FMO DATABASE

FMODB ID: 76LMK

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	429
LigandCharge	SEP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8008318.47549
FMO2-HF: Nuclear repulsion	7839932.932008
FMO2-HF: Total energy	-168385.543483
FMO2-MP2: Total energy	-168879.792549

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.
-3.167	2.342	0.973	-2.387	-4.094	-0.014

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 : 0.022 / q_NPA : -0.007

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	0.011	0.017	3.869	0.304	2.323	-0.026	-1.029	-0.964	-0.001
4	A	5	VAL	0	0.053	0.018	7.230	-0.397	-0.397	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.035	-0.028	9.549	0.073	0.073	0.000	0.000	0.000	0.000
6	A	7	TRP	0	-0.015	-0.023	12.706	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	8	MET	0	0.025	0.030	16.292	0.006	0.006	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.040	-0.032	19.992	0.001	0.001	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.038	0.020	19.864	0.012	0.012	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.027	-0.016	20.309	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.897	0.947	12.845	0.115	0.115	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.013	0.003	16.514	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.001	-0.026	13.960	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.884	-0.913	8.424	-0.708	-0.708	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.008	0.024	7.506	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.001	-0.006	3.227	-0.536	-0.248	0.020	-0.096	-0.212	0.000
17	A	18	LYS	1	0.829	0.907	3.567	-0.058	0.673	0.010	-0.221	-0.520	0.000
18	A	19	LEU	0	0.012	0.004	2.594	-2.435	-1.142	0.780	-0.724	-1.348	-0.010
19	A	20	ALA	0	0.029	0.003	4.832	0.079	0.152	-0.001	-0.004	-0.068	0.000
20	A	21	ASN	0	0.001	0.000	5.924	0.078	0.078	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.011	0.009	7.108	0.103	0.103	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.002	0.005	8.234	0.032	0.032	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.002	-0.002	7.413	-0.092	-0.092	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.033	-0.018	8.264	0.027	0.027	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.037	0.005	9.061	-0.080	-0.080	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.904	0.964	11.157	0.405	0.405	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.017	0.009	12.654	0.017	0.017	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.004	0.000	15.363	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.050	-0.036	15.721	0.022	0.022	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.714	-0.858	17.133	-0.144	-0.144	0.000	0.000	0.000	0.000
31	A	32	TRP	0	0.012	0.015	18.946	0.023	0.023	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.066	-0.041	18.505	0.013	0.013	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.011	0.006	22.176	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.033	-0.001	23.714	0.013	0.013	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.955	0.971	25.622	0.025	0.025	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.002	-0.010	27.787	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.032	0.022	24.016	0.006	0.006	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.833	0.923	23.691	0.018	0.018	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.011	0.005	21.127	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.009	-0.020	15.495	0.015	0.015	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.018	-0.009	19.704	0.012	0.012	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.044	-0.033	21.608	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.035	-0.007	21.137	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.031	-0.008	16.411	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.051	0.035	20.039	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.024	0.000	20.666	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.009	-0.015	18.276	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.892	0.933	18.692	0.143	0.143	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.020	0.016	16.552	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.006	-0.008	10.187	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.013	0.020	13.534	0.028	0.028	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.011	-0.018	12.011	-0.046	-0.046	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.031	0.027	13.867	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.839	-0.929	15.602	-0.164	-0.164	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.004	0.004	17.044	0.015	0.015	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.013	-0.001	12.030	0.021	0.021	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.001	-0.002	12.050	0.029	0.029	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.013	-0.014	14.147	0.046	0.046	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.014	0.019	15.704	0.030	0.030	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.051	0.000	12.605	0.024	0.024	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.813	-0.871	14.668	0.101	0.101	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.003	-0.011	16.071	0.032	0.032	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.056	-0.001	15.279	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.036	-0.007	13.786	0.031	0.031	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.039	0.011	18.428	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.796	-0.884	20.739	0.063	0.063	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.040	0.018	22.279	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.036	-0.036	21.687	0.015	0.015	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.095	0.052	22.029	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.015	0.017	22.326	0.013	0.013	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.771	0.859	16.287	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.805	-0.894	18.712	0.169	0.169	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.835	0.915	20.437	-0.104	-0.104	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.008	0.003	17.076	0.019	0.019	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.017	-0.014	15.029	0.033	0.033	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.817	0.908	17.087	-0.223	-0.223	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.751	0.836	19.955	-0.181	-0.181	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.027	-0.025	16.033	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	HIS	0	0.007	0.015	15.716	0.050	0.050	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.036	0.039	12.235	0.051	0.051	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.855	0.906	7.343	-1.731	-1.731	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.040	-0.055	10.402	-0.134	-0.134	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.863	0.902	12.591	-0.083	-0.083	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.029	-0.002	10.024	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.062	0.028	11.367	0.086	0.086	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.031	0.016	3.069	-1.312	-0.489	0.192	-0.290	-0.726	-0.003
87	A	88	ASP	-1	-0.785	-0.840	7.013	0.972	0.972	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.026	0.015	8.750	0.086	0.086	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.050	-0.031	10.299	0.021	0.021	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.044	-0.031	7.133	0.279	0.279	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.801	-0.868	9.340	1.054	1.054	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.020	-0.012	12.759	-0.079	-0.079	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.024	0.021	13.184	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.857	0.912	14.157	-0.510	-0.510	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.773	-0.864	16.311	0.107	0.107	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.023	0.025	17.531	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.054	0.027	19.686	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.030	0.026	20.943	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.057	-0.049	21.394	0.013	0.013	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.020	0.016	15.033	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.006	0.018	15.571	0.020	0.020	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.042	-0.026	10.431	-0.060	-0.060	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.012	-0.009	10.656	0.025	0.025	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.045	0.030	6.689	-0.123	-0.123	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.870	-0.935	4.271	-2.086	-1.973	-0.001	-0.019	-0.092	0.000
106	A	107	ASP	-1	-0.924	-0.961	5.292	3.650	3.819	-0.001	-0.004	-0.164	0.000
107	A	108	GLU	-1	-0.942	-0.971	7.415	0.569	0.569	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.048	-0.033	9.651	-0.224	-0.224	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.005	0.012	11.211	-0.126	-0.126	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.049	-0.019	14.640	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.003	-0.012	16.920	-0.034	-0.034	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.027	-0.006	20.351	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.001	-0.015	21.136	0.010	0.010	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.061	0.001	24.225	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.049	0.033	25.234	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	TRP	0	-0.008	-0.020	26.048	0.013	0.013	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.868	-0.915	28.074	0.158	0.158	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.838	0.891	30.115	-0.077	-0.077	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.008	0.014	30.231	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.010	-0.002	34.079	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.793	-0.904	36.559	0.073	0.073	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.005	0.002	37.869	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.791	0.852	28.619	-0.139	-0.139	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.002	0.005	32.817	0.008	0.008	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.781	-0.892	33.828	0.077	0.077	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.832	-0.865	31.105	0.133	0.133	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.011	-0.015	27.999	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.008	0.003	29.494	0.005	0.005	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.029	-0.046	31.669	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.017	0.009	27.940	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.007	-0.005	23.458	0.018	0.018	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.957	0.984	28.532	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.052	-0.013	30.007	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.804	0.888	36.063	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.885	-0.952	34.614	0.040	0.040	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.829	-0.911	37.384	0.017	0.017	0.000	0.000	0.000	0.000
137	A	145	ASN	0	-0.056	-0.025	39.347	0.001	0.001	0.000	0.000	0.000	0.000
138	A	146	ASP	-1	-0.857	-0.920	36.010	0.018	0.018	0.000	0.000	0.000	0.000
139	A	147	PHE	0	-0.004	-0.008	39.041	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.748	0.854	32.733	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	149	ILE	0	0.019	0.012	33.867	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	SEP	-2	-1.735	-1.828	27.401	0.123	0.123	0.000	0.000	0.000	0.000
143	A	151	VAL	0	0.076	0.031	29.739	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	152	ALA	0	-0.032	-0.019	27.383	0.006	0.006	0.000	0.000	0.000	0.000
145	A	153	GLY	0	0.037	0.022	28.365	0.003	0.003	0.000	0.000	0.000	0.000
146	A	154	ALA	0	-0.004	0.000	28.055	0.007	0.007	0.000	0.000	0.000	0.000
147	A	155	GLN	0	0.031	0.015	29.173	0.009	0.009	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.759	-0.840	23.544	0.163	0.163	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.780	0.885	26.446	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	158	THR	0	0.006	0.001	25.279	0.014	0.014	0.000	0.000	0.000	0.000
151	A	159	ALA	0	0.001	-0.002	25.161	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.005	0.007	26.747	0.012	0.012	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.018	-0.006	27.811	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.814	0.912	29.865	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	163	ILE	0	0.005	-0.013	31.272	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	164	GLY	0	0.001	0.001	35.340	0.000	0.000	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.018	-0.011	39.167	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	166	ASP	-1	-0.775	-0.855	36.267	0.074	0.074	0.000	0.000	0.000	0.000
159	A	167	TRP	0	0.075	0.031	33.151	0.004	0.004	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.050	-0.024	30.701	0.001	0.001	0.000	0.000	0.000	0.000
161	A	169	ILE	0	0.067	0.041	25.004	0.001	0.001	0.000	0.000	0.000	0.000
162	A	170	PRO	0	0.001	-0.002	23.743	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	171	LYS	1	0.882	0.928	22.611	-0.164	-0.164	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.019	0.011	19.083	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	173	ILE	0	0.066	0.029	16.378	0.030	0.030	0.000	0.000	0.000	0.000
166	A	174	THR	0	-0.023	-0.001	19.500	-0.032	-0.032	0.000	0.000	0.000	0.000
167	A	175	PRO	0	-0.033	-0.020	22.955	0.012	0.012	0.000	0.000	0.000	0.000
168	A	176	THR	0	-0.021	-0.015	24.378	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	177	THR	0	-0.033	-0.058	26.583	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	178	HIS	0	0.011	0.023	29.885	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	179	ILE	0	0.022	0.008	26.726	0.011	0.011	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.052	-0.020	29.198	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	181	LYS	1	0.773	0.865	29.880	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	182	LEU	0	0.047	0.010	30.799	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.024	-0.017	34.007	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.028	-0.004	33.682	0.004	0.004	0.000	0.000	0.000	0.000
177	A	185	GLY	0	-0.009	0.014	35.376	0.002	0.002	0.000	0.000	0.000	0.000
178	A	186	GLU	-1	-0.813	-0.879	37.993	0.038	0.038	0.000	0.000	0.000	0.000
179	A	187	ILE	0	0.017	0.017	34.783	0.002	0.002	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.816	0.869	38.146	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	189	GLN	0	0.018	0.003	39.561	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	PRO	0	-0.061	-0.036	41.425	0.001	0.001	0.000	0.000	0.000	0.000
183	A	191	ASN	0	-0.009	-0.009	44.008	0.001	0.001	0.000	0.000	0.000	0.000
184	A	192	ALA	0	0.012	0.019	45.106	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	193	THR	0	0.004	-0.004	42.802	0.001	0.001	0.000	0.000	0.000	0.000
186	A	194	LEU	0	0.013	0.000	39.324	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	195	ASP	-1	-0.837	-0.890	40.561	0.043	0.043	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.013	-0.003	37.267	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	197	SER	0	-0.068	-0.059	39.082	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	GLN	0	0.035	0.016	40.787	0.001	0.001	0.000	0.000	0.000	0.000
191	A	199	SER	0	0.003	-0.002	36.187	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.010	0.006	36.923	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.731	-0.853	38.898	0.043	0.043	0.000	0.000	0.000	0.000
194	A	202	ASN	0	-0.016	-0.018	40.623	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.740	-0.861	34.990	0.050	0.050	0.000	0.000	0.000	0.000
196	A	204	TYR	0	-0.035	-0.011	39.407	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	205	TYR	0	0.008	-0.017	41.435	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	206	CYS	0	-0.060	-0.034	40.845	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.014	-0.012	36.832	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	208	LEU	0	0.025	0.018	41.093	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	209	LEU	0	0.009	0.004	44.556	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	210	ALA	0	-0.027	-0.021	41.875	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.831	0.908	41.388	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.870	-0.908	44.438	0.019	0.019	0.000	0.000	0.000	0.000
205	A	213	LEU	0	-0.072	-0.030	46.882	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	214	GLY	0	-0.011	-0.007	46.675	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.058	-0.022	41.983	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	216	ASN	0	0.014	-0.003	37.016	0.004	0.004	0.000	0.000	0.000	0.000
209	A	217	VAL	0	0.001	0.007	37.620	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	PRO	0	-0.039	-0.010	34.280	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.807	-0.897	37.133	0.034	0.034	0.000	0.000	0.000	0.000
212	A	220	ALA	0	0.009	-0.015	37.072	0.004	0.004	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.847	-0.899	38.200	0.055	0.055	0.000	0.000	0.000	0.000
214	A	222	ILE	0	-0.006	-0.004	38.577	0.004	0.004	0.000	0.000	0.000	0.000
215	A	223	ILE	0	-0.028	0.001	34.796	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.859	0.897	39.371	-0.048	-0.048	0.000	0.000	0.000	0.000
217	A	225	ALA	0	0.009	0.012	37.727	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	GLY	0	-0.007	-0.001	39.544	0.002	0.002	0.000	0.000	0.000	0.000
219	A	227	ASN	0	-0.078	-0.038	40.776	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	228	VAL	0	-0.052	-0.023	35.376	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	ARG	1	0.764	0.845	38.712	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	230	ALA	0	-0.012	-0.024	34.982	0.002	0.002	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.008	0.003	35.558	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	232	ALA	0	-0.012	-0.004	33.877	0.007	0.007	0.000	0.000	0.000	0.000
225	A	233	VAL	0	0.030	0.006	32.859	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.895	-0.944	32.437	0.059	0.059	0.000	0.000	0.000	0.000
227	A	235	ARG	1	0.749	0.829	23.520	-0.108	-0.108	0.000	0.000	0.000	0.000
228	A	236	PHE	0	0.066	0.025	29.951	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	237	ASP	-1	-0.792	-0.861	25.417	0.072	0.072	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.790	0.879	22.682	-0.096	-0.096	0.000	0.000	0.000	0.000
231	A	239	ARG	1	0.900	0.942	29.074	-0.045	-0.045	0.000	0.000	0.000	0.000
232	A	240	TRP	0	0.058	0.046	30.779	0.003	0.003	0.000	0.000	0.000	0.000
233	A	241	ASN	0	0.045	0.014	32.553	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	242	ALA	0	0.023	0.001	34.215	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.922	0.957	36.299	-0.043	-0.043	0.000	0.000	0.000	0.000
236	A	244	ARG	1	0.927	0.970	35.074	-0.045	-0.045	0.000	0.000	0.000	0.000
237	A	245	THR	0	0.026	0.017	33.251	0.002	0.002	0.000	0.000	0.000	0.000
238	A	246	VAL	0	-0.006	-0.013	27.912	0.005	0.005	0.000	0.000	0.000	0.000
239	A	247	LEU	0	-0.008	0.005	27.800	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.030	-0.018	26.200	0.007	0.007	0.000	0.000	0.000	0.000
241	A	249	ARG	1	0.824	0.904	20.457	-0.164	-0.164	0.000	0.000	0.000	0.000
242	A	250	LEU	0	-0.042	-0.017	25.238	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	251	PRO	0	-0.025	-0.021	23.458	0.005	0.005	0.000	0.000	0.000	0.000
244	A	252	GLN	0	0.028	0.018	23.989	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.708	-0.792	22.880	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.765	-0.861	23.879	0.019	0.019	0.000	0.000	0.000	0.000
247	A	255	MET	0	0.009	-0.001	25.723	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	256	CYS	0	-0.017	0.005	23.894	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	257	GLN	0	-0.024	-0.015	19.121	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	258	THR	0	-0.023	-0.020	22.603	-0.015	-0.015	0.000	0.000	0.000	0.000
251	A	259	PHE	0	-0.050	-0.046	25.175	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	260	GLY	0	0.015	0.009	21.340	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	261	LEU	0	-0.034	-0.009	21.590	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	262	PRO	0	0.019	0.006	20.667	0.005	0.005	0.000	0.000	0.000	0.000
255	A	263	SER	0	0.040	-0.007	20.102	0.000	0.000	0.000	0.000	0.000	0.000
256	A	264	SER	0	-0.037	-0.028	22.618	0.003	0.003	0.000	0.000	0.000	0.000
257	A	265	VAL	0	-0.028	0.000	24.574	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	266	LYS	1	0.827	0.900	26.470	-0.052	-0.052	0.000	0.000	0.000	0.000
259	A	267	TYR	0	-0.019	-0.031	28.301	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.771	-0.863	31.978	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	269	SER	0	-0.070	-0.066	34.321	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	270	ASP	-1	-0.820	-0.868	30.509	0.010	0.010	0.000	0.000	0.000	0.000
263	A	271	GLY	0	-0.025	-0.010	30.584	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	272	GLY	0	0.015	0.024	29.697	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	273	PRO	0	-0.098	-0.051	28.993	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	274	GLY	0	0.097	0.037	31.901	0.004	0.004	0.000	0.000	0.000	0.000
267	A	275	ILE	0	0.017	-0.006	35.545	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	276	ALA	0	-0.032	-0.020	38.156	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	277	ARG	1	0.901	0.973	28.522	0.036	0.036	0.000	0.000	0.000	0.000
270	A	278	ILE	0	0.071	0.035	32.549	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	279	MET	0	-0.015	0.007	34.825	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	ALA	0	-0.024	-0.006	36.698	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	281	PHE	0	0.040	0.016	29.616	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	282	LEU	0	0.003	0.006	34.194	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	283	MET	0	-0.075	-0.047	36.309	0.002	0.002	0.000	0.000	0.000	0.000
276	A	284	GLY	0	-0.017	0.006	35.411	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	SER	0	-0.060	-0.035	34.813	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	286	SER	0	-0.019	-0.032	35.069	0.001	0.001	0.000	0.000	0.000	0.000
279	A	287	GLU	-1	-0.814	-0.891	37.166	0.004	0.004	0.000	0.000	0.000	0.000
280	A	288	ALA	0	0.006	0.016	39.037	0.002	0.002	0.000	0.000	0.000	0.000
281	A	289	LEU	0	-0.034	-0.018	39.952	0.001	0.001	0.000	0.000	0.000	0.000
282	A	290	LYS	1	0.879	0.926	41.474	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	291	ASP	-1	-0.732	-0.833	36.301	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	292	ARG	1	0.847	0.889	39.371	0.012	0.012	0.000	0.000	0.000	0.000
285	A	293	TYR	0	-0.047	-0.044	41.209	0.001	0.001	0.000	0.000	0.000	0.000
286	A	294	ASP	-1	-0.851	-0.931	40.462	0.010	0.010	0.000	0.000	0.000	0.000
287	A	295	PHE	0	-0.018	-0.006	35.561	0.001	0.001	0.000	0.000	0.000	0.000
288	A	296	MET	0	-0.011	-0.018	39.950	0.001	0.001	0.000	0.000	0.000	0.000
289	A	297	LYS	1	0.830	0.918	43.273	-0.010	-0.010	0.000	0.000	0.000	0.000
290	A	298	PHE	0	0.079	0.027	37.487	0.001	0.001	0.000	0.000	0.000	0.000
291	A	299	GLN	0	-0.071	-0.029	38.306	0.002	0.002	0.000	0.000	0.000	0.000
292	A	300	VAL	0	-0.032	-0.017	42.529	0.001	0.001	0.000	0.000	0.000	0.000
293	A	301	PHE	0	0.019	0.017	41.494	0.000	0.000	0.000	0.000	0.000	0.000
294	A	302	GLN	0	0.028	-0.005	38.139	0.003	0.003	0.000	0.000	0.000	0.000
295	A	303	TRP	0	-0.066	-0.041	42.708	0.001	0.001	0.000	0.000	0.000	0.000
296	A	304	LEU	0	-0.013	-0.009	45.598	0.001	0.001	0.000	0.000	0.000	0.000
297	A	305	ILE	0	0.027	0.018	41.757	0.001	0.001	0.000	0.000	0.000	0.000
298	A	306	GLY	0	0.024	0.027	44.794	0.002	0.002	0.000	0.000	0.000	0.000
299	A	307	ALA	0	0.015	0.005	39.484	0.002	0.002	0.000	0.000	0.000	0.000
300	A	308	THR	0	-0.031	-0.029	39.636	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	309	ASP	-1	-0.724	-0.840	33.554	0.030	0.030	0.000	0.000	0.000	0.000
302	A	310	GLY	0	0.053	0.047	34.421	0.002	0.002	0.000	0.000	0.000	0.000
303	A	311	HIS	0	-0.052	-0.059	28.799	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	312	ALA	0	-0.016	-0.023	28.859	0.001	0.001	0.000	0.000	0.000	0.000
305	A	313	LYS	1	0.743	0.845	22.274	-0.046	-0.046	0.000	0.000	0.000	0.000
306	A	314	ASN	0	0.017	0.016	27.712	0.010	0.010	0.000	0.000	0.000	0.000
307	A	315	PHE	0	-0.019	-0.007	30.045	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	316	SER	0	0.028	0.008	26.966	0.002	0.002	0.000	0.000	0.000	0.000
309	A	317	VAL	0	-0.030	-0.004	27.772	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	318	PHE	0	-0.007	-0.004	27.687	0.002	0.002	0.000	0.000	0.000	0.000
311	A	319	ILE	0	0.000	0.004	23.470	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	320	GLN	0	0.002	0.001	27.385	0.002	0.002	0.000	0.000	0.000	0.000
313	A	321	ALA	0	0.012	-0.015	28.342	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	322	GLY	0	0.007	0.005	28.548	0.001	0.001	0.000	0.000	0.000	0.000
315	A	323	GLY	0	-0.016	-0.019	27.193	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	324	SER	0	-0.044	-0.010	27.912	0.000	0.000	0.000	0.000	0.000	0.000
317	A	325	TYR	0	0.011	-0.009	29.656	0.001	0.001	0.000	0.000	0.000	0.000
318	A	326	ARG	1	0.877	0.947	31.468	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	327	LEU	0	-0.002	-0.003	32.299	0.002	0.002	0.000	0.000	0.000	0.000
320	A	328	THR	0	-0.058	-0.028	29.617	0.000	0.000	0.000	0.000	0.000	0.000
321	A	329	PRO	0	-0.029	-0.019	33.013	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	330	PHE	0	0.016	0.016	33.660	0.000	0.000	0.000	0.000	0.000	0.000
323	A	331	TYR	0	-0.053	-0.050	28.433	0.003	0.003	0.000	0.000	0.000	0.000
324	A	332	ASP	-1	-0.790	-0.896	30.772	0.057	0.057	0.000	0.000	0.000	0.000
325	A	333	ILE	0	-0.034	0.012	33.620	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	334	ILE	0	0.032	0.010	35.199	0.001	0.001	0.000	0.000	0.000	0.000
327	A	335	SER	0	-0.006	-0.019	38.704	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	336	ALA	0	0.020	-0.001	41.454	0.002	0.002	0.000	0.000	0.000	0.000
329	A	337	PHE	0	-0.025	-0.012	42.900	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	338	PRO	0	-0.034	-0.028	44.378	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	339	VAL	0	-0.012	0.023	41.999	0.001	0.001	0.000	0.000	0.000	0.000
332	A	340	LEU	0	-0.074	-0.027	45.361	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	341	GLY	0	0.048	0.019	48.640	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	GLY	0	-0.039	-0.007	50.642	0.000	0.000	0.000	0.000	0.000	0.000
335	A	343	THR	0	-0.014	-0.014	51.982	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	344	GLY	0	0.004	0.007	48.262	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	ILE	0	-0.008	0.001	44.128	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	346	HIS	0	0.029	0.010	47.557	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	347	ILE	0	0.038	0.007	48.400	0.000	0.000	0.000	0.000	0.000	0.000
340	A	348	SER	0	-0.090	-0.066	49.159	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	349	ASP	-1	-0.863	-0.907	45.846	0.014	0.014	0.000	0.000	0.000	0.000
342	A	350	LEU	0	0.041	0.041	43.662	0.000	0.000	0.000	0.000	0.000	0.000
343	A	351	LYS	1	0.825	0.887	41.765	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	352	LEU	0	0.024	0.010	40.602	0.001	0.001	0.000	0.000	0.000	0.000
345	A	353	ALA	0	0.048	0.036	35.043	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	354	MET	0	-0.054	-0.014	33.269	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	355	GLY	0	-0.019	-0.016	38.153	0.001	0.001	0.000	0.000	0.000	0.000
348	A	356	LEU	0	0.020	0.005	41.650	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	357	ASN	0	-0.030	-0.021	41.765	0.000	0.000	0.000	0.000	0.000	0.000
350	A	358	ALA	0	0.041	0.027	44.820	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	SER	0	0.005	-0.006	48.497	0.000	0.000	0.000	0.000	0.000	0.000
352	A	360	LYS	1	0.925	0.973	49.015	0.007	0.007	0.000	0.000	0.000	0.000
353	A	361	GLY	0	0.054	0.028	46.113	0.001	0.001	0.000	0.000	0.000	0.000
354	A	362	LYS	1	0.767	0.857	39.370	0.006	0.006	0.000	0.000	0.000	0.000
355	A	363	LYS	1	0.914	0.957	44.843	0.001	0.001	0.000	0.000	0.000	0.000
356	A	364	THR	0	0.063	0.041	41.096	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	ALA	0	-0.003	0.001	44.093	0.001	0.001	0.000	0.000	0.000	0.000
358	A	366	ILE	0	0.113	0.061	43.378	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	367	ASP	-1	-0.730	-0.816	47.510	0.010	0.010	0.000	0.000	0.000	0.000
360	A	368	LYS	1	0.878	0.938	50.290	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	369	ILE	0	-0.029	0.011	46.021	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	370	TYR	0	0.004	-0.009	50.543	0.001	0.001	0.000	0.000	0.000	0.000
363	A	371	PRO	0	0.088	0.049	51.975	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	372	ARG	1	1.013	1.007	52.505	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	373	HIS	0	-0.045	-0.017	49.412	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	374	PHE	0	0.083	0.044	45.212	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	375	LEU	0	0.025	0.028	49.094	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	376	ALA	0	-0.029	-0.017	51.102	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	377	THR	0	-0.024	-0.032	44.693	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	378	ALA	0	0.034	0.009	46.536	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	379	LYS	1	0.961	0.991	47.706	0.006	0.006	0.000	0.000	0.000	0.000
372	A	380	VAL	0	-0.056	-0.026	45.708	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	381	LEU	0	-0.028	0.001	41.534	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	382	ARG	1	0.938	0.973	44.212	0.014	0.014	0.000	0.000	0.000	0.000
375	A	383	PHE	0	0.021	0.015	45.155	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	384	PRO	0	0.014	-0.002	46.902	0.000	0.000	0.000	0.000	0.000	0.000
377	A	385	GLU	-1	-0.836	-0.911	50.433	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	386	VAL	0	0.000	0.001	52.731	0.001	0.001	0.000	0.000	0.000	0.000
379	A	387	GLN	0	0.066	0.027	48.300	0.000	0.000	0.000	0.000	0.000	0.000
380	A	388	MET	0	-0.025	0.011	47.730	0.001	0.001	0.000	0.000	0.000	0.000
381	A	389	HIS	0	0.007	-0.006	50.753	0.002	0.002	0.000	0.000	0.000	0.000
382	A	390	GLU	-1	-0.916	-0.924	51.479	0.003	0.003	0.000	0.000	0.000	0.000
383	A	391	ILE	0	0.034	0.012	46.742	0.001	0.001	0.000	0.000	0.000	0.000
384	A	392	LEU	0	-0.045	-0.019	50.635	0.001	0.001	0.000	0.000	0.000	0.000
385	A	393	SER	0	0.029	0.011	52.858	0.001	0.001	0.000	0.000	0.000	0.000
386	A	394	ASP	-1	-0.834	-0.906	50.911	0.010	0.010	0.000	0.000	0.000	0.000
387	A	395	PHE	0	0.047	0.016	46.371	0.001	0.001	0.000	0.000	0.000	0.000
388	A	396	ALA	0	-0.047	-0.031	52.631	0.001	0.001	0.000	0.000	0.000	0.000
389	A	397	ARG	1	0.806	0.911	55.896	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	398	MET	0	0.047	0.020	52.988	0.001	0.001	0.000	0.000	0.000	0.000
391	A	399	ILE	0	-0.020	0.008	49.925	0.001	0.001	0.000	0.000	0.000	0.000
392	A	400	PRO	0	-0.003	-0.014	53.541	0.001	0.001	0.000	0.000	0.000	0.000
393	A	401	ALA	0	0.039	0.024	55.994	0.001	0.001	0.000	0.000	0.000	0.000
394	A	402	ALA	0	0.044	0.022	50.731	0.001	0.001	0.000	0.000	0.000	0.000
395	A	403	LEU	0	-0.013	-0.010	50.485	0.001	0.001	0.000	0.000	0.000	0.000
396	A	404	ASP	-1	-0.815	-0.899	52.665	0.019	0.019	0.000	0.000	0.000	0.000
397	A	405	ASN	0	-0.067	-0.029	52.940	0.001	0.001	0.000	0.000	0.000	0.000
398	A	406	VAL	0	-0.004	0.004	47.896	0.001	0.001	0.000	0.000	0.000	0.000
399	A	407	LYS	1	0.802	0.889	50.542	-0.019	-0.019	0.000	0.000	0.000	0.000
400	A	408	THR	0	-0.071	-0.049	52.655	0.001	0.001	0.000	0.000	0.000	0.000
401	A	409	SER	0	-0.090	-0.048	49.420	0.001	0.001	0.000	0.000	0.000	0.000
402	A	410	LEU	0	-0.042	-0.009	47.699	0.002	0.002	0.000	0.000	0.000	0.000
403	A	411	PRO	0	-0.003	0.004	45.885	0.000	0.000	0.000	0.000	0.000	0.000
404	A	412	THR	0	0.000	-0.024	49.136	0.000	0.000	0.000	0.000	0.000	0.000
405	A	413	ASP	-1	-0.819	-0.875	47.215	0.043	0.043	0.000	0.000	0.000	0.000
406	A	414	PHE	0	0.013	0.013	44.927	0.001	0.001	0.000	0.000	0.000	0.000
407	A	415	PRO	0	0.002	0.011	45.755	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	416	GLU	-1	-0.851	-0.938	49.062	0.025	0.025	0.000	0.000	0.000	0.000
409	A	417	ASN	0	-0.009	-0.007	47.737	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	418	VAL	0	0.006	0.010	45.250	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	419	VAL	0	0.025	0.021	48.188	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	420	THR	0	-0.011	-0.009	50.636	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	421	ALA	0	0.000	0.021	49.120	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	422	VAL	0	0.021	0.011	46.397	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	423	GLU	-1	-0.744	-0.858	49.296	0.020	0.020	0.000	0.000	0.000	0.000
416	A	424	SER	0	-0.050	-0.039	52.564	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	425	ASN	0	-0.066	-0.050	50.430	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	426	VAL	0	0.047	0.023	48.861	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	427	LEU	0	0.019	0.014	51.531	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	428	ARG	1	0.795	0.878	53.548	-0.013	-0.013	0.000	0.000	0.000	0.000
421	A	429	LEU	0	-0.060	-0.019	49.564	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	430	HIS	0	0.023	-0.008	53.594	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	431	GLY	0	0.008	0.014	55.009	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	432	ARG	1	0.684	0.819	53.342	-0.010	-0.010	0.000	0.000	0.000	0.000
425	A	433	LEU	0	0.021	0.010	52.095	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	434	SER	0	-0.006	-0.013	56.586	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	435	ARG	1	0.884	0.952	59.834	-0.008	-0.008	0.000	0.000	0.000	0.000
428	A	436	GLU	-1	-0.945	-0.968	57.341	0.002	0.002	0.000	0.000	0.000	0.000
429	A	437	TYR	0	-0.021	-0.033	55.786	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)