FMO DATABASE

FMODB ID: G5Y81

Calculation Name: 2I7X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I7X

Chain ID: A

ChEMBL ID:

UniProt ID: Q12102

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptHSide
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	499
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10305401.075684
FMO2-HF: Nuclear repulsion	10109801.996971
FMO2-HF: Total energy	-195599.078714
FMO2-MP2: Total energy	-196172.4494

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-37.828	-30.577	9.327	-7.627	-8.952	-0.07

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.008

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	3	TYR	0	0.012	0.031	3.547	-5.201	-2.143	-0.015	-1.578	-1.465	0.001
4	A	4	LYS	1	0.842	0.904	6.255	1.683	1.683	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.002	-0.019	9.678	-0.079	-0.079	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.017	-0.009	12.424	0.104	0.104	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.009	0.015	16.198	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.003	0.002	19.255	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.814	-0.915	22.094	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.789	-0.896	25.551	-0.192	-0.192	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.015	-0.007	28.285	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.073	-0.044	29.763	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.002	0.008	28.851	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.071	-0.033	26.977	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.008	-0.009	20.933	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.058	-0.014	24.103	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.068	0.022	21.619	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.047	0.011	16.380	0.029	0.029	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.016	0.007	14.068	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.016	9.909	0.051	0.051	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.856	0.927	9.273	0.968	0.968	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.029	-0.010	5.883	0.066	0.066	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.832	-0.921	2.501	-16.136	-14.663	3.549	-2.176	-2.846	-0.029
24	A	24	ASN	0	-0.062	-0.033	5.085	0.548	0.614	-0.001	-0.002	-0.062	0.000
25	A	25	VAL	0	0.002	0.005	8.609	0.486	0.486	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.010	0.028	9.813	-0.275	-0.275	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.037	-0.013	12.000	0.168	0.168	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.008	-0.007	14.848	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.054	-0.037	14.766	0.032	0.032	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.742	-0.836	19.231	-0.239	-0.239	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.035	0.034	22.816	0.014	0.014	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.019	-0.010	24.645	0.018	0.018	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.004	-0.022	27.477	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.026	0.001	30.775	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.037	0.025	33.730	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.029	-0.016	36.860	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.773	0.869	34.452	0.099	0.099	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.011	0.029	31.917	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.018	-0.015	35.109	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.121	0.040	34.934	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.828	-0.914	34.390	-0.155	-0.155	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.016	0.001	33.398	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.005	0.017	30.676	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.032	0.016	29.429	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.916	0.955	29.217	0.169	0.169	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.033	-0.004	22.493	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	47	TRP	0	0.058	-0.001	21.770	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.874	-0.929	24.578	-0.279	-0.279	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.829	0.913	23.657	0.249	0.249	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.016	-0.003	19.536	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.049	0.017	19.901	-0.064	-0.064	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.058	-0.026	20.513	-0.052	-0.052	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.857	-0.912	15.847	-0.835	-0.835	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.082	-0.040	15.706	-0.121	-0.121	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.783	-0.866	13.936	-1.109	-1.109	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.031	-0.028	15.898	0.080	0.080	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.022	0.027	17.672	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.004	0.005	17.164	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.039	0.023	21.175	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.096	-0.078	21.860	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.027	-0.017	23.902	0.036	0.036	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.050	0.033	27.461	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.075	0.053	29.091	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.118	0.057	29.791	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.744	-0.857	27.678	-0.131	-0.131	0.000	0.000	0.000	0.000
66	A	66	CYS	0	-0.184	-0.092	25.008	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.050	0.039	25.745	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.015	0.016	28.259	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.008	0.014	27.521	0.010	0.010	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.006	-0.005	27.708	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.049	0.009	28.838	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.011	0.018	30.462	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.016	-0.013	25.025	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.013	-0.018	28.767	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.010	-0.014	29.788	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.064	-0.041	31.114	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.031	-0.010	26.750	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.056	0.027	27.699	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.004	0.003	28.669	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.076	0.041	23.536	-0.053	-0.053	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.011	-0.013	23.857	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.012	-0.002	25.720	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.049	-0.026	24.662	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.786	0.881	18.799	0.617	0.617	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.012	0.010	20.283	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.000	0.020	20.472	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.028	0.011	21.248	-0.039	-0.039	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.000	-0.002	19.864	0.042	0.042	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.023	-0.007	23.600	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.001	0.043	25.552	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.065	0.030	27.722	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.010	-0.011	31.337	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.028	-0.001	27.144	0.007	0.007	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.035	0.025	28.925	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.016	-0.009	31.643	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.019	-0.021	34.078	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.069	0.032	32.353	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.775	0.895	33.232	0.175	0.175	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.043	-0.030	36.121	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.073	-0.061	33.416	0.004	0.004	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.003	-0.023	34.112	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.047	0.040	36.189	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.722	-0.830	39.891	-0.095	-0.095	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.016	-0.003	36.883	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.006	-0.035	32.745	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.022	0.015	39.435	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.003	-0.007	41.764	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.045	-0.022	40.154	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.001	0.008	42.146	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.005	0.009	37.565	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.003	0.013	39.943	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.033	0.010	42.687	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.007	0.005	46.372	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.052	-0.064	46.626	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.832	-0.929	47.934	-0.095	-0.095	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.080	-0.045	44.476	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.107	-0.042	43.460	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.837	0.915	38.981	0.135	0.135	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.031	-0.010	35.942	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.803	-0.916	40.033	-0.123	-0.123	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.002	-0.002	40.063	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.951	-0.987	40.152	-0.148	-0.148	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.785	-0.896	36.877	-0.187	-0.187	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.071	-0.030	35.759	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.829	-0.880	35.492	-0.154	-0.154	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.087	0.051	34.527	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.004	0.009	31.575	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.054	-0.036	31.080	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.859	-0.905	32.208	-0.189	-0.189	0.000	0.000	0.000	0.000
130	A	130	HIS	0	-0.100	-0.054	29.510	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.079	-0.013	26.622	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.005	0.002	25.087	0.020	0.020	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.008	-0.012	26.748	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.058	-0.014	23.616	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.854	0.898	27.123	0.154	0.154	0.000	0.000	0.000	0.000
136	A	136	TYR	0	-0.024	-0.039	25.594	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.066	-0.046	23.162	0.016	0.016	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.002	0.015	23.896	0.017	0.017	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.030	-0.019	17.647	-0.021	-0.021	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.023	0.020	19.116	0.009	0.009	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.832	-0.900	17.981	-0.628	-0.628	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.006	0.004	15.966	0.017	0.017	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.816	0.898	13.780	0.373	0.373	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.022	0.018	13.456	-0.140	-0.140	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.870	0.939	14.664	0.704	0.704	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.068	-0.060	12.289	0.035	0.035	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.860	-0.927	6.856	-3.283	-3.283	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.012	-0.027	9.261	-0.224	-0.224	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.026	-0.007	11.338	0.187	0.187	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.034	-0.017	12.506	0.200	0.200	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.012	-0.001	13.996	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.005	0.006	16.630	0.047	0.047	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.045	0.040	19.049	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.028	-0.003	18.772	0.026	0.026	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.048	0.023	23.386	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.003	0.009	24.487	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.018	0.001	25.918	0.013	0.013	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.066	-0.015	27.901	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	CYS	0	0.017	0.015	30.284	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.053	0.025	31.155	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.026	-0.008	29.951	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.014	-0.008	27.663	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.020	-0.041	23.201	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.049	-0.012	19.267	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	TRP	0	0.039	0.000	17.332	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.046	-0.010	14.607	0.057	0.057	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.020	0.014	10.926	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.081	-0.061	9.646	0.216	0.216	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.113	0.059	5.511	0.376	0.376	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.010	-0.003	7.745	0.655	0.655	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.038	-0.022	3.100	0.327	0.865	0.010	-0.198	-0.351	0.000
172	A	172	GLU	-1	-0.854	-0.881	2.039	-13.380	-12.249	5.705	-3.343	-3.494	-0.041
173	A	173	LYS	1	0.899	0.938	5.240	-0.471	-0.448	-0.001	0.000	-0.022	0.000
174	A	174	LEU	0	-0.001	0.005	7.736	0.233	0.233	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.009	0.003	10.727	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	176	TYR	0	-0.049	-0.052	14.350	0.025	0.025	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.020	-0.015	16.488	0.012	0.012	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.918	0.990	19.979	0.220	0.220	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.767	0.855	22.182	0.117	0.117	0.000	0.000	0.000	0.000
180	A	180	TRP	0	0.064	0.008	23.117	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	ASN	0	0.000	0.006	26.064	0.020	0.020	0.000	0.000	0.000	0.000
182	A	182	HIS	0	0.024	0.016	28.045	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.054	-0.021	29.001	0.007	0.007	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.903	0.957	32.434	0.011	0.011	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.759	-0.861	34.782	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.059	-0.033	37.162	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.028	0.006	37.025	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.030	0.051	32.248	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.009	-0.030	31.954	0.016	0.016	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.009	0.011	30.180	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.022	-0.002	25.234	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.022	-0.024	24.668	0.008	0.008	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.010	0.009	20.803	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.004	-0.003	23.279	0.023	0.023	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.682	-0.807	25.876	0.050	0.050	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.031	-0.017	28.882	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.084	-0.062	29.886	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	GLY	0	-0.006	0.007	28.677	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.808	0.884	25.878	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.038	-0.024	20.706	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.005	0.004	20.269	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	SER	0	0.024	0.013	20.069	0.019	0.019	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.009	0.009	16.357	0.034	0.034	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.068	0.015	14.860	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.013	-0.005	15.475	0.059	0.059	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.923	0.951	11.852	-0.586	-0.586	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.003	0.001	10.482	0.128	0.128	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.021	-0.005	5.412	-0.039	-0.039	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.004	-0.006	7.434	0.037	0.037	0.000	0.000	0.000	0.000
210	A	210	ILE	0	-0.053	-0.010	10.223	-0.097	-0.097	0.000	0.000	0.000	0.000
211	A	211	ILE	0	0.037	0.046	11.579	0.018	0.018	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.046	-0.050	15.087	0.008	0.008	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.041	-0.031	18.825	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	LEU	0	-0.034	-0.027	21.864	0.013	0.013	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.675	-0.799	24.812	-0.056	-0.056	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.841	0.906	27.759	0.084	0.084	0.000	0.000	0.000	0.000
217	A	217	PHE	0	-0.020	-0.006	26.927	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.052	0.045	31.255	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.004	-0.010	34.048	0.010	0.010	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.033	0.012	35.737	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.029	-0.003	36.757	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.037	0.005	38.308	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.094	0.047	37.882	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.981	0.984	39.679	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.922	0.967	42.661	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.963	0.977	35.011	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.029	-0.008	42.938	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.938	0.962	44.531	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.029	0.019	44.653	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.033	0.027	44.870	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.836	0.901	46.985	0.019	0.019	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.858	-0.938	49.895	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	THR	0	0.004	0.001	49.133	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.018	0.019	48.783	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.834	0.927	52.465	0.010	0.010	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.906	0.948	53.840	0.009	0.009	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.027	0.021	54.528	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.054	-0.018	54.977	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	SER	0	-0.027	-0.013	57.823	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	SER	0	0.002	0.020	60.575	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.852	-0.918	63.233	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	242	GLY	0	-0.007	-0.021	59.272	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	SER	0	0.012	-0.001	56.201	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.035	-0.013	50.817	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.002	0.004	49.299	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	ILE	0	-0.017	-0.028	44.699	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.011	0.018	43.514	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.076	-0.041	40.453	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.784	-0.855	35.048	-0.112	-0.112	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.032	-0.037	38.540	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.006	-0.005	33.914	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	GLY	0	0.019	0.009	34.590	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	LYS	1	0.775	0.845	35.522	0.052	0.052	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.021	0.030	38.259	0.006	0.006	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.058	0.028	37.891	0.006	0.006	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.809	-0.893	38.229	-0.038	-0.038	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.031	-0.003	40.286	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	PHE	0	0.026	0.017	43.306	0.004	0.004	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.010	-0.015	42.713	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.026	-0.018	41.589	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.011	0.004	46.119	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	HIS	1	0.809	0.920	48.283	0.045	0.045	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.851	-0.906	47.981	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.012	0.008	50.039	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.000	0.002	52.504	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.068	-0.038	53.713	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.834	-0.924	52.483	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.028	0.002	56.099	0.002	0.002	0.000	0.000	0.000	0.000
269	A	276	GLN	0	0.059	0.023	60.058	0.000	0.000	0.000	0.000	0.000	0.000
270	A	277	VAL	0	0.000	0.005	56.720	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	278	PRO	0	-0.030	-0.001	56.901	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	279	VAL	0	0.005	-0.008	50.314	0.001	0.001	0.000	0.000	0.000	0.000
273	A	280	LEU	0	-0.007	-0.008	52.574	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	281	ILE	0	-0.005	-0.006	46.649	0.000	0.000	0.000	0.000	0.000	0.000
275	A	282	LEU	0	-0.009	0.011	48.438	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	283	SER	0	0.012	-0.035	43.374	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	284	TYR	0	0.060	0.034	43.960	0.001	0.001	0.000	0.000	0.000	0.000
278	A	285	ALA	0	0.028	0.034	42.071	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	286	ARG	1	0.817	0.881	44.200	0.082	0.082	0.000	0.000	0.000	0.000
280	A	287	GLY	0	0.040	0.009	46.121	0.001	0.001	0.000	0.000	0.000	0.000
281	A	288	ARG	1	0.852	0.907	41.658	0.125	0.125	0.000	0.000	0.000	0.000
282	A	289	THR	0	0.013	0.011	39.815	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	290	LEU	0	-0.019	-0.012	41.675	0.001	0.001	0.000	0.000	0.000	0.000
284	A	291	THR	0	-0.051	-0.044	44.226	0.003	0.003	0.000	0.000	0.000	0.000
285	A	292	TYR	0	0.064	0.022	38.976	0.001	0.001	0.000	0.000	0.000	0.000
286	A	293	ALA	0	0.004	0.008	39.734	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	294	LYS	1	0.845	0.910	40.796	0.072	0.072	0.000	0.000	0.000	0.000
288	A	295	SER	0	-0.063	-0.020	40.608	0.001	0.001	0.000	0.000	0.000	0.000
289	A	296	MET	0	-0.036	-0.006	36.177	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	297	LEU	0	0.045	0.006	37.531	0.002	0.002	0.000	0.000	0.000	0.000
291	A	298	GLU	-1	-0.851	-0.897	35.117	-0.113	-0.113	0.000	0.000	0.000	0.000
292	A	299	TRP	0	0.012	-0.002	28.992	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	300	LEU	0	-0.056	-0.012	34.123	0.003	0.003	0.000	0.000	0.000	0.000
294	A	301	SER	0	-0.035	-0.012	36.453	0.005	0.005	0.000	0.000	0.000	0.000
295	A	302	PRO	0	0.113	0.027	36.752	0.000	0.000	0.000	0.000	0.000	0.000
296	A	303	SER	0	-0.071	-0.024	39.867	0.003	0.003	0.000	0.000	0.000	0.000
297	A	304	LEU	0	-0.026	0.019	40.779	0.003	0.003	0.000	0.000	0.000	0.000
298	A	305	LEU	0	0.060	0.018	39.961	0.001	0.001	0.000	0.000	0.000	0.000
299	A	306	LYS	1	1.053	1.028	43.743	0.021	0.021	0.000	0.000	0.000	0.000
300	A	307	THR	0	-0.150	-0.080	45.152	0.004	0.004	0.000	0.000	0.000	0.000
301	A	308	TRP	0	-0.009	-0.036	46.016	0.001	0.001	0.000	0.000	0.000	0.000
302	A	309	GLU	-1	-0.886	-0.922	45.921	-0.042	-0.042	0.000	0.000	0.000	0.000
303	A	310	ASN	0	-0.109	-0.068	49.469	0.003	0.003	0.000	0.000	0.000	0.000
304	A	311	ARG	1	0.756	0.878	49.992	0.030	0.030	0.000	0.000	0.000	0.000
305	A	312	ASN	0	0.039	0.036	54.189	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	313	ASN	0	0.051	0.032	51.870	0.000	0.000	0.000	0.000	0.000	0.000
307	A	314	THR	0	-0.084	-0.063	51.384	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	315	SER	0	0.042	0.002	47.096	0.000	0.000	0.000	0.000	0.000	0.000
309	A	316	PRO	0	0.037	-0.001	43.974	0.002	0.002	0.000	0.000	0.000	0.000
310	A	317	PHE	0	-0.014	-0.007	40.887	0.001	0.001	0.000	0.000	0.000	0.000
311	A	318	GLU	-1	-0.762	-0.838	46.838	-0.064	-0.064	0.000	0.000	0.000	0.000
312	A	319	ILE	0	-0.043	-0.019	50.058	0.003	0.003	0.000	0.000	0.000	0.000
313	A	320	GLY	0	0.061	0.030	53.421	0.001	0.001	0.000	0.000	0.000	0.000
314	A	321	SER	0	0.010	0.009	56.037	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	322	ARG	1	0.853	0.920	54.980	0.034	0.034	0.000	0.000	0.000	0.000
316	A	323	ILE	0	-0.022	-0.007	49.925	0.000	0.000	0.000	0.000	0.000	0.000
317	A	324	LYS	1	0.874	0.956	53.255	0.046	0.046	0.000	0.000	0.000	0.000
318	A	325	ILE	0	0.003	0.006	49.597	0.000	0.000	0.000	0.000	0.000	0.000
319	A	326	ILE	0	-0.043	-0.013	52.171	0.001	0.001	0.000	0.000	0.000	0.000
320	A	327	ALA	0	0.065	0.035	51.810	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	328	PRO	0	0.122	0.038	51.500	0.003	0.003	0.000	0.000	0.000	0.000
322	A	329	ASN	0	-0.018	0.005	54.239	0.004	0.004	0.000	0.000	0.000	0.000
323	A	330	GLU	-1	-0.867	-0.956	56.292	-0.057	-0.057	0.000	0.000	0.000	0.000
324	A	331	LEU	0	-0.006	-0.017	53.622	0.002	0.002	0.000	0.000	0.000	0.000
325	A	332	SER	0	-0.015	0.002	57.736	0.001	0.001	0.000	0.000	0.000	0.000
326	A	333	LYS	1	0.914	0.963	60.302	0.051	0.051	0.000	0.000	0.000	0.000
327	A	334	TYR	0	-0.002	0.009	58.113	0.002	0.002	0.000	0.000	0.000	0.000
328	A	335	PRO	0	0.031	0.008	60.527	0.000	0.000	0.000	0.000	0.000	0.000
329	A	336	GLY	0	0.059	0.034	62.190	0.000	0.000	0.000	0.000	0.000	0.000
330	A	337	SER	0	0.004	0.008	59.500	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	338	LYS	1	0.827	0.897	56.253	0.035	0.035	0.000	0.000	0.000	0.000
332	A	339	ILE	0	-0.004	0.018	50.458	0.001	0.001	0.000	0.000	0.000	0.000
333	A	340	CYS	0	-0.058	-0.024	51.228	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	341	PHE	0	0.024	0.024	44.844	0.001	0.001	0.000	0.000	0.000	0.000
335	A	342	VAL	0	-0.002	-0.004	46.503	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	343	SER	0	0.027	-0.016	42.073	0.000	0.000	0.000	0.000	0.000	0.000
337	A	344	GLU	-1	-0.837	-0.908	37.950	-0.077	-0.077	0.000	0.000	0.000	0.000
338	A	345	VAL	0	-0.010	-0.023	39.998	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	346	GLY	0	0.052	0.011	42.167	0.005	0.005	0.000	0.000	0.000	0.000
340	A	347	ALA	0	-0.002	0.013	44.305	0.005	0.005	0.000	0.000	0.000	0.000
341	A	348	LEU	0	-0.047	-0.014	45.331	0.004	0.004	0.000	0.000	0.000	0.000
342	A	349	ILE	0	-0.008	-0.012	44.237	0.005	0.005	0.000	0.000	0.000	0.000
343	A	350	ASN	0	0.031	0.023	47.455	0.005	0.005	0.000	0.000	0.000	0.000
344	A	351	GLU	-1	-0.807	-0.899	49.537	-0.055	-0.055	0.000	0.000	0.000	0.000
345	A	352	VAL	0	-0.036	-0.024	50.566	0.003	0.003	0.000	0.000	0.000	0.000
346	A	353	ILE	0	0.010	0.003	48.206	0.003	0.003	0.000	0.000	0.000	0.000
347	A	354	ILE	0	0.000	0.006	52.638	0.003	0.003	0.000	0.000	0.000	0.000
348	A	355	LYS	1	0.769	0.886	55.139	0.054	0.054	0.000	0.000	0.000	0.000
349	A	356	VAL	0	-0.051	-0.028	54.357	0.002	0.002	0.000	0.000	0.000	0.000
350	A	357	GLY	0	0.059	0.036	55.372	0.002	0.002	0.000	0.000	0.000	0.000
351	A	358	ASN	0	0.066	0.021	55.993	0.003	0.003	0.000	0.000	0.000	0.000
352	A	359	SER	0	-0.075	-0.024	59.272	0.002	0.002	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.841	-0.925	59.019	-0.018	-0.018	0.000	0.000	0.000	0.000
354	A	361	LYS	1	0.803	0.892	59.991	0.026	0.026	0.000	0.000	0.000	0.000
355	A	362	THR	0	-0.020	-0.018	54.505	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	363	THR	0	0.030	0.017	52.102	0.002	0.002	0.000	0.000	0.000	0.000
357	A	364	LEU	0	-0.003	-0.019	47.722	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	365	ILE	0	-0.023	-0.005	45.842	0.003	0.003	0.000	0.000	0.000	0.000
359	A	366	LEU	0	0.033	0.018	43.498	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	367	THR	0	-0.007	-0.021	39.102	0.004	0.004	0.000	0.000	0.000	0.000
361	A	368	LYS	1	0.750	0.846	35.560	0.076	0.076	0.000	0.000	0.000	0.000
362	A	369	PRO	0	0.018	0.000	35.723	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	370	SER	0	0.047	0.055	35.390	0.002	0.002	0.000	0.000	0.000	0.000
364	A	371	PHE	0	-0.032	-0.044	37.414	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	372	GLU	-1	-0.784	-0.873	32.976	-0.096	-0.096	0.000	0.000	0.000	0.000
366	A	373	CYS	0	-0.050	-0.010	36.454	-0.005	-0.005	0.000	0.000	0.000	0.000
367	A	374	ALA	0	0.014	-0.001	38.796	0.000	0.000	0.000	0.000	0.000	0.000
368	A	375	SER	0	0.081	0.034	42.093	0.006	0.006	0.000	0.000	0.000	0.000
369	A	376	SER	0	-0.045	-0.047	43.037	0.005	0.005	0.000	0.000	0.000	0.000
370	A	377	LEU	0	0.003	0.001	42.621	0.004	0.004	0.000	0.000	0.000	0.000
371	A	378	ASP	-1	-0.759	-0.870	39.482	-0.051	-0.051	0.000	0.000	0.000	0.000
372	A	379	LYS	1	0.918	0.964	42.890	0.054	0.054	0.000	0.000	0.000	0.000
373	A	380	ILE	0	-0.052	-0.034	46.237	0.003	0.003	0.000	0.000	0.000	0.000
374	A	381	LEU	0	-0.046	-0.020	41.264	0.003	0.003	0.000	0.000	0.000	0.000
375	A	382	GLU	-1	-0.891	-0.946	44.066	-0.027	-0.027	0.000	0.000	0.000	0.000
376	A	383	ILE	0	-0.028	-0.017	46.062	0.003	0.003	0.000	0.000	0.000	0.000
377	A	384	VAL	0	-0.034	-0.014	47.758	0.002	0.002	0.000	0.000	0.000	0.000
378	A	385	GLU	-1	-0.982	-0.988	42.323	-0.013	-0.013	0.000	0.000	0.000	0.000
379	A	386	GLN	0	-0.127	-0.043	46.920	0.002	0.002	0.000	0.000	0.000	0.000
380	A	387	ASP	-1	-0.953	-0.976	49.259	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	388	GLU	-1	-1.037	-1.015	49.141	0.007	0.007	0.000	0.000	0.000	0.000
382	A	397	ASP	-1	-0.934	-0.973	46.005	0.002	0.002	0.000	0.000	0.000	0.000
383	A	398	GLY	0	0.056	0.028	48.686	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	399	LYS	1	0.860	0.904	49.535	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	400	SER	0	-0.003	-0.005	51.449	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	401	PHE	0	0.053	0.047	51.950	0.001	0.001	0.000	0.000	0.000	0.000
387	A	402	LEU	0	-0.009	-0.013	53.876	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	403	CYS	0	-0.046	-0.009	53.789	0.000	0.000	0.000	0.000	0.000	0.000
389	A	404	ASP	-1	-0.844	-0.933	56.290	-0.017	-0.017	0.000	0.000	0.000	0.000
390	A	405	ASN	0	0.015	0.010	54.836	0.000	0.000	0.000	0.000	0.000	0.000
391	A	406	TYR	0	-0.015	0.002	56.718	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	407	ILE	0	-0.001	0.007	50.795	0.000	0.000	0.000	0.000	0.000	0.000
393	A	408	SER	0	-0.001	0.002	51.305	0.000	0.000	0.000	0.000	0.000	0.000
394	A	409	ILE	0	-0.058	-0.032	49.911	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	410	ASP	-1	-0.851	-0.900	48.502	-0.058	-0.058	0.000	0.000	0.000	0.000
396	A	411	THR	0	-0.032	-0.026	50.612	0.000	0.000	0.000	0.000	0.000	0.000
397	A	412	ILE	0	0.020	0.009	48.154	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	413	LYS	1	0.930	0.972	52.813	0.053	0.053	0.000	0.000	0.000	0.000
399	A	414	GLU	-1	-0.857	-0.921	52.000	-0.080	-0.080	0.000	0.000	0.000	0.000
400	A	415	GLU	-1	-0.903	-0.914	55.468	-0.058	-0.058	0.000	0.000	0.000	0.000
401	A	416	PRO	0	0.015	0.004	56.318	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	417	LEU	0	0.026	0.017	52.576	0.001	0.001	0.000	0.000	0.000	0.000
403	A	418	SER	0	0.031	0.021	56.485	0.001	0.001	0.000	0.000	0.000	0.000
404	A	419	LYN	0	-0.059	0.016	54.523	0.000	0.000	0.000	0.000	0.000	0.000
405	A	420	GLU	-1	-0.950	-1.016	55.058	-0.075	-0.075	0.000	0.000	0.000	0.000
406	A	421	GLU	-1	-0.923	-0.949	54.022	-0.083	-0.083	0.000	0.000	0.000	0.000
407	A	422	THR	0	-0.060	-0.022	52.467	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	626	ASN	0	0.008	0.001	52.422	0.001	0.001	0.000	0.000	0.000	0.000
409	A	627	PHE	0	-0.040	-0.025	47.892	0.005	0.005	0.000	0.000	0.000	0.000
410	A	628	ASP	-1	-0.771	-0.873	46.677	-0.090	-0.090	0.000	0.000	0.000	0.000
411	A	629	ASN	0	-0.096	-0.053	47.485	-0.005	-0.005	0.000	0.000	0.000	0.000
412	A	630	LEU	0	0.038	0.008	44.215	0.004	0.004	0.000	0.000	0.000	0.000
413	A	631	ASP	-1	-0.741	-0.849	48.061	-0.102	-0.102	0.000	0.000	0.000	0.000
414	A	632	TYR	0	-0.055	-0.033	47.478	0.000	0.000	0.000	0.000	0.000	0.000
415	A	633	LEU	0	-0.041	-0.022	44.502	0.001	0.001	0.000	0.000	0.000	0.000
416	A	634	LYS	1	0.904	0.953	46.283	0.108	0.108	0.000	0.000	0.000	0.000
417	A	635	ILE	0	0.023	0.015	47.159	0.005	0.005	0.000	0.000	0.000	0.000
418	A	636	ASP	-1	-0.926	-0.947	50.268	-0.092	-0.092	0.000	0.000	0.000	0.000
419	A	637	LYS	1	0.899	0.920	53.779	0.077	0.077	0.000	0.000	0.000	0.000
420	A	638	THR	0	-0.043	-0.015	55.496	0.002	0.002	0.000	0.000	0.000	0.000
421	A	639	LEU	0	0.050	0.054	50.708	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	640	SER	0	-0.028	-0.036	52.682	0.003	0.003	0.000	0.000	0.000	0.000
423	A	641	LYS	1	0.914	0.955	50.926	0.077	0.077	0.000	0.000	0.000	0.000
424	A	642	ARG	1	0.843	0.926	45.621	0.096	0.096	0.000	0.000	0.000	0.000
425	A	643	THR	0	-0.039	-0.045	51.252	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	644	ILE	0	-0.011	-0.010	48.054	0.002	0.002	0.000	0.000	0.000	0.000
427	A	645	SER	0	-0.040	-0.015	52.545	0.002	0.002	0.000	0.000	0.000	0.000
428	A	646	THR	0	-0.010	-0.016	51.864	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	647	VAL	0	-0.027	-0.009	54.150	0.003	0.003	0.000	0.000	0.000	0.000
430	A	648	ASN	0	-0.005	-0.023	55.043	0.000	0.000	0.000	0.000	0.000	0.000
431	A	649	VAL	0	-0.001	0.007	55.040	0.000	0.000	0.000	0.000	0.000	0.000
432	A	650	GLN	0	0.001	0.008	56.420	0.000	0.000	0.000	0.000	0.000	0.000
433	A	651	LEU	0	-0.045	-0.035	52.120	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	652	LYS	1	0.909	0.951	56.780	0.026	0.026	0.000	0.000	0.000	0.000
435	A	653	CYS	0	-0.071	-0.001	54.094	0.000	0.000	0.000	0.000	0.000	0.000
436	A	654	SER	0	0.050	0.007	54.985	0.002	0.002	0.000	0.000	0.000	0.000
437	A	655	VAL	0	-0.001	0.009	48.672	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	656	VAL	0	-0.043	-0.022	47.883	0.003	0.003	0.000	0.000	0.000	0.000
439	A	657	ILE	0	0.069	0.044	43.233	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	658	LEU	0	-0.054	-0.025	43.226	0.004	0.004	0.000	0.000	0.000	0.000
441	A	659	ASN	0	0.034	0.019	35.533	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	660	LEU	0	-0.029	-0.031	38.999	0.005	0.005	0.000	0.000	0.000	0.000
443	A	661	GLN	0	0.007	0.006	33.760	-0.012	-0.012	0.000	0.000	0.000	0.000
444	A	662	SER	0	-0.068	-0.046	33.402	0.010	0.010	0.000	0.000	0.000	0.000
445	A	663	LEU	0	0.000	-0.013	28.506	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	664	VAL	0	-0.015	-0.004	26.096	0.008	0.008	0.000	0.000	0.000	0.000
447	A	665	ASP	-1	-0.816	-0.876	29.574	0.037	0.037	0.000	0.000	0.000	0.000
448	A	666	GLN	0	0.052	0.004	29.263	0.013	0.013	0.000	0.000	0.000	0.000
449	A	667	ARG	1	0.829	0.898	28.733	-0.059	-0.059	0.000	0.000	0.000	0.000
450	A	668	SER	0	-0.010	-0.034	28.793	0.017	0.017	0.000	0.000	0.000	0.000
451	A	669	ALA	0	0.043	0.034	24.894	0.011	0.011	0.000	0.000	0.000	0.000
452	A	670	SER	0	-0.033	-0.021	23.940	0.018	0.018	0.000	0.000	0.000	0.000
453	A	671	ILE	0	-0.055	-0.037	24.591	0.027	0.027	0.000	0.000	0.000	0.000
454	A	672	ILE	0	0.025	0.011	22.931	0.016	0.016	0.000	0.000	0.000	0.000
455	A	673	TRP	0	0.064	0.040	18.767	0.025	0.025	0.000	0.000	0.000	0.000
456	A	674	PRO	0	-0.001	-0.004	18.946	0.025	0.025	0.000	0.000	0.000	0.000
457	A	675	SER	0	-0.050	-0.014	19.875	0.034	0.034	0.000	0.000	0.000	0.000
458	A	676	LEU	0	0.016	0.026	16.297	0.011	0.011	0.000	0.000	0.000	0.000
459	A	677	LYS	1	0.844	0.929	15.525	-0.301	-0.301	0.000	0.000	0.000	0.000
460	A	678	SER	0	0.016	-0.006	12.699	0.143	0.143	0.000	0.000	0.000	0.000
461	A	679	ARG	1	0.983	0.981	9.942	-1.462	-1.462	0.000	0.000	0.000	0.000
462	A	680	LYS	1	0.853	0.915	8.242	-0.785	-0.785	0.000	0.000	0.000	0.000
463	A	681	ILE	0	0.009	0.013	12.589	-0.036	-0.036	0.000	0.000	0.000	0.000
464	A	682	VAL	0	-0.017	-0.022	11.833	0.020	0.020	0.000	0.000	0.000	0.000
465	A	683	LEU	0	-0.019	-0.001	15.079	-0.032	-0.032	0.000	0.000	0.000	0.000
466	A	684	SER	0	0.010	-0.018	18.333	-0.018	-0.018	0.000	0.000	0.000	0.000
467	A	685	ALA	0	0.019	0.008	19.899	0.026	0.026	0.000	0.000	0.000	0.000
468	A	686	PRO	0	0.064	0.056	22.400	0.006	0.006	0.000	0.000	0.000	0.000
469	A	687	LYS	1	0.981	0.955	21.508	-0.054	-0.054	0.000	0.000	0.000	0.000
470	A	688	GLN	0	-0.018	-0.008	24.797	0.004	0.004	0.000	0.000	0.000	0.000
471	A	689	ILE	0	0.052	0.045	26.050	0.002	0.002	0.000	0.000	0.000	0.000
472	A	690	GLN	0	-0.079	-0.037	22.487	0.014	0.014	0.000	0.000	0.000	0.000
473	A	691	ASN	0	0.051	0.008	25.648	0.020	0.020	0.000	0.000	0.000	0.000
474	A	692	GLU	-1	-0.805	-0.900	26.381	0.061	0.061	0.000	0.000	0.000	0.000
475	A	693	GLU	-1	-0.846	-0.919	27.307	0.100	0.100	0.000	0.000	0.000	0.000
476	A	694	ILE	0	-0.070	-0.041	24.227	0.019	0.019	0.000	0.000	0.000	0.000
477	A	695	THR	0	0.005	0.005	21.875	0.018	0.018	0.000	0.000	0.000	0.000
478	A	696	ALA	0	0.035	0.042	23.291	0.028	0.028	0.000	0.000	0.000	0.000
479	A	697	LYS	1	0.914	0.951	24.776	-0.101	-0.101	0.000	0.000	0.000	0.000
480	A	698	LEU	0	-0.012	-0.002	20.442	0.019	0.019	0.000	0.000	0.000	0.000
481	A	699	ILE	0	0.054	0.020	20.276	0.030	0.030	0.000	0.000	0.000	0.000
482	A	700	LYS	1	0.913	0.972	21.662	-0.157	-0.157	0.000	0.000	0.000	0.000
483	A	701	LYS	1	0.778	0.908	22.245	-0.165	-0.165	0.000	0.000	0.000	0.000
484	A	702	ASN	0	-0.049	-0.052	17.584	0.006	0.006	0.000	0.000	0.000	0.000
485	A	703	ILE	0	-0.017	0.007	15.862	0.056	0.056	0.000	0.000	0.000	0.000
486	A	704	GLU	-1	-0.817	-0.883	12.468	0.588	0.588	0.000	0.000	0.000	0.000
487	A	705	VAL	0	-0.002	-0.014	15.172	-0.021	-0.021	0.000	0.000	0.000	0.000
488	A	706	VAL	0	-0.001	0.008	13.072	0.000	0.000	0.000	0.000	0.000	0.000
489	A	707	ASN	0	-0.052	-0.039	16.266	-0.059	-0.059	0.000	0.000	0.000	0.000
490	A	708	MET	0	0.038	0.024	15.141	0.026	0.026	0.000	0.000	0.000	0.000
491	A	709	PRO	0	-0.052	-0.001	17.606	0.015	0.015	0.000	0.000	0.000	0.000
492	A	710	LEU	0	0.043	0.008	20.082	-0.029	-0.029	0.000	0.000	0.000	0.000
493	A	711	ASN	0	-0.053	-0.024	20.828	-0.021	-0.021	0.000	0.000	0.000	0.000
494	A	712	LYS	1	0.969	0.990	17.941	0.065	0.065	0.000	0.000	0.000	0.000
495	A	713	ILE	0	0.001	0.003	12.654	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	714	VAL	0	-0.035	-0.021	11.865	0.101	0.101	0.000	0.000	0.000	0.000
497	A	715	GLU	-1	-0.830	-0.875	7.354	0.256	0.256	0.000	0.000	0.000	0.000
498	A	716	PHE	0	-0.037	-0.017	6.853	0.339	0.339	0.000	0.000	0.000	0.000
499	A	717	SER	0	0.027	0.008	2.949	-1.319	-0.357	0.080	-0.330	-0.712	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)