FMO DATABASE

FMODB ID: 98JM2

Calculation Name: 3TPE-A-Xray372

Preferred Name:

Target Type:

Ligand Name: phosphoserine

ligand 3-letter code: SEP

PDB ID: 3TPE

Chain ID: A

ChEMBL ID:

UniProt ID: P23874

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	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	429
LigandCharge	SEP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7988011.467951
FMO2-HF: Nuclear repulsion	7819629.250689
FMO2-HF: Total energy	-168382.217262
FMO2-MP2: Total energy	-168876.782333

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-6.896	-0.687	4.128	-3.899	-6.439	-0.025

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.009

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	4	LEU	0	0.030	0.044	3.447	-0.496	2.061	-0.041	-1.267	-1.250	-0.002
4	A	5	VAL	0	-0.005	-0.025	6.590	-0.210	-0.210	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.008	-0.013	9.153	0.209	0.209	0.000	0.000	0.000	0.000
6	A	7	TRP	0	0.034	0.009	12.395	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	8	MET	0	0.017	0.043	15.693	0.031	0.031	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.039	-0.038	19.324	0.013	0.013	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.022	0.006	19.207	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.006	-0.003	19.990	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.915	0.969	12.887	0.489	0.489	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.010	-0.014	15.599	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.013	-0.011	13.565	0.008	0.008	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.936	-0.926	8.074	-1.564	-1.564	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.026	0.029	7.042	0.038	0.038	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.001	-0.006	2.789	-1.010	-0.515	0.096	-0.189	-0.402	0.000
17	A	18	LYS	1	0.884	0.946	2.903	-1.307	-0.012	0.103	-0.469	-0.930	0.001
18	A	19	LEU	0	0.004	-0.015	2.364	-1.872	-1.451	3.289	-1.456	-2.253	-0.017
19	A	20	ALA	0	0.033	0.016	4.490	0.430	0.536	-0.001	-0.004	-0.100	0.000
20	A	21	ASN	0	-0.035	-0.013	5.933	0.135	0.135	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.022	0.002	7.024	0.061	0.061	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.026	0.018	8.201	0.011	0.011	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.030	-0.016	6.844	-0.133	-0.133	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.035	-0.014	6.923	0.089	0.089	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.045	0.006	8.458	-0.177	-0.177	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.965	0.999	10.796	0.851	0.851	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.013	-0.001	12.576	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.026	-0.027	15.030	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.021	-0.026	15.486	0.053	0.053	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.799	-0.916	17.027	-0.374	-0.374	0.000	0.000	0.000	0.000
31	A	32	TRP	0	-0.030	0.000	18.759	0.036	0.036	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.046	-0.024	18.811	0.033	0.033	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.024	0.002	21.948	0.021	0.021	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.022	-0.009	23.314	0.026	0.026	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.934	0.974	25.263	0.111	0.111	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.009	-0.026	27.550	0.007	0.007	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.009	0.019	23.829	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.897	0.947	23.413	0.128	0.128	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.008	-0.003	21.061	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.007	-0.013	15.101	0.019	0.019	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.018	-0.011	19.371	0.024	0.024	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.067	-0.035	21.114	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.033	-0.012	20.186	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.035	-0.022	15.684	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.023	0.035	19.288	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.002	0.008	20.194	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.019	-0.021	18.133	0.012	0.012	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.931	0.955	18.614	0.279	0.279	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.001	0.005	16.926	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.005	0.002	9.907	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.012	0.019	13.102	0.068	0.068	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.009	-0.024	11.606	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.014	0.022	13.243	0.020	0.020	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.830	-0.924	14.679	-0.196	-0.196	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.015	-0.006	16.379	0.022	0.022	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.032	-0.006	10.925	0.010	0.010	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.009	-0.001	11.572	0.024	0.024	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.019	-0.004	13.394	0.067	0.067	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.003	0.012	15.107	0.037	0.037	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.047	-0.005	12.094	0.013	0.013	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.825	-0.913	14.092	0.167	0.167	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.028	-0.013	15.280	0.050	0.050	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.044	-0.002	14.485	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.064	-0.011	13.159	0.035	0.035	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.029	0.013	17.725	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.844	-0.912	19.785	0.093	0.093	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.032	0.014	21.754	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.023	-0.033	20.935	0.024	0.024	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.051	0.034	21.673	0.027	0.027	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.016	0.017	21.783	0.020	0.020	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.799	0.884	15.693	-0.156	-0.156	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.822	-0.912	18.467	0.316	0.316	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.815	0.910	20.160	-0.144	-0.144	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.005	-0.009	16.807	0.016	0.016	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.013	-0.018	14.999	0.041	0.041	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.916	0.960	16.826	-0.297	-0.297	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.809	0.908	19.632	-0.233	-0.233	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.023	-0.019	15.532	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.041	-0.007	15.443	0.077	0.077	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.039	0.037	11.738	0.101	0.101	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.943	0.967	6.926	-2.896	-2.896	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.037	-0.062	9.644	-0.194	-0.194	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.927	0.960	12.088	-0.242	-0.242	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.039	-0.016	9.640	-0.141	-0.141	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.085	0.034	10.713	0.118	0.118	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.033	0.030	2.886	-1.255	-0.272	0.684	-0.480	-1.187	-0.007
87	A	88	ASP	-1	-0.801	-0.850	6.657	2.123	2.123	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.028	0.015	8.318	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.062	-0.034	9.806	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.055	-0.048	6.696	0.149	0.149	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.928	-0.940	9.059	1.039	1.039	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.033	-0.028	12.571	-0.107	-0.107	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.000	0.001	12.766	-0.080	-0.080	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.881	0.941	13.758	-0.435	-0.435	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.814	-0.925	15.926	0.036	0.036	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.071	0.055	17.005	0.006	0.006	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.007	-0.009	19.373	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.015	0.022	20.610	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.061	-0.051	20.925	0.014	0.014	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.018	0.007	14.493	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.033	-0.004	14.634	0.038	0.038	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.028	-0.021	10.140	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.027	-0.018	9.966	0.132	0.132	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.062	0.037	5.916	-0.350	-0.350	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.997	-1.014	4.326	-3.427	-3.202	-0.001	-0.031	-0.194	0.000
106	A	107	ASP	-1	-0.904	-0.947	5.038	2.355	2.482	-0.001	-0.003	-0.123	0.000
107	A	108	GLU	-1	-0.939	-0.978	7.383	0.609	0.609	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.051	-0.017	9.489	-0.144	-0.144	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.011	0.002	10.972	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.030	-0.009	14.360	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.004	-0.014	16.719	0.001	0.001	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.019	-0.003	20.085	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.002	-0.018	20.517	0.014	0.014	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.070	-0.016	23.630	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.039	0.022	24.537	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	TRP	0	0.027	-0.028	25.443	0.008	0.008	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.861	-0.927	27.385	0.141	0.141	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.924	0.964	29.457	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.004	0.008	29.966	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.021	0.008	33.724	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.841	-0.937	36.387	0.074	0.074	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.039	0.017	37.826	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.849	0.921	28.913	-0.141	-0.141	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.005	0.008	32.669	0.008	0.008	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.805	-0.903	33.223	0.092	0.092	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.899	-0.919	31.404	0.151	0.151	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.034	-0.023	27.705	0.010	0.010	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.006	-0.014	29.149	0.007	0.007	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.059	-0.102	31.165	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.004	0.013	27.851	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.057	-0.030	22.800	0.012	0.012	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.895	0.991	28.100	-0.100	-0.100	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.020	-0.005	30.217	0.000	0.000	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.913	0.961	35.298	-0.055	-0.055	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.870	-0.935	34.159	0.073	0.073	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.928	-0.985	37.152	0.035	0.035	0.000	0.000	0.000	0.000
137	A	145	ASN	0	-0.070	-0.019	39.135	0.000	0.000	0.000	0.000	0.000	0.000
138	A	146	ASP	-1	-0.831	-0.908	34.900	0.036	0.036	0.000	0.000	0.000	0.000
139	A	147	PHE	0	0.008	-0.012	38.498	0.002	0.002	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.743	0.846	32.172	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	149	ILE	0	0.018	0.019	33.177	0.003	0.003	0.000	0.000	0.000	0.000
142	A	150	SEP	-2	-1.744	-1.846	28.343	0.127	0.127	0.000	0.000	0.000	0.000
143	A	151	VAL	0	0.074	0.033	29.581	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	152	ALA	0	-0.048	-0.012	26.741	0.008	0.008	0.000	0.000	0.000	0.000
145	A	153	GLY	0	0.041	0.022	27.732	0.002	0.002	0.000	0.000	0.000	0.000
146	A	154	ALA	0	-0.030	-0.021	27.295	0.013	0.013	0.000	0.000	0.000	0.000
147	A	155	GLN	0	0.025	-0.005	28.258	0.015	0.015	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.765	-0.877	22.990	0.203	0.203	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.902	0.973	25.809	-0.069	-0.069	0.000	0.000	0.000	0.000
150	A	158	THR	0	0.032	0.011	24.981	0.013	0.013	0.000	0.000	0.000	0.000
151	A	159	ALA	0	-0.012	-0.012	24.640	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.012	0.008	26.481	0.011	0.011	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.023	-0.016	27.226	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.942	0.998	29.526	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	163	ILE	0	-0.004	-0.025	30.492	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	164	GLY	0	-0.034	-0.015	34.453	0.002	0.002	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.024	-0.023	38.197	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	166	ASP	-1	-0.875	-0.936	36.013	0.060	0.060	0.000	0.000	0.000	0.000
159	A	167	TRP	0	0.058	0.027	32.428	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.057	-0.029	30.106	0.002	0.002	0.000	0.000	0.000	0.000
161	A	169	ILE	0	0.074	0.061	24.807	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	170	PRO	0	-0.004	-0.008	23.289	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	171	LYS	1	0.904	0.975	22.318	-0.118	-0.118	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.009	-0.001	18.443	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	173	ILE	0	0.059	0.028	16.299	0.022	0.022	0.000	0.000	0.000	0.000
166	A	174	THR	0	-0.053	-0.008	18.948	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	175	PRO	0	-0.005	-0.008	22.339	0.016	0.016	0.000	0.000	0.000	0.000
168	A	176	THR	0	-0.009	0.001	23.784	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	177	THR	0	-0.019	-0.068	26.321	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	178	HIS	0	0.072	0.076	29.313	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	179	ILE	0	0.014	0.024	26.255	0.010	0.010	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.061	-0.031	28.559	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	181	LYS	1	0.790	0.867	29.410	-0.042	-0.042	0.000	0.000	0.000	0.000
174	A	182	LEU	0	0.035	0.007	30.498	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.046	-0.024	33.351	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	184	ILE	0	0.001	0.010	33.281	0.006	0.006	0.000	0.000	0.000	0.000
177	A	185	GLY	0	-0.025	-0.004	34.773	0.005	0.005	0.000	0.000	0.000	0.000
178	A	186	GLU	-1	-0.939	-0.980	37.433	0.059	0.059	0.000	0.000	0.000	0.000
179	A	187	ILE	0	0.050	0.040	34.724	0.005	0.005	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.919	0.961	37.893	-0.068	-0.068	0.000	0.000	0.000	0.000
181	A	189	GLN	0	0.024	0.000	38.937	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	PRO	0	-0.083	-0.044	41.059	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	ASN	0	-0.014	-0.011	43.869	0.002	0.002	0.000	0.000	0.000	0.000
184	A	192	ALA	0	0.021	0.031	44.981	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	193	THR	0	-0.017	-0.024	42.348	0.003	0.003	0.000	0.000	0.000	0.000
186	A	194	LEU	0	0.011	0.010	39.131	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	195	ASP	-1	-0.810	-0.883	40.383	0.054	0.054	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.009	-0.001	36.749	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	197	SER	0	-0.050	-0.046	38.570	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	GLN	0	0.032	0.005	40.400	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	SER	0	0.039	0.012	35.908	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.002	0.011	36.212	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.749	-0.851	38.369	0.042	0.042	0.000	0.000	0.000	0.000
194	A	202	ASN	0	-0.026	-0.012	40.088	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.755	-0.883	34.507	0.042	0.042	0.000	0.000	0.000	0.000
196	A	204	TYR	0	-0.036	-0.005	38.955	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	205	TYR	0	0.059	0.020	40.663	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	206	CYS	0	-0.055	-0.024	40.305	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.022	-0.012	36.306	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	208	LEU	0	0.028	0.017	40.579	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	209	LEU	0	0.006	0.004	43.984	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	210	ALA	0	-0.038	-0.026	41.415	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.932	0.967	42.193	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.899	-0.937	43.940	0.006	0.006	0.000	0.000	0.000	0.000
205	A	213	LEU	0	-0.077	-0.039	46.362	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	214	GLY	0	-0.030	-0.005	46.159	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.072	-0.034	41.539	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	216	ASN	0	-0.002	-0.011	37.130	0.005	0.005	0.000	0.000	0.000	0.000
209	A	217	VAL	0	-0.014	0.000	36.907	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	218	PRO	0	-0.042	-0.013	33.831	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.841	-0.902	36.459	0.015	0.015	0.000	0.000	0.000	0.000
212	A	220	ALA	0	-0.008	-0.027	36.693	0.003	0.003	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.959	-0.972	37.719	0.040	0.040	0.000	0.000	0.000	0.000
214	A	222	ILE	0	0.004	0.005	38.120	0.004	0.004	0.000	0.000	0.000	0.000
215	A	223	ILE	0	-0.042	-0.020	34.292	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.866	0.912	38.866	-0.043	-0.043	0.000	0.000	0.000	0.000
217	A	225	ALA	0	0.030	0.029	37.155	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	226	GLY	0	0.020	0.025	39.081	0.004	0.004	0.000	0.000	0.000	0.000
219	A	227	ASN	0	-0.049	-0.024	40.064	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	228	VAL	0	-0.080	-0.041	35.049	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	ARG	1	0.761	0.845	38.365	-0.050	-0.050	0.000	0.000	0.000	0.000
222	A	230	ALA	0	-0.026	-0.029	34.210	0.003	0.003	0.000	0.000	0.000	0.000
223	A	231	LEU	0	0.018	0.018	34.976	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	232	ALA	0	-0.004	0.001	33.392	0.006	0.006	0.000	0.000	0.000	0.000
225	A	233	VAL	0	0.027	-0.005	32.118	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.955	-0.978	31.998	0.025	0.025	0.000	0.000	0.000	0.000
227	A	235	ARG	1	0.786	0.859	23.174	-0.056	-0.056	0.000	0.000	0.000	0.000
228	A	236	PHE	0	0.043	0.017	29.383	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	237	ASP	-1	-0.737	-0.822	24.868	0.012	0.012	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.757	0.861	22.262	-0.034	-0.034	0.000	0.000	0.000	0.000
231	A	239	ARG	1	0.977	0.978	28.507	0.019	0.019	0.000	0.000	0.000	0.000
232	A	240	TRP	0	0.006	0.022	30.315	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	241	ASN	0	0.052	0.033	32.122	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	242	ALA	0	0.029	-0.015	33.609	0.004	0.004	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.918	0.951	35.439	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	ARG	1	0.953	0.999	34.194	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	245	THR	0	0.028	0.012	32.289	0.003	0.003	0.000	0.000	0.000	0.000
238	A	246	VAL	0	-0.007	-0.010	27.226	0.002	0.002	0.000	0.000	0.000	0.000
239	A	247	LEU	0	-0.006	0.009	27.048	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.026	-0.012	25.663	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	ARG	1	0.873	0.934	20.361	-0.036	-0.036	0.000	0.000	0.000	0.000
242	A	250	LEU	0	-0.071	-0.030	24.711	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	251	PRO	0	-0.029	-0.027	23.146	0.007	0.007	0.000	0.000	0.000	0.000
244	A	252	GLN	0	0.061	0.022	23.239	0.003	0.003	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.721	-0.813	22.230	-0.120	-0.120	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.716	-0.853	23.526	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	255	MET	0	0.001	-0.019	25.080	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	256	CYS	0	-0.031	0.009	23.161	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	257	GLN	0	-0.004	0.001	18.541	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	258	THR	0	-0.022	0.002	22.116	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	259	PHE	0	-0.077	-0.050	24.733	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	260	GLY	0	0.017	0.007	21.027	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	261	LEU	0	-0.071	-0.025	21.305	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	262	PRO	0	0.039	0.019	20.271	0.001	0.001	0.000	0.000	0.000	0.000
255	A	263	SER	0	0.084	0.021	20.230	0.002	0.002	0.000	0.000	0.000	0.000
256	A	264	SER	0	-0.040	-0.017	22.335	0.005	0.005	0.000	0.000	0.000	0.000
257	A	265	VAL	0	-0.001	0.001	24.194	0.000	0.000	0.000	0.000	0.000	0.000
258	A	266	LYS	1	0.888	0.951	25.998	-0.064	-0.064	0.000	0.000	0.000	0.000
259	A	267	TYR	0	-0.065	-0.076	27.665	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.803	-0.905	31.220	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	269	SER	0	-0.072	-0.043	33.526	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	270	ASP	-1	-0.853	-0.915	29.883	0.026	0.026	0.000	0.000	0.000	0.000
263	A	271	GLY	0	-0.053	-0.029	30.283	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	272	GLY	0	0.007	0.014	29.364	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	273	PRO	0	-0.106	-0.060	28.877	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	274	GLY	0	0.098	0.047	31.846	0.005	0.005	0.000	0.000	0.000	0.000
267	A	275	ILE	0	0.042	0.001	35.274	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	276	ALA	0	-0.039	-0.026	37.861	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	277	ARG	1	0.941	0.980	27.881	0.062	0.062	0.000	0.000	0.000	0.000
270	A	278	ILE	0	0.085	0.042	32.041	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	279	MET	0	-0.021	0.006	34.360	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	280	ALA	0	-0.034	-0.038	35.809	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	281	PHE	0	0.055	0.027	29.225	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	282	LEU	0	0.022	0.022	33.834	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	283	MET	0	-0.101	-0.041	35.907	0.002	0.002	0.000	0.000	0.000	0.000
276	A	284	GLY	0	-0.018	-0.002	34.575	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	SER	0	-0.061	-0.036	34.387	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	286	SER	0	-0.028	-0.023	34.818	0.003	0.003	0.000	0.000	0.000	0.000
279	A	287	GLU	-1	-0.945	-0.976	36.810	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	288	ALA	0	0.009	0.016	38.745	0.004	0.004	0.000	0.000	0.000	0.000
281	A	289	LEU	0	-0.046	-0.028	39.607	0.003	0.003	0.000	0.000	0.000	0.000
282	A	290	LYS	1	0.999	0.983	41.569	0.028	0.028	0.000	0.000	0.000	0.000
283	A	291	ASP	-1	-0.700	-0.805	36.096	-0.035	-0.035	0.000	0.000	0.000	0.000
284	A	292	ARG	1	0.866	0.929	39.146	0.038	0.038	0.000	0.000	0.000	0.000
285	A	293	TYR	0	-0.076	-0.058	40.663	0.003	0.003	0.000	0.000	0.000	0.000
286	A	294	ASP	-1	-0.862	-0.935	39.963	-0.014	-0.014	0.000	0.000	0.000	0.000
287	A	295	PHE	0	-0.028	-0.016	35.143	0.003	0.003	0.000	0.000	0.000	0.000
288	A	296	MET	0	-0.016	-0.029	39.429	0.003	0.003	0.000	0.000	0.000	0.000
289	A	297	LYS	1	0.882	0.932	42.644	0.008	0.008	0.000	0.000	0.000	0.000
290	A	298	PHE	0	0.040	0.011	36.995	0.003	0.003	0.000	0.000	0.000	0.000
291	A	299	GLN	0	-0.041	-0.019	37.719	0.005	0.005	0.000	0.000	0.000	0.000
292	A	300	VAL	0	-0.052	-0.025	41.957	0.002	0.002	0.000	0.000	0.000	0.000
293	A	301	PHE	0	0.033	0.020	41.186	0.002	0.002	0.000	0.000	0.000	0.000
294	A	302	GLN	0	0.036	0.003	37.679	0.005	0.005	0.000	0.000	0.000	0.000
295	A	303	TRP	0	-0.062	-0.026	42.312	0.002	0.002	0.000	0.000	0.000	0.000
296	A	304	LEU	0	-0.017	-0.019	45.189	0.002	0.002	0.000	0.000	0.000	0.000
297	A	305	ILE	0	0.034	0.023	41.306	0.001	0.001	0.000	0.000	0.000	0.000
298	A	306	GLY	0	0.027	0.049	44.406	0.003	0.003	0.000	0.000	0.000	0.000
299	A	307	ALA	0	0.017	0.026	39.155	0.003	0.003	0.000	0.000	0.000	0.000
300	A	308	THR	0	-0.038	-0.045	39.053	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	309	ASP	-1	-0.726	-0.811	32.809	0.037	0.037	0.000	0.000	0.000	0.000
302	A	310	GLY	0	0.035	0.042	33.590	0.001	0.001	0.000	0.000	0.000	0.000
303	A	311	HIS	0	-0.061	-0.070	28.358	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	312	ALA	0	-0.016	-0.026	28.138	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	313	LYS	1	0.779	0.865	21.624	-0.030	-0.030	0.000	0.000	0.000	0.000
306	A	314	ASN	0	0.005	0.018	27.280	0.004	0.004	0.000	0.000	0.000	0.000
307	A	315	PHE	0	-0.029	-0.009	29.604	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	316	SER	0	0.018	-0.008	27.288	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	317	VAL	0	-0.042	-0.005	27.381	0.001	0.001	0.000	0.000	0.000	0.000
310	A	318	PHE	0	-0.008	-0.001	27.288	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	319	ILE	0	0.003	0.017	23.025	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	320	GLN	0	0.010	-0.017	26.997	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	321	ALA	0	0.014	-0.003	28.270	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	322	GLY	0	0.004	0.002	28.205	0.007	0.007	0.000	0.000	0.000	0.000
315	A	323	GLY	0	-0.014	-0.017	26.925	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	324	SER	0	-0.046	-0.008	27.763	0.006	0.006	0.000	0.000	0.000	0.000
317	A	325	TYR	0	-0.026	-0.027	29.227	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	326	ARG	1	0.949	0.989	31.072	0.040	0.040	0.000	0.000	0.000	0.000
319	A	327	LEU	0	-0.002	-0.009	31.852	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	328	THR	0	-0.070	-0.021	29.000	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	329	PRO	0	-0.080	-0.037	32.446	0.000	0.000	0.000	0.000	0.000	0.000
322	A	330	PHE	0	0.046	0.025	33.205	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	331	TYR	0	-0.020	-0.022	27.962	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	332	ASP	-1	-0.834	-0.910	29.474	0.043	0.043	0.000	0.000	0.000	0.000
325	A	333	ILE	0	-0.028	0.009	33.138	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	334	ILE	0	0.049	0.014	34.774	0.002	0.002	0.000	0.000	0.000	0.000
327	A	335	SER	0	-0.029	-0.054	38.414	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	336	ALA	0	0.022	-0.017	41.261	0.003	0.003	0.000	0.000	0.000	0.000
329	A	337	PHE	0	-0.016	-0.012	42.491	0.001	0.001	0.000	0.000	0.000	0.000
330	A	338	PRO	0	-0.052	-0.031	43.724	0.000	0.000	0.000	0.000	0.000	0.000
331	A	339	VAL	0	-0.013	0.013	41.535	0.002	0.002	0.000	0.000	0.000	0.000
332	A	340	LEU	0	-0.085	-0.021	44.832	0.000	0.000	0.000	0.000	0.000	0.000
333	A	341	GLY	0	0.046	0.016	48.130	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	GLY	0	-0.042	-0.010	50.465	0.002	0.002	0.000	0.000	0.000	0.000
335	A	343	THR	0	-0.028	-0.023	50.810	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	344	GLY	0	0.001	0.003	47.870	0.001	0.001	0.000	0.000	0.000	0.000
337	A	345	ILE	0	0.001	0.020	44.167	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	346	HIS	0	0.080	0.028	47.198	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	347	ILE	0	0.042	0.026	47.887	0.000	0.000	0.000	0.000	0.000	0.000
340	A	348	SER	0	-0.087	-0.060	48.312	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	349	ASP	-1	-0.902	-0.954	45.087	0.022	0.022	0.000	0.000	0.000	0.000
342	A	350	LEU	0	-0.028	0.008	43.187	0.001	0.001	0.000	0.000	0.000	0.000
343	A	351	LYS	1	0.904	0.927	41.304	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	352	LEU	0	0.017	0.009	40.452	0.002	0.002	0.000	0.000	0.000	0.000
345	A	353	ALA	0	0.023	0.024	34.824	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	354	MET	0	-0.050	-0.012	32.952	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	355	GLY	0	-0.063	-0.029	37.793	0.001	0.001	0.000	0.000	0.000	0.000
348	A	356	LEU	0	-0.006	0.000	41.128	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	357	ASN	0	-0.038	-0.035	41.851	0.002	0.002	0.000	0.000	0.000	0.000
350	A	358	ALA	0	0.029	0.024	44.380	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	SER	0	-0.013	-0.027	48.149	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	360	LYS	1	0.961	0.973	48.878	0.009	0.009	0.000	0.000	0.000	0.000
353	A	361	GLY	0	0.051	0.037	45.834	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	LYS	1	0.895	0.956	38.756	0.017	0.017	0.000	0.000	0.000	0.000
355	A	363	LYS	1	0.916	0.977	44.220	0.001	0.001	0.000	0.000	0.000	0.000
356	A	364	THR	0	0.080	0.033	40.775	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	ALA	0	-0.021	-0.005	43.734	0.001	0.001	0.000	0.000	0.000	0.000
358	A	366	ILE	0	0.134	0.068	43.020	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	367	ASP	-1	-0.761	-0.853	47.025	0.010	0.010	0.000	0.000	0.000	0.000
360	A	368	LYS	1	0.875	0.929	49.658	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	369	ILE	0	-0.052	-0.006	45.786	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	370	TYR	0	-0.035	-0.022	50.229	0.001	0.001	0.000	0.000	0.000	0.000
363	A	371	PRO	0	0.132	0.057	51.519	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	372	ARG	1	1.010	1.012	52.190	0.000	0.000	0.000	0.000	0.000	0.000
365	A	373	HIS	0	-0.029	-0.015	48.851	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	374	PHE	0	0.078	0.036	44.933	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	375	LEU	0	0.053	0.031	48.610	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	376	ALA	0	-0.044	-0.015	50.428	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	377	THR	0	0.014	-0.009	43.956	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	378	ALA	0	0.035	0.013	46.176	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	379	LYS	1	0.970	0.993	47.397	0.016	0.016	0.000	0.000	0.000	0.000
372	A	380	VAL	0	-0.069	-0.033	44.741	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	381	LEU	0	-0.042	-0.003	41.182	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	382	ARG	1	0.920	0.961	43.920	0.031	0.031	0.000	0.000	0.000	0.000
375	A	383	PHE	0	0.001	0.011	44.777	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	384	PRO	0	0.004	-0.016	46.580	0.002	0.002	0.000	0.000	0.000	0.000
377	A	385	GLU	-1	-0.835	-0.916	50.081	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	386	VAL	0	0.015	0.005	52.436	0.001	0.001	0.000	0.000	0.000	0.000
379	A	387	GLN	0	0.035	0.011	47.288	0.001	0.001	0.000	0.000	0.000	0.000
380	A	388	MET	0	-0.004	0.015	47.740	0.001	0.001	0.000	0.000	0.000	0.000
381	A	389	HIS	0	0.039	0.058	50.240	0.002	0.002	0.000	0.000	0.000	0.000
382	A	390	GLU	-1	-0.902	-0.918	51.079	-0.013	-0.013	0.000	0.000	0.000	0.000
383	A	391	ILE	0	-0.008	-0.004	46.243	0.001	0.001	0.000	0.000	0.000	0.000
384	A	392	LEU	0	-0.038	-0.027	50.190	0.002	0.002	0.000	0.000	0.000	0.000
385	A	393	SER	0	0.025	0.009	52.207	0.002	0.002	0.000	0.000	0.000	0.000
386	A	394	ASP	-1	-0.878	-0.913	50.639	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	395	PHE	0	0.052	0.019	46.009	0.001	0.001	0.000	0.000	0.000	0.000
388	A	396	ALA	0	-0.034	-0.019	52.178	0.001	0.001	0.000	0.000	0.000	0.000
389	A	397	ARG	1	0.888	0.951	55.676	0.005	0.005	0.000	0.000	0.000	0.000
390	A	398	MET	0	0.031	0.020	52.727	0.001	0.001	0.000	0.000	0.000	0.000
391	A	399	ILE	0	-0.030	0.011	49.661	0.001	0.001	0.000	0.000	0.000	0.000
392	A	400	PRO	0	0.015	-0.013	53.234	0.001	0.001	0.000	0.000	0.000	0.000
393	A	401	ALA	0	0.055	0.042	55.784	0.001	0.001	0.000	0.000	0.000	0.000
394	A	402	ALA	0	0.037	0.023	50.413	0.001	0.001	0.000	0.000	0.000	0.000
395	A	403	LEU	0	-0.040	-0.024	50.138	0.001	0.001	0.000	0.000	0.000	0.000
396	A	404	ASP	-1	-0.884	-0.938	52.326	0.014	0.014	0.000	0.000	0.000	0.000
397	A	405	ASN	0	-0.087	-0.053	52.553	0.002	0.002	0.000	0.000	0.000	0.000
398	A	406	VAL	0	-0.004	0.003	47.392	0.001	0.001	0.000	0.000	0.000	0.000
399	A	407	LYS	1	0.867	0.932	50.223	-0.016	-0.016	0.000	0.000	0.000	0.000
400	A	408	THR	0	-0.050	-0.023	52.075	0.001	0.001	0.000	0.000	0.000	0.000
401	A	409	SER	0	-0.099	-0.052	49.299	0.001	0.001	0.000	0.000	0.000	0.000
402	A	410	LEU	0	-0.043	-0.012	47.008	0.002	0.002	0.000	0.000	0.000	0.000
403	A	411	PRO	0	-0.009	-0.001	45.711	0.000	0.000	0.000	0.000	0.000	0.000
404	A	412	THR	0	0.026	-0.009	48.871	0.000	0.000	0.000	0.000	0.000	0.000
405	A	413	ASP	-1	-0.849	-0.908	46.723	0.042	0.042	0.000	0.000	0.000	0.000
406	A	414	PHE	0	0.024	0.011	44.524	0.002	0.002	0.000	0.000	0.000	0.000
407	A	415	PRO	0	0.006	0.014	45.534	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	416	GLU	-1	-0.849	-0.943	48.820	0.026	0.026	0.000	0.000	0.000	0.000
409	A	417	ASN	0	-0.006	-0.003	47.195	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	418	VAL	0	0.014	0.021	44.791	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	419	VAL	0	0.035	0.022	47.779	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	420	THR	0	0.000	0.003	49.995	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	421	ALA	0	-0.023	0.001	48.564	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	422	VAL	0	0.022	0.000	45.589	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	423	GLU	-1	-0.806	-0.906	48.777	0.015	0.015	0.000	0.000	0.000	0.000
416	A	424	SER	0	-0.059	-0.035	51.992	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	425	ASN	0	-0.043	-0.033	49.967	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	426	VAL	0	0.037	0.034	48.400	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	427	LEU	0	0.014	0.009	51.014	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	428	ARG	1	0.827	0.900	52.817	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	429	LEU	0	-0.065	-0.037	48.934	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	430	HIS	0	0.002	-0.013	53.214	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	431	GLY	0	0.034	0.029	54.445	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	432	ARG	1	0.707	0.820	52.434	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	433	LEU	0	-0.007	0.005	51.807	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	434	SER	0	0.032	0.021	56.292	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	435	ARG	1	0.879	0.946	58.717	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	436	GLU	-1	-0.958	-0.975	57.396	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	437	TYR	0	-0.060	-0.086	55.597	-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:2:PRO)