FMO DATABASE

FMODB ID: 22R3R

Calculation Name: 2E00-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E00

Chain ID: A

ChEMBL ID:

UniProt ID: Q01532

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptH
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	457
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8682674.546025
FMO2-HF: Nuclear repulsion	8499616.172063
FMO2-HF: Total energy	-183058.373962
FMO2-MP2: Total energy	-183594.905982

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(A:-3:PHE)

Summations of interaction energy for fragment #1(A:-3:PHE)

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.
-7.042	-2.819	3.781	-2.226	-5.778	0.007

Interaction energy analysis for fragmet #1(A:-3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.015

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	A	-1	GLY	0	0.033	0.027	3.379	-3.628	-1.652	0.012	-0.837	-1.151	0.004
4	A	0	ALA	0	0.035	0.009	2.874	-1.053	-0.274	0.152	-0.230	-0.701	0.000
5	A	1	MET	0	0.005	0.022	2.376	-1.687	-0.395	3.618	-1.149	-3.761	0.003
6	A	2	SER	0	-0.039	-0.032	5.664	-0.501	-0.325	-0.001	-0.010	-0.165	0.000
7	A	3	SER	0	-0.062	-0.029	7.537	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	4	SER	0	-0.052	-0.023	7.369	-0.150	-0.150	0.000	0.000	0.000	0.000
9	A	5	ILE	0	-0.014	0.000	9.755	0.088	0.088	0.000	0.000	0.000	0.000
10	A	6	ASP	-1	-0.838	-0.928	9.837	-0.612	-0.612	0.000	0.000	0.000	0.000
11	A	7	ILE	0	0.052	0.002	11.657	0.076	0.076	0.000	0.000	0.000	0.000
12	A	8	SER	0	0.020	0.023	13.062	0.073	0.073	0.000	0.000	0.000	0.000
13	A	9	LYS	1	0.969	0.986	11.429	0.146	0.146	0.000	0.000	0.000	0.000
14	A	10	ILE	0	0.023	0.021	15.599	0.035	0.035	0.000	0.000	0.000	0.000
15	A	11	ASN	0	-0.038	-0.024	17.596	0.044	0.044	0.000	0.000	0.000	0.000
16	A	12	SER	0	-0.045	-0.023	17.717	0.025	0.025	0.000	0.000	0.000	0.000
17	A	13	TRP	0	0.007	-0.006	16.751	0.007	0.007	0.000	0.000	0.000	0.000
18	A	14	ASN	0	-0.016	0.002	21.580	0.020	0.020	0.000	0.000	0.000	0.000
19	A	15	LYS	1	0.939	0.969	23.312	0.112	0.112	0.000	0.000	0.000	0.000
20	A	16	GLU	-1	-0.933	-0.961	24.239	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	17	PHE	0	0.012	0.003	23.434	0.006	0.006	0.000	0.000	0.000	0.000
22	A	18	GLN	0	-0.023	-0.025	27.611	0.010	0.010	0.000	0.000	0.000	0.000
23	A	19	SER	0	-0.101	-0.040	29.378	0.005	0.005	0.000	0.000	0.000	0.000
24	A	20	ASP	-1	-0.827	-0.915	31.239	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	21	LEU	0	0.030	-0.010	32.933	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	22	THR	0	0.000	0.012	35.279	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	23	HIS	0	0.012	0.015	28.286	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	24	GLN	0	0.005	0.005	32.998	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	25	LEU	0	-0.019	0.005	34.349	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	26	ALA	0	0.034	0.006	33.962	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	27	THR	0	0.005	-0.001	31.042	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	28	THR	0	-0.068	-0.036	33.475	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	29	VAL	0	0.007	-0.004	36.500	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	30	LEU	0	-0.003	-0.017	33.714	0.000	0.000	0.000	0.000	0.000	0.000
35	A	31	LYS	1	0.842	0.946	31.546	0.085	0.085	0.000	0.000	0.000	0.000
36	A	32	ASN	0	-0.054	-0.019	35.084	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	33	TYR	0	-0.020	-0.010	38.726	0.002	0.002	0.000	0.000	0.000	0.000
38	A	34	ASN	0	0.051	0.030	38.036	0.001	0.001	0.000	0.000	0.000	0.000
39	A	35	ALA	0	0.060	0.015	35.805	0.003	0.003	0.000	0.000	0.000	0.000
40	A	36	ASP	-1	-0.855	-0.916	37.956	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	37	ASP	-1	-0.957	-0.984	40.783	-0.039	-0.039	0.000	0.000	0.000	0.000
42	A	38	ALA	0	-0.087	-0.044	39.871	0.002	0.002	0.000	0.000	0.000	0.000
43	A	39	LEU	0	-0.002	-0.008	37.316	0.003	0.003	0.000	0.000	0.000	0.000
44	A	40	LEU	0	0.007	0.033	41.872	0.004	0.004	0.000	0.000	0.000	0.000
45	A	41	ASN	0	0.040	0.007	44.915	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	42	LYS	1	1.015	0.982	46.672	0.028	0.028	0.000	0.000	0.000	0.000
47	A	43	THR	0	0.027	0.030	49.617	0.001	0.001	0.000	0.000	0.000	0.000
48	A	44	ARG	1	0.768	0.854	47.056	0.009	0.009	0.000	0.000	0.000	0.000
49	A	45	LEU	0	0.043	0.012	49.934	0.001	0.001	0.000	0.000	0.000	0.000
50	A	46	GLN	0	-0.037	-0.010	51.473	0.001	0.001	0.000	0.000	0.000	0.000
51	A	47	LYS	1	0.876	0.950	51.221	0.010	0.010	0.000	0.000	0.000	0.000
52	A	48	GLN	0	-0.018	-0.018	49.677	0.001	0.001	0.000	0.000	0.000	0.000
53	A	49	ASP	-1	-0.851	-0.890	53.027	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	50	ASN	0	-0.020	-0.012	54.963	0.000	0.000	0.000	0.000	0.000	0.000
55	A	51	ARG	1	0.773	0.854	54.842	0.014	0.014	0.000	0.000	0.000	0.000
56	A	52	VAL	0	0.016	0.024	59.895	0.000	0.000	0.000	0.000	0.000	0.000
57	A	53	PHE	0	-0.017	-0.026	56.770	0.000	0.000	0.000	0.000	0.000	0.000
58	A	54	ASN	0	0.014	0.013	61.995	0.000	0.000	0.000	0.000	0.000	0.000
59	A	55	THR	0	0.003	0.006	61.489	0.001	0.001	0.000	0.000	0.000	0.000
60	A	56	VAL	0	-0.036	-0.022	61.919	0.000	0.000	0.000	0.000	0.000	0.000
61	A	57	VAL	0	0.002	0.016	62.597	0.001	0.001	0.000	0.000	0.000	0.000
62	A	58	SER	0	-0.027	-0.042	65.270	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	59	THR	0	-0.060	-0.017	67.359	0.000	0.000	0.000	0.000	0.000	0.000
64	A	60	ASP	-1	-0.890	-0.938	65.956	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	61	SER	0	-0.048	-0.041	61.431	0.000	0.000	0.000	0.000	0.000	0.000
66	A	62	THR	0	-0.077	-0.006	63.975	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	63	PRO	0	0.050	0.002	64.411	0.001	0.001	0.000	0.000	0.000	0.000
68	A	64	VAL	0	0.051	0.028	58.988	0.000	0.000	0.000	0.000	0.000	0.000
69	A	65	THR	0	0.019	0.023	58.289	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	66	ASN	0	0.003	-0.037	55.139	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	67	GLN	0	0.051	0.038	49.443	0.001	0.001	0.000	0.000	0.000	0.000
72	A	68	LYS	1	0.897	0.962	53.609	0.023	0.023	0.000	0.000	0.000	0.000
73	A	69	SER	0	-0.028	-0.011	49.574	0.000	0.000	0.000	0.000	0.000	0.000
74	A	70	SER	0	0.013	0.017	49.671	0.000	0.000	0.000	0.000	0.000	0.000
75	A	71	GLY	0	0.010	0.001	47.516	0.000	0.000	0.000	0.000	0.000	0.000
76	A	72	ARG	1	0.801	0.859	48.427	0.021	0.021	0.000	0.000	0.000	0.000
77	A	73	CYS	0	-0.023	0.027	47.607	0.002	0.002	0.000	0.000	0.000	0.000
78	A	74	TRP	0	0.014	-0.012	49.841	0.002	0.002	0.000	0.000	0.000	0.000
79	A	75	LEU	0	0.027	0.025	51.737	0.001	0.001	0.000	0.000	0.000	0.000
80	A	76	PHE	0	0.014	0.011	54.607	0.001	0.001	0.000	0.000	0.000	0.000
81	A	77	ALA	0	0.011	0.017	53.558	0.001	0.001	0.000	0.000	0.000	0.000
82	A	78	ALA	0	-0.002	-0.007	55.372	0.001	0.001	0.000	0.000	0.000	0.000
83	A	79	THR	0	-0.034	-0.041	56.896	0.001	0.001	0.000	0.000	0.000	0.000
84	A	80	ASN	0	-0.016	-0.030	57.153	0.000	0.000	0.000	0.000	0.000	0.000
85	A	81	GLN	0	-0.024	-0.010	58.671	0.001	0.001	0.000	0.000	0.000	0.000
86	A	82	LEU	0	0.006	0.004	60.651	0.000	0.000	0.000	0.000	0.000	0.000
87	A	83	ARG	1	0.818	0.918	61.769	0.011	0.011	0.000	0.000	0.000	0.000
88	A	84	LEU	0	0.010	0.000	62.876	0.000	0.000	0.000	0.000	0.000	0.000
89	A	85	ASN	0	-0.020	-0.010	65.737	0.001	0.001	0.000	0.000	0.000	0.000
90	A	86	VAL	0	0.005	0.007	68.301	0.000	0.000	0.000	0.000	0.000	0.000
91	A	87	LEU	0	-0.043	-0.016	66.870	0.000	0.000	0.000	0.000	0.000	0.000
92	A	88	SER	0	-0.028	-0.006	70.544	0.000	0.000	0.000	0.000	0.000	0.000
93	A	89	GLU	-1	-0.898	-0.954	72.338	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	90	LEU	0	-0.042	-0.024	73.774	0.000	0.000	0.000	0.000	0.000	0.000
95	A	91	ASN	0	0.023	0.020	75.313	0.000	0.000	0.000	0.000	0.000	0.000
96	A	92	LEU	0	0.018	0.012	72.012	0.000	0.000	0.000	0.000	0.000	0.000
97	A	93	LYS	1	0.905	0.955	72.255	0.011	0.011	0.000	0.000	0.000	0.000
98	A	94	GLU	-1	-0.930	-0.962	69.029	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	95	PHE	0	0.046	0.013	67.462	0.000	0.000	0.000	0.000	0.000	0.000
100	A	96	GLU	-1	-0.837	-0.916	62.514	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	97	LEU	0	0.040	0.029	63.244	0.000	0.000	0.000	0.000	0.000	0.000
102	A	98	SER	0	-0.031	-0.049	63.149	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	99	GLN	0	0.004	-0.005	57.858	0.000	0.000	0.000	0.000	0.000	0.000
104	A	100	ALA	0	-0.011	-0.006	58.485	0.000	0.000	0.000	0.000	0.000	0.000
105	A	101	TYR	0	-0.015	-0.037	59.595	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	102	LEU	0	0.012	-0.001	57.625	0.000	0.000	0.000	0.000	0.000	0.000
107	A	103	PHE	0	-0.019	-0.013	51.763	0.000	0.000	0.000	0.000	0.000	0.000
108	A	104	PHE	0	0.012	0.007	55.486	0.000	0.000	0.000	0.000	0.000	0.000
109	A	105	TYR	0	0.062	0.016	56.916	0.000	0.000	0.000	0.000	0.000	0.000
110	A	106	ASP	-1	-0.774	-0.896	51.738	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	107	LYS	1	0.802	0.908	50.020	0.023	0.023	0.000	0.000	0.000	0.000
112	A	108	LEU	0	0.031	0.008	52.559	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	109	GLU	-1	-0.799	-0.880	54.203	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	110	LYS	1	0.811	0.893	48.169	0.017	0.017	0.000	0.000	0.000	0.000
115	A	111	ALA	0	-0.010	0.008	49.373	0.000	0.000	0.000	0.000	0.000	0.000
116	A	112	ASN	0	0.032	0.019	50.331	0.000	0.000	0.000	0.000	0.000	0.000
117	A	113	TYR	0	-0.078	-0.044	46.517	0.001	0.001	0.000	0.000	0.000	0.000
118	A	114	PHE	0	0.000	-0.015	42.915	0.001	0.001	0.000	0.000	0.000	0.000
119	A	115	LEU	0	0.006	0.001	46.751	0.000	0.000	0.000	0.000	0.000	0.000
120	A	116	ASP	-1	-0.845	-0.908	48.692	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	117	GLN	0	0.011	0.011	44.177	0.001	0.001	0.000	0.000	0.000	0.000
122	A	118	ILE	0	-0.032	-0.002	42.698	0.000	0.000	0.000	0.000	0.000	0.000
123	A	119	VAL	0	-0.010	-0.010	44.840	0.000	0.000	0.000	0.000	0.000	0.000
124	A	120	SER	0	-0.054	-0.031	45.681	0.001	0.001	0.000	0.000	0.000	0.000
125	A	121	SER	0	-0.020	-0.006	40.718	0.001	0.001	0.000	0.000	0.000	0.000
126	A	122	ALA	0	-0.025	-0.020	41.251	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	123	ASP	-1	-0.917	-0.945	41.275	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	124	GLN	0	-0.020	-0.005	35.988	0.001	0.001	0.000	0.000	0.000	0.000
129	A	125	ASP	-1	-0.810	-0.898	33.944	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	126	ILE	0	-0.033	-0.026	35.171	0.000	0.000	0.000	0.000	0.000	0.000
131	A	127	ASP	-1	-0.924	-0.954	30.980	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	128	SER	0	-0.005	0.000	31.509	0.001	0.001	0.000	0.000	0.000	0.000
133	A	129	ARG	1	0.963	0.962	29.434	0.005	0.005	0.000	0.000	0.000	0.000
134	A	130	LEU	0	-0.010	-0.001	32.664	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	131	VAL	0	0.055	0.031	36.403	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	132	GLN	0	-0.025	-0.024	32.756	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	133	TYR	0	-0.007	-0.007	35.105	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	134	LEU	0	-0.026	-0.011	36.583	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	135	LEU	0	-0.012	-0.005	38.039	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	136	ALA	0	-0.001	0.013	36.582	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	137	ALA	0	-0.039	-0.035	38.479	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	138	PRO	0	0.036	0.035	41.645	0.002	0.002	0.000	0.000	0.000	0.000
143	A	139	THR	0	-0.002	-0.016	44.621	0.001	0.001	0.000	0.000	0.000	0.000
144	A	140	GLU	-1	-0.953	-0.969	42.549	-0.022	-0.022	0.000	0.000	0.000	0.000
145	A	141	ASP	-1	-0.729	-0.842	45.828	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	142	GLY	0	0.052	0.031	46.186	0.001	0.001	0.000	0.000	0.000	0.000
147	A	143	GLY	0	0.030	0.017	47.226	0.000	0.000	0.000	0.000	0.000	0.000
148	A	144	GLN	0	0.035	0.003	45.732	0.001	0.001	0.000	0.000	0.000	0.000
149	A	145	TYR	0	0.061	0.017	49.122	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	146	SER	0	0.034	0.014	50.351	0.000	0.000	0.000	0.000	0.000	0.000
151	A	147	MET	0	0.015	0.035	47.908	0.000	0.000	0.000	0.000	0.000	0.000
152	A	148	PHE	0	0.019	0.015	52.478	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	149	LEU	0	0.010	-0.005	55.211	0.000	0.000	0.000	0.000	0.000	0.000
154	A	150	ASN	0	-0.019	0.005	53.065	0.001	0.001	0.000	0.000	0.000	0.000
155	A	151	LEU	0	-0.050	-0.012	54.736	0.000	0.000	0.000	0.000	0.000	0.000
156	A	152	VAL	0	0.009	0.006	58.339	0.000	0.000	0.000	0.000	0.000	0.000
157	A	153	LYS	1	0.852	0.915	58.433	0.000	0.000	0.000	0.000	0.000	0.000
158	A	154	LYS	1	0.854	0.936	59.296	0.008	0.008	0.000	0.000	0.000	0.000
159	A	155	TYR	0	-0.057	-0.078	59.008	0.000	0.000	0.000	0.000	0.000	0.000
160	A	156	GLY	0	0.007	0.040	63.684	0.000	0.000	0.000	0.000	0.000	0.000
161	A	157	LEU	0	-0.064	-0.051	61.814	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	158	ILE	0	0.040	0.029	65.465	0.000	0.000	0.000	0.000	0.000	0.000
163	A	159	PRO	0	0.029	0.018	66.405	0.000	0.000	0.000	0.000	0.000	0.000
164	A	160	LYS	1	0.884	0.940	62.555	0.015	0.015	0.000	0.000	0.000	0.000
165	A	161	ASP	-1	-0.888	-0.934	66.691	-0.012	-0.012	0.000	0.000	0.000	0.000
166	A	162	LEU	0	-0.047	-0.017	69.463	0.000	0.000	0.000	0.000	0.000	0.000
167	A	163	TYR	0	-0.044	-0.046	61.779	0.000	0.000	0.000	0.000	0.000	0.000
168	A	164	GLY	0	0.061	0.050	64.135	0.000	0.000	0.000	0.000	0.000	0.000
169	A	165	ASP	-1	-0.822	-0.909	58.978	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	166	LEU	0	-0.034	-0.013	61.193	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	167	PRO	0	0.045	0.030	59.826	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	168	TYR	0	0.052	0.024	53.204	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	169	SER	0	0.015	-0.014	54.735	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	170	THR	0	-0.016	-0.005	54.368	0.000	0.000	0.000	0.000	0.000	0.000
175	A	171	THR	0	-0.027	-0.018	54.950	0.000	0.000	0.000	0.000	0.000	0.000
176	A	172	ALA	0	0.012	-0.007	51.724	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	173	SER	0	-0.020	-0.016	50.035	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	174	ARG	1	0.954	0.980	44.225	0.044	0.044	0.000	0.000	0.000	0.000
179	A	175	LYS	1	0.985	0.990	47.617	0.040	0.040	0.000	0.000	0.000	0.000
180	A	176	TRP	0	0.083	0.033	49.430	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	177	ASN	0	0.081	0.042	46.802	0.002	0.002	0.000	0.000	0.000	0.000
182	A	178	SER	0	-0.060	-0.010	44.737	0.000	0.000	0.000	0.000	0.000	0.000
183	A	179	LEU	0	-0.009	-0.019	46.593	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	180	LEU	0	0.031	0.025	49.473	0.000	0.000	0.000	0.000	0.000	0.000
185	A	181	THR	0	0.027	0.004	43.190	0.001	0.001	0.000	0.000	0.000	0.000
186	A	182	THR	0	-0.057	-0.032	44.994	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	183	LYS	1	0.850	0.905	46.045	0.028	0.028	0.000	0.000	0.000	0.000
188	A	184	LEU	0	0.005	0.013	46.685	0.001	0.001	0.000	0.000	0.000	0.000
189	A	185	ARG	1	0.863	0.928	40.066	0.042	0.042	0.000	0.000	0.000	0.000
190	A	186	GLU	-1	-0.793	-0.859	44.378	-0.029	-0.029	0.000	0.000	0.000	0.000
191	A	187	PHE	0	-0.017	-0.035	46.674	0.001	0.001	0.000	0.000	0.000	0.000
192	A	188	ALA	0	0.021	0.010	43.667	0.002	0.002	0.000	0.000	0.000	0.000
193	A	189	GLU	-1	-0.937	-0.961	43.590	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	190	THR	0	-0.022	-0.010	44.902	0.001	0.001	0.000	0.000	0.000	0.000
195	A	191	LEU	0	-0.009	-0.013	47.703	0.001	0.001	0.000	0.000	0.000	0.000
196	A	192	ARG	1	0.888	0.934	39.321	0.021	0.021	0.000	0.000	0.000	0.000
197	A	193	THR	0	-0.059	-0.035	45.662	0.001	0.001	0.000	0.000	0.000	0.000
198	A	194	ALA	0	0.010	0.004	46.773	0.001	0.001	0.000	0.000	0.000	0.000
199	A	195	LEU	0	-0.019	-0.021	47.364	0.001	0.001	0.000	0.000	0.000	0.000
200	A	196	LYS	1	0.890	0.968	41.840	0.023	0.023	0.000	0.000	0.000	0.000
201	A	197	GLU	-1	-0.965	-0.971	47.124	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	198	ARG	1	0.859	0.940	50.556	0.011	0.011	0.000	0.000	0.000	0.000
203	A	199	SER	0	0.047	0.023	50.961	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	200	ALA	0	0.020	-0.019	50.967	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	201	ASP	-1	-0.941	-0.963	52.799	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	202	ASP	-1	-0.787	-0.886	55.671	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	203	SER	0	0.012	-0.005	57.417	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	204	ILE	0	-0.013	-0.005	55.860	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	205	ILE	0	-0.004	0.002	52.231	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	206	VAL	0	-0.004	-0.007	55.324	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	207	THR	0	-0.006	0.000	57.906	0.000	0.000	0.000	0.000	0.000	0.000
212	A	208	LEU	0	-0.018	-0.002	52.240	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	209	ARG	1	0.890	0.914	52.434	0.008	0.008	0.000	0.000	0.000	0.000
214	A	210	GLU	-1	-0.929	-0.948	55.383	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	211	GLN	0	-0.027	-0.025	57.601	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	212	MET	0	-0.024	0.003	50.972	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	213	GLN	0	-0.007	-0.012	55.364	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	214	ARG	1	0.954	0.987	56.914	0.015	0.015	0.000	0.000	0.000	0.000
219	A	215	GLU	-1	-0.854	-0.932	55.432	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	216	ILE	0	-0.016	-0.014	52.190	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	217	PHE	0	0.021	0.001	55.536	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	218	ARG	1	0.887	0.954	57.897	0.022	0.022	0.000	0.000	0.000	0.000
223	A	219	LEU	0	-0.013	-0.007	53.743	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	220	MET	0	-0.081	-0.034	55.249	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	221	SER	0	-0.055	-0.026	57.488	0.000	0.000	0.000	0.000	0.000	0.000
226	A	222	LEU	0	-0.019	0.001	58.349	0.000	0.000	0.000	0.000	0.000	0.000
227	A	223	PHE	0	-0.096	-0.056	55.203	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	224	MET	0	-0.079	-0.036	58.172	0.000	0.000	0.000	0.000	0.000	0.000
229	A	225	ASP	-1	-0.841	-0.891	60.770	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	226	ILE	0	-0.030	0.012	63.276	0.000	0.000	0.000	0.000	0.000	0.000
231	A	227	PRO	0	-0.038	-0.032	62.936	0.000	0.000	0.000	0.000	0.000	0.000
232	A	228	PRO	0	-0.008	-0.003	66.022	0.000	0.000	0.000	0.000	0.000	0.000
233	A	229	VAL	0	-0.003	0.019	69.130	0.000	0.000	0.000	0.000	0.000	0.000
234	A	230	GLN	0	-0.007	-0.014	68.332	0.000	0.000	0.000	0.000	0.000	0.000
235	A	231	PRO	0	0.040	0.012	65.699	0.000	0.000	0.000	0.000	0.000	0.000
236	A	232	ASN	0	-0.015	-0.020	68.333	0.001	0.001	0.000	0.000	0.000	0.000
237	A	233	GLU	-1	-0.882	-0.922	71.695	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	234	GLN	0	-0.030	-0.041	73.158	0.000	0.000	0.000	0.000	0.000	0.000
239	A	235	PHE	0	0.044	0.026	71.070	0.000	0.000	0.000	0.000	0.000	0.000
240	A	236	THR	0	-0.023	-0.031	75.210	0.001	0.001	0.000	0.000	0.000	0.000
241	A	237	TRP	0	-0.042	-0.036	72.657	0.000	0.000	0.000	0.000	0.000	0.000
242	A	238	GLU	-1	-0.931	-0.958	76.231	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	239	TYR	0	-0.001	-0.004	75.685	0.000	0.000	0.000	0.000	0.000	0.000
244	A	240	VAL	0	-0.002	-0.005	77.128	0.000	0.000	0.000	0.000	0.000	0.000
245	A	241	ASP	-1	-0.776	-0.868	77.072	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	242	LYS	1	0.872	0.911	74.925	0.007	0.007	0.000	0.000	0.000	0.000
247	A	243	ASP	-1	-0.958	-0.963	78.618	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	244	LYS	1	0.839	0.911	80.132	0.009	0.009	0.000	0.000	0.000	0.000
249	A	245	LYN	0	0.016	0.052	82.585	0.000	0.000	0.000	0.000	0.000	0.000
250	A	246	ILE	0	0.036	-0.009	81.767	0.000	0.000	0.000	0.000	0.000	0.000
251	A	247	HIS	1	0.801	0.897	80.047	0.007	0.007	0.000	0.000	0.000	0.000
252	A	248	THR	0	0.072	0.030	80.158	0.000	0.000	0.000	0.000	0.000	0.000
253	A	249	ILE	0	-0.049	-0.015	75.642	0.000	0.000	0.000	0.000	0.000	0.000
254	A	250	LYS	1	0.932	0.970	77.650	0.005	0.005	0.000	0.000	0.000	0.000
255	A	251	SER	0	-0.011	-0.009	74.055	0.000	0.000	0.000	0.000	0.000	0.000
256	A	252	THR	0	0.045	0.044	72.334	0.000	0.000	0.000	0.000	0.000	0.000
257	A	253	PRO	0	0.019	0.017	67.410	0.000	0.000	0.000	0.000	0.000	0.000
258	A	254	LEU	0	0.023	0.011	65.687	0.000	0.000	0.000	0.000	0.000	0.000
259	A	255	GLU	-1	-0.922	-0.946	68.765	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	256	PHE	0	0.003	-0.007	68.566	0.000	0.000	0.000	0.000	0.000	0.000
261	A	257	ALA	0	0.018	0.000	65.579	0.000	0.000	0.000	0.000	0.000	0.000
262	A	258	SER	0	0.023	0.023	67.429	0.001	0.001	0.000	0.000	0.000	0.000
263	A	259	LYS	1	0.919	0.959	69.297	0.004	0.004	0.000	0.000	0.000	0.000
264	A	260	TYR	0	0.018	-0.008	71.386	0.000	0.000	0.000	0.000	0.000	0.000
265	A	261	ALA	0	-0.008	0.004	66.074	0.000	0.000	0.000	0.000	0.000	0.000
266	A	262	LYS	1	0.806	0.926	66.788	0.003	0.003	0.000	0.000	0.000	0.000
267	A	263	LEU	0	-0.025	-0.011	61.250	0.000	0.000	0.000	0.000	0.000	0.000
268	A	264	ASP	-1	-0.810	-0.906	64.819	0.001	0.001	0.000	0.000	0.000	0.000
269	A	265	PRO	0	-0.040	-0.053	61.374	0.000	0.000	0.000	0.000	0.000	0.000
270	A	266	SER	0	-0.015	-0.002	60.429	0.000	0.000	0.000	0.000	0.000	0.000
271	A	267	THR	0	-0.045	-0.021	61.344	0.001	0.001	0.000	0.000	0.000	0.000
272	A	268	PRO	0	-0.057	-0.001	57.183	0.001	0.001	0.000	0.000	0.000	0.000
273	A	269	VAL	0	0.032	0.023	54.553	0.000	0.000	0.000	0.000	0.000	0.000
274	A	270	SER	0	-0.015	-0.012	49.954	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	271	LEU	0	-0.015	0.000	49.829	0.002	0.002	0.000	0.000	0.000	0.000
276	A	272	ILE	0	0.008	-0.013	42.877	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	273	ASN	0	0.013	0.028	43.043	0.001	0.001	0.000	0.000	0.000	0.000
278	A	274	ASP	-1	-0.718	-0.862	38.548	0.013	0.013	0.000	0.000	0.000	0.000
279	A	275	PRO	0	-0.021	-0.027	37.819	0.002	0.002	0.000	0.000	0.000	0.000
280	A	276	ARG	1	0.669	0.807	34.412	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	277	HIS	0	-0.034	-0.019	36.683	0.006	0.006	0.000	0.000	0.000	0.000
282	A	278	PRO	0	0.003	0.008	39.501	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	279	TYR	0	0.056	0.016	42.299	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	280	GLY	0	-0.017	-0.013	45.542	0.002	0.002	0.000	0.000	0.000	0.000
285	A	281	LYS	1	0.941	0.970	44.170	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	282	LEU	0	0.077	0.035	46.795	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	283	ILE	0	-0.040	-0.006	41.734	0.002	0.002	0.000	0.000	0.000	0.000
288	A	284	LYS	1	0.991	0.994	43.822	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	285	ILE	0	-0.026	0.006	41.017	0.001	0.001	0.000	0.000	0.000	0.000
290	A	286	ASP	-1	-0.928	-0.978	40.827	0.003	0.003	0.000	0.000	0.000	0.000
291	A	287	ARG	1	0.887	0.924	41.231	0.001	0.001	0.000	0.000	0.000	0.000
292	A	288	LEU	0	-0.006	0.023	43.216	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	289	GLY	0	0.025	0.005	45.055	0.002	0.002	0.000	0.000	0.000	0.000
294	A	290	ASN	0	-0.037	-0.022	48.355	0.000	0.000	0.000	0.000	0.000	0.000
295	A	291	VAL	0	0.015	0.016	51.074	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	292	LEU	0	-0.008	-0.008	51.798	0.001	0.001	0.000	0.000	0.000	0.000
297	A	293	GLY	0	-0.012	-0.007	52.917	0.000	0.000	0.000	0.000	0.000	0.000
298	A	294	GLY	0	-0.016	0.010	53.910	0.001	0.001	0.000	0.000	0.000	0.000
299	A	295	ASP	-1	-0.856	-0.912	53.476	0.001	0.001	0.000	0.000	0.000	0.000
300	A	296	ALA	0	0.005	-0.008	48.375	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	297	VAL	0	-0.035	-0.015	45.929	0.000	0.000	0.000	0.000	0.000	0.000
302	A	298	ILE	0	-0.010	-0.011	46.910	0.001	0.001	0.000	0.000	0.000	0.000
303	A	299	TYR	0	-0.014	-0.026	43.836	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	300	LEU	0	0.003	0.023	47.678	0.002	0.002	0.000	0.000	0.000	0.000
305	A	301	ASN	0	-0.001	-0.008	42.139	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	302	VAL	0	0.000	0.007	46.361	0.002	0.002	0.000	0.000	0.000	0.000
307	A	303	ASP	-1	-0.795	-0.896	45.940	0.016	0.016	0.000	0.000	0.000	0.000
308	A	304	ASN	0	0.076	0.005	43.931	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	305	GLU	-1	-0.908	-0.915	47.707	0.014	0.014	0.000	0.000	0.000	0.000
310	A	306	THR	0	-0.006	-0.014	50.634	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	307	LEU	0	-0.031	-0.017	47.348	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	308	SER	0	0.014	-0.016	50.397	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	309	LYS	1	0.899	0.950	52.772	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	310	LEU	0	-0.009	0.001	53.660	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	311	VAL	0	-0.007	0.009	52.976	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	312	VAL	0	-0.005	-0.006	56.188	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	313	LYS	1	0.943	0.989	58.803	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	314	ARG	1	0.818	0.926	58.093	0.000	0.000	0.000	0.000	0.000	0.000
319	A	315	LEU	0	-0.020	-0.012	58.067	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	316	GLN	0	-0.012	-0.006	61.787	0.000	0.000	0.000	0.000	0.000	0.000
321	A	317	ASN	0	-0.113	-0.043	63.441	0.000	0.000	0.000	0.000	0.000	0.000
322	A	318	ASN	0	-0.007	0.006	65.370	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	319	LYS	1	0.935	0.982	62.218	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	320	ALA	0	0.055	0.030	59.362	0.000	0.000	0.000	0.000	0.000	0.000
325	A	321	VAL	0	-0.005	-0.017	54.334	0.001	0.001	0.000	0.000	0.000	0.000
326	A	322	PHE	0	0.006	0.017	50.411	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	323	PHE	0	0.006	-0.022	48.429	0.001	0.001	0.000	0.000	0.000	0.000
328	A	324	GLY	0	0.046	0.026	46.785	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	325	SER	0	-0.025	-0.029	44.056	0.001	0.001	0.000	0.000	0.000	0.000
330	A	326	HIS	0	0.084	0.083	35.811	0.001	0.001	0.000	0.000	0.000	0.000
331	A	327	THR	0	-0.040	0.026	41.454	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	328	PRO	0	0.028	-0.020	40.194	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	329	LYS	1	0.922	0.962	34.510	0.025	0.025	0.000	0.000	0.000	0.000
334	A	330	PHE	0	0.003	0.014	37.132	0.003	0.003	0.000	0.000	0.000	0.000
335	A	331	MET	0	0.022	0.017	42.144	0.001	0.001	0.000	0.000	0.000	0.000
336	A	332	ASP	-1	-0.817	-0.895	44.952	-0.028	-0.028	0.000	0.000	0.000	0.000
337	A	333	LYS	1	0.960	0.960	45.222	0.031	0.031	0.000	0.000	0.000	0.000
338	A	334	LYS	1	0.939	0.991	49.259	0.028	0.028	0.000	0.000	0.000	0.000
339	A	335	THR	0	-0.031	-0.033	50.319	0.001	0.001	0.000	0.000	0.000	0.000
340	A	336	GLY	0	0.049	0.023	51.238	0.002	0.002	0.000	0.000	0.000	0.000
341	A	337	VAL	0	-0.021	-0.004	48.906	0.002	0.002	0.000	0.000	0.000	0.000
342	A	338	MET	0	-0.022	0.003	46.830	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	339	ASP	-1	-0.716	-0.860	46.024	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	340	ILE	0	0.019	-0.003	40.552	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	341	GLU	-1	-0.976	-0.982	41.257	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	342	LEU	0	-0.080	-0.026	43.413	0.000	0.000	0.000	0.000	0.000	0.000
347	A	343	TRP	0	0.043	0.033	40.814	0.000	0.000	0.000	0.000	0.000	0.000
348	A	344	ASN	0	-0.024	-0.027	41.144	0.004	0.004	0.000	0.000	0.000	0.000
349	A	345	TYR	0	-0.004	-0.024	35.039	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	346	PRO	0	0.026	0.015	36.101	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	347	ALA	0	-0.032	-0.001	36.871	0.001	0.001	0.000	0.000	0.000	0.000
352	A	348	ILE	0	-0.034	-0.009	33.514	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	349	GLY	0	-0.011	-0.004	32.740	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	350	TYR	0	-0.031	-0.003	29.784	0.000	0.000	0.000	0.000	0.000	0.000
355	A	351	ASN	0	0.005	-0.019	31.760	0.002	0.002	0.000	0.000	0.000	0.000
356	A	352	LEU	0	-0.006	-0.013	30.899	0.000	0.000	0.000	0.000	0.000	0.000
357	A	353	PRO	0	0.025	0.014	29.653	0.001	0.001	0.000	0.000	0.000	0.000
358	A	354	GLN	0	-0.005	0.009	27.496	0.000	0.000	0.000	0.000	0.000	0.000
359	A	355	GLN	0	0.065	0.020	31.298	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	356	LYS	1	0.855	0.916	33.663	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	357	ALA	0	0.026	0.011	34.283	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	358	SER	0	-0.004	-0.014	29.760	0.000	0.000	0.000	0.000	0.000	0.000
363	A	359	ARG	1	0.873	0.951	30.523	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	360	ILE	0	-0.021	0.008	32.192	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	361	ARG	1	0.895	0.943	29.672	-0.036	-0.036	0.000	0.000	0.000	0.000
366	A	362	TYR	0	-0.063	-0.038	23.560	0.002	0.002	0.000	0.000	0.000	0.000
367	A	363	HIS	0	-0.033	-0.007	28.051	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	364	GLU	-1	-0.871	-0.917	30.204	-0.032	-0.032	0.000	0.000	0.000	0.000
369	A	365	SER	0	-0.086	-0.091	31.712	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	366	LEU	0	0.022	0.001	35.364	0.003	0.003	0.000	0.000	0.000	0.000
371	A	367	MET	0	-0.035	0.005	37.865	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	368	THR	0	-0.030	-0.021	39.575	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	369	HIS	0	0.002	-0.020	42.367	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	370	ALA	0	0.046	0.019	46.022	0.002	0.002	0.000	0.000	0.000	0.000
375	A	371	MET	0	-0.095	-0.029	47.651	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	372	LEU	0	0.036	0.012	51.885	0.001	0.001	0.000	0.000	0.000	0.000
377	A	373	ILE	0	0.006	0.024	52.099	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	374	THR	0	0.049	0.020	55.871	0.001	0.001	0.000	0.000	0.000	0.000
379	A	375	GLY	0	0.055	0.016	58.365	0.000	0.000	0.000	0.000	0.000	0.000
380	A	376	CYS	0	-0.036	0.001	56.910	0.000	0.000	0.000	0.000	0.000	0.000
381	A	377	HIS	0	0.033	0.017	57.675	0.000	0.000	0.000	0.000	0.000	0.000
382	A	378	VAL	0	0.002	0.009	57.967	0.000	0.000	0.000	0.000	0.000	0.000
383	A	379	ASP	-1	-0.857	-0.921	58.205	0.003	0.003	0.000	0.000	0.000	0.000
384	A	380	GLU	-1	-0.889	-0.949	60.170	0.003	0.003	0.000	0.000	0.000	0.000
385	A	381	THR	0	-0.008	0.011	60.895	0.001	0.001	0.000	0.000	0.000	0.000
386	A	382	SER	0	-0.112	-0.081	61.242	0.001	0.001	0.000	0.000	0.000	0.000
387	A	383	LYS	1	0.921	0.977	56.437	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	384	LEU	0	0.027	0.012	52.857	0.000	0.000	0.000	0.000	0.000	0.000
389	A	385	PRO	0	-0.010	-0.007	53.767	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	386	LEU	0	-0.021	-0.010	53.740	0.000	0.000	0.000	0.000	0.000	0.000
391	A	387	ARG	1	0.855	0.930	52.851	0.003	0.003	0.000	0.000	0.000	0.000
392	A	388	TYR	0	-0.025	-0.044	51.337	0.001	0.001	0.000	0.000	0.000	0.000
393	A	389	ARG	1	0.904	0.949	54.509	0.006	0.006	0.000	0.000	0.000	0.000
394	A	390	VAL	0	-0.015	-0.023	51.643	0.001	0.001	0.000	0.000	0.000	0.000
395	A	391	GLU	-1	-0.831	-0.913	54.881	-0.012	-0.012	0.000	0.000	0.000	0.000
396	A	392	LEU	0	-0.018	-0.017	49.907	0.000	0.000	0.000	0.000	0.000	0.000
397	A	393	SER	0	-0.004	0.007	53.184	0.001	0.001	0.000	0.000	0.000	0.000
398	A	394	TRP	0	-0.040	-0.029	46.994	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	395	GLY	0	-0.011	-0.011	54.063	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	396	LYS	1	0.981	0.971	57.076	0.018	0.018	0.000	0.000	0.000	0.000
401	A	397	ASP	-1	-0.884	-0.937	56.916	-0.022	-0.022	0.000	0.000	0.000	0.000
402	A	398	SER	0	-0.058	-0.001	51.849	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	399	GLY	0	0.023	0.014	53.110	0.001	0.001	0.000	0.000	0.000	0.000
404	A	400	LYS	1	0.940	0.973	54.164	0.013	0.013	0.000	0.000	0.000	0.000
405	A	401	ASP	-1	-0.882	-0.942	57.653	-0.014	-0.014	0.000	0.000	0.000	0.000
406	A	402	GLY	0	0.006	-0.005	56.549	0.001	0.001	0.000	0.000	0.000	0.000
407	A	403	LEU	0	-0.058	-0.031	56.153	0.001	0.001	0.000	0.000	0.000	0.000
408	A	404	TYR	0	-0.007	-0.021	49.414	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	405	VAL	0	-0.033	-0.001	52.778	0.001	0.001	0.000	0.000	0.000	0.000
410	A	406	MET	0	-0.015	0.005	48.415	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	407	THR	0	0.018	0.011	47.515	0.002	0.002	0.000	0.000	0.000	0.000
412	A	408	GLN	0	0.058	0.028	48.962	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	409	LYS	1	1.001	1.000	41.827	-0.008	-0.008	0.000	0.000	0.000	0.000
414	A	410	TYR	0	-0.032	-0.037	43.450	0.001	0.001	0.000	0.000	0.000	0.000
415	A	411	PHE	0	0.003	-0.013	44.588	0.000	0.000	0.000	0.000	0.000	0.000
416	A	412	GLU	-1	-0.875	-0.938	44.591	0.009	0.009	0.000	0.000	0.000	0.000
417	A	413	GLU	-1	-0.911	-0.969	39.466	0.011	0.011	0.000	0.000	0.000	0.000
418	A	414	TYR	0	-0.009	-0.020	36.876	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	415	CYS	0	-0.033	0.028	41.839	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	416	PHE	0	0.007	0.002	38.900	0.002	0.002	0.000	0.000	0.000	0.000
421	A	417	GLN	0	0.078	0.037	44.286	0.001	0.001	0.000	0.000	0.000	0.000
422	A	418	ILE	0	-0.015	0.008	47.445	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	419	VAL	0	-0.043	-0.015	51.201	0.001	0.001	0.000	0.000	0.000	0.000
424	A	420	VAL	0	-0.013	-0.006	54.071	0.000	0.000	0.000	0.000	0.000	0.000
425	A	421	ASP	-1	-0.820	-0.906	57.165	0.001	0.001	0.000	0.000	0.000	0.000
426	A	422	ILE	0	0.034	0.001	58.783	0.001	0.001	0.000	0.000	0.000	0.000
427	A	423	ASN	0	-0.024	-0.015	60.003	0.001	0.001	0.000	0.000	0.000	0.000
428	A	424	GLU	-1	-0.855	-0.952	60.059	0.002	0.002	0.000	0.000	0.000	0.000
429	A	425	LEU	0	0.009	0.009	55.489	0.000	0.000	0.000	0.000	0.000	0.000
430	A	426	PRO	0	0.027	0.023	57.143	0.000	0.000	0.000	0.000	0.000	0.000
431	A	427	LYS	1	0.995	0.981	58.892	-0.009	-0.009	0.000	0.000	0.000	0.000
432	A	428	GLU	-1	-0.911	-0.955	56.553	0.016	0.016	0.000	0.000	0.000	0.000
433	A	429	LEU	0	0.004	-0.008	52.713	0.001	0.001	0.000	0.000	0.000	0.000
434	A	430	ALA	0	0.012	0.005	55.504	0.000	0.000	0.000	0.000	0.000	0.000
435	A	431	SER	0	-0.009	-0.008	57.509	0.000	0.000	0.000	0.000	0.000	0.000
436	A	432	LYS	1	0.885	0.961	50.781	-0.019	-0.019	0.000	0.000	0.000	0.000
437	A	433	PHE	0	0.010	-0.003	52.279	0.000	0.000	0.000	0.000	0.000	0.000
438	A	434	THR	0	-0.007	0.000	55.829	0.000	0.000	0.000	0.000	0.000	0.000
439	A	435	SER	0	-0.052	-0.016	56.450	0.000	0.000	0.000	0.000	0.000	0.000
440	A	436	GLY	0	0.067	0.026	56.351	0.000	0.000	0.000	0.000	0.000	0.000
441	A	437	LYS	1	0.900	0.949	51.686	-0.023	-0.023	0.000	0.000	0.000	0.000
442	A	438	GLU	-1	-0.957	-0.987	50.225	0.022	0.022	0.000	0.000	0.000	0.000
443	A	439	GLU	-1	-0.947	-0.955	45.753	0.025	0.025	0.000	0.000	0.000	0.000
444	A	440	PRO	0	-0.066	-0.038	46.235	0.001	0.001	0.000	0.000	0.000	0.000
445	A	441	ILE	0	0.014	-0.001	40.049	0.001	0.001	0.000	0.000	0.000	0.000
446	A	442	VAL	0	-0.023	-0.017	41.243	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	443	LEU	0	-0.027	-0.007	37.317	0.002	0.002	0.000	0.000	0.000	0.000
448	A	444	PRO	0	0.023	-0.002	34.563	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	445	ILE	0	0.045	0.029	37.664	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	446	TRP	0	-0.018	-0.015	32.833	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	447	ASP	-1	-0.798	-0.884	35.659	0.005	0.005	0.000	0.000	0.000	0.000
452	A	448	PRO	0	0.022	0.006	34.439	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	449	MET	0	-0.087	-0.025	37.038	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	450	GLY	0	0.108	0.045	40.372	0.001	0.001	0.000	0.000	0.000	0.000
455	A	451	ALA	0	-0.020	-0.003	42.356	0.001	0.001	0.000	0.000	0.000	0.000
456	A	452	LEU	0	-0.067	-0.022	43.343	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	453	ALA	0	0.027	0.016	42.832	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:PHE)