445	ASP	-1	-0.821	-0.881	43.412	-0.004	-0.004	0.000	0.000	0.000
441	B	446	ILE	0	0.002	-0.020	44.259	-0.001	-0.001	0.000	0.000	0.000
442	B	447	GLU	-1	-0.962	-0.986	45.901	-0.007	-0.007	0.000	0.000	0.000
443	B	448	SER	0	-0.002	-0.010	46.582	-0.001	-0.001	0.000	0.000	0.000
444	B	449	MET	0	-0.103	-0.029	41.214	-0.001	-0.001	0.000	0.000	0.000
445	B	450	ASP	-1	-0.813	-0.905	42.046	-0.018	-0.018	0.000	0.000	0.000
446	B	451	ILE	0	-0.094	-0.061	38.870	-0.001	-0.001	0.000	0.000	0.000
447	B	452	VAL	0	0.066	0.052	40.256	0.000	0.000	0.000	0.000	0.000
448	B	453	ALA	0	-0.014	-0.023	36.017	-0.001	-0.001	0.000	0.000	0.000
449	B	454	SER	0	0.040	0.012	38.046	-0.002	-0.002	0.000	0.000	0.000
450	B	455	GLU	-1	-0.782	-0.909	39.840	-0.011	-0.011	0.000	0.000	0.000
451	B	456	HIS	0	-0.016	-0.008	37.067	-0.003	-0.003	0.000	0.000	0.000
452	B	457	LEU	0	-0.058	-0.041	34.755	-0.002	-0.002	0.000	0.000	0.000
453	B	458	LEU	0	0.068	0.039	38.885	-0.001	-0.001	0.000	0.000	0.000
454	B	459	HIS	0	0.016	0.010	42.458	0.000	0.000	0.000	0.000	0.000
455	B	460	GLN	0	-0.046	-0.042	36.447	-0.004	-0.004	0.000	0.000	0.000
456	B	461	SER	0	0.043	0.038	40.794	0.000	0.000	0.000	0.000	0.000
457	B	462	LEU	0	-0.032	-0.019	41.907	0.000	0.000	0.000	0.000	0.000
458	B	463	VAL	0	-0.040	-0.019	42.874	0.000	0.000	0.000	0.000	0.000
459	B	464	GLY	0	-0.029	-0.008	43.524	-0.001	-0.001	0.000	0.000	0.000
460	B	465	LYS	1	0.826	0.933	35.056	0.033	0.033	0.000	0.000	0.000
461	B	466	ARG	1	0.929	0.972	37.902	0.018	0.018	0.000	0.000	0.000
462	B	467	SER	0	0.067	0.027	32.310	0.000	0.000	0.000	0.000	0.000
463	B	468	PRO	0	0.006	0.004	30.004	0.000	0.000	0.000	0.000	0.000
464	B	469	PHE	0	0.020	0.012	26.034	-0.003	-0.003	0.000	0.000	0.000
465	B	470	GLN	0	0.027	0.014	31.755	-0.001	-0.001	0.000	0.000	0.000
466	B	471	ASN	0	-0.051	-0.040	35.499	0.003	0.003	0.000	0.000	0.000
467	B	472	ALA	0	0.043	0.008	37.497	0.002	0.002	0.000	0.000	0.000
468	B	473	TYR	0	0.079	0.039	40.764	0.002	0.002	0.000	0.000	0.000
469	B	474	LEU	0	-0.079	-0.054	42.562	0.002	0.002	0.000	0.000	0.000
470	B	475	ILE	0	0.004	0.025	43.436	0.001	0.001	0.000	0.000	0.000
471	B	476	LYS	1	0.882	0.956	46.180	0.023	0.023	0.000	0.000	0.000
472	B	477	GLY	0	0.038	0.017	49.994	0.001	0.001	0.000	0.000	0.000
473	B	478	ASN	0	-0.008	-0.014	49.754	-0.002	-0.002	0.000	0.000	0.000
474	B	479	ALA	0	0.029	0.008	47.031	0.001	0.001	0.000	0.000	0.000
475	B	480	THR	0	-0.026	-0.027	49.170	0.001	0.001	0.000	0.000	0.000
476	B	481	ASN	0	-0.009	-0.009	51.907	0.001	0.001	0.000	0.000	0.000
477	B	482	ILE	0	-0.055	0.012	49.319	0.001	0.001	0.000	0.000	0.000
478	B	483	ASN	0	-0.017	-0.012	53.138	0.001	0.001	0.000	0.000	0.000
479	B	484	ILE	0	-0.024	-0.016	49.711	0.000	0.000	0.000	0.000	0.000
480	B	485	ILE	-1	-0.854	-0.928	52.514	-0.003	-0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-1:ACE )