FMO DATABASE

FMODB ID: NN5RQ

Calculation Name: 5ELP-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ELP

Chain ID: C

ChEMBL ID:

UniProt ID: Q1RS73

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	567
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11899332.753912
FMO2-HF: Nuclear repulsion	11680365.598731
FMO2-HF: Total energy	-218967.155181
FMO2-MP2: Total energy	-219607.88945

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:7:TYR)

Summations of interaction energy for fragment #1(C:7:TYR)

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.
-19.127	-10.828	3.112	-5.003	-6.407	-0.027

Interaction energy analysis for fragmet #1(C:7:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	9	GLU	-1	-0.907	-0.973	2.251	-17.361	-9.260	3.113	-4.980	-6.233	-0.027
4	C	10	ASP	-1	-0.848	-0.916	4.537	-1.761	-1.563	-0.001	-0.023	-0.174	0.000
5	C	11	SER	0	-0.044	-0.014	6.496	0.920	0.920	0.000	0.000	0.000	0.000
6	C	12	LEU	0	0.004	0.017	8.719	-0.028	-0.028	0.000	0.000	0.000	0.000
7	C	13	ALA	0	0.008	0.006	9.653	-0.255	-0.255	0.000	0.000	0.000	0.000
8	C	14	VAL	0	-0.033	-0.008	11.519	0.194	0.194	0.000	0.000	0.000	0.000
9	C	15	ILE	0	0.016	-0.008	13.894	-0.027	-0.027	0.000	0.000	0.000	0.000
10	C	16	GLY	0	-0.011	0.009	16.252	0.069	0.069	0.000	0.000	0.000	0.000
11	C	17	ILE	0	-0.048	-0.027	18.790	-0.027	-0.027	0.000	0.000	0.000	0.000
12	C	18	SER	0	-0.024	-0.038	22.300	0.040	0.040	0.000	0.000	0.000	0.000
13	C	19	CYS	0	-0.006	-0.010	26.087	-0.018	-0.018	0.000	0.000	0.000	0.000
14	C	20	GLU	-1	-0.855	-0.902	28.366	-0.258	-0.258	0.000	0.000	0.000	0.000
15	C	21	PHE	0	0.009	-0.006	26.881	-0.005	-0.005	0.000	0.000	0.000	0.000
16	C	22	PRO	0	0.066	0.044	32.782	0.008	0.008	0.000	0.000	0.000	0.000
17	C	23	GLY	0	0.018	0.022	34.528	-0.006	-0.006	0.000	0.000	0.000	0.000
18	C	24	ALA	0	-0.058	-0.023	31.042	0.000	0.000	0.000	0.000	0.000	0.000
19	C	25	LYS	1	0.823	0.879	32.923	0.192	0.192	0.000	0.000	0.000	0.000
20	C	26	ASP	-1	-0.829	-0.897	28.432	-0.303	-0.303	0.000	0.000	0.000	0.000
21	C	27	HIS	0	0.054	0.000	22.453	0.035	0.035	0.000	0.000	0.000	0.000
22	C	28	TYR	0	-0.037	-0.039	21.815	-0.025	-0.025	0.000	0.000	0.000	0.000
23	C	29	GLU	-1	-0.896	-0.943	26.613	-0.214	-0.214	0.000	0.000	0.000	0.000
24	C	30	PHE	0	-0.010	-0.008	24.940	0.011	0.011	0.000	0.000	0.000	0.000
25	C	31	TRP	0	0.024	0.007	22.916	0.007	0.007	0.000	0.000	0.000	0.000
26	C	32	ASN	0	-0.007	-0.025	26.324	0.014	0.014	0.000	0.000	0.000	0.000
27	C	33	ASN	0	0.004	0.006	28.967	0.026	0.026	0.000	0.000	0.000	0.000
28	C	34	ILE	0	0.003	0.003	25.374	0.011	0.011	0.000	0.000	0.000	0.000
29	C	35	LYS	1	0.810	0.891	25.387	0.286	0.286	0.000	0.000	0.000	0.000
30	C	36	GLU	-1	-0.866	-0.925	28.201	-0.186	-0.186	0.000	0.000	0.000	0.000
31	C	37	GLY	0	-0.007	0.010	31.413	0.015	0.015	0.000	0.000	0.000	0.000
32	C	38	LYS	1	0.831	0.916	33.156	0.215	0.215	0.000	0.000	0.000	0.000
33	C	39	GLU	-1	-0.789	-0.866	34.133	-0.181	-0.181	0.000	0.000	0.000	0.000
34	C	40	SER	0	-0.081	-0.068	34.832	0.007	0.007	0.000	0.000	0.000	0.000
35	C	41	ILE	0	-0.018	0.005	37.366	-0.001	-0.001	0.000	0.000	0.000	0.000
36	C	42	THR	0	-0.100	-0.051	39.947	0.006	0.006	0.000	0.000	0.000	0.000
37	C	43	PHE	0	0.024	-0.018	42.474	0.003	0.003	0.000	0.000	0.000	0.000
38	C	44	PHE	0	0.013	0.008	46.136	0.002	0.002	0.000	0.000	0.000	0.000
39	C	45	SER	0	0.035	0.019	50.295	0.001	0.001	0.000	0.000	0.000	0.000
40	C	46	LYS	1	0.786	0.903	52.357	0.106	0.106	0.000	0.000	0.000	0.000
41	C	47	GLU	-1	-0.986	-1.000	55.847	-0.086	-0.086	0.000	0.000	0.000	0.000
42	C	48	GLU	-1	-0.796	-0.886	52.895	-0.100	-0.100	0.000	0.000	0.000	0.000
43	C	49	LEU	0	-0.067	-0.032	55.788	-0.002	-0.002	0.000	0.000	0.000	0.000
44	C	61	HIS	0	-0.013	-0.017	56.633	0.004	0.004	0.000	0.000	0.000	0.000
45	C	62	PRO	0	0.055	0.013	56.868	-0.003	-0.003	0.000	0.000	0.000	0.000
46	C	63	GLY	0	-0.045	-0.021	56.285	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	64	PHE	0	-0.011	-0.022	52.563	0.001	0.001	0.000	0.000	0.000	0.000
48	C	65	VAL	0	-0.004	0.009	52.452	-0.004	-0.004	0.000	0.000	0.000	0.000
49	C	66	PRO	0	0.031	0.038	47.416	0.002	0.002	0.000	0.000	0.000	0.000
50	C	67	ALA	0	0.005	0.016	46.300	0.003	0.003	0.000	0.000	0.000	0.000
51	C	68	LYN	0	0.030	0.010	42.952	-0.005	-0.005	0.000	0.000	0.000	0.000
52	C	69	SER	0	-0.016	0.009	37.122	0.001	0.001	0.000	0.000	0.000	0.000
53	C	70	VAL	0	-0.002	-0.004	39.915	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	71	LEU	0	-0.019	-0.007	35.141	-0.005	-0.005	0.000	0.000	0.000	0.000
55	C	72	GLU	-1	-0.859	-0.916	38.864	-0.177	-0.177	0.000	0.000	0.000	0.000
56	C	73	GLY	0	0.002	-0.006	38.927	-0.009	-0.009	0.000	0.000	0.000	0.000
57	C	74	LYS	1	0.867	0.927	39.115	0.170	0.170	0.000	0.000	0.000	0.000
58	C	75	GLU	-1	-0.837	-0.937	40.122	-0.167	-0.167	0.000	0.000	0.000	0.000
59	C	76	MET	0	-0.116	-0.029	40.659	0.008	0.008	0.000	0.000	0.000	0.000
60	C	77	PHE	0	-0.025	-0.018	37.801	-0.008	-0.008	0.000	0.000	0.000	0.000
61	C	78	ASP	-1	-0.758	-0.879	39.267	-0.163	-0.163	0.000	0.000	0.000	0.000
62	C	79	PRO	0	0.011	0.010	40.455	-0.007	-0.007	0.000	0.000	0.000	0.000
63	C	80	GLY	0	0.011	-0.001	42.803	0.001	0.001	0.000	0.000	0.000	0.000
64	C	81	PHE	0	-0.052	-0.037	34.420	0.004	0.004	0.000	0.000	0.000	0.000
65	C	82	PHE	0	0.046	0.020	34.238	-0.004	-0.004	0.000	0.000	0.000	0.000
66	C	83	GLY	0	-0.009	0.020	39.488	0.000	0.000	0.000	0.000	0.000	0.000
67	C	84	PHE	0	-0.028	-0.027	39.230	-0.004	-0.004	0.000	0.000	0.000	0.000
68	C	85	SER	0	-0.031	-0.057	44.685	0.005	0.005	0.000	0.000	0.000	0.000
69	C	86	PRO	0	0.047	-0.006	47.083	-0.005	-0.005	0.000	0.000	0.000	0.000
70	C	87	LYS	1	0.944	0.977	48.490	0.110	0.110	0.000	0.000	0.000	0.000
71	C	88	ASP	-1	-0.817	-0.864	45.378	-0.139	-0.139	0.000	0.000	0.000	0.000
72	C	89	ALA	0	0.002	-0.001	44.061	-0.006	-0.006	0.000	0.000	0.000	0.000
73	C	90	GLU	-1	-0.932	-0.963	45.046	-0.123	-0.123	0.000	0.000	0.000	0.000
74	C	91	TYR	0	0.013	0.008	47.459	0.001	0.001	0.000	0.000	0.000	0.000
75	C	92	MET	0	-0.042	-0.003	41.319	-0.006	-0.006	0.000	0.000	0.000	0.000
76	C	93	ASP	-1	-0.733	-0.851	38.961	-0.208	-0.208	0.000	0.000	0.000	0.000
77	C	94	PRO	0	0.034	0.022	40.134	-0.007	-0.007	0.000	0.000	0.000	0.000
78	C	95	GLN	0	0.013	-0.015	35.580	-0.012	-0.012	0.000	0.000	0.000	0.000
79	C	96	LEU	0	-0.035	-0.017	35.255	-0.015	-0.015	0.000	0.000	0.000	0.000
80	C	97	ARG	1	0.802	0.907	36.014	0.164	0.164	0.000	0.000	0.000	0.000
81	C	98	MET	0	0.034	0.017	34.263	-0.006	-0.006	0.000	0.000	0.000	0.000
82	C	99	LEU	0	-0.002	-0.007	29.786	-0.015	-0.015	0.000	0.000	0.000	0.000
83	C	100	LEU	0	-0.018	0.024	31.019	-0.019	-0.019	0.000	0.000	0.000	0.000
84	C	101	LEU	0	-0.016	-0.003	32.115	-0.007	-0.007	0.000	0.000	0.000	0.000
85	C	102	HIS	0	0.006	0.015	28.400	-0.033	-0.033	0.000	0.000	0.000	0.000
86	C	103	SER	0	-0.019	-0.025	27.391	-0.034	-0.034	0.000	0.000	0.000	0.000
87	C	104	TRP	0	-0.048	-0.034	27.274	-0.015	-0.015	0.000	0.000	0.000	0.000
88	C	105	LYS	1	0.866	0.925	27.795	0.278	0.278	0.000	0.000	0.000	0.000
89	C	106	ALA	0	0.036	0.018	23.306	-0.011	-0.011	0.000	0.000	0.000	0.000
90	C	107	ILE	0	-0.025	-0.010	22.807	-0.043	-0.043	0.000	0.000	0.000	0.000
91	C	108	GLU	-1	-0.786	-0.892	23.890	-0.276	-0.276	0.000	0.000	0.000	0.000
92	C	109	ASP	-1	-0.790	-0.837	21.707	-0.517	-0.517	0.000	0.000	0.000	0.000
93	C	110	ALA	0	0.034	0.024	19.519	-0.020	-0.020	0.000	0.000	0.000	0.000
94	C	111	GLY	0	-0.038	-0.013	19.853	-0.016	-0.016	0.000	0.000	0.000	0.000
95	C	112	TYR	0	-0.078	-0.074	17.355	0.032	0.032	0.000	0.000	0.000	0.000
96	C	113	ILE	0	-0.007	-0.004	23.802	0.021	0.021	0.000	0.000	0.000	0.000
97	C	114	SER	0	0.009	-0.020	26.532	0.000	0.000	0.000	0.000	0.000	0.000
98	C	115	LYS	1	0.871	0.928	27.363	0.194	0.194	0.000	0.000	0.000	0.000
99	C	116	GLU	-1	-0.915	-0.958	26.125	-0.217	-0.217	0.000	0.000	0.000	0.000
100	C	117	ILE	0	-0.052	-0.009	21.810	-0.010	-0.010	0.000	0.000	0.000	0.000
101	C	118	PRO	0	0.027	0.021	24.206	-0.021	-0.021	0.000	0.000	0.000	0.000
102	C	119	GLU	-1	-0.933	-0.953	21.297	-0.389	-0.389	0.000	0.000	0.000	0.000
103	C	120	THR	0	-0.025	-0.035	21.360	-0.072	-0.072	0.000	0.000	0.000	0.000
104	C	121	SER	0	0.012	0.002	22.083	0.051	0.051	0.000	0.000	0.000	0.000
105	C	122	VAL	0	-0.059	-0.026	23.855	-0.024	-0.024	0.000	0.000	0.000	0.000
106	C	123	TYR	0	-0.034	-0.019	21.873	0.038	0.038	0.000	0.000	0.000	0.000
107	C	124	MET	0	-0.011	0.009	26.163	-0.013	-0.013	0.000	0.000	0.000	0.000
108	C	125	SER	0	-0.008	-0.005	28.573	0.013	0.013	0.000	0.000	0.000	0.000
109	C	126	ALA	0	0.040	0.004	30.805	-0.002	-0.002	0.000	0.000	0.000	0.000
110	C	127	SER	0	0.022	0.000	34.087	-0.003	-0.003	0.000	0.000	0.000	0.000
111	C	128	THR	0	-0.014	0.002	37.135	0.002	0.002	0.000	0.000	0.000	0.000
112	C	129	ASN	0	-0.008	-0.008	40.218	0.014	0.014	0.000	0.000	0.000	0.000
113	C	130	SER	0	-0.001	-0.008	42.419	0.006	0.006	0.000	0.000	0.000	0.000
114	C	131	TYR	0	0.012	0.001	43.996	0.006	0.006	0.000	0.000	0.000	0.000
115	C	132	ARG	1	0.920	0.958	45.844	0.135	0.135	0.000	0.000	0.000	0.000
116	C	133	SER	0	-0.025	-0.018	47.932	0.005	0.005	0.000	0.000	0.000	0.000
117	C	134	LEU	0	0.006	0.016	47.769	0.004	0.004	0.000	0.000	0.000	0.000
118	C	135	LEU	0	-0.054	-0.021	49.140	0.004	0.004	0.000	0.000	0.000	0.000
119	C	136	PRO	0	-0.016	0.000	52.750	0.001	0.001	0.000	0.000	0.000	0.000
120	C	137	GLU	-1	-0.948	-0.974	54.355	-0.100	-0.100	0.000	0.000	0.000	0.000
121	C	147	ASP	-1	-0.806	-0.900	57.257	-0.087	-0.087	0.000	0.000	0.000	0.000
122	C	148	GLY	0	-0.047	-0.025	57.930	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	149	TYR	0	-0.126	-0.080	59.214	0.001	0.001	0.000	0.000	0.000	0.000
124	C	150	VAL	0	-0.001	0.015	56.710	0.000	0.000	0.000	0.000	0.000	0.000
125	C	151	SER	0	-0.017	-0.030	52.380	-0.002	-0.002	0.000	0.000	0.000	0.000
126	C	152	TRP	0	0.011	0.002	48.231	-0.002	-0.002	0.000	0.000	0.000	0.000
127	C	153	VAL	0	0.010	0.003	48.135	-0.002	-0.002	0.000	0.000	0.000	0.000
128	C	154	LEU	0	0.008	0.016	45.648	-0.003	-0.003	0.000	0.000	0.000	0.000
129	C	155	ALA	0	0.009	0.006	42.826	-0.006	-0.006	0.000	0.000	0.000	0.000
130	C	156	GLN	0	-0.004	0.004	40.522	0.000	0.000	0.000	0.000	0.000	0.000
131	C	157	SER	0	0.058	0.025	36.103	-0.003	-0.003	0.000	0.000	0.000	0.000
132	C	158	GLY	0	0.025	0.009	35.210	-0.014	-0.014	0.000	0.000	0.000	0.000
133	C	159	THR	0	0.002	0.002	35.690	-0.006	-0.006	0.000	0.000	0.000	0.000
134	C	160	ILE	0	0.023	0.019	32.876	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	161	PRO	0	0.024	0.021	30.285	-0.002	-0.002	0.000	0.000	0.000	0.000
136	C	162	THR	0	0.022	0.011	31.890	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	163	MET	0	-0.003	0.003	34.234	0.007	0.007	0.000	0.000	0.000	0.000
138	C	164	ILE	0	0.016	0.006	29.762	0.005	0.005	0.000	0.000	0.000	0.000
139	C	165	SER	0	0.012	-0.007	30.539	-0.011	-0.011	0.000	0.000	0.000	0.000
140	C	166	HIS	0	-0.030	-0.016	31.643	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	167	LYS	1	0.797	0.896	35.002	0.185	0.185	0.000	0.000	0.000	0.000
142	C	168	LEU	0	-0.005	0.016	28.585	0.004	0.004	0.000	0.000	0.000	0.000
143	C	169	GLY	0	0.007	0.025	30.888	-0.005	-0.005	0.000	0.000	0.000	0.000
144	C	170	LEU	0	-0.051	-0.016	26.298	0.003	0.003	0.000	0.000	0.000	0.000
145	C	171	LYS	1	0.850	0.901	27.341	0.265	0.265	0.000	0.000	0.000	0.000
146	C	172	GLY	0	0.064	0.066	24.785	0.006	0.006	0.000	0.000	0.000	0.000
147	C	173	PRO	0	-0.027	-0.017	24.148	0.029	0.029	0.000	0.000	0.000	0.000
148	C	174	SER	0	-0.005	-0.011	26.497	-0.024	-0.024	0.000	0.000	0.000	0.000
149	C	175	TYR	0	-0.022	-0.012	25.393	0.025	0.025	0.000	0.000	0.000	0.000
150	C	176	PHE	0	-0.012	-0.006	29.408	-0.019	-0.019	0.000	0.000	0.000	0.000
151	C	177	VAL	0	-0.024	-0.016	26.654	0.003	0.003	0.000	0.000	0.000	0.000
152	C	178	HIS	0	-0.030	-0.030	29.992	-0.001	-0.001	0.000	0.000	0.000	0.000
153	C	179	ALA	0	0.084	0.043	29.537	0.001	0.001	0.000	0.000	0.000	0.000
154	C	180	ASN	0	-0.041	-0.022	31.509	-0.013	-0.013	0.000	0.000	0.000	0.000
155	C	181	CYS	0	-0.012	0.022	31.127	0.015	0.015	0.000	0.000	0.000	0.000
156	C	182	SER	0	0.002	-0.006	27.122	-0.009	-0.009	0.000	0.000	0.000	0.000
157	C	183	SER	0	-0.008	-0.018	26.499	-0.029	-0.029	0.000	0.000	0.000	0.000
158	C	184	SER	0	0.043	0.014	25.129	-0.011	-0.011	0.000	0.000	0.000	0.000
159	C	185	LEU	0	0.005	0.016	21.445	-0.038	-0.038	0.000	0.000	0.000	0.000
160	C	186	ILE	0	-0.011	0.005	22.116	-0.041	-0.041	0.000	0.000	0.000	0.000
161	C	187	GLY	0	0.034	0.026	23.432	-0.017	-0.017	0.000	0.000	0.000	0.000
162	C	188	LEU	0	0.004	-0.006	18.757	-0.030	-0.030	0.000	0.000	0.000	0.000
163	C	189	HIS	0	0.007	0.016	18.611	-0.097	-0.097	0.000	0.000	0.000	0.000
164	C	190	SER	0	-0.004	-0.004	19.464	-0.036	-0.036	0.000	0.000	0.000	0.000
165	C	191	ALA	0	0.010	-0.004	18.524	-0.007	-0.007	0.000	0.000	0.000	0.000
166	C	192	PHE	0	-0.036	-0.014	11.742	-0.036	-0.036	0.000	0.000	0.000	0.000
167	C	193	GLN	0	-0.003	-0.016	15.764	-0.086	-0.086	0.000	0.000	0.000	0.000
168	C	194	SER	0	-0.047	-0.039	17.926	0.003	0.003	0.000	0.000	0.000	0.000
169	C	195	LEU	0	0.014	0.001	14.681	0.013	0.013	0.000	0.000	0.000	0.000
170	C	196	GLN	0	-0.050	-0.032	10.056	-0.060	-0.060	0.000	0.000	0.000	0.000
171	C	197	SER	0	-0.100	-0.053	14.327	0.047	0.047	0.000	0.000	0.000	0.000
172	C	198	GLY	0	-0.007	-0.002	16.369	0.035	0.035	0.000	0.000	0.000	0.000
173	C	199	GLU	-1	-0.882	-0.888	17.052	-0.450	-0.450	0.000	0.000	0.000	0.000
174	C	200	ALA	0	0.004	-0.008	19.185	0.052	0.052	0.000	0.000	0.000	0.000
175	C	201	LYS	1	0.869	0.942	16.142	0.477	0.477	0.000	0.000	0.000	0.000
176	C	202	TYR	0	0.001	-0.026	16.518	-0.095	-0.095	0.000	0.000	0.000	0.000
177	C	203	ALA	0	0.017	0.006	18.802	0.049	0.049	0.000	0.000	0.000	0.000
178	C	204	LEU	0	-0.012	0.003	20.321	-0.033	-0.033	0.000	0.000	0.000	0.000
179	C	205	VAL	0	-0.005	-0.005	21.033	0.029	0.029	0.000	0.000	0.000	0.000
180	C	206	GLY	0	0.050	0.006	23.725	-0.005	-0.005	0.000	0.000	0.000	0.000
181	C	207	GLY	0	-0.036	-0.008	26.497	0.003	0.003	0.000	0.000	0.000	0.000
182	C	208	ALA	0	-0.041	-0.028	29.250	-0.001	-0.001	0.000	0.000	0.000	0.000
183	C	209	THR	0	-0.074	-0.018	32.658	0.011	0.011	0.000	0.000	0.000	0.000
184	C	210	LEU	0	0.032	0.002	35.654	0.001	0.001	0.000	0.000	0.000	0.000
185	C	211	HIS	0	-0.029	-0.026	38.430	0.007	0.007	0.000	0.000	0.000	0.000
186	C	212	THR	0	-0.032	-0.050	42.159	0.002	0.002	0.000	0.000	0.000	0.000
187	C	213	GLU	-1	-0.905	-0.949	45.618	-0.139	-0.139	0.000	0.000	0.000	0.000
188	C	214	SER	0	-0.146	-0.072	46.678	0.008	0.008	0.000	0.000	0.000	0.000
189	C	215	SER	-1	-0.682	-0.830	47.621	-0.129	-0.129	0.000	0.000	0.000	0.000
190	C	216	ALA	0	-0.070	-0.045	49.282	-0.001	-0.001	0.000	0.000	0.000	0.000
191	C	217	GLY	0	-0.047	-0.021	50.524	0.005	0.005	0.000	0.000	0.000	0.000
192	C	218	TYR	0	-0.014	0.008	50.476	0.003	0.003	0.000	0.000	0.000	0.000
193	C	219	VAL	0	-0.075	-0.012	46.336	-0.001	-0.001	0.000	0.000	0.000	0.000
194	C	220	HIS	0	-0.008	-0.032	44.864	-0.003	-0.003	0.000	0.000	0.000	0.000
195	C	221	GLN	0	0.009	-0.017	47.931	0.004	0.004	0.000	0.000	0.000	0.000
196	C	222	PRO	0	-0.022	0.011	47.642	-0.003	-0.003	0.000	0.000	0.000	0.000
197	C	223	GLY	0	-0.001	-0.017	47.795	0.007	0.007	0.000	0.000	0.000	0.000
198	C	224	LEU	0	-0.083	-0.024	44.764	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	225	ASN	0	0.017	-0.012	40.008	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	226	PHE	0	0.012	0.007	42.854	0.004	0.004	0.000	0.000	0.000	0.000
201	C	227	SER	0	-0.041	-0.002	41.943	0.003	0.003	0.000	0.000	0.000	0.000
202	C	228	SER	0	0.004	-0.019	43.875	0.004	0.004	0.000	0.000	0.000	0.000
203	C	229	ASP	-1	-0.812	-0.913	43.854	-0.133	-0.133	0.000	0.000	0.000	0.000
204	C	230	GLY	0	0.009	-0.002	43.873	0.000	0.000	0.000	0.000	0.000	0.000
205	C	231	HIS	1	0.785	0.886	40.046	0.142	0.142	0.000	0.000	0.000	0.000
206	C	232	ILE	0	-0.048	-0.001	34.930	0.004	0.004	0.000	0.000	0.000	0.000
207	C	233	LYS	1	0.842	0.915	36.787	0.127	0.127	0.000	0.000	0.000	0.000
208	C	234	ALA	0	0.003	-0.002	32.665	0.002	0.002	0.000	0.000	0.000	0.000
209	C	235	PHE	0	-0.038	-0.034	29.863	0.001	0.001	0.000	0.000	0.000	0.000
210	C	236	ASP	-1	-0.704	-0.835	35.025	-0.126	-0.126	0.000	0.000	0.000	0.000
211	C	237	ALA	0	0.011	-0.006	38.396	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	238	ASP	-1	-0.894	-0.942	41.756	-0.117	-0.117	0.000	0.000	0.000	0.000
213	C	239	ALA	0	0.002	0.009	38.940	-0.001	-0.001	0.000	0.000	0.000	0.000
214	C	240	ASP	-1	-0.920	-0.977	40.774	-0.122	-0.122	0.000	0.000	0.000	0.000
215	C	241	GLY	0	-0.037	-0.005	40.842	0.002	0.002	0.000	0.000	0.000	0.000
216	C	242	MET	0	-0.053	-0.024	37.182	-0.003	-0.003	0.000	0.000	0.000	0.000
217	C	243	ILE	0	0.050	0.035	38.837	0.008	0.008	0.000	0.000	0.000	0.000
218	C	244	GLY	0	0.037	0.016	38.155	-0.012	-0.012	0.000	0.000	0.000	0.000
219	C	245	GLY	0	0.038	0.003	36.922	0.006	0.006	0.000	0.000	0.000	0.000
220	C	246	GLU	-1	-0.790	-0.864	36.479	-0.195	-0.195	0.000	0.000	0.000	0.000
221	C	247	GLY	0	-0.003	-0.025	32.952	-0.002	-0.002	0.000	0.000	0.000	0.000
222	C	248	ALA	0	-0.013	-0.007	31.459	-0.001	-0.001	0.000	0.000	0.000	0.000
223	C	249	GLY	0	0.012	0.012	27.622	0.000	0.000	0.000	0.000	0.000	0.000
224	C	250	ALA	0	-0.016	-0.018	25.259	0.003	0.003	0.000	0.000	0.000	0.000
225	C	251	VAL	0	-0.004	-0.009	19.749	-0.006	-0.006	0.000	0.000	0.000	0.000
226	C	252	LEU	0	-0.012	0.002	19.387	0.023	0.023	0.000	0.000	0.000	0.000
227	C	253	LEU	0	-0.021	-0.019	16.059	-0.071	-0.071	0.000	0.000	0.000	0.000
228	C	254	LYS	1	0.786	0.867	13.572	0.956	0.956	0.000	0.000	0.000	0.000
229	C	255	LYS	1	0.925	0.974	9.254	1.258	1.258	0.000	0.000	0.000	0.000
230	C	256	ALA	0	0.000	0.000	6.506	0.189	0.189	0.000	0.000	0.000	0.000
231	C	257	SER	0	0.009	-0.014	5.879	0.264	0.264	0.000	0.000	0.000	0.000
232	C	258	ASP	-1	-0.873	-0.956	7.298	-0.746	-0.746	0.000	0.000	0.000	0.000
233	C	259	ALA	0	-0.007	0.020	10.277	0.254	0.254	0.000	0.000	0.000	0.000
234	C	260	VAL	0	0.024	0.001	5.899	0.314	0.314	0.000	0.000	0.000	0.000
235	C	261	LYS	1	0.884	0.953	6.436	0.350	0.350	0.000	0.000	0.000	0.000
236	C	262	ASP	-1	-0.774	-0.851	11.236	-0.389	-0.389	0.000	0.000	0.000	0.000
237	C	263	GLY	0	-0.044	-0.011	11.897	0.127	0.127	0.000	0.000	0.000	0.000
238	C	264	ASP	-1	-0.756	-0.852	12.916	-0.663	-0.663	0.000	0.000	0.000	0.000
239	C	265	HIS	0	0.005	0.012	13.153	-0.112	-0.112	0.000	0.000	0.000	0.000
240	C	266	ILE	0	-0.023	-0.019	9.437	-0.051	-0.051	0.000	0.000	0.000	0.000
241	C	267	TYR	0	-0.082	-0.058	13.115	0.025	0.025	0.000	0.000	0.000	0.000
242	C	268	ALA	0	0.011	-0.012	11.463	0.019	0.019	0.000	0.000	0.000	0.000
243	C	269	LEU	0	0.005	0.003	5.391	0.034	0.034	0.000	0.000	0.000	0.000
244	C	270	LEU	0	-0.034	-0.021	9.907	0.254	0.254	0.000	0.000	0.000	0.000
245	C	271	ARG	1	0.849	0.911	6.642	2.325	2.325	0.000	0.000	0.000	0.000
246	C	272	GLY	0	0.061	0.026	10.390	-0.080	-0.080	0.000	0.000	0.000	0.000
247	C	273	ILE	0	-0.042	-0.020	13.558	0.085	0.085	0.000	0.000	0.000	0.000
248	C	274	GLY	0	0.020	0.025	17.376	-0.005	-0.005	0.000	0.000	0.000	0.000
249	C	275	VAL	0	0.012	-0.002	20.224	0.024	0.024	0.000	0.000	0.000	0.000
250	C	276	ASN	0	-0.076	-0.048	23.923	-0.003	-0.003	0.000	0.000	0.000	0.000
251	C	277	ASN	0	0.005	0.001	27.288	-0.013	-0.013	0.000	0.000	0.000	0.000
252	C	278	ASP	-1	-0.790	-0.889	30.913	-0.232	-0.232	0.000	0.000	0.000	0.000
253	C	279	GLY	0	-0.062	-0.018	33.127	0.012	0.012	0.000	0.000	0.000	0.000
254	C	280	ALA	0	-0.026	-0.018	35.364	0.003	0.003	0.000	0.000	0.000	0.000
255	C	281	ASP	-1	-0.809	-0.870	37.729	-0.153	-0.153	0.000	0.000	0.000	0.000
256	C	282	LYS	1	0.911	0.926	40.034	0.116	0.116	0.000	0.000	0.000	0.000
257	C	283	VAL	0	0.009	-0.010	40.103	-0.005	-0.005	0.000	0.000	0.000	0.000
258	C	284	GLY	0	0.044	0.035	39.980	-0.007	-0.007	0.000	0.000	0.000	0.000
259	C	285	PHE	0	-0.070	-0.029	38.470	-0.004	-0.004	0.000	0.000	0.000	0.000
260	C	286	TYR	0	-0.019	-0.010	38.744	-0.009	-0.009	0.000	0.000	0.000	0.000
261	C	287	ALA	0	0.015	0.006	38.312	0.008	0.008	0.000	0.000	0.000	0.000
262	C	288	PRO	0	0.010	0.032	33.433	-0.007	-0.007	0.000	0.000	0.000	0.000
263	C	289	SER	0	0.021	-0.010	34.000	0.009	0.009	0.000	0.000	0.000	0.000
264	C	290	VAL	0	0.015	-0.001	31.836	-0.015	-0.015	0.000	0.000	0.000	0.000
265	C	291	LYS	1	0.934	0.968	30.738	0.165	0.165	0.000	0.000	0.000	0.000
266	C	292	GLY	0	0.086	0.051	29.439	-0.011	-0.011	0.000	0.000	0.000	0.000
267	C	293	GLN	0	0.053	-0.002	27.425	-0.028	-0.028	0.000	0.000	0.000	0.000
268	C	294	ALA	0	0.017	0.010	25.802	-0.025	-0.025	0.000	0.000	0.000	0.000
269	C	295	GLU	-1	-0.926	-0.951	24.833	-0.276	-0.276	0.000	0.000	0.000	0.000
270	C	296	VAL	0	-0.083	-0.029	22.831	-0.028	-0.028	0.000	0.000	0.000	0.000
271	C	297	ILE	0	0.010	0.010	21.150	-0.047	-0.047	0.000	0.000	0.000	0.000
272	C	298	GLN	0	0.002	-0.003	19.992	-0.020	-0.020	0.000	0.000	0.000	0.000
273	C	299	LYS	1	0.889	0.939	19.433	0.366	0.366	0.000	0.000	0.000	0.000
274	C	300	VAL	0	-0.006	-0.001	15.500	-0.052	-0.052	0.000	0.000	0.000	0.000
275	C	301	ILE	0	0.000	0.026	15.228	-0.106	-0.106	0.000	0.000	0.000	0.000
276	C	302	ASP	-1	-0.889	-0.937	14.842	-0.396	-0.396	0.000	0.000	0.000	0.000
277	C	303	GLN	0	-0.090	-0.045	13.804	-0.106	-0.106	0.000	0.000	0.000	0.000
278	C	304	THR	0	-0.040	-0.040	10.910	-0.141	-0.141	0.000	0.000	0.000	0.000
279	C	305	GLY	0	-0.001	0.009	9.979	-0.157	-0.157	0.000	0.000	0.000	0.000
280	C	306	ILE	0	-0.083	-0.034	9.672	0.091	0.091	0.000	0.000	0.000	0.000
281	C	307	HIS	0	0.027	0.016	11.900	0.017	0.017	0.000	0.000	0.000	0.000
282	C	308	PRO	0	0.088	0.031	14.443	-0.035	-0.035	0.000	0.000	0.000	0.000
283	C	309	GLU	-1	-0.842	-0.880	16.867	-0.058	-0.058	0.000	0.000	0.000	0.000
284	C	310	THR	0	-0.072	-0.034	11.444	0.047	0.047	0.000	0.000	0.000	0.000
285	C	311	ILE	0	-0.045	-0.011	14.533	-0.095	-0.095	0.000	0.000	0.000	0.000
286	C	312	ALA	0	0.039	0.030	16.724	0.063	0.063	0.000	0.000	0.000	0.000
287	C	313	TYR	0	-0.026	-0.045	18.811	0.052	0.052	0.000	0.000	0.000	0.000
288	C	314	VAL	0	-0.015	-0.013	19.627	-0.066	-0.066	0.000	0.000	0.000	0.000
289	C	315	GLU	-1	-0.745	-0.839	21.772	-0.334	-0.334	0.000	0.000	0.000	0.000
290	C	316	ALA	0	0.016	0.004	23.645	-0.020	-0.020	0.000	0.000	0.000	0.000
291	C	317	HIS	0	-0.015	-0.024	26.313	-0.013	-0.013	0.000	0.000	0.000	0.000
292	C	318	GLY	0	-0.013	-0.010	28.681	0.011	0.011	0.000	0.000	0.000	0.000
293	C	319	THR	0	-0.064	-0.062	31.311	0.007	0.007	0.000	0.000	0.000	0.000
294	C	320	GLY	0	0.043	0.034	34.440	0.007	0.007	0.000	0.000	0.000	0.000
295	C	321	THR	0	-0.042	-0.020	36.905	0.013	0.013	0.000	0.000	0.000	0.000
296	C	322	LYS	1	0.869	0.929	38.021	0.121	0.121	0.000	0.000	0.000	0.000
297	C	323	LEU	0	-0.012	-0.012	39.600	0.002	0.002	0.000	0.000	0.000	0.000
298	C	324	GLY	0	-0.011	-0.005	35.970	-0.002	-0.002	0.000	0.000	0.000	0.000
299	C	325	ASP	-1	-0.760	-0.859	33.404	-0.212	-0.212	0.000	0.000	0.000	0.000
300	C	326	PRO	0	0.036	-0.004	32.975	-0.008	-0.008	0.000	0.000	0.000	0.000
301	C	327	ILE	0	-0.054	-0.006	32.807	-0.001	-0.001	0.000	0.000	0.000	0.000
302	C	328	GLU	-1	-0.725	-0.855	26.962	-0.318	-0.318	0.000	0.000	0.000	0.000
303	C	329	LEU	0	0.041	0.015	28.688	-0.013	-0.013	0.000	0.000	0.000	0.000
304	C	330	SER	0	-0.024	0.003	29.147	0.001	0.001	0.000	0.000	0.000	0.000
305	C	331	ALA	0	-0.004	-0.010	28.414	0.003	0.003	0.000	0.000	0.000	0.000
306	C	332	LEU	0	0.027	0.026	22.470	-0.005	-0.005	0.000	0.000	0.000	0.000
307	C	333	GLN	0	0.073	0.047	24.799	-0.011	-0.011	0.000	0.000	0.000	0.000
308	C	334	SER	0	-0.148	-0.083	26.855	0.014	0.014	0.000	0.000	0.000	0.000
309	C	335	VAL	0	-0.021	0.001	21.433	0.012	0.012	0.000	0.000	0.000	0.000
310	C	336	TYR	0	0.056	0.015	20.059	-0.006	-0.006	0.000	0.000	0.000	0.000
311	C	337	GLY	0	0.048	0.023	23.045	0.021	0.021	0.000	0.000	0.000	0.000
312	C	338	ARG	1	0.790	0.891	23.697	0.156	0.156	0.000	0.000	0.000	0.000
313	C	339	TYR	0	-0.016	-0.012	18.821	0.007	0.007	0.000	0.000	0.000	0.000
314	C	340	THR	0	-0.097	-0.057	19.494	0.012	0.012	0.000	0.000	0.000	0.000
315	C	341	ASP	-1	-0.745	-0.878	21.413	-0.151	-0.151	0.000	0.000	0.000	0.000
316	C	342	LYS	1	0.845	0.905	23.613	0.055	0.055	0.000	0.000	0.000	0.000
317	C	343	LYS	1	0.809	0.884	21.162	0.086	0.086	0.000	0.000	0.000	0.000
318	C	344	GLN	0	0.032	0.034	26.008	-0.012	-0.012	0.000	0.000	0.000	0.000
319	C	345	TYR	0	-0.103	-0.072	19.486	0.026	0.026	0.000	0.000	0.000	0.000
320	C	346	CYS	0	-0.073	-0.015	20.562	-0.025	-0.025	0.000	0.000	0.000	0.000
321	C	347	GLY	0	0.051	0.030	22.967	0.017	0.017	0.000	0.000	0.000	0.000
322	C	348	ILE	0	-0.027	-0.019	23.918	-0.034	-0.034	0.000	0.000	0.000	0.000
323	C	349	GLY	0	0.046	0.003	26.366	0.025	0.025	0.000	0.000	0.000	0.000
324	C	350	SER	0	-0.005	-0.008	27.044	-0.020	-0.020	0.000	0.000	0.000	0.000
325	C	351	VAL	0	-0.002	0.006	27.155	0.021	0.021	0.000	0.000	0.000	0.000
326	C	352	LYS	1	0.855	0.932	29.128	0.304	0.304	0.000	0.000	0.000	0.000
327	C	353	THR	0	-0.049	-0.022	31.557	0.014	0.014	0.000	0.000	0.000	0.000
328	C	354	ASN	0	0.000	-0.006	30.777	0.001	0.001	0.000	0.000	0.000	0.000
329	C	355	LEU	0	0.021	0.001	30.347	0.008	0.008	0.000	0.000	0.000	0.000
330	C	356	GLY	0	0.072	0.049	34.140	0.009	0.009	0.000	0.000	0.000	0.000
331	C	357	HIS	0	-0.003	-0.011	32.463	-0.027	-0.027	0.000	0.000	0.000	0.000
332	C	358	LEU	0	0.022	0.010	30.972	0.008	0.008	0.000	0.000	0.000	0.000
333	C	359	ASP	-1	-0.786	-0.866	32.379	-0.239	-0.239	0.000	0.000	0.000	0.000
334	C	360	THR	0	-0.023	-0.021	31.857	-0.009	-0.009	0.000	0.000	0.000	0.000
335	C	361	ALA	0	0.009	0.000	29.277	-0.018	-0.018	0.000	0.000	0.000	0.000
336	C	362	ALA	0	-0.023	-0.006	28.350	-0.020	-0.020	0.000	0.000	0.000	0.000
337	C	363	GLY	0	0.031	0.004	25.360	-0.013	-0.013	0.000	0.000	0.000	0.000
338	C	364	MET	0	-0.010	0.000	21.829	-0.037	-0.037	0.000	0.000	0.000	0.000
339	C	365	ALA	0	0.033	0.020	24.073	-0.027	-0.027	0.000	0.000	0.000	0.000
340	C	366	GLY	0	0.039	0.018	24.340	-0.008	-0.008	0.000	0.000	0.000	0.000
341	C	367	CYS	0	-0.050	-0.020	18.689	-0.043	-0.043	0.000	0.000	0.000	0.000
342	C	368	ILE	0	0.034	0.007	19.851	-0.047	-0.047	0.000	0.000	0.000	0.000
343	C	369	LYS	1	0.893	0.950	21.232	0.335	0.335	0.000	0.000	0.000	0.000
344	C	370	VAL	0	0.007	0.015	16.912	-0.002	-0.002	0.000	0.000	0.000	0.000
345	C	371	VAL	0	-0.002	-0.002	15.893	-0.043	-0.043	0.000	0.000	0.000	0.000
346	C	372	MET	0	-0.020	-0.004	16.942	-0.048	-0.048	0.000	0.000	0.000	0.000
347	C	373	SER	0	-0.045	-0.030	19.405	0.034	0.034	0.000	0.000	0.000	0.000
348	C	374	LEU	0	-0.029	-0.024	13.039	0.011	0.011	0.000	0.000	0.000	0.000
349	C	375	TYR	0	-0.019	-0.008	15.032	0.007	0.007	0.000	0.000	0.000	0.000
350	C	376	HIS	1	0.803	0.889	16.054	0.540	0.540	0.000	0.000	0.000	0.000
351	C	377	GLN	0	0.007	0.033	14.729	0.024	0.024	0.000	0.000	0.000	0.000
352	C	378	GLU	-1	-0.796	-0.880	17.981	-0.249	-0.249	0.000	0.000	0.000	0.000
353	C	379	ILE	0	-0.018	-0.013	20.768	-0.044	-0.044	0.000	0.000	0.000	0.000
354	C	380	ALA	0	0.000	-0.003	23.224	0.029	0.029	0.000	0.000	0.000	0.000
355	C	381	PRO	0	-0.005	0.007	25.933	-0.009	-0.009	0.000	0.000	0.000	0.000
356	C	382	SER	0	-0.045	-0.019	29.059	-0.023	-0.023	0.000	0.000	0.000	0.000
357	C	383	ILE	0	-0.009	0.008	30.771	0.014	0.014	0.000	0.000	0.000	0.000
358	C	384	ASN	0	-0.079	-0.055	34.352	0.006	0.006	0.000	0.000	0.000	0.000
359	C	385	TYR	0	0.010	-0.001	35.475	-0.001	-0.001	0.000	0.000	0.000	0.000
360	C	386	LYS	1	0.737	0.852	37.543	0.103	0.103	0.000	0.000	0.000	0.000
361	C	387	GLU	-1	-0.791	-0.889	39.867	-0.095	-0.095	0.000	0.000	0.000	0.000
362	C	388	PRO	0	0.000	0.022	36.303	-0.005	-0.005	0.000	0.000	0.000	0.000
363	C	389	ASN	0	0.010	-0.001	37.570	0.016	0.016	0.000	0.000	0.000	0.000
364	C	390	PRO	0	0.038	-0.001	38.247	-0.002	-0.002	0.000	0.000	0.000	0.000
365	C	391	ASN	0	-0.095	-0.049	39.192	0.003	0.003	0.000	0.000	0.000	0.000
366	C	392	LEU	0	-0.039	-0.007	33.820	-0.005	-0.005	0.000	0.000	0.000	0.000
367	C	393	HIS	0	-0.013	0.004	34.034	-0.010	-0.010	0.000	0.000	0.000	0.000
368	C	394	LEU	0	0.041	0.013	31.023	-0.002	-0.002	0.000	0.000	0.000	0.000
369	C	395	GLU	-1	-0.934	-0.961	32.005	-0.106	-0.106	0.000	0.000	0.000	0.000
370	C	396	ASP	-1	-0.959	-0.976	32.754	-0.080	-0.080	0.000	0.000	0.000	0.000
371	C	397	SER	0	-0.073	-0.035	29.377	-0.010	-0.010	0.000	0.000	0.000	0.000
372	C	398	PRO	0	-0.023	-0.012	24.160	0.006	0.006	0.000	0.000	0.000	0.000
373	C	399	PHE	0	-0.019	-0.027	22.983	-0.011	-0.011	0.000	0.000	0.000	0.000
374	C	400	PHE	0	0.006	0.012	24.948	0.016	0.016	0.000	0.000	0.000	0.000
375	C	401	VAL	0	0.025	0.011	28.126	-0.023	-0.023	0.000	0.000	0.000	0.000
376	C	402	ALA	0	0.006	-0.002	26.871	0.010	0.010	0.000	0.000	0.000	0.000
377	C	403	GLU	-1	-0.883	-0.941	28.966	-0.146	-0.146	0.000	0.000	0.000	0.000
378	C	404	GLU	-1	-0.846	-0.908	30.260	-0.168	-0.168	0.000	0.000	0.000	0.000
379	C	405	LYS	1	0.829	0.915	27.847	0.175	0.175	0.000	0.000	0.000	0.000
380	C	406	LYS	1	0.794	0.879	24.768	0.197	0.197	0.000	0.000	0.000	0.000
381	C	407	GLU	-1	-0.925	-0.957	22.775	-0.210	-0.210	0.000	0.000	0.000	0.000
382	C	408	LEU	0	-0.046	-0.018	17.612	0.012	0.012	0.000	0.000	0.000	0.000
383	C	409	THR	0	0.047	0.006	17.256	-0.002	-0.002	0.000	0.000	0.000	0.000
384	C	410	ARG	1	0.932	0.972	18.129	0.058	0.058	0.000	0.000	0.000	0.000
385	C	411	GLU	-1	-0.888	-0.946	13.996	-0.107	-0.107	0.000	0.000	0.000	0.000
386	C	412	ASN	0	-0.110	-0.049	12.299	-0.021	-0.021	0.000	0.000	0.000	0.000
387	C	413	ARG	1	0.926	0.959	9.148	0.008	0.008	0.000	0.000	0.000	0.000
388	C	414	ALA	0	0.008	0.018	7.889	-0.051	-0.051	0.000	0.000	0.000	0.000
389	C	415	HIS	0	0.052	0.024	9.823	0.115	0.115	0.000	0.000	0.000	0.000
390	C	416	ARG	1	0.810	0.878	7.563	0.965	0.965	0.000	0.000	0.000	0.000
391	C	417	MET	0	-0.036	-0.007	13.562	0.116	0.116	0.000	0.000	0.000	0.000
392	C	418	ALA	0	0.005	0.013	15.810	-0.101	-0.101	0.000	0.000	0.000	0.000
393	C	419	LEU	0	-0.018	0.004	18.361	0.034	0.034	0.000	0.000	0.000	0.000
394	C	420	SER	0	-0.033	-0.014	20.998	-0.031	-0.031	0.000	0.000	0.000	0.000
395	C	421	SER	0	-0.035	-0.012	24.025	0.016	0.016	0.000	0.000	0.000	0.000
396	C	422	PHE	0	0.035	0.023	25.534	-0.013	-0.013	0.000	0.000	0.000	0.000
397	C	423	GLY	0	-0.008	0.000	29.465	0.013	0.013	0.000	0.000	0.000	0.000
398	C	424	LEU	0	0.043	0.006	31.901	0.010	0.010	0.000	0.000	0.000	0.000
399	C	425	GLY	0	0.062	0.026	35.718	0.003	0.003	0.000	0.000	0.000	0.000
400	C	426	GLY	0	0.019	0.022	33.349	0.004	0.004	0.000	0.000	0.000	0.000
401	C	427	THR	0	-0.031	-0.019	28.508	-0.007	-0.007	0.000	0.000	0.000	0.000
402	C	428	ASN	0	-0.038	-0.022	27.011	-0.009	-0.009	0.000	0.000	0.000	0.000
403	C	429	THR	0	-0.033	-0.047	23.107	-0.021	-0.021	0.000	0.000	0.000	0.000
404	C	430	HIS	0	0.031	0.008	19.469	0.007	0.007	0.000	0.000	0.000	0.000
405	C	431	ALA	0	0.021	0.007	17.200	-0.038	-0.038	0.000	0.000	0.000	0.000
406	C	432	ILE	0	0.028	0.020	12.747	0.059	0.059	0.000	0.000	0.000	0.000
407	C	433	PHE	0	0.021	-0.004	12.516	-0.146	-0.146	0.000	0.000	0.000	0.000
408	C	434	GLU	-1	-0.724	-0.834	6.752	-2.055	-2.055	0.000	0.000	0.000	0.000
409	C	435	GLN	0	0.027	0.009	10.188	-0.057	-0.057	0.000	0.000	0.000	0.000
410	C	436	TYR	0	0.031	0.011	6.090	-0.464	-0.464	0.000	0.000	0.000	0.000
411	C	437	PRO	0	-0.020	-0.001	6.561	0.346	0.346	0.000	0.000	0.000	0.000
412	C	438	ASP	-1	-0.985	-0.991	7.309	-1.115	-1.115	0.000	0.000	0.000	0.000
413	C	446	ALA	0	0.043	0.022	26.109	0.000	0.000	0.000	0.000	0.000	0.000
414	C	447	GLY	0	-0.012	-0.022	27.536	0.008	0.008	0.000	0.000	0.000	0.000
415	C	448	PRO	0	-0.053	-0.010	31.391	-0.005	-0.005	0.000	0.000	0.000	0.000
416	C	449	PHE	0	0.018	0.005	27.344	-0.007	-0.007	0.000	0.000	0.000	0.000
417	C	450	ILE	0	0.001	-0.004	31.338	0.007	0.007	0.000	0.000	0.000	0.000
418	C	451	ILE	0	0.038	0.016	30.405	-0.012	-0.012	0.000	0.000	0.000	0.000
419	C	452	PRO	0	0.003	0.004	31.442	0.009	0.009	0.000	0.000	0.000	0.000
420	C	453	LEU	0	0.030	0.033	33.007	-0.013	-0.013	0.000	0.000	0.000	0.000
421	C	454	SER	0	-0.012	-0.042	35.291	0.012	0.012	0.000	0.000	0.000	0.000
422	C	455	ALA	0	-0.004	0.003	36.309	-0.010	-0.010	0.000	0.000	0.000	0.000
423	C	456	ARG	1	0.861	0.915	35.948	0.190	0.190	0.000	0.000	0.000	0.000
424	C	457	LYS	1	0.909	0.932	41.124	0.138	0.138	0.000	0.000	0.000	0.000
425	C	458	LYS	1	0.835	0.883	42.641	0.096	0.096	0.000	0.000	0.000	0.000
426	C	459	ASP	-1	-0.814	-0.888	44.105	-0.132	-0.132	0.000	0.000	0.000	0.000
427	C	460	ARG	1	0.803	0.883	39.708	0.153	0.153	0.000	0.000	0.000	0.000
428	C	461	LEU	0	0.021	0.022	38.226	-0.008	-0.008	0.000	0.000	0.000	0.000
429	C	462	LYS	1	0.853	0.933	39.295	0.100	0.100	0.000	0.000	0.000	0.000
430	C	463	GLU	-1	-0.787	-0.872	39.600	-0.149	-0.149	0.000	0.000	0.000	0.000
431	C	464	TYR	0	0.036	0.022	30.438	-0.007	-0.007	0.000	0.000	0.000	0.000
432	C	465	ALA	0	0.002	-0.001	35.418	-0.006	-0.006	0.000	0.000	0.000	0.000
433	C	466	LYS	1	0.841	0.907	37.027	0.134	0.134	0.000	0.000	0.000	0.000
434	C	467	GLN	0	-0.012	-0.004	33.256	-0.003	-0.003	0.000	0.000	0.000	0.000
435	C	468	LEU	0	0.005	0.011	30.785	-0.008	-0.008	0.000	0.000	0.000	0.000
436	C	469	LEU	0	0.000	-0.007	32.942	-0.002	-0.002	0.000	0.000	0.000	0.000
437	C	470	ALA	0	-0.001	-0.005	34.879	0.002	0.002	0.000	0.000	0.000	0.000
438	C	471	PHE	0	0.039	0.013	25.062	0.004	0.004	0.000	0.000	0.000	0.000
439	C	472	LEU	0	-0.003	-0.004	29.849	-0.003	-0.003	0.000	0.000	0.000	0.000
440	C	473	GLU	-1	-0.854	-0.914	31.800	-0.120	-0.120	0.000	0.000	0.000	0.000
441	C	474	ARG	1	0.844	0.931	29.440	0.190	0.190	0.000	0.000	0.000	0.000
442	C	475	LYS	1	0.923	0.959	24.600	0.236	0.236	0.000	0.000	0.000	0.000
443	C	476	THR	0	-0.020	-0.025	28.667	0.005	0.005	0.000	0.000	0.000	0.000
444	C	477	ASP	-1	-0.880	-0.902	25.466	-0.138	-0.138	0.000	0.000	0.000	0.000
445	C	478	THR	0	-0.038	-0.046	23.940	-0.034	-0.034	0.000	0.000	0.000	0.000
446	C	479	ASP	-1	-0.779	-0.874	22.499	-0.161	-0.161	0.000	0.000	0.000	0.000
447	C	480	LEU	0	-0.013	-0.013	24.451	-0.014	-0.014	0.000	0.000	0.000	0.000
448	C	481	ALA	0	-0.028	-0.016	23.600	0.004	0.004	0.000	0.000	0.000	0.000
449	C	482	ASP	-1	-0.753	-0.898	19.858	-0.318	-0.318	0.000	0.000	0.000	0.000
450	C	483	LEU	0	-0.043	-0.002	22.728	-0.009	-0.009	0.000	0.000	0.000	0.000
451	C	484	ALA	0	-0.019	-0.025	25.595	0.001	0.001	0.000	0.000	0.000	0.000
452	C	485	TYR	0	-0.064	-0.036	20.453	0.009	0.009	0.000	0.000	0.000	0.000
453	C	486	THR	0	0.067	0.031	22.685	-0.012	-0.012	0.000	0.000	0.000	0.000
454	C	487	PHE	0	-0.025	-0.022	24.575	0.000	0.000	0.000	0.000	0.000	0.000
455	C	488	GLN	0	-0.072	-0.031	27.626	0.011	0.011	0.000	0.000	0.000	0.000
456	C	489	VAL	0	-0.023	-0.010	23.863	0.016	0.016	0.000	0.000	0.000	0.000
457	C	490	GLY	0	0.068	0.053	24.963	-0.021	-0.021	0.000	0.000	0.000	0.000
458	C	491	ARG	1	0.807	0.891	25.313	0.304	0.304	0.000	0.000	0.000	0.000
459	C	492	GLU	-1	-0.778	-0.873	29.424	-0.188	-0.188	0.000	0.000	0.000	0.000
460	C	493	ALA	0	-0.005	-0.004	32.402	0.007	0.007	0.000	0.000	0.000	0.000
461	C	494	MET	0	-0.037	0.006	33.933	0.010	0.010	0.000	0.000	0.000	0.000
462	C	495	GLU	-1	-0.782	-0.889	37.818	-0.141	-0.141	0.000	0.000	0.000	0.000
463	C	496	GLU	-1	-0.811	-0.872	40.841	-0.101	-0.101	0.000	0.000	0.000	0.000
464	C	497	ARG	1	0.801	0.903	38.369	0.120	0.120	0.000	0.000	0.000	0.000
465	C	498	ALA	0	0.006	-0.008	38.988	0.009	0.009	0.000	0.000	0.000	0.000
466	C	499	ALA	0	-0.001	0.026	37.033	-0.008	-0.008	0.000	0.000	0.000	0.000
467	C	500	PHE	0	-0.018	-0.012	35.960	0.011	0.011	0.000	0.000	0.000	0.000
468	C	501	ILE	0	-0.027	-0.012	35.877	-0.003	-0.003	0.000	0.000	0.000	0.000
469	C	502	THR	0	-0.006	-0.019	33.937	0.003	0.003	0.000	0.000	0.000	0.000
470	C	503	SER	0	0.023	0.006	34.330	0.000	0.000	0.000	0.000	0.000	0.000
471	C	504	GLY	0	0.065	0.033	32.642	0.004	0.004	0.000	0.000	0.000	0.000
472	C	505	THR	0	0.052	0.029	29.958	0.002	0.002	0.000	0.000	0.000	0.000
473	C	506	ALA	0	0.034	0.015	32.982	-0.004	-0.004	0.000	0.000	0.000	0.000
474	C	507	GLU	-1	-0.813	-0.863	36.516	-0.072	-0.072	0.000	0.000	0.000	0.000
475	C	508	LEU	0	0.022	0.014	32.318	0.001	0.001	0.000	0.000	0.000	0.000
476	C	509	LYS	1	0.844	0.909	34.400	0.132	0.132	0.000	0.000	0.000	0.000
477	C	510	ARG	1	0.820	0.878	37.329	0.075	0.075	0.000	0.000	0.000	0.000
478	C	511	GLN	0	-0.011	-0.012	38.933	0.003	0.003	0.000	0.000	0.000	0.000
479	C	512	LEU	0	0.003	0.003	34.896	0.001	0.001	0.000	0.000	0.000	0.000
480	C	513	ALA	0	0.020	0.009	39.582	0.000	0.000	0.000	0.000	0.000	0.000
481	C	514	ASP	-1	-0.864	-0.934	42.262	-0.077	-0.077	0.000	0.000	0.000	0.000
482	C	515	PHE	0	-0.060	-0.047	40.938	0.002	0.002	0.000	0.000	0.000	0.000
483	C	516	ILE	0	-0.043	-0.020	39.583	0.000	0.000	0.000	0.000	0.000	0.000
484	C	517	ASN	0	-0.034	-0.015	43.870	0.003	0.003	0.000	0.000	0.000	0.000
485	C	518	ASP	-1	-0.877	-0.948	46.565	-0.089	-0.089	0.000	0.000	0.000	0.000
486	C	519	LYS	1	0.833	0.922	47.997	0.086	0.086	0.000	0.000	0.000	0.000
487	C	520	PRO	0	-0.002	0.033	46.067	0.004	0.004	0.000	0.000	0.000	0.000
488	C	521	ALA	0	0.032	-0.004	48.924	-0.001	-0.001	0.000	0.000	0.000	0.000
489	C	522	VAL	0	-0.028	0.000	45.845	0.002	0.002	0.000	0.000	0.000	0.000
490	C	523	THR	0	0.001	0.005	45.376	-0.003	-0.003	0.000	0.000	0.000	0.000
491	C	524	GLY	0	0.060	0.015	41.632	0.000	0.000	0.000	0.000	0.000	0.000
492	C	525	CYS	0	-0.062	-0.021	40.248	-0.006	-0.006	0.000	0.000	0.000	0.000
493	C	526	PHE	0	0.002	0.008	40.807	0.006	0.006	0.000	0.000	0.000	0.000
494	C	527	ARG	1	0.880	0.923	41.934	0.077	0.077	0.000	0.000	0.000	0.000
495	C	528	GLY	0	-0.040	-0.023	43.731	0.006	0.006	0.000	0.000	0.000	0.000
496	C	529	GLU	-1	-0.845	-0.908	43.979	-0.096	-0.096	0.000	0.000	0.000	0.000
497	C	530	LYS	1	0.912	0.965	41.096	0.138	0.138	0.000	0.000	0.000	0.000
498	C	531	GLN	0	0.017	-0.001	44.228	0.002	0.002	0.000	0.000	0.000	0.000
499	C	532	GLN	0	-0.020	0.003	47.298	0.002	0.002	0.000	0.000	0.000	0.000
500	C	533	ALA	0	0.060	0.029	47.879	0.001	0.001	0.000	0.000	0.000	0.000
501	C	534	LYS	1	0.923	0.946	48.905	0.061	0.061	0.000	0.000	0.000	0.000
502	C	535	ASP	-1	-0.912	-0.968	48.537	-0.059	-0.059	0.000	0.000	0.000	0.000
503	C	536	ILE	0	-0.004	0.004	43.019	0.001	0.001	0.000	0.000	0.000	0.000
504	C	537	ALA	0	0.005	0.025	44.952	-0.001	-0.001	0.000	0.000	0.000	0.000
505	C	538	TRP	0	-0.079	-0.032	46.814	0.003	0.003	0.000	0.000	0.000	0.000
506	C	539	LEU	0	-0.003	-0.001	46.587	0.004	0.004	0.000	0.000	0.000	0.000
507	C	540	SER	0	-0.012	-0.028	43.431	-0.003	-0.003	0.000	0.000	0.000	0.000
508	C	541	ASP	-1	-0.957	-0.983	38.193	-0.086	-0.086	0.000	0.000	0.000	0.000
509	C	542	ASP	-1	-0.952	-0.966	40.704	-0.065	-0.065	0.000	0.000	0.000	0.000
510	C	543	ASP	-1	-0.914	-0.969	38.662	-0.055	-0.055	0.000	0.000	0.000	0.000
511	C	544	ASP	-1	-0.929	-0.961	41.180	-0.033	-0.033	0.000	0.000	0.000	0.000
512	C	545	SER	0	-0.119	-0.038	39.709	0.005	0.005	0.000	0.000	0.000	0.000
513	C	546	ALA	0	0.085	0.027	38.507	-0.003	-0.003	0.000	0.000	0.000	0.000
514	C	547	GLU	-1	-0.817	-0.904	38.861	-0.009	-0.009	0.000	0.000	0.000	0.000
515	C	548	LEU	0	-0.050	-0.032	40.330	0.002	0.002	0.000	0.000	0.000	0.000
516	C	549	ILE	0	0.067	0.035	36.771	0.000	0.000	0.000	0.000	0.000	0.000
517	C	550	GLU	-1	-0.855	-0.917	34.588	-0.018	-0.018	0.000	0.000	0.000	0.000
518	C	551	LYS	1	0.771	0.874	36.161	0.014	0.014	0.000	0.000	0.000	0.000
519	C	552	TRP	0	-0.024	-0.037	37.449	0.001	0.001	0.000	0.000	0.000	0.000
520	C	553	LEU	0	0.009	0.006	31.246	-0.002	-0.002	0.000	0.000	0.000	0.000
521	C	554	ALA	0	-0.010	-0.002	32.372	0.002	0.002	0.000	0.000	0.000	0.000
522	C	555	LYS	1	0.900	0.945	33.949	0.016	0.016	0.000	0.000	0.000	0.000
523	C	556	GLY	0	0.051	0.041	33.725	0.001	0.001	0.000	0.000	0.000	0.000
524	C	557	LYS	1	0.866	0.965	34.347	0.035	0.035	0.000	0.000	0.000	0.000
525	C	558	GLY	0	0.056	0.003	36.117	-0.002	-0.002	0.000	0.000	0.000	0.000
526	C	559	PRO	0	0.023	0.014	36.792	-0.004	-0.004	0.000	0.000	0.000	0.000
527	C	560	LYS	1	0.825	0.877	40.215	0.050	0.050	0.000	0.000	0.000	0.000
528	C	561	LEU	0	0.055	0.043	34.215	0.000	0.000	0.000	0.000	0.000	0.000
529	C	562	CYS	0	-0.045	-0.018	37.480	-0.008	-0.008	0.000	0.000	0.000	0.000
530	C	563	GLU	-1	-0.812	-0.886	39.029	-0.062	-0.062	0.000	0.000	0.000	0.000
531	C	564	MET	0	0.037	0.039	40.921	-0.001	-0.001	0.000	0.000	0.000	0.000
532	C	565	TRP	0	0.081	0.039	34.522	-0.001	-0.001	0.000	0.000	0.000	0.000
533	C	566	SER	0	-0.095	-0.064	39.150	-0.006	-0.006	0.000	0.000	0.000	0.000
534	C	567	LYS	1	0.846	0.919	41.626	0.080	0.080	0.000	0.000	0.000	0.000
535	C	568	GLY	0	-0.002	-0.026	40.292	-0.004	-0.004	0.000	0.000	0.000	0.000
536	C	569	VAL	0	0.000	0.011	37.968	-0.001	-0.001	0.000	0.000	0.000	0.000
537	C	570	ALA	0	0.042	0.026	35.973	0.008	0.008	0.000	0.000	0.000	0.000
538	C	571	ILE	0	0.062	0.044	29.591	-0.013	-0.013	0.000	0.000	0.000	0.000
539	C	572	ASN	0	-0.079	-0.059	29.917	0.021	0.021	0.000	0.000	0.000	0.000
540	C	573	TRP	0	0.075	0.031	22.804	-0.002	-0.002	0.000	0.000	0.000	0.000
541	C	574	HIS	0	-0.020	-0.003	26.233	-0.006	-0.006	0.000	0.000	0.000	0.000
542	C	575	LYS	1	0.824	0.910	24.619	0.179	0.179	0.000	0.000	0.000	0.000
543	C	576	LEU	0	0.012	0.005	20.740	0.023	0.023	0.000	0.000	0.000	0.000
544	C	577	TYR	0	0.039	0.023	22.288	0.016	0.016	0.000	0.000	0.000	0.000
545	C	578	LYS	1	0.834	0.924	24.753	0.059	0.059	0.000	0.000	0.000	0.000
546	C	579	ASP	-1	-0.813	-0.898	20.491	0.106	0.106	0.000	0.000	0.000	0.000
547	C	580	LYS	1	0.817	0.902	18.658	-0.102	-0.102	0.000	0.000	0.000	0.000
548	C	581	HIS	0	-0.005	-0.001	18.009	0.013	0.013	0.000	0.000	0.000	0.000
549	C	582	PRO	0	-0.030	0.004	18.672	-0.007	-0.007	0.000	0.000	0.000	0.000
550	C	583	LYS	1	0.823	0.907	14.127	0.392	0.392	0.000	0.000	0.000	0.000
551	C	584	ARG	1	0.824	0.905	17.402	0.521	0.521	0.000	0.000	0.000	0.000
552	C	585	ILE	0	0.021	0.005	17.942	-0.049	-0.049	0.000	0.000	0.000	0.000
553	C	586	SER	0	-0.011	0.005	20.073	0.038	0.038	0.000	0.000	0.000	0.000
554	C	587	LEU	0	-0.006	-0.012	21.861	0.036	0.036	0.000	0.000	0.000	0.000
555	C	588	PRO	0	-0.017	-0.010	25.580	-0.007	-0.007	0.000	0.000	0.000	0.000
556	C	589	VAL	0	0.024	0.028	27.364	-0.001	-0.001	0.000	0.000	0.000	0.000
557	C	590	TYR	0	0.010	-0.011	30.052	0.025	0.025	0.000	0.000	0.000	0.000
558	C	591	PRO	0	-0.049	-0.001	33.468	-0.005	-0.005	0.000	0.000	0.000	0.000
559	C	592	PHE	0	0.009	-0.013	32.786	0.015	0.015	0.000	0.000	0.000	0.000
560	C	593	ALA	0	-0.053	-0.022	37.959	0.004	0.004	0.000	0.000	0.000	0.000
561	C	594	LYS	1	0.955	0.970	40.606	0.151	0.151	0.000	0.000	0.000	0.000
562	C	595	GLU	-1	-0.864	-0.918	42.443	-0.133	-0.133	0.000	0.000	0.000	0.000
563	C	596	PRO	0	-0.003	-0.009	44.663	-0.006	-0.006	0.000	0.000	0.000	0.000
564	C	597	TYR	0	-0.071	-0.061	44.685	0.009	0.009	0.000	0.000	0.000	0.000
565	C	598	TRP	0	0.040	0.001	43.389	-0.010	-0.010	0.000	0.000	0.000	0.000
566	C	599	PRO	0	0.010	0.025	48.334	0.006	0.006	0.000	0.000	0.000	0.000
567	C	600	LYS	1	0.957	0.990	51.427	0.112	0.112	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:7:TYR)