FMO DATABASE

FMODB ID: 1NGJZ

Calculation Name: 5ITG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5ITG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KWR5

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	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	484
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9139025.805724
FMO2-HF: Nuclear repulsion	8951090.182662
FMO2-HF: Total energy	-187935.623062
FMO2-MP2: Total energy	-188485.348222

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.
-22.834	-11.391	11.708	-7.995	-15.159	-0.028

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 : 0.011 / q_NPA : 0.021

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	THR	0	0.026	0.020	3.576	-3.494	-1.122	0.011	-1.259	-1.124	0.005
4	A	4	ARG	1	0.922	0.946	4.948	2.789	2.789	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.897	-0.964	6.356	-1.216	-1.216	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.007	-0.006	8.174	0.064	0.064	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.063	-0.019	2.862	-0.050	0.540	0.108	-0.103	-0.596	0.000
8	A	8	LYS	1	0.905	0.980	2.813	-2.360	-1.341	0.910	-0.797	-1.133	-0.010
9	A	9	SER	0	-0.048	-0.021	2.598	0.496	1.202	0.164	-0.209	-0.662	-0.001
10	A	10	LEU	0	-0.026	-0.015	2.492	-1.365	0.557	4.022	-2.095	-3.849	-0.004
11	A	11	PRO	0	0.044	0.017	2.729	-0.505	-2.206	4.120	-0.069	-2.350	0.012
12	A	12	ALA	0	0.007	0.004	5.501	-0.898	-0.897	-0.001	-0.018	0.018	0.000
13	A	13	ASN	0	-0.057	-0.024	7.831	0.086	0.086	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.034	-0.014	5.987	-0.328	-0.328	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.002	0.012	8.576	0.091	0.091	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.011	-0.003	8.012	-0.221	-0.221	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.025	0.004	9.620	0.087	0.087	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.041	-0.002	12.664	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.042	-0.069	14.664	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.890	-0.932	14.618	-0.442	-0.442	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.028	-0.032	11.967	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.888	-0.942	14.721	-0.554	-0.554	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.036	-0.007	17.247	0.045	0.045	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.095	-0.046	17.013	0.041	0.041	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.832	0.899	20.767	0.256	0.256	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.040	-0.023	22.796	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.045	0.034	24.462	0.024	0.024	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.062	-0.034	25.157	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.023	0.029	25.419	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	30	HIS	1	0.779	0.896	24.316	0.367	0.367	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.027	0.011	25.910	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.017	0.006	26.783	0.009	0.009	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.005	0.004	20.022	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.020	0.017	21.889	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.031	-0.011	19.246	-0.057	-0.057	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.052	0.037	20.812	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.007	0.003	20.477	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.820	0.908	14.317	0.911	0.911	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.072	0.049	18.198	-0.039	-0.039	0.000	0.000	0.000	0.000
40	A	40	HIS	1	0.854	0.932	19.909	0.316	0.316	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.740	-0.839	22.764	-0.324	-0.324	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.004	-0.002	18.639	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.018	0.005	18.081	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.008	-0.023	19.838	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.008	0.002	21.113	0.018	0.018	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.731	-0.845	14.260	-0.652	-0.652	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.043	-0.037	18.739	0.034	0.034	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.035	-0.011	20.854	0.033	0.033	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.014	0.000	18.394	0.020	0.020	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.944	-0.962	19.682	-0.217	-0.217	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.039	-0.010	21.337	0.039	0.039	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.039	-0.029	24.769	0.017	0.017	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.064	0.032	22.128	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.881	-0.918	23.096	-0.261	-0.261	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.009	-0.012	24.063	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.037	0.031	20.129	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.011	-0.013	20.566	0.029	0.029	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.020	0.015	20.838	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.006	-0.013	21.742	0.028	0.028	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.007	0.006	23.030	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.041	-0.016	25.792	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.051	0.002	26.492	0.011	0.011	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.033	0.010	28.068	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.086	0.021	28.385	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.045	-0.037	27.264	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.790	-0.903	26.237	-0.302	-0.302	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.987	0.992	21.011	0.389	0.389	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.048	-0.018	22.527	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.912	0.935	22.958	0.247	0.247	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.899	0.959	15.538	0.663	0.663	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.869	0.940	18.449	0.486	0.486	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.024	-0.024	18.344	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.923	-0.967	18.069	-0.517	-0.517	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.813	-0.900	14.305	-0.830	-0.830	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.007	-0.017	13.827	-0.152	-0.152	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.857	0.918	13.982	0.498	0.498	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.008	0.013	12.631	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.029	-0.019	8.872	-0.492	-0.492	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.782	-0.880	10.255	-1.433	-1.433	0.000	0.000	0.000	0.000
80	A	80	CYS	0	-0.113	-0.049	12.542	0.103	0.103	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.017	0.021	7.854	0.089	0.089	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.044	-0.045	10.276	-0.090	-0.090	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.069	-0.049	8.208	0.168	0.168	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.008	-0.014	10.325	0.101	0.101	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.015	-0.014	12.453	0.056	0.056	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.836	-0.912	14.277	-0.350	-0.350	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.011	-0.033	17.750	0.021	0.021	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.029	0.019	19.893	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.015	0.009	23.088	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.035	-0.008	24.122	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.003	-0.002	22.578	0.023	0.023	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.873	0.938	19.470	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.038	0.028	15.866	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.038	-0.003	14.443	0.052	0.052	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.030	0.010	9.430	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.915	0.964	10.432	0.627	0.627	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.004	-0.003	5.896	-0.160	-0.160	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.023	0.007	9.360	0.179	0.179	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.033	-0.016	11.591	-0.184	-0.184	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.008	0.018	13.563	0.041	0.041	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.070	-0.019	16.381	0.061	0.061	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.876	0.917	13.364	0.779	0.779	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.801	-0.904	17.884	-0.512	-0.512	0.000	0.000	0.000	0.000
104	A	104	TYR	0	-0.008	0.002	18.995	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.010	0.004	20.812	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.038	-0.007	24.243	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.048	0.013	26.435	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.031	-0.032	29.526	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.054	-0.018	28.115	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.833	-0.930	29.991	-0.221	-0.221	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.032	-0.012	31.269	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.932	-0.963	33.530	-0.179	-0.179	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.020	0.017	28.585	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.036	-0.016	28.669	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	-0.003	30.489	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.899	0.959	30.017	0.241	0.241	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.019	-0.022	25.281	0.015	0.015	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.007	-0.006	30.040	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.014	0.001	32.606	0.010	0.010	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.869	-0.918	31.015	-0.211	-0.211	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.013	-0.001	33.015	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.005	0.019	29.328	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.064	-0.007	27.139	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.905	0.957	29.139	0.222	0.222	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.030	-0.010	29.579	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.020	0.017	29.881	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.000	-0.026	26.765	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.029	-0.022	28.939	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.033	-0.002	26.733	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.052	-0.032	28.630	-0.023	-0.023	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.050	-0.028	30.698	0.013	0.013	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.852	-0.938	32.872	-0.153	-0.153	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.036	0.018	36.441	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.039	-0.011	34.979	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.031	-0.048	33.433	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.076	-0.028	38.596	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.005	-0.002	41.349	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	ASN	0	0.005	-0.011	43.908	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.892	-0.954	43.987	-0.124	-0.124	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.042	-0.006	46.928	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.065	-0.036	50.261	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.041	0.038	47.953	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.021	-0.021	48.145	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.030	0.013	41.580	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.813	-0.902	45.368	-0.112	-0.112	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.004	-0.002	45.996	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.838	-0.905	48.272	-0.101	-0.101	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.026	-0.003	41.039	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.040	0.004	43.322	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.020	0.009	39.682	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.010	0.011	41.802	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.822	0.893	43.374	0.110	0.110	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.026	-0.010	42.972	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.707	-0.829	39.694	-0.172	-0.172	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.018	-0.013	43.011	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.875	0.961	46.395	0.114	0.114	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.096	-0.065	43.932	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.031	0.025	42.838	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.866	-0.921	41.582	-0.140	-0.140	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.922	0.947	37.424	0.163	0.163	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.019	0.030	37.129	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.073	-0.050	35.790	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.045	-0.055	35.192	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.035	0.006	33.041	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.014	-0.009	35.126	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.047	0.023	38.686	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.058	-0.043	33.919	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.015	0.003	34.587	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.018	0.011	36.779	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.703	-0.793	39.211	-0.136	-0.136	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.039	-0.024	36.033	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.022	-0.015	37.991	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.807	0.872	40.190	0.135	0.135	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.804	0.894	38.685	0.164	0.164	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.786	0.884	33.907	0.188	0.188	0.000	0.000	0.000	0.000
176	A	176	TRP	0	0.017	0.016	40.669	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.854	-0.931	44.182	-0.111	-0.111	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.100	-0.043	41.960	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.022	-0.005	43.964	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	GLY	0	-0.054	-0.022	40.484	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.843	0.891	37.922	0.148	0.148	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.018	0.023	38.943	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.005	-0.001	34.358	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.019	-0.008	34.275	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.031	-0.007	34.035	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	MET	0	0.019	-0.005	28.391	0.010	0.010	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.008	-0.012	31.448	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	188	CYS	0	-0.050	-0.041	28.000	0.010	0.010	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.744	-0.834	29.843	-0.262	-0.262	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.019	-0.017	31.691	0.012	0.012	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.006	-0.001	33.407	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.959	0.985	37.105	0.114	0.114	0.000	0.000	0.000	0.000
193	A	193	HIS	0	-0.043	-0.034	40.070	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ASN	0	0.022	-0.002	33.810	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.079	0.056	37.877	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	196	ASN	0	0.016	-0.008	38.793	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.032	0.001	39.313	0.004	0.004	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.028	0.002	37.134	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.857	0.938	39.123	0.119	0.119	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.882	0.938	42.138	0.121	0.121	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.004	0.000	40.222	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.008	-0.016	35.500	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.021	0.018	41.540	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.010	0.002	44.917	0.006	0.006	0.000	0.000	0.000	0.000
205	A	205	TYR	0	-0.003	-0.010	42.840	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.030	0.008	44.301	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.933	0.968	45.869	0.099	0.099	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.049	-0.019	48.149	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.881	0.959	45.517	0.121	0.121	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.838	-0.945	48.377	-0.098	-0.098	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.020	-0.009	49.908	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.927	-0.959	51.480	-0.087	-0.087	0.000	0.000	0.000	0.000
213	A	213	LEU	0	0.009	0.017	44.404	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.043	-0.030	46.843	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.816	0.898	47.674	0.088	0.088	0.000	0.000	0.000	0.000
216	A	216	TRP	0	0.052	0.034	41.856	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.003	-0.011	42.066	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.937	-0.979	44.137	-0.111	-0.111	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.864	-0.903	46.295	-0.092	-0.092	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.087	-0.041	43.566	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.008	0.002	39.896	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.009	-0.021	38.324	0.003	0.003	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.007	-0.017	38.173	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	PRO	0	0.001	0.026	35.546	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.041	-0.039	36.879	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	226	GLY	0	0.024	0.006	34.190	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	MET	0	-0.056	0.001	34.099	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	VAL	0	-0.032	-0.019	29.303	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.787	-0.887	29.437	-0.178	-0.178	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.725	0.856	20.351	0.315	0.315	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.005	-0.007	25.004	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.014	-0.021	20.258	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.010	0.009	21.418	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.014	-0.013	21.319	-0.044	-0.044	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.021	0.022	15.471	0.023	0.023	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.011	-0.001	18.690	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.063	0.015	15.585	-0.055	-0.055	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.838	-0.912	14.668	-0.380	-0.380	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.010	0.005	15.502	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.055	0.021	12.134	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.871	0.925	10.602	0.196	0.196	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.915	0.961	10.689	0.206	0.206	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.026	0.014	11.564	0.050	0.050	0.000	0.000	0.000	0.000
244	A	244	ASN	0	0.032	0.005	6.633	0.107	0.107	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.054	-0.016	6.655	-0.188	-0.188	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.056	-0.022	8.768	0.253	0.253	0.000	0.000	0.000	0.000
247	A	247	SER	0	-0.039	-0.020	7.410	-0.034	-0.034	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.001	-0.007	4.670	0.647	0.817	-0.001	-0.033	-0.137	0.000
249	A	249	LEU	0	-0.037	-0.018	2.346	-9.740	-5.709	2.190	-2.544	-3.677	-0.028
250	A	250	ASP	-1	-0.956	-0.991	2.702	-2.822	-0.649	0.185	-0.834	-1.524	-0.002
251	A	251	ASP	-1	-0.741	-0.847	4.201	-1.672	-1.512	0.000	-0.034	-0.125	0.000
252	A	252	ASP	-1	-0.853	-0.916	7.736	-1.058	-1.058	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.140	-0.067	10.657	0.353	0.353	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.035	0.061	10.425	0.123	0.123	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.077	-0.054	12.312	0.201	0.201	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.007	-0.003	14.612	-0.043	-0.043	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.004	-0.001	17.098	0.025	0.025	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.736	-0.821	19.979	-0.203	-0.203	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.822	-0.929	21.663	-0.187	-0.187	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.034	-0.015	22.608	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	HIS	0	0.027	0.022	23.378	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	262	GLN	0	0.037	0.001	26.441	0.015	0.015	0.000	0.000	0.000	0.000
263	A	263	TRP	0	0.027	-0.002	26.324	-0.021	-0.021	0.000	0.000	0.000	0.000
264	A	264	VAL	0	-0.002	0.023	30.378	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.013	-0.012	31.215	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.722	-0.844	34.721	-0.123	-0.123	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.826	-0.900	36.772	-0.149	-0.149	0.000	0.000	0.000	0.000
268	A	268	GLN	0	-0.030	-0.014	37.826	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.003	-0.001	32.431	-0.010	-0.010	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.001	0.013	37.506	0.007	0.007	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.817	-0.892	36.303	-0.145	-0.145	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.006	0.005	34.720	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.737	0.819	31.531	0.149	0.149	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.018	0.020	26.865	0.008	0.008	0.000	0.000	0.000	0.000
275	A	275	PRO	0	-0.004	0.016	27.337	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.045	-0.012	26.475	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.759	-0.871	28.496	-0.159	-0.159	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.813	0.913	27.407	0.156	0.156	0.000	0.000	0.000	0.000
279	A	279	ALA	0	-0.011	0.002	24.385	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	GLY	0	-0.032	-0.015	25.920	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.057	-0.016	27.546	0.002	0.002	0.000	0.000	0.000	0.000
282	A	282	GLN	0	0.003	-0.001	30.018	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	MET	0	0.011	0.015	31.550	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.065	-0.032	35.806	0.009	0.009	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.015	0.005	39.326	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.833	-0.895	42.416	-0.105	-0.105	0.000	0.000	0.000	0.000
287	A	287	VAL	0	-0.004	-0.007	37.408	0.002	0.002	0.000	0.000	0.000	0.000
288	A	288	THR	0	-0.026	-0.041	40.384	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.804	-0.886	43.067	-0.088	-0.088	0.000	0.000	0.000	0.000
290	A	290	TRP	0	0.034	-0.004	36.585	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.795	-0.897	38.589	-0.138	-0.138	0.000	0.000	0.000	0.000
292	A	292	TYR	0	0.008	-0.008	39.967	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.019	0.011	39.018	0.004	0.004	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.876	0.942	32.531	0.180	0.180	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.003	-0.003	38.223	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ARG	1	0.866	0.884	40.724	0.079	0.079	0.000	0.000	0.000	0.000
297	A	297	MET	0	-0.079	-0.018	39.874	0.006	0.006	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.027	0.019	33.181	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	ASN	0	-0.018	-0.014	35.875	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.010	0.016	38.794	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.023	-0.004	40.123	0.005	0.005	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.032	0.004	32.919	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.021	0.005	38.405	0.002	0.002	0.000	0.000	0.000	0.000
304	A	304	MET	0	-0.061	-0.006	41.380	0.006	0.006	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.023	0.000	36.696	0.005	0.005	0.000	0.000	0.000	0.000
306	A	306	CYS	0	-0.019	-0.029	37.656	0.002	0.002	0.000	0.000	0.000	0.000
307	A	307	PHE	0	-0.004	0.013	40.243	0.002	0.002	0.000	0.000	0.000	0.000
308	A	308	PRO	0	0.015	0.006	43.548	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.053	0.016	40.777	0.004	0.004	0.000	0.000	0.000	0.000
310	A	310	ILE	0	-0.012	-0.001	40.390	0.002	0.002	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.026	-0.003	42.138	0.003	0.003	0.000	0.000	0.000	0.000
312	A	312	VAL	0	-0.004	0.007	42.784	0.004	0.004	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.003	-0.009	41.981	0.004	0.004	0.000	0.000	0.000	0.000
314	A	314	TYR	0	-0.083	-0.076	37.397	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.885	-0.923	32.609	-0.102	-0.102	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.033	-0.014	31.270	-0.022	-0.022	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.020	-0.022	32.203	0.009	0.009	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.769	-0.862	29.346	-0.102	-0.102	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.838	-0.912	32.146	-0.076	-0.076	0.000	0.000	0.000	0.000
320	A	320	ALA	0	-0.001	-0.007	34.604	0.008	0.008	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.101	-0.044	33.401	0.006	0.006	0.000	0.000	0.000	0.000
322	A	322	GLU	-1	-0.865	-0.921	31.977	-0.057	-0.057	0.000	0.000	0.000	0.000
323	A	323	ASP	-1	-0.771	-0.837	36.652	-0.037	-0.037	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.022	-0.035	40.225	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.824	-0.890	42.475	-0.033	-0.033	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.015	-0.002	41.015	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.003	0.014	38.202	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.013	-0.013	41.407	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	ASN	0	-0.007	-0.013	44.708	0.001	0.001	0.000	0.000	0.000	0.000
330	A	330	LEU	0	0.023	0.039	38.991	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.951	0.970	39.464	0.049	0.049	0.000	0.000	0.000	0.000
332	A	332	ASN	0	-0.038	-0.021	43.773	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	TYR	0	0.055	0.038	44.424	0.002	0.002	0.000	0.000	0.000	0.000
334	A	334	LEU	0	0.009	0.005	40.528	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ASN	0	0.003	-0.008	44.572	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	336	LYS	1	0.918	0.958	46.972	0.042	0.042	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.734	-0.829	49.201	-0.052	-0.052	0.000	0.000	0.000	0.000
338	A	338	VAL	0	-0.006	-0.002	44.490	0.000	0.000	0.000	0.000	0.000	0.000
339	A	339	ILE	0	0.005	0.003	43.236	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	PRO	0	-0.067	-0.029	46.991	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.038	-0.007	49.802	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	LEU	0	0.009	0.029	43.151	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	LYS	1	0.847	0.913	47.051	0.082	0.082	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.029	0.004	44.141	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.002	0.007	40.403	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.021	0.007	41.202	0.003	0.003	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.028	-0.019	39.011	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	348	MET	0	-0.054	-0.002	37.657	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	349	THR	0	0.031	0.016	39.124	0.004	0.004	0.000	0.000	0.000	0.000
350	A	350	LEU	0	0.081	0.029	39.806	-0.005	-0.005	0.000	0.000	0.000	0.000
351	A	351	GLU	-1	-0.907	-0.963	40.847	-0.063	-0.063	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.035	0.025	37.839	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	TYR	0	0.017	0.001	34.625	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.829	0.887	36.496	0.055	0.055	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.852	-0.906	36.133	-0.064	-0.064	0.000	0.000	0.000	0.000
356	A	356	SER	0	-0.056	-0.035	32.065	-0.005	-0.005	0.000	0.000	0.000	0.000
357	A	357	VAL	0	-0.007	0.001	32.613	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.026	-0.015	34.082	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	SER	0	0.013	0.001	30.385	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.776	0.851	28.702	0.174	0.174	0.000	0.000	0.000	0.000
361	A	361	PHE	0	-0.030	-0.012	29.631	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	362	SER	0	-0.030	-0.024	30.703	0.004	0.004	0.000	0.000	0.000	0.000
363	A	363	ASN	0	-0.033	-0.028	23.743	0.005	0.005	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.873	0.899	25.640	0.070	0.070	0.000	0.000	0.000	0.000
365	A	365	ALA	0	-0.064	-0.016	21.165	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	366	MET	0	-0.063	-0.032	20.725	-0.030	-0.030	0.000	0.000	0.000	0.000
367	A	367	SER	0	-0.052	-0.038	25.360	0.004	0.004	0.000	0.000	0.000	0.000
368	A	368	ASP	-1	-0.764	-0.834	27.925	-0.183	-0.183	0.000	0.000	0.000	0.000
369	A	369	GLN	0	0.016	-0.013	29.242	0.005	0.005	0.000	0.000	0.000	0.000
370	A	370	THR	0	-0.033	-0.039	33.236	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	LEU	0	0.047	0.010	36.657	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	ARG	1	0.826	0.884	31.905	0.176	0.176	0.000	0.000	0.000	0.000
373	A	373	ILE	0	-0.020	0.014	33.572	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	ALA	0	-0.005	-0.002	37.021	0.002	0.002	0.000	0.000	0.000	0.000
375	A	375	SER	0	-0.080	-0.047	37.807	0.003	0.003	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.816	-0.913	40.523	-0.115	-0.115	0.000	0.000	0.000	0.000
377	A	377	GLY	0	0.029	0.022	43.088	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	CYS	0	-0.018	-0.002	44.363	0.004	0.004	0.000	0.000	0.000	0.000
379	A	379	SER	0	0.019	-0.009	44.067	0.004	0.004	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.775	0.880	37.769	0.127	0.127	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.009	0.014	43.754	0.001	0.001	0.000	0.000	0.000	0.000
382	A	382	GLN	0	-0.029	-0.014	46.881	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	VAL	0	-0.035	-0.009	43.048	0.002	0.002	0.000	0.000	0.000	0.000
384	A	384	PHE	0	-0.035	-0.039	39.448	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	TRP	0	-0.036	-0.029	44.461	0.004	0.004	0.000	0.000	0.000	0.000
386	A	386	THR	0	0.001	-0.009	47.699	0.005	0.005	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.893	-0.946	48.731	-0.068	-0.068	0.000	0.000	0.000	0.000
388	A	388	THR	0	-0.011	-0.015	47.533	0.002	0.002	0.000	0.000	0.000	0.000
389	A	389	VAL	0	-0.004	0.013	50.553	0.004	0.004	0.000	0.000	0.000	0.000
390	A	390	ARG	1	0.791	0.868	53.383	0.064	0.064	0.000	0.000	0.000	0.000
391	A	391	ARG	1	0.886	0.946	52.690	0.062	0.062	0.000	0.000	0.000	0.000
392	A	392	ALA	0	-0.027	-0.003	54.390	0.003	0.003	0.000	0.000	0.000	0.000
393	A	393	ILE	0	0.025	0.011	56.204	0.003	0.003	0.000	0.000	0.000	0.000
394	A	394	GLU	-1	-0.854	-0.934	57.458	-0.056	-0.056	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.924	-0.960	56.878	-0.050	-0.050	0.000	0.000	0.000	0.000
396	A	396	LYS	1	0.891	0.950	60.054	0.041	0.041	0.000	0.000	0.000	0.000
397	A	397	ARG	1	0.839	0.925	52.646	0.052	0.052	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.773	-0.869	56.024	-0.041	-0.041	0.000	0.000	0.000	0.000
399	A	399	LEU	0	0.078	0.042	55.883	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	400	SER	0	-0.111	-0.077	55.595	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	ARG	1	0.779	0.837	49.764	0.047	0.047	0.000	0.000	0.000	0.000
402	A	402	ILE	0	0.029	0.021	50.930	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	403	ALA	0	0.015	0.001	52.189	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	404	PHE	0	0.033	0.010	47.268	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.040	0.023	48.443	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	406	ILE	0	-0.001	0.000	49.117	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	407	ALA	0	-0.013	-0.009	51.589	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	SER	0	0.003	-0.014	47.581	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	TYR	0	-0.037	-0.031	46.465	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	LEU	0	-0.027	-0.019	48.528	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.749	-0.837	51.159	-0.047	-0.047	0.000	0.000	0.000	0.000
412	A	412	MET	0	-0.043	0.006	44.532	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	LEU	0	0.029	0.016	47.315	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	414	ARG	1	0.740	0.847	49.080	0.047	0.047	0.000	0.000	0.000	0.000
415	A	415	GLY	0	0.003	0.013	47.068	0.002	0.002	0.000	0.000	0.000	0.000
416	A	416	ARG	1	0.931	0.962	47.369	0.045	0.045	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.742	-0.847	43.254	-0.054	-0.054	0.000	0.000	0.000	0.000
418	A	418	GLU	-1	-0.883	-0.956	46.426	-0.041	-0.041	0.000	0.000	0.000	0.000
419	A	419	LYS	1	0.758	0.898	40.769	0.058	0.058	0.000	0.000	0.000	0.000
420	A	420	GLY	0	-0.051	-0.015	46.319	0.003	0.003	0.000	0.000	0.000	0.000
421	A	421	GLY	0	-0.045	-0.007	44.041	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	THR	0	-0.005	-0.013	44.965	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	TYR	0	-0.107	-0.081	42.258	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	424	GLU	-1	-0.827	-0.905	42.944	-0.066	-0.066	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.008	0.006	42.399	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	426	SER	0	0.006	-0.003	41.131	0.003	0.003	0.000	0.000	0.000	0.000
427	A	427	GLU	-1	-0.701	-0.831	43.094	-0.092	-0.092	0.000	0.000	0.000	0.000
428	A	428	PRO	0	-0.027	-0.016	42.688	0.004	0.004	0.000	0.000	0.000	0.000
429	A	429	THR	0	0.011	0.012	45.689	0.004	0.004	0.000	0.000	0.000	0.000
430	A	430	TYR	0	-0.049	-0.040	48.758	0.005	0.005	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.064	0.034	50.424	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.929	-0.982	53.139	-0.064	-0.064	0.000	0.000	0.000	0.000
433	A	433	ALA	0	-0.059	-0.030	55.534	0.002	0.002	0.000	0.000	0.000	0.000
434	A	434	GLU	-1	-0.832	-0.922	53.433	-0.065	-0.065	0.000	0.000	0.000	0.000
435	A	435	TRP	0	0.059	0.014	47.090	0.004	0.004	0.000	0.000	0.000	0.000
436	A	436	LYS	1	0.922	0.974	53.716	0.049	0.049	0.000	0.000	0.000	0.000
437	A	437	LEU	0	-0.063	-0.037	56.917	0.003	0.003	0.000	0.000	0.000	0.000
438	A	438	ALA	0	0.002	-0.003	52.263	0.002	0.002	0.000	0.000	0.000	0.000
439	A	439	LYS	1	0.832	0.914	49.278	0.065	0.065	0.000	0.000	0.000	0.000
440	A	440	ALA	0	-0.023	0.020	55.259	0.003	0.003	0.000	0.000	0.000	0.000
441	A	441	ASP	-1	-0.814	-0.911	57.958	-0.042	-0.042	0.000	0.000	0.000	0.000
442	A	442	ASP	-1	-0.835	-0.845	60.040	-0.043	-0.043	0.000	0.000	0.000	0.000
443	A	443	PHE	0	0.042	-0.017	58.330	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	444	GLU	-1	-0.858	-0.960	60.043	-0.039	-0.039	0.000	0.000	0.000	0.000
445	A	445	SER	0	-0.048	-0.057	60.395	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	446	SER	0	0.003	-0.010	55.121	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	LEU	0	0.042	0.028	56.092	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	448	LYS	1	0.888	0.946	58.001	0.047	0.047	0.000	0.000	0.000	0.000
449	A	449	LEU	0	-0.040	0.009	52.417	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	450	PRO	0	0.095	0.025	52.605	0.001	0.001	0.000	0.000	0.000	0.000
451	A	451	ALA	0	-0.001	0.011	50.182	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	PHE	0	-0.037	-0.030	51.216	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	453	ASP	-1	-0.811	-0.891	54.187	-0.063	-0.063	0.000	0.000	0.000	0.000
454	A	454	GLY	0	-0.051	-0.010	53.262	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	TRP	0	0.019	-0.011	51.124	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	456	ARG	1	0.805	0.889	56.747	0.061	0.061	0.000	0.000	0.000	0.000
457	A	457	ASP	-1	-0.842	-0.882	59.102	-0.056	-0.056	0.000	0.000	0.000	0.000
458	A	458	LEU	0	-0.062	-0.017	58.335	0.002	0.002	0.000	0.000	0.000	0.000
459	A	459	ASP	-1	-0.846	-0.904	62.132	-0.041	-0.041	0.000	0.000	0.000	0.000
460	A	460	THR	0	-0.052	-0.046	59.578	0.000	0.000	0.000	0.000	0.000	0.000
461	A	461	SER	0	-0.014	-0.023	61.937	0.000	0.000	0.000	0.000	0.000	0.000
462	A	462	GLU	-1	-0.955	-0.984	62.719	-0.038	-0.038	0.000	0.000	0.000	0.000
463	A	463	LEU	0	0.004	-0.003	55.818	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.801	-0.900	59.266	-0.050	-0.050	0.000	0.000	0.000	0.000
465	A	465	GLN	0	-0.040	-0.021	60.663	0.001	0.001	0.000	0.000	0.000	0.000
466	A	466	LYS	1	0.929	0.976	57.892	0.039	0.039	0.000	0.000	0.000	0.000
467	A	467	VAL	0	0.022	0.008	55.498	0.000	0.000	0.000	0.000	0.000	0.000
468	A	468	ILE	0	-0.020	0.000	57.532	0.000	0.000	0.000	0.000	0.000	0.000
469	A	469	VAL	0	-0.045	-0.027	59.915	0.001	0.001	0.000	0.000	0.000	0.000
470	A	470	LEU	0	-0.012	-0.007	54.551	0.001	0.001	0.000	0.000	0.000	0.000
471	A	471	ARG	1	0.851	0.937	54.841	0.049	0.049	0.000	0.000	0.000	0.000
472	A	472	LYS	1	0.824	0.934	56.359	0.037	0.037	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.013	0.002	55.805	0.001	0.001	0.000	0.000	0.000	0.000
474	A	474	ILE	0	-0.023	-0.002	51.503	0.001	0.001	0.000	0.000	0.000	0.000
475	A	475	ARG	1	0.712	0.819	53.672	0.043	0.043	0.000	0.000	0.000	0.000
476	A	476	GLU	-1	-0.936	-0.952	55.618	-0.025	-0.025	0.000	0.000	0.000	0.000
477	A	477	LYS	1	0.801	0.876	55.842	0.027	0.027	0.000	0.000	0.000	0.000
478	A	478	GLY	0	0.063	0.061	51.780	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	VAL	0	0.002	-0.035	46.907	0.001	0.001	0.000	0.000	0.000	0.000
480	A	480	LYS	1	0.811	0.861	43.894	0.039	0.039	0.000	0.000	0.000	0.000
481	A	481	ALA	0	-0.032	-0.001	49.753	0.001	0.001	0.000	0.000	0.000	0.000
482	A	482	ALA	0	-0.028	-0.015	52.602	0.001	0.001	0.000	0.000	0.000	0.000
483	A	483	ILE	0	-0.055	-0.008	47.441	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	484	PRO	0	-0.052	-0.016	51.393	0.003	0.003	0.000	0.000	0.000	0.000

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