FMO DATABASE

FMODB ID: MNG9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7990057.402563
FMO2-HF: Nuclear repulsion	7821673.035034
FMO2-HF: Total energy	-168384.367529
FMO2-MP2: Total energy	-168878.751378

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.
-4.7	1.31	3.327	-3.47	-5.865	-0.023

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 : 0.019 / q_NPA : -0.006

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	0.017	0.034	3.607	0.264	2.618	-0.037	-1.172	-1.146	-0.002
4	A	5	VAL	0	0.016	-0.014	6.922	-0.407	-0.407	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.014	-0.015	9.382	0.154	0.154	0.000	0.000	0.000	0.000
6	A	7	TRP	0	0.034	0.005	12.605	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	8	MET	0	0.026	0.042	15.963	0.020	0.020	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.036	-0.037	19.602	0.006	0.006	0.000	0.000	0.000	0.000
9	A	10	ASN	0	0.011	0.002	19.509	0.005	0.005	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.012	-0.003	20.195	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.886	0.942	12.892	0.267	0.267	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.003	-0.018	15.773	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.014	-0.009	13.637	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.911	-0.924	8.232	-1.181	-1.181	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.006	0.024	7.050	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.004	-0.007	2.876	-0.845	-0.402	0.067	-0.170	-0.339	0.000
17	A	18	LYS	1	0.848	0.927	3.149	-0.673	0.438	0.063	-0.354	-0.821	0.000
18	A	19	LEU	0	0.006	-0.012	2.597	-1.893	-1.096	2.570	-1.214	-2.152	-0.014
19	A	20	ALA	0	0.041	0.016	4.637	0.259	0.365	-0.001	-0.005	-0.099	0.000
20	A	21	ASN	0	-0.035	-0.020	5.841	0.119	0.119	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.014	0.003	6.800	0.105	0.105	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.012	0.019	7.932	0.060	0.060	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.024	-0.016	7.082	-0.111	-0.111	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.008	-0.005	7.577	0.035	0.035	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.023	-0.003	8.636	-0.135	-0.135	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.932	0.977	10.941	0.637	0.637	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.033	0.012	12.650	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.027	-0.023	15.191	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.021	-0.024	16.234	0.036	0.036	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.759	-0.888	16.848	-0.259	-0.259	0.000	0.000	0.000	0.000
31	A	32	TRP	0	-0.009	0.006	18.899	0.032	0.032	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.056	-0.029	18.905	0.021	0.021	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.029	0.000	22.292	0.014	0.014	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.033	-0.009	23.395	0.021	0.021	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.954	0.978	25.323	0.059	0.059	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.012	-0.025	27.653	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.000	0.017	23.969	0.006	0.006	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.889	0.943	23.702	0.054	0.054	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.006	-0.002	21.185	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.006	-0.012	15.136	0.019	0.019	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.023	-0.016	19.461	0.020	0.020	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.058	-0.031	21.188	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.027	-0.005	20.482	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.036	-0.020	15.744	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.032	0.034	19.466	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.009	0.014	20.327	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.021	-0.024	18.253	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.926	0.953	18.684	0.220	0.220	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.008	0.007	16.964	-0.037	-0.037	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.002	-0.002	10.238	-0.040	-0.040	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.015	0.015	13.233	0.052	0.052	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.010	-0.023	11.583	-0.065	-0.065	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.018	0.026	13.414	0.010	0.010	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.832	-0.925	14.902	-0.218	-0.218	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.002	0.002	16.619	0.023	0.023	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.031	-0.008	11.198	0.020	0.020	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.005	-0.005	11.580	0.035	0.035	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.022	-0.003	13.475	0.064	0.064	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.016	0.022	15.126	0.040	0.040	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.055	-0.002	12.082	0.026	0.026	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.821	-0.898	14.112	0.152	0.152	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.032	-0.024	15.301	0.040	0.040	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.048	-0.004	14.596	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.054	-0.013	13.233	0.037	0.037	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.028	0.013	17.731	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.814	-0.898	19.794	0.085	0.085	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.031	0.011	21.767	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	69	PRO	0	-0.023	-0.032	20.946	0.022	0.022	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.075	0.044	21.679	0.024	0.024	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.023	0.021	21.695	0.018	0.018	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.793	0.877	15.399	-0.140	-0.140	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.799	-0.888	18.463	0.258	0.258	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.831	0.912	20.158	-0.140	-0.140	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.003	-0.007	16.708	0.021	0.021	0.000	0.000	0.000	0.000
75	A	76	VAL	0	-0.021	-0.019	14.742	0.043	0.043	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.838	0.924	16.814	-0.301	-0.301	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.762	0.855	19.615	-0.233	-0.233	0.000	0.000	0.000	0.000
78	A	79	TYR	0	-0.016	-0.015	15.560	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	80	HIS	0	-0.002	0.011	15.413	0.065	0.065	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.048	0.040	11.753	0.086	0.086	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.951	0.969	6.017	-3.088	-3.088	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.035	-0.055	9.867	-0.186	-0.186	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.882	0.922	12.088	-0.157	-0.157	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.029	-0.010	9.680	-0.115	-0.115	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.071	0.035	10.721	0.121	0.121	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.032	0.030	2.902	-1.485	-0.436	0.666	-0.541	-1.173	-0.007
87	A	88	ASP	-1	-0.773	-0.842	6.656	1.678	1.678	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.033	0.019	8.311	0.045	0.045	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.063	-0.038	9.767	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.050	-0.041	6.687	0.262	0.262	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.939	-0.944	9.035	1.140	1.140	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.017	-0.025	12.544	-0.102	-0.102	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.000	0.008	12.754	-0.089	-0.089	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.855	0.924	13.744	-0.573	-0.573	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.774	-0.871	15.940	0.102	0.102	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.067	0.046	16.973	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.015	0.003	19.366	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.013	0.020	20.612	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.050	-0.046	20.922	0.016	0.016	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.012	0.008	14.483	-0.027	-0.027	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.032	-0.007	15.121	0.028	0.028	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.027	-0.017	10.115	-0.076	-0.076	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.028	-0.019	10.413	0.093	0.093	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.054	0.045	6.404	-0.210	-0.210	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.913	-0.972	4.294	-2.521	-2.371	-0.001	-0.014	-0.135	0.000
106	A	107	ASP	-1	-0.932	-0.963	5.466	3.542	3.542	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.926	-0.972	7.646	0.721	0.721	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.043	-0.014	9.770	-0.216	-0.216	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.001	0.010	11.236	-0.123	-0.123	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.039	-0.017	14.629	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.005	-0.014	16.865	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	113	PRO	0	-0.019	-0.004	20.361	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.007	-0.026	20.706	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.080	-0.009	24.021	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.055	0.029	24.956	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	117	TRP	0	0.029	-0.006	25.898	0.013	0.013	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.921	-0.943	27.849	0.177	0.177	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.824	0.899	29.842	-0.087	-0.087	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.021	-0.001	29.842	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	THR	0	0.018	0.000	33.723	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.810	-0.914	36.358	0.087	0.087	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.007	0.003	37.796	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.803	0.866	28.595	-0.166	-0.166	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.002	0.006	32.641	0.009	0.009	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.791	-0.894	33.198	0.098	0.098	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.846	-0.877	30.909	0.164	0.164	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.007	-0.019	27.772	0.009	0.009	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.015	-0.014	29.127	0.007	0.007	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.051	-0.063	31.147	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.014	0.006	27.838	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.032	-0.023	23.232	0.018	0.018	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.918	0.985	28.084	-0.105	-0.105	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.025	-0.003	30.200	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.825	0.910	35.328	-0.040	-0.040	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.871	-0.939	34.011	0.061	0.061	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.842	-0.934	37.166	0.028	0.028	0.000	0.000	0.000	0.000
137	A	145	ASN	0	-0.053	-0.013	39.153	0.001	0.001	0.000	0.000	0.000	0.000
138	A	146	ASP	-1	-0.863	-0.927	35.140	0.029	0.029	0.000	0.000	0.000	0.000
139	A	147	PHE	0	0.015	-0.007	38.517	0.002	0.002	0.000	0.000	0.000	0.000
140	A	148	ARG	1	0.737	0.840	32.299	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	149	ILE	0	0.007	0.008	33.599	0.003	0.003	0.000	0.000	0.000	0.000
142	A	150	SEP	-2	-1.777	-1.867	27.305	0.151	0.151	0.000	0.000	0.000	0.000
143	A	151	VAL	0	0.074	0.033	29.561	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	152	ALA	0	-0.019	0.005	26.767	0.009	0.009	0.000	0.000	0.000	0.000
145	A	153	GLY	0	0.022	0.016	27.745	0.001	0.001	0.000	0.000	0.000	0.000
146	A	154	ALA	0	-0.011	-0.010	27.300	0.012	0.012	0.000	0.000	0.000	0.000
147	A	155	GLN	0	0.046	0.024	28.255	0.015	0.015	0.000	0.000	0.000	0.000
148	A	156	GLU	-1	-0.736	-0.828	22.874	0.213	0.213	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.845	0.933	26.019	-0.086	-0.086	0.000	0.000	0.000	0.000
150	A	158	THR	0	0.016	-0.002	24.971	0.016	0.016	0.000	0.000	0.000	0.000
151	A	159	ALA	0	-0.001	0.001	24.614	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.013	0.004	26.461	0.013	0.013	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.031	-0.023	27.324	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	162	ARG	1	0.831	0.940	29.505	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	163	ILE	0	0.002	-0.021	30.774	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	164	GLY	0	-0.017	-0.003	34.759	0.000	0.000	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.026	-0.024	38.524	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	166	ASP	-1	-0.777	-0.879	36.099	0.082	0.082	0.000	0.000	0.000	0.000
159	A	167	TRP	0	0.079	0.040	32.574	0.004	0.004	0.000	0.000	0.000	0.000
160	A	168	CYS	0	-0.048	-0.017	30.361	0.001	0.001	0.000	0.000	0.000	0.000
161	A	169	ILE	0	0.082	0.058	24.675	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	PRO	0	0.004	-0.001	23.220	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	171	LYS	1	0.932	0.963	22.776	-0.175	-0.175	0.000	0.000	0.000	0.000
164	A	172	GLY	0	0.014	0.008	18.898	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	173	ILE	0	0.066	0.027	16.394	0.023	0.023	0.000	0.000	0.000	0.000
166	A	174	THR	0	-0.047	-0.005	19.386	-0.039	-0.039	0.000	0.000	0.000	0.000
167	A	175	PRO	0	-0.004	-0.012	22.631	0.016	0.016	0.000	0.000	0.000	0.000
168	A	176	THR	0	-0.007	-0.005	23.988	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	177	THR	0	-0.014	-0.049	26.303	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	178	HIS	0	0.061	0.056	29.278	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	179	ILE	0	0.022	0.026	25.994	0.013	0.013	0.000	0.000	0.000	0.000
172	A	180	ILE	0	-0.066	-0.039	28.547	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	181	LYS	1	0.792	0.873	29.400	-0.059	-0.059	0.000	0.000	0.000	0.000
174	A	182	LEU	0	0.029	0.006	30.282	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.036	-0.022	33.342	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.008	0.004	33.204	0.006	0.006	0.000	0.000	0.000	0.000
177	A	185	GLY	0	-0.018	0.002	34.772	0.004	0.004	0.000	0.000	0.000	0.000
178	A	186	GLU	-1	-0.820	-0.879	37.431	0.053	0.053	0.000	0.000	0.000	0.000
179	A	187	ILE	0	0.043	0.032	34.702	0.003	0.003	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.828	0.871	37.899	-0.061	-0.061	0.000	0.000	0.000	0.000
181	A	189	GLN	0	-0.013	-0.016	38.946	0.001	0.001	0.000	0.000	0.000	0.000
182	A	190	PRO	0	-0.061	-0.030	41.104	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	ASN	0	-0.022	-0.013	43.882	0.002	0.002	0.000	0.000	0.000	0.000
184	A	192	ALA	0	0.015	0.022	44.987	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	193	THR	0	0.004	-0.006	42.351	0.002	0.002	0.000	0.000	0.000	0.000
186	A	194	LEU	0	-0.012	-0.004	38.931	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	195	ASP	-1	-0.810	-0.879	40.387	0.055	0.055	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.002	-0.007	36.951	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	197	SER	0	-0.051	-0.052	38.569	0.004	0.004	0.000	0.000	0.000	0.000
190	A	198	GLN	0	0.029	0.015	40.397	0.001	0.001	0.000	0.000	0.000	0.000
191	A	199	SER	0	0.032	0.011	35.941	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.009	0.006	36.188	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	201	ASP	-1	-0.743	-0.852	38.364	0.052	0.052	0.000	0.000	0.000	0.000
194	A	202	ASN	0	-0.011	-0.010	40.223	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.734	-0.862	34.577	0.057	0.057	0.000	0.000	0.000	0.000
196	A	204	TYR	0	-0.022	-0.001	38.956	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	205	TYR	0	0.047	0.017	40.660	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	206	CYS	0	-0.066	-0.035	40.278	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.025	-0.014	36.249	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	208	LEU	0	0.035	0.022	40.580	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.002	-0.002	43.983	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	210	ALA	0	-0.037	-0.026	41.432	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.864	0.911	41.732	-0.032	-0.032	0.000	0.000	0.000	0.000
204	A	212	GLU	-1	-0.871	-0.912	43.943	0.018	0.018	0.000	0.000	0.000	0.000
205	A	213	LEU	0	-0.092	-0.046	46.338	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	214	GLY	0	-0.033	-0.008	46.163	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.069	-0.030	41.533	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	216	ASN	0	0.003	-0.007	36.814	0.005	0.005	0.000	0.000	0.000	0.000
209	A	217	VAL	0	-0.015	-0.003	36.910	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	PRO	0	-0.024	-0.002	33.669	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.811	-0.877	36.458	0.034	0.034	0.000	0.000	0.000	0.000
212	A	220	ALA	0	0.004	-0.015	36.687	0.005	0.005	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.860	-0.914	37.710	0.061	0.061	0.000	0.000	0.000	0.000
214	A	222	ILE	0	0.000	0.001	38.108	0.005	0.005	0.000	0.000	0.000	0.000
215	A	223	ILE	0	-0.047	-0.021	34.295	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.863	0.902	38.850	-0.056	-0.056	0.000	0.000	0.000	0.000
217	A	225	ALA	0	0.018	0.022	37.109	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	GLY	0	0.016	0.022	39.060	0.003	0.003	0.000	0.000	0.000	0.000
219	A	227	ASN	0	-0.059	-0.031	40.269	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	228	VAL	0	-0.074	-0.038	34.990	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	ARG	1	0.762	0.833	38.347	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	230	ALA	0	-0.030	-0.031	34.238	0.002	0.002	0.000	0.000	0.000	0.000
223	A	231	LEU	0	0.012	0.018	34.969	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	232	ALA	0	-0.006	0.003	33.377	0.008	0.008	0.000	0.000	0.000	0.000
225	A	233	VAL	0	0.033	-0.004	32.130	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	234	GLU	-1	-0.959	-0.975	31.989	0.057	0.057	0.000	0.000	0.000	0.000
227	A	235	ARG	1	0.757	0.843	22.980	-0.113	-0.113	0.000	0.000	0.000	0.000
228	A	236	PHE	0	0.045	0.018	29.434	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	237	ASP	-1	-0.750	-0.832	24.873	0.068	0.068	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.784	0.867	22.068	-0.095	-0.095	0.000	0.000	0.000	0.000
231	A	239	ARG	1	0.948	0.972	28.498	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	240	TRP	0	0.026	0.026	30.687	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	241	ASN	0	0.052	0.032	32.317	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	242	ALA	0	0.032	-0.008	33.968	0.003	0.003	0.000	0.000	0.000	0.000
235	A	243	ARG	1	0.926	0.957	35.821	-0.036	-0.036	0.000	0.000	0.000	0.000
236	A	244	ARG	1	0.942	0.989	34.573	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	245	THR	0	0.026	0.008	32.628	0.003	0.003	0.000	0.000	0.000	0.000
238	A	246	VAL	0	-0.014	-0.010	27.519	0.006	0.006	0.000	0.000	0.000	0.000
239	A	247	LEU	0	0.002	0.009	27.362	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	248	LEU	0	-0.018	-0.012	26.026	0.006	0.006	0.000	0.000	0.000	0.000
241	A	249	ARG	1	0.820	0.900	20.339	-0.150	-0.150	0.000	0.000	0.000	0.000
242	A	250	LEU	0	-0.069	-0.028	24.890	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	251	PRO	0	-0.022	-0.023	23.117	0.006	0.006	0.000	0.000	0.000	0.000
244	A	252	GLN	0	0.052	0.016	23.250	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	253	GLU	-1	-0.716	-0.791	22.309	-0.065	-0.065	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.779	-0.864	23.433	0.014	0.014	0.000	0.000	0.000	0.000
247	A	255	MET	0	0.029	0.000	25.102	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	256	CYS	0	-0.020	0.011	23.208	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	257	GLN	0	-0.024	-0.012	18.569	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	258	THR	0	-0.028	-0.022	22.142	-0.019	-0.019	0.000	0.000	0.000	0.000
251	A	259	PHE	0	-0.061	-0.048	24.760	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	260	GLY	0	0.025	0.013	21.267	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	261	LEU	0	-0.070	-0.023	21.555	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	262	PRO	0	0.041	0.022	20.246	0.005	0.005	0.000	0.000	0.000	0.000
255	A	263	SER	0	0.065	0.018	20.064	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	264	SER	0	-0.020	-0.012	22.369	0.005	0.005	0.000	0.000	0.000	0.000
257	A	265	VAL	0	-0.039	-0.015	24.222	0.000	0.000	0.000	0.000	0.000	0.000
258	A	266	LYS	1	0.837	0.902	25.920	-0.067	-0.067	0.000	0.000	0.000	0.000
259	A	267	TYR	0	-0.037	-0.042	27.689	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	268	GLU	-1	-0.744	-0.859	31.245	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	269	SER	0	-0.076	-0.049	33.555	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	270	ASP	-1	-0.834	-0.896	30.107	0.018	0.018	0.000	0.000	0.000	0.000
263	A	271	GLY	0	-0.036	-0.016	30.315	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	272	GLY	0	0.009	0.017	29.397	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	273	PRO	0	-0.088	-0.048	28.836	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	274	GLY	0	0.097	0.036	31.876	0.005	0.005	0.000	0.000	0.000	0.000
267	A	275	ILE	0	0.014	-0.015	35.302	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	276	ALA	0	-0.023	-0.018	37.888	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	277	ARG	1	0.913	0.974	27.926	0.052	0.052	0.000	0.000	0.000	0.000
270	A	278	ILE	0	0.079	0.039	32.092	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	279	MET	0	-0.015	0.010	34.387	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	280	ALA	0	-0.028	-0.022	36.130	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	281	PHE	0	0.048	0.023	29.105	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	282	LEU	0	0.018	0.012	33.996	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	283	MET	0	-0.093	-0.047	35.932	0.002	0.002	0.000	0.000	0.000	0.000
276	A	284	GLY	0	-0.016	0.000	34.764	0.000	0.000	0.000	0.000	0.000	0.000
277	A	285	SER	0	-0.058	-0.040	34.432	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	286	SER	0	-0.019	-0.023	34.719	0.002	0.002	0.000	0.000	0.000	0.000
279	A	287	GLU	-1	-0.846	-0.909	36.843	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	288	ALA	0	0.018	0.024	38.765	0.003	0.003	0.000	0.000	0.000	0.000
281	A	289	LEU	0	-0.046	-0.023	39.628	0.002	0.002	0.000	0.000	0.000	0.000
282	A	290	LYS	1	0.921	0.934	41.140	0.008	0.008	0.000	0.000	0.000	0.000
283	A	291	ASP	-1	-0.718	-0.812	36.032	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	292	ARG	1	0.857	0.913	39.164	0.024	0.024	0.000	0.000	0.000	0.000
285	A	293	TYR	0	-0.075	-0.065	40.684	0.002	0.002	0.000	0.000	0.000	0.000
286	A	294	ASP	-1	-0.859	-0.934	40.103	0.004	0.004	0.000	0.000	0.000	0.000
287	A	295	PHE	0	-0.030	-0.014	35.071	0.002	0.002	0.000	0.000	0.000	0.000
288	A	296	MET	0	-0.015	-0.024	39.448	0.002	0.002	0.000	0.000	0.000	0.000
289	A	297	LYS	1	0.887	0.941	42.665	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	298	PHE	0	0.056	0.018	37.018	0.002	0.002	0.000	0.000	0.000	0.000
291	A	299	GLN	0	-0.046	-0.019	37.735	0.004	0.004	0.000	0.000	0.000	0.000
292	A	300	VAL	0	-0.046	-0.026	41.976	0.001	0.001	0.000	0.000	0.000	0.000
293	A	301	PHE	0	0.026	0.017	41.225	0.001	0.001	0.000	0.000	0.000	0.000
294	A	302	GLN	0	0.017	-0.006	37.833	0.004	0.004	0.000	0.000	0.000	0.000
295	A	303	TRP	0	-0.065	-0.035	42.327	0.001	0.001	0.000	0.000	0.000	0.000
296	A	304	LEU	0	-0.011	-0.016	45.206	0.001	0.001	0.000	0.000	0.000	0.000
297	A	305	ILE	0	0.022	0.015	41.374	0.001	0.001	0.000	0.000	0.000	0.000
298	A	306	GLY	0	0.031	0.038	44.419	0.002	0.002	0.000	0.000	0.000	0.000
299	A	307	ALA	0	0.015	0.022	39.181	0.003	0.003	0.000	0.000	0.000	0.000
300	A	308	THR	0	-0.030	-0.036	39.069	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	309	ASP	-1	-0.726	-0.841	32.935	0.040	0.040	0.000	0.000	0.000	0.000
302	A	310	GLY	0	0.039	0.046	33.604	0.002	0.002	0.000	0.000	0.000	0.000
303	A	311	HIS	0	-0.034	-0.052	28.433	-0.015	-0.015	0.000	0.000	0.000	0.000
304	A	312	ALA	0	-0.019	-0.027	28.218	0.000	0.000	0.000	0.000	0.000	0.000
305	A	313	LYS	1	0.771	0.855	21.672	-0.052	-0.052	0.000	0.000	0.000	0.000
306	A	314	ASN	0	0.001	0.009	27.297	0.009	0.009	0.000	0.000	0.000	0.000
307	A	315	PHE	0	-0.012	0.001	29.614	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	316	SER	0	0.036	0.012	26.445	0.001	0.001	0.000	0.000	0.000	0.000
309	A	317	VAL	0	-0.039	-0.002	27.430	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	318	PHE	0	0.005	0.005	27.301	0.001	0.001	0.000	0.000	0.000	0.000
311	A	319	ILE	0	0.000	0.015	22.954	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	320	GLN	0	0.000	-0.015	27.010	0.002	0.002	0.000	0.000	0.000	0.000
313	A	321	ALA	0	0.011	-0.009	28.270	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	322	GLY	0	0.008	0.005	28.238	0.004	0.004	0.000	0.000	0.000	0.000
315	A	323	GLY	0	-0.017	-0.017	27.067	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	324	SER	0	-0.032	-0.005	27.905	0.002	0.002	0.000	0.000	0.000	0.000
317	A	325	TYR	0	-0.005	-0.011	29.237	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	326	ARG	1	0.898	0.952	31.090	0.007	0.007	0.000	0.000	0.000	0.000
319	A	327	LEU	0	-0.023	-0.012	31.866	0.001	0.001	0.000	0.000	0.000	0.000
320	A	328	THR	0	-0.054	-0.011	28.988	0.000	0.000	0.000	0.000	0.000	0.000
321	A	329	PRO	0	-0.048	-0.027	32.456	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	330	PHE	0	0.030	0.012	33.214	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	331	TYR	0	-0.021	-0.042	28.130	0.003	0.003	0.000	0.000	0.000	0.000
324	A	332	ASP	-1	-0.819	-0.906	30.066	0.065	0.065	0.000	0.000	0.000	0.000
325	A	333	ILE	0	-0.036	0.011	33.143	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	334	ILE	0	0.042	0.011	34.945	0.002	0.002	0.000	0.000	0.000	0.000
327	A	335	SER	0	-0.019	-0.027	38.421	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	336	ALA	0	0.022	-0.017	41.162	0.003	0.003	0.000	0.000	0.000	0.000
329	A	337	PHE	0	-0.010	-0.012	42.501	0.000	0.000	0.000	0.000	0.000	0.000
330	A	338	PRO	0	-0.041	-0.023	43.740	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	339	VAL	0	-0.026	0.008	41.522	0.001	0.001	0.000	0.000	0.000	0.000
332	A	340	LEU	0	-0.078	-0.024	44.840	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	341	GLY	0	0.049	0.014	48.139	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	GLY	0	-0.043	-0.005	50.472	0.001	0.001	0.000	0.000	0.000	0.000
335	A	343	THR	0	-0.025	-0.027	51.164	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	344	GLY	0	0.016	0.015	47.891	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	ILE	0	-0.006	0.010	43.944	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	346	HIS	0	0.069	0.026	47.211	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	347	ILE	0	0.047	0.025	47.902	0.000	0.000	0.000	0.000	0.000	0.000
340	A	348	SER	0	-0.102	-0.060	48.329	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	349	ASP	-1	-0.896	-0.953	45.270	0.020	0.020	0.000	0.000	0.000	0.000
342	A	350	LEU	0	-0.022	0.013	43.280	0.001	0.001	0.000	0.000	0.000	0.000
343	A	351	LYS	1	0.906	0.930	41.338	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	352	LEU	0	0.021	0.009	40.471	0.002	0.002	0.000	0.000	0.000	0.000
345	A	353	ALA	0	0.024	0.025	34.879	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	354	MET	0	-0.049	-0.004	32.944	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	355	GLY	0	-0.035	-0.019	37.818	0.001	0.001	0.000	0.000	0.000	0.000
348	A	356	LEU	0	-0.001	0.002	41.155	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	357	ASN	0	-0.012	-0.022	41.461	0.000	0.000	0.000	0.000	0.000	0.000
350	A	358	ALA	0	0.042	0.022	44.411	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	359	SER	0	-0.007	-0.022	48.180	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	360	LYS	1	0.955	0.970	49.035	0.009	0.009	0.000	0.000	0.000	0.000
353	A	361	GLY	0	0.057	0.039	45.867	0.000	0.000	0.000	0.000	0.000	0.000
354	A	362	LYS	1	0.765	0.880	38.840	0.011	0.011	0.000	0.000	0.000	0.000
355	A	363	LYS	1	0.931	0.980	44.251	0.000	0.000	0.000	0.000	0.000	0.000
356	A	364	THR	0	0.078	0.031	40.750	0.000	0.000	0.000	0.000	0.000	0.000
357	A	365	ALA	0	-0.027	-0.005	43.759	0.002	0.002	0.000	0.000	0.000	0.000
358	A	366	ILE	0	0.124	0.064	42.924	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	367	ASP	-1	-0.729	-0.823	47.045	0.012	0.012	0.000	0.000	0.000	0.000
360	A	368	LYS	1	0.866	0.925	49.697	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	369	ILE	0	-0.048	-0.002	45.884	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	370	TYR	0	-0.015	-0.013	50.251	0.001	0.001	0.000	0.000	0.000	0.000
363	A	371	PRO	0	0.133	0.060	51.542	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	372	ARG	1	1.001	1.004	52.213	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	373	HIS	0	-0.031	-0.012	48.896	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	374	PHE	0	0.076	0.046	44.752	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	375	LEU	0	0.048	0.030	48.635	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	376	ALA	0	-0.044	-0.018	50.534	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	377	THR	0	-0.013	-0.030	44.175	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	378	ALA	0	0.033	0.013	46.205	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	379	LYS	1	0.971	0.992	47.426	0.012	0.012	0.000	0.000	0.000	0.000
372	A	380	VAL	0	-0.069	-0.029	44.953	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	381	LEU	0	-0.041	0.001	41.195	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	382	ARG	1	0.918	0.957	44.092	0.023	0.023	0.000	0.000	0.000	0.000
375	A	383	PHE	0	0.018	0.018	44.812	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	384	PRO	0	0.012	-0.011	46.606	0.001	0.001	0.000	0.000	0.000	0.000
377	A	385	GLU	-1	-0.823	-0.900	50.107	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	386	VAL	0	0.009	0.002	52.461	0.001	0.001	0.000	0.000	0.000	0.000
379	A	387	GLN	0	0.039	0.015	47.436	0.001	0.001	0.000	0.000	0.000	0.000
380	A	388	MET	0	-0.015	0.010	47.226	0.001	0.001	0.000	0.000	0.000	0.000
381	A	389	HIS	0	0.014	0.008	50.262	0.002	0.002	0.000	0.000	0.000	0.000
382	A	390	GLU	-1	-0.908	-0.917	51.004	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	391	ILE	0	0.009	0.003	46.278	0.001	0.001	0.000	0.000	0.000	0.000
384	A	392	LEU	0	-0.037	-0.021	50.180	0.002	0.002	0.000	0.000	0.000	0.000
385	A	393	SER	0	0.027	0.015	52.225	0.002	0.002	0.000	0.000	0.000	0.000
386	A	394	ASP	-1	-0.862	-0.910	50.490	0.008	0.008	0.000	0.000	0.000	0.000
387	A	395	PHE	0	0.051	0.016	45.951	0.001	0.001	0.000	0.000	0.000	0.000
388	A	396	ALA	0	-0.048	-0.025	52.190	0.001	0.001	0.000	0.000	0.000	0.000
389	A	397	ARG	1	0.862	0.929	55.689	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	398	MET	0	0.037	0.024	52.788	0.001	0.001	0.000	0.000	0.000	0.000
391	A	399	ILE	0	-0.030	0.007	49.488	0.001	0.001	0.000	0.000	0.000	0.000
392	A	400	PRO	0	0.015	-0.005	53.243	0.001	0.001	0.000	0.000	0.000	0.000
393	A	401	ALA	0	0.042	0.029	55.789	0.001	0.001	0.000	0.000	0.000	0.000
394	A	402	ALA	0	0.042	0.029	50.431	0.001	0.001	0.000	0.000	0.000	0.000
395	A	403	LEU	0	-0.032	-0.020	50.069	0.002	0.002	0.000	0.000	0.000	0.000
396	A	404	ASP	-1	-0.839	-0.918	52.330	0.021	0.021	0.000	0.000	0.000	0.000
397	A	405	ASN	0	-0.081	-0.050	52.616	0.001	0.001	0.000	0.000	0.000	0.000
398	A	406	VAL	0	-0.010	0.000	47.448	0.001	0.001	0.000	0.000	0.000	0.000
399	A	407	LYS	1	0.834	0.911	50.222	-0.021	-0.021	0.000	0.000	0.000	0.000
400	A	408	THR	0	-0.070	-0.043	52.073	0.001	0.001	0.000	0.000	0.000	0.000
401	A	409	SER	0	-0.092	-0.045	49.259	0.001	0.001	0.000	0.000	0.000	0.000
402	A	410	LEU	0	-0.052	-0.013	47.009	0.002	0.002	0.000	0.000	0.000	0.000
403	A	411	PRO	0	-0.004	-0.002	45.601	0.000	0.000	0.000	0.000	0.000	0.000
404	A	412	THR	0	0.022	-0.007	48.861	0.000	0.000	0.000	0.000	0.000	0.000
405	A	413	ASP	-1	-0.841	-0.886	46.798	0.051	0.051	0.000	0.000	0.000	0.000
406	A	414	PHE	0	0.011	0.010	44.367	0.002	0.002	0.000	0.000	0.000	0.000
407	A	415	PRO	0	0.017	0.014	45.509	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	416	GLU	-1	-0.856	-0.939	48.815	0.030	0.030	0.000	0.000	0.000	0.000
409	A	417	ASN	0	-0.016	-0.019	47.274	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	418	VAL	0	0.022	0.022	44.768	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	419	VAL	0	0.036	0.026	47.780	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	420	THR	0	-0.001	-0.003	49.995	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	421	ALA	0	-0.010	0.013	48.574	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	422	VAL	0	0.025	0.010	45.725	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	423	GLU	-1	-0.810	-0.904	48.783	0.022	0.022	0.000	0.000	0.000	0.000
416	A	424	SER	0	-0.048	-0.038	51.997	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	425	ASN	0	-0.055	-0.046	49.926	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	426	VAL	0	0.040	0.031	48.381	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	427	LEU	0	0.010	0.009	51.025	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	428	ARG	1	0.821	0.892	52.860	-0.016	-0.016	0.000	0.000	0.000	0.000
421	A	429	LEU	0	-0.062	-0.033	49.137	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	430	HIS	0	0.008	-0.007	53.229	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	431	GLY	0	0.033	0.025	54.459	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	432	ARG	1	0.694	0.812	52.444	-0.011	-0.011	0.000	0.000	0.000	0.000
425	A	433	LEU	0	-0.004	0.006	51.791	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	434	SER	0	0.019	0.012	56.309	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	435	ARG	1	0.891	0.949	59.361	-0.008	-0.008	0.000	0.000	0.000	0.000
428	A	436	GLU	-1	-0.960	-0.976	57.349	0.000	0.000	0.000	0.000	0.000	0.000
429	A	437	TYR	0	-0.054	-0.053	55.275	-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)