FMO DATABASE

FMODB ID: 2NGKR

Calculation Name: 3TCH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TCH

Chain ID: A

ChEMBL ID:

UniProt ID: P23843

Base Structure: X-ray

Registration Date: 2023-09-23

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	516
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10681108.123948
FMO2-HF: Nuclear repulsion	10478167.790008
FMO2-HF: Total energy	-202940.33394
FMO2-MP2: Total energy	-203540.576578

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:27:ALA)

Summations of interaction energy for fragment #1(A:27:ALA)

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.
-16.382	-30.931	47.458	-18.34	-14.569	-0.104

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.044

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	29	VAL	0	-0.033	-0.014	3.458	-0.182	1.347	0.020	-0.613	-0.937	0.002
4	A	30	PRO	0	-0.004	0.006	4.885	0.016	0.065	-0.001	-0.004	-0.044	0.000
5	A	31	ALA	0	0.031	-0.001	8.346	-0.050	-0.050	0.000	0.000	0.000	0.000
6	A	32	GLY	0	-0.009	-0.006	11.487	0.039	0.039	0.000	0.000	0.000	0.000
7	A	33	VAL	0	-0.010	0.013	8.092	0.024	0.024	0.000	0.000	0.000	0.000
8	A	34	THR	0	-0.018	-0.002	10.685	-0.047	-0.047	0.000	0.000	0.000	0.000
9	A	35	LEU	0	0.014	0.003	5.994	0.039	0.039	0.000	0.000	0.000	0.000
10	A	36	ALA	0	-0.037	-0.032	10.053	0.043	0.043	0.000	0.000	0.000	0.000
11	A	37	GLU	-1	-0.838	-0.905	11.401	-0.320	-0.320	0.000	0.000	0.000	0.000
12	A	38	LYS	1	0.914	0.968	13.333	0.273	0.273	0.000	0.000	0.000	0.000
13	A	39	GLN	0	0.007	-0.007	7.826	-0.037	-0.037	0.000	0.000	0.000	0.000
14	A	40	THR	0	0.003	-0.007	10.323	-0.056	-0.056	0.000	0.000	0.000	0.000
15	A	41	LEU	0	0.011	0.013	8.733	0.016	0.016	0.000	0.000	0.000	0.000
16	A	42	VAL	0	0.008	0.015	11.932	0.004	0.004	0.000	0.000	0.000	0.000
17	A	43	ARG	1	0.951	0.977	10.615	0.097	0.097	0.000	0.000	0.000	0.000
18	A	44	ASN	0	-0.058	-0.047	15.599	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	45	ASN	0	-0.014	-0.025	17.888	0.018	0.018	0.000	0.000	0.000	0.000
20	A	46	GLY	0	-0.022	-0.001	19.484	0.013	0.013	0.000	0.000	0.000	0.000
21	A	47	SER	0	-0.059	-0.037	23.032	0.005	0.005	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.824	-0.927	23.529	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	49	VAL	0	-0.038	-0.010	20.829	0.007	0.007	0.000	0.000	0.000	0.000
24	A	50	GLN	0	0.020	0.004	24.242	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	51	SER	0	-0.018	-0.015	24.979	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	52	LEU	0	0.007	-0.002	19.288	0.000	0.000	0.000	0.000	0.000	0.000
27	A	53	ASP	-1	-0.771	-0.845	20.880	0.044	0.044	0.000	0.000	0.000	0.000
28	A	54	PRO	0	0.058	0.016	19.374	0.001	0.001	0.000	0.000	0.000	0.000
29	A	55	HIS	0	-0.015	0.002	21.800	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	56	LYS	1	0.848	0.908	25.039	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	57	ILE	0	-0.051	0.000	20.201	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.927	-0.975	24.409	0.058	0.058	0.000	0.000	0.000	0.000
33	A	59	GLY	0	0.009	0.016	23.859	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	60	VAL	0	0.016	0.004	18.860	0.004	0.004	0.000	0.000	0.000	0.000
35	A	61	PRO	0	0.011	0.013	19.138	0.003	0.003	0.000	0.000	0.000	0.000
36	A	62	GLU	-1	-0.683	-0.854	19.127	0.018	0.018	0.000	0.000	0.000	0.000
37	A	63	SER	0	0.004	-0.008	17.904	0.002	0.002	0.000	0.000	0.000	0.000
38	A	64	ASN	0	-0.052	-0.035	14.822	0.050	0.050	0.000	0.000	0.000	0.000
39	A	65	ILE	0	0.008	0.014	13.867	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	66	SER	0	0.016	0.005	14.747	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.827	0.912	11.590	-0.226	-0.226	0.000	0.000	0.000	0.000
42	A	68	ASP	-1	-0.760	-0.831	9.525	-0.143	-0.143	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.045	-0.010	11.256	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	70	PHE	0	-0.007	-0.018	14.035	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	71	GLU	-1	-0.754	-0.848	9.486	0.758	0.758	0.000	0.000	0.000	0.000
46	A	72	GLY	0	0.085	0.044	13.624	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	73	LEU	0	-0.003	0.004	14.970	0.049	0.049	0.000	0.000	0.000	0.000
48	A	74	LEU	0	-0.021	-0.004	14.481	0.036	0.036	0.000	0.000	0.000	0.000
49	A	75	VAL	0	-0.032	-0.022	9.153	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	76	SER	0	0.011	0.006	11.785	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	77	ASP	-1	-0.818	-0.917	8.473	0.960	0.960	0.000	0.000	0.000	0.000
52	A	78	LEU	0	-0.003	-0.019	4.793	-0.192	-0.143	-0.001	-0.003	-0.045	0.000
53	A	79	ASP	-1	-0.894	-0.945	8.693	0.291	0.291	0.000	0.000	0.000	0.000
54	A	80	GLY	0	-0.018	-0.012	11.655	-0.092	-0.092	0.000	0.000	0.000	0.000
55	A	81	HIS	1	0.718	0.858	13.092	-0.507	-0.507	0.000	0.000	0.000	0.000
56	A	82	PRO	0	-0.009	0.002	13.003	0.098	0.098	0.000	0.000	0.000	0.000
57	A	83	ALA	0	0.009	0.012	11.076	0.005	0.005	0.000	0.000	0.000	0.000
58	A	84	PRO	0	0.017	-0.004	11.838	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	85	GLY	0	0.015	0.040	11.103	0.199	0.199	0.000	0.000	0.000	0.000
60	A	86	VAL	0	0.019	0.005	12.614	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	87	ALA	0	-0.031	-0.010	15.078	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	88	GLU	-1	-0.881	-0.945	15.158	0.317	0.317	0.000	0.000	0.000	0.000
63	A	89	SER	0	-0.036	-0.021	16.217	0.012	0.012	0.000	0.000	0.000	0.000
64	A	90	TRP	0	0.028	0.003	15.771	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	91	ASP	-1	-0.880	-0.901	22.118	0.162	0.162	0.000	0.000	0.000	0.000
66	A	92	ASN	0	0.008	-0.008	25.486	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	93	LYS	1	0.958	0.989	28.578	-0.103	-0.103	0.000	0.000	0.000	0.000
68	A	94	ASP	-1	-0.871	-0.948	32.353	0.093	0.093	0.000	0.000	0.000	0.000
69	A	95	ALA	0	-0.001	0.007	30.048	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	96	LYS	1	0.893	0.947	31.073	-0.084	-0.084	0.000	0.000	0.000	0.000
71	A	97	VAL	0	-0.018	0.008	31.247	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	98	TRP	0	-0.015	-0.012	24.126	0.013	0.013	0.000	0.000	0.000	0.000
73	A	99	THR	0	-0.004	-0.010	26.388	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	100	PHE	0	-0.034	-0.030	20.534	0.020	0.020	0.000	0.000	0.000	0.000
75	A	101	HIS	0	-0.010	-0.017	21.231	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	102	LEU	0	-0.005	-0.005	18.929	0.039	0.039	0.000	0.000	0.000	0.000
77	A	103	ARG	1	0.879	0.956	12.856	-0.510	-0.510	0.000	0.000	0.000	0.000
78	A	104	LYS	1	0.839	0.892	17.674	-0.180	-0.180	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.928	-0.961	14.448	0.164	0.164	0.000	0.000	0.000	0.000
80	A	106	ALA	0	-0.022	0.001	14.958	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	107	LYS	1	0.920	0.956	15.198	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	108	TRP	0	0.065	0.033	15.581	0.008	0.008	0.000	0.000	0.000	0.000
83	A	109	SER	0	-0.004	0.006	16.678	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	110	ASP	-1	-0.878	-0.912	17.759	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	111	GLY	0	-0.054	-0.032	19.393	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	112	THR	0	-0.090	-0.063	20.391	0.013	0.013	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.008	-0.013	20.263	0.002	0.002	0.000	0.000	0.000	0.000
88	A	114	VAL	0	-0.029	0.008	16.914	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	115	THR	0	-0.019	-0.027	20.081	0.011	0.011	0.000	0.000	0.000	0.000
90	A	116	ALA	0	0.015	-0.010	22.831	0.008	0.008	0.000	0.000	0.000	0.000
91	A	117	GLN	0	0.045	0.010	24.523	0.002	0.002	0.000	0.000	0.000	0.000
92	A	118	ASP	-1	-0.811	-0.883	22.468	0.066	0.066	0.000	0.000	0.000	0.000
93	A	119	PHE	0	0.010	0.010	17.866	0.002	0.002	0.000	0.000	0.000	0.000
94	A	120	VAL	0	-0.002	0.016	23.952	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	121	TYR	0	-0.051	-0.031	26.526	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	122	SER	0	0.001	-0.018	23.721	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	123	TRP	0	-0.013	-0.033	22.004	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	124	GLN	0	0.009	0.008	26.882	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	125	ARG	1	0.808	0.870	26.046	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	126	SER	0	-0.027	-0.008	25.404	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	127	VAL	0	0.000	-0.005	28.045	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	128	ASP	-1	-0.819	-0.893	31.237	0.040	0.040	0.000	0.000	0.000	0.000
103	A	129	PRO	0	0.031	0.018	33.486	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	130	ASN	0	-0.124	-0.080	35.822	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	131	THR	0	-0.060	-0.034	29.202	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.057	-0.013	31.875	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	133	SER	0	0.041	0.029	27.352	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	134	PRO	0	0.016	0.013	27.687	0.002	0.002	0.000	0.000	0.000	0.000
109	A	135	TYR	0	-0.015	-0.012	23.706	0.005	0.005	0.000	0.000	0.000	0.000
110	A	136	ALA	0	0.009	0.020	27.604	0.008	0.008	0.000	0.000	0.000	0.000
111	A	137	SER	0	0.018	-0.013	30.037	0.003	0.003	0.000	0.000	0.000	0.000
112	A	138	TYR	0	-0.042	-0.017	21.837	0.002	0.002	0.000	0.000	0.000	0.000
113	A	139	LEU	0	0.045	-0.001	24.519	0.008	0.008	0.000	0.000	0.000	0.000
114	A	140	GLN	0	-0.053	-0.030	27.796	0.002	0.002	0.000	0.000	0.000	0.000
115	A	141	TYR	0	-0.112	-0.074	26.671	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	142	GLY	0	-0.006	-0.017	28.288	0.005	0.005	0.000	0.000	0.000	0.000
117	A	143	HIS	1	0.875	0.947	29.050	-0.094	-0.094	0.000	0.000	0.000	0.000
118	A	144	ILE	0	0.032	0.035	27.404	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	145	ALA	0	0.006	-0.013	31.890	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	146	GLY	0	0.052	0.013	34.908	0.000	0.000	0.000	0.000	0.000	0.000
121	A	147	ILE	0	0.004	0.003	30.830	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	148	ASP	-1	-0.854	-0.913	35.021	0.070	0.070	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.882	-0.962	37.650	0.044	0.044	0.000	0.000	0.000	0.000
124	A	150	ILE	0	-0.061	-0.011	34.773	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	151	LEU	0	-0.021	0.000	32.319	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	152	GLU	-1	-0.881	-0.920	36.336	0.044	0.044	0.000	0.000	0.000	0.000
127	A	153	GLY	0	-0.017	-0.006	39.116	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	154	LYS	1	0.739	0.864	40.627	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	155	LYS	1	0.873	0.948	40.148	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	156	PRO	0	-0.011	0.006	39.451	0.001	0.001	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.070	0.019	33.282	0.003	0.003	0.000	0.000	0.000	0.000
132	A	158	THR	0	-0.033	-0.019	34.524	0.003	0.003	0.000	0.000	0.000	0.000
133	A	159	ASP	-1	-0.899	-0.954	36.165	0.050	0.050	0.000	0.000	0.000	0.000
134	A	160	LEU	0	-0.050	-0.010	29.757	0.003	0.003	0.000	0.000	0.000	0.000
135	A	161	GLY	0	0.018	0.021	33.321	0.000	0.000	0.000	0.000	0.000	0.000
136	A	162	VAL	0	-0.052	-0.036	27.011	0.010	0.010	0.000	0.000	0.000	0.000
137	A	163	LYS	1	0.819	0.892	29.761	-0.092	-0.092	0.000	0.000	0.000	0.000
138	A	164	ALA	0	0.026	0.010	28.315	0.010	0.010	0.000	0.000	0.000	0.000
139	A	165	ILE	0	-0.065	-0.023	28.960	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	166	ASP	-1	-0.799	-0.892	27.314	0.091	0.091	0.000	0.000	0.000	0.000
141	A	167	ASP	-1	-0.888	-0.954	25.702	0.069	0.069	0.000	0.000	0.000	0.000
142	A	168	HIS	0	-0.073	-0.029	22.547	0.005	0.005	0.000	0.000	0.000	0.000
143	A	169	THR	0	-0.035	-0.028	23.336	0.023	0.023	0.000	0.000	0.000	0.000
144	A	170	LEU	0	-0.027	-0.009	23.399	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	171	GLU	-1	-0.798	-0.885	25.904	0.103	0.103	0.000	0.000	0.000	0.000
146	A	172	VAL	0	0.002	-0.002	25.805	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	173	THR	0	-0.040	-0.017	29.055	0.002	0.002	0.000	0.000	0.000	0.000
148	A	174	LEU	0	-0.005	0.005	28.906	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	175	SER	0	0.002	-0.017	33.051	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	176	GLU	-1	-0.993	-1.011	34.795	0.081	0.081	0.000	0.000	0.000	0.000
151	A	177	PRO	0	0.015	0.002	33.369	0.005	0.005	0.000	0.000	0.000	0.000
152	A	178	VAL	0	0.018	0.016	28.039	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	179	PRO	0	0.020	-0.001	28.429	0.010	0.010	0.000	0.000	0.000	0.000
154	A	180	TYR	0	0.021	0.005	24.540	0.013	0.013	0.000	0.000	0.000	0.000
155	A	181	PHE	0	0.049	0.030	24.001	0.016	0.016	0.000	0.000	0.000	0.000
156	A	182	TYR	0	0.045	0.006	19.311	0.012	0.012	0.000	0.000	0.000	0.000
157	A	183	LYS	1	0.799	0.877	19.439	-0.231	-0.231	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.049	-0.009	19.672	0.015	0.015	0.000	0.000	0.000	0.000
159	A	185	LEU	0	-0.002	0.004	19.259	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	186	VAL	0	-0.026	0.003	14.988	0.018	0.018	0.000	0.000	0.000	0.000
161	A	187	HIS	0	0.006	0.049	16.025	0.004	0.004	0.000	0.000	0.000	0.000
162	A	188	PRO	0	0.071	0.043	16.930	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	189	SER	0	0.002	-0.005	18.259	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.077	-0.055	19.559	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	191	SER	0	-0.015	-0.023	17.376	0.025	0.025	0.000	0.000	0.000	0.000
166	A	192	PRO	0	-0.053	-0.008	17.502	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	193	VAL	0	-0.014	-0.025	19.743	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	194	PRO	0	0.029	0.027	21.444	0.003	0.003	0.000	0.000	0.000	0.000
169	A	195	LYS	1	0.889	0.912	24.008	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	196	ALA	0	-0.003	-0.002	27.516	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	197	ALA	0	0.035	0.011	25.561	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	198	ILE	0	0.015	0.013	25.504	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	199	GLU	-1	-0.819	-0.892	28.823	0.025	0.025	0.000	0.000	0.000	0.000
174	A	200	LYS	1	0.871	0.958	30.764	0.018	0.018	0.000	0.000	0.000	0.000
175	A	201	PHE	0	-0.011	-0.024	27.948	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	202	GLY	0	0.049	0.039	31.540	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	203	GLU	-1	-0.939	-0.981	29.937	0.002	0.002	0.000	0.000	0.000	0.000
178	A	204	LYS	1	0.932	0.962	29.333	0.013	0.013	0.000	0.000	0.000	0.000
179	A	205	TRP	0	-0.035	-0.023	21.640	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	206	THR	0	0.038	0.016	22.950	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	207	GLN	0	0.005	0.000	23.489	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	208	PRO	0	0.038	0.007	22.652	0.001	0.001	0.000	0.000	0.000	0.000
183	A	209	GLY	0	-0.049	-0.018	23.391	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	210	ASN	0	-0.114	-0.060	25.386	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	211	ILE	0	-0.036	0.014	19.678	0.007	0.007	0.000	0.000	0.000	0.000
186	A	212	VAL	0	-0.024	-0.007	20.388	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	213	THR	0	-0.006	-0.019	15.107	0.012	0.012	0.000	0.000	0.000	0.000
188	A	214	ASN	0	0.070	0.012	14.956	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	215	GLY	0	-0.016	0.021	11.295	0.064	0.064	0.000	0.000	0.000	0.000
190	A	216	ALA	0	-0.014	-0.018	6.805	-0.052	-0.052	0.000	0.000	0.000	0.000
191	A	217	TYR	0	-0.045	-0.052	6.758	-0.289	-0.289	0.000	0.000	0.000	0.000
192	A	218	THR	0	-0.001	0.002	11.428	0.087	0.087	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.005	-0.006	15.237	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	220	LYS	1	0.789	0.898	18.071	0.173	0.173	0.000	0.000	0.000	0.000
195	A	221	ASP	-1	-0.822	-0.908	19.631	-0.131	-0.131	0.000	0.000	0.000	0.000
196	A	222	TRP	0	0.004	-0.014	21.014	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	223	VAL	0	-0.059	-0.009	23.596	0.007	0.007	0.000	0.000	0.000	0.000
198	A	224	VAL	0	0.046	0.014	25.740	0.000	0.000	0.000	0.000	0.000	0.000
199	A	225	ASN	0	-0.067	-0.030	27.201	0.002	0.002	0.000	0.000	0.000	0.000
200	A	226	GLU	-1	-0.869	-0.921	25.762	-0.079	-0.079	0.000	0.000	0.000	0.000
201	A	227	ARG	1	0.803	0.882	20.763	0.100	0.100	0.000	0.000	0.000	0.000
202	A	228	ILE	0	0.035	0.039	17.874	0.003	0.003	0.000	0.000	0.000	0.000
203	A	229	VAL	0	-0.047	-0.016	16.777	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	230	LEU	0	0.026	0.009	12.926	0.018	0.018	0.000	0.000	0.000	0.000
205	A	231	GLU	-1	-0.822	-0.917	13.414	-0.381	-0.381	0.000	0.000	0.000	0.000
206	A	232	ARG	1	0.837	0.917	7.264	1.333	1.333	0.000	0.000	0.000	0.000
207	A	233	SER	0	0.004	0.012	10.517	0.068	0.068	0.000	0.000	0.000	0.000
208	A	234	PRO	0	-0.035	-0.036	11.298	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	235	THR	0	-0.050	-0.033	12.928	0.002	0.002	0.000	0.000	0.000	0.000
210	A	236	TYR	0	-0.034	-0.010	6.216	0.141	0.141	0.000	0.000	0.000	0.000
211	A	237	TRP	0	0.045	0.000	9.558	-0.033	-0.033	0.000	0.000	0.000	0.000
212	A	238	ASN	0	0.010	0.008	5.538	-0.390	-0.390	0.000	0.000	0.000	0.000
213	A	239	ASN	0	0.050	0.033	5.751	-0.358	-0.358	0.000	0.000	0.000	0.000
214	A	240	ALA	0	-0.036	-0.013	6.681	-0.414	-0.414	0.000	0.000	0.000	0.000
215	A	241	LYS	1	0.858	0.921	2.457	-3.513	-1.673	0.513	-1.077	-1.276	0.002
216	A	242	THR	0	0.005	0.023	1.699	-4.559	-16.174	21.816	-6.902	-3.298	-0.042
217	A	243	VAL	0	-0.055	-0.029	2.283	0.440	0.821	1.147	-0.446	-1.082	-0.001
218	A	244	ILE	0	-0.010	0.008	4.532	0.546	0.620	-0.001	-0.012	-0.061	0.000
219	A	245	ASN	0	0.009	-0.001	6.882	-0.162	-0.162	0.000	0.000	0.000	0.000
220	A	246	GLN	0	-0.051	-0.028	10.232	0.080	0.080	0.000	0.000	0.000	0.000
221	A	247	VAL	0	-0.027	-0.008	10.412	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	248	THR	0	-0.010	-0.001	12.405	0.042	0.042	0.000	0.000	0.000	0.000
223	A	249	TYR	0	-0.030	-0.039	12.363	0.022	0.022	0.000	0.000	0.000	0.000
224	A	250	LEU	0	0.003	-0.008	17.393	0.005	0.005	0.000	0.000	0.000	0.000
225	A	251	PRO	0	0.046	0.040	20.762	0.010	0.010	0.000	0.000	0.000	0.000
226	A	252	ILE	0	-0.055	-0.032	23.297	0.006	0.006	0.000	0.000	0.000	0.000
227	A	253	ALA	0	0.094	0.047	24.882	0.004	0.004	0.000	0.000	0.000	0.000
228	A	254	SER	0	-0.077	-0.021	27.464	0.004	0.004	0.000	0.000	0.000	0.000
229	A	255	GLU	-1	-0.735	-0.863	26.173	0.014	0.014	0.000	0.000	0.000	0.000
230	A	256	VAL	0	0.000	-0.013	26.302	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	257	THR	0	-0.032	-0.023	27.285	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	258	ASP	-1	-0.717	-0.853	21.579	-0.032	-0.032	0.000	0.000	0.000	0.000
233	A	259	VAL	0	0.038	0.014	23.290	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	260	ASN	0	-0.039	-0.030	24.570	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	261	ARG	1	0.875	0.927	23.478	0.057	0.057	0.000	0.000	0.000	0.000
236	A	262	TYR	0	-0.014	-0.033	17.238	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	263	ARG	1	0.811	0.891	21.620	0.015	0.015	0.000	0.000	0.000	0.000
238	A	264	SER	0	-0.033	-0.014	24.188	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	265	GLY	0	-0.036	-0.017	20.964	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	266	GLU	-1	-0.886	-0.910	20.209	-0.094	-0.094	0.000	0.000	0.000	0.000
241	A	267	ILE	0	-0.034	-0.016	17.994	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	268	ASP	-1	-0.801	-0.916	13.457	-0.192	-0.192	0.000	0.000	0.000	0.000
243	A	269	MET	0	-0.038	-0.030	11.567	0.000	0.000	0.000	0.000	0.000	0.000
244	A	270	THR	0	-0.014	0.009	15.580	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	271	ASN	0	0.007	0.010	17.620	0.014	0.014	0.000	0.000	0.000	0.000
246	A	272	ASN	0	-0.049	-0.024	18.605	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	273	SER	0	-0.049	-0.059	20.435	0.011	0.011	0.000	0.000	0.000	0.000
248	A	274	MET	0	-0.019	-0.001	22.577	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	275	PRO	0	0.012	0.017	26.716	0.005	0.005	0.000	0.000	0.000	0.000
250	A	276	ILE	0	0.008	-0.010	29.529	0.000	0.000	0.000	0.000	0.000	0.000
251	A	277	GLU	-1	-0.914	-0.965	31.496	0.010	0.010	0.000	0.000	0.000	0.000
252	A	278	LEU	0	-0.014	-0.005	28.045	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	279	PHE	0	0.037	0.023	24.675	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	280	GLN	0	-0.019	-0.009	27.898	0.000	0.000	0.000	0.000	0.000	0.000
255	A	281	LYS	1	0.841	0.907	30.368	0.008	0.008	0.000	0.000	0.000	0.000
256	A	282	LEU	0	0.018	0.002	24.803	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	283	LYS	1	0.834	0.918	21.935	-0.046	-0.046	0.000	0.000	0.000	0.000
258	A	284	LYS	1	0.907	0.952	26.572	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	285	GLU	-1	-0.831	-0.879	27.782	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	286	ILE	0	0.007	0.009	22.039	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	287	PRO	0	0.022	0.011	22.365	0.004	0.004	0.000	0.000	0.000	0.000
262	A	288	ASP	-1	-0.916	-0.951	18.733	0.005	0.005	0.000	0.000	0.000	0.000
263	A	289	GLU	-1	-0.789	-0.865	17.777	-0.033	-0.033	0.000	0.000	0.000	0.000
264	A	290	VAL	0	-0.063	-0.027	18.558	0.003	0.003	0.000	0.000	0.000	0.000
265	A	291	HIS	0	0.019	0.010	14.980	0.026	0.026	0.000	0.000	0.000	0.000
266	A	292	VAL	0	-0.031	-0.031	18.660	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	293	ASP	-1	-0.787	-0.868	16.447	0.164	0.164	0.000	0.000	0.000	0.000
268	A	294	PRO	0	-0.028	-0.028	19.280	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	295	TYR	0	0.040	0.021	18.775	0.009	0.009	0.000	0.000	0.000	0.000
270	A	296	LEU	0	-0.024	0.022	20.891	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	297	CYS	0	-0.031	-0.024	23.408	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	298	THR	0	-0.014	-0.022	26.696	0.001	0.001	0.000	0.000	0.000	0.000
273	A	299	TYR	0	-0.059	-0.039	29.989	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	300	TYR	0	-0.013	-0.026	32.867	0.001	0.001	0.000	0.000	0.000	0.000
275	A	301	TYR	0	0.009	-0.003	36.209	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	302	GLU	-1	-0.743	-0.833	39.208	0.055	0.055	0.000	0.000	0.000	0.000
277	A	303	ILE	0	0.008	0.001	40.788	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	304	ASN	0	-0.024	-0.002	44.136	0.003	0.003	0.000	0.000	0.000	0.000
279	A	305	ASN	0	-0.055	-0.060	43.774	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	306	GLN	0	-0.011	-0.006	47.391	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	307	LYS	1	0.859	0.939	50.280	-0.032	-0.032	0.000	0.000	0.000	0.000
282	A	308	PRO	0	-0.015	0.012	52.213	0.000	0.000	0.000	0.000	0.000	0.000
283	A	309	PRO	0	-0.006	-0.010	53.630	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	310	PHE	0	0.026	-0.009	48.867	0.000	0.000	0.000	0.000	0.000	0.000
285	A	311	ASN	0	0.064	0.035	49.355	0.002	0.002	0.000	0.000	0.000	0.000
286	A	312	ASP	-1	-0.805	-0.876	51.480	0.033	0.033	0.000	0.000	0.000	0.000
287	A	313	VAL	0	0.022	-0.007	47.481	0.000	0.000	0.000	0.000	0.000	0.000
288	A	314	ARG	1	0.867	0.928	49.011	-0.030	-0.030	0.000	0.000	0.000	0.000
289	A	315	VAL	0	0.004	0.007	50.517	0.000	0.000	0.000	0.000	0.000	0.000
290	A	316	ARG	1	0.783	0.895	45.695	-0.044	-0.044	0.000	0.000	0.000	0.000
291	A	317	THR	0	-0.028	-0.025	45.767	0.001	0.001	0.000	0.000	0.000	0.000
292	A	318	ALA	0	0.018	0.005	46.237	0.001	0.001	0.000	0.000	0.000	0.000
293	A	319	LEU	0	0.001	-0.004	45.591	0.000	0.000	0.000	0.000	0.000	0.000
294	A	320	LYS	1	0.822	0.918	40.568	-0.053	-0.053	0.000	0.000	0.000	0.000
295	A	321	LEU	0	0.003	0.000	42.471	0.001	0.001	0.000	0.000	0.000	0.000
296	A	322	GLY	0	0.026	0.010	44.610	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	323	MET	0	-0.086	-0.015	40.316	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	324	ASP	-1	-0.818	-0.912	40.896	0.038	0.038	0.000	0.000	0.000	0.000
299	A	325	ARG	1	0.845	0.903	35.977	-0.053	-0.053	0.000	0.000	0.000	0.000
300	A	326	ASP	-1	-0.832	-0.910	36.360	0.049	0.049	0.000	0.000	0.000	0.000
301	A	327	ILE	0	-0.036	-0.018	37.325	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	328	ILE	0	-0.022	-0.018	35.695	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	329	VAL	0	0.021	0.009	32.038	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	330	ASN	0	-0.033	-0.024	33.435	0.000	0.000	0.000	0.000	0.000	0.000
305	A	331	LYS	1	0.872	0.942	35.466	-0.029	-0.029	0.000	0.000	0.000	0.000
306	A	332	VAL	0	-0.053	-0.023	37.956	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	333	LYS	1	0.873	0.957	31.118	-0.048	-0.048	0.000	0.000	0.000	0.000
308	A	334	ALA	0	-0.011	-0.007	32.794	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	335	GLN	0	0.002	-0.014	28.273	0.000	0.000	0.000	0.000	0.000	0.000
310	A	336	GLY	0	0.036	0.022	27.070	0.003	0.003	0.000	0.000	0.000	0.000
311	A	337	ASN	0	-0.001	0.002	26.938	0.011	0.011	0.000	0.000	0.000	0.000
312	A	338	MET	0	0.049	0.026	25.562	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	339	PRO	0	0.012	0.005	29.319	0.002	0.002	0.000	0.000	0.000	0.000
314	A	340	ALA	0	-0.002	0.011	31.815	0.004	0.004	0.000	0.000	0.000	0.000
315	A	341	TYR	0	-0.004	-0.020	30.529	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	342	GLY	0	0.006	-0.007	33.555	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	343	TYR	0	-0.065	-0.049	32.845	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	344	THR	0	0.011	-0.016	27.550	0.004	0.004	0.000	0.000	0.000	0.000
319	A	345	PRO	0	-0.023	0.003	24.997	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	346	PRO	0	-0.009	0.006	26.122	0.010	0.010	0.000	0.000	0.000	0.000
321	A	347	TYR	0	-0.045	-0.046	21.143	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	348	THR	0	0.000	-0.012	21.056	0.020	0.020	0.000	0.000	0.000	0.000
323	A	349	ASP	-1	-0.813	-0.875	18.919	0.291	0.291	0.000	0.000	0.000	0.000
324	A	350	GLY	0	0.061	0.012	21.277	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	351	ALA	0	-0.019	-0.012	24.426	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	352	LYS	1	0.938	0.961	23.840	-0.160	-0.160	0.000	0.000	0.000	0.000
327	A	353	LEU	0	-0.002	0.017	28.239	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	354	THR	0	0.011	0.014	30.822	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	355	GLN	0	-0.002	-0.007	31.274	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	356	PRO	0	0.000	0.014	35.164	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	357	GLU	-1	-0.823	-0.920	38.778	0.044	0.044	0.000	0.000	0.000	0.000
332	A	358	TRP	0	-0.036	-0.040	38.365	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	359	PHE	0	-0.022	-0.011	33.724	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	360	GLY	0	0.014	0.013	38.923	0.000	0.000	0.000	0.000	0.000	0.000
335	A	361	TRP	0	-0.093	-0.046	40.008	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	362	SER	0	0.042	0.016	42.242	0.001	0.001	0.000	0.000	0.000	0.000
337	A	363	GLN	0	0.066	0.021	42.800	0.002	0.002	0.000	0.000	0.000	0.000
338	A	364	GLU	-1	-0.952	-0.967	44.982	0.026	0.026	0.000	0.000	0.000	0.000
339	A	365	LYS	1	0.849	0.909	47.130	-0.033	-0.033	0.000	0.000	0.000	0.000
340	A	366	ARG	1	0.850	0.923	40.381	-0.045	-0.045	0.000	0.000	0.000	0.000
341	A	367	ASN	0	-0.004	-0.013	46.950	0.001	0.001	0.000	0.000	0.000	0.000
342	A	368	GLU	-1	-0.856	-0.901	49.446	0.029	0.029	0.000	0.000	0.000	0.000
343	A	369	GLU	-1	-0.781	-0.870	49.217	0.032	0.032	0.000	0.000	0.000	0.000
344	A	370	ALA	0	0.007	0.005	48.600	0.000	0.000	0.000	0.000	0.000	0.000
345	A	371	LYS	1	0.853	0.917	50.584	-0.027	-0.027	0.000	0.000	0.000	0.000
346	A	372	LYS	1	0.820	0.900	53.770	-0.031	-0.031	0.000	0.000	0.000	0.000
347	A	373	LEU	0	0.038	0.017	49.980	0.000	0.000	0.000	0.000	0.000	0.000
348	A	374	LEU	0	-0.057	-0.028	52.158	0.000	0.000	0.000	0.000	0.000	0.000
349	A	375	ALA	0	0.011	-0.001	55.154	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	376	GLU	-1	-0.944	-0.964	56.536	0.030	0.030	0.000	0.000	0.000	0.000
351	A	377	ALA	0	-0.073	-0.034	55.805	0.000	0.000	0.000	0.000	0.000	0.000
352	A	378	GLY	0	-0.023	-0.003	57.912	0.000	0.000	0.000	0.000	0.000	0.000
353	A	379	TYR	0	-0.070	-0.032	56.744	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	380	THR	0	0.021	-0.017	58.425	0.001	0.001	0.000	0.000	0.000	0.000
355	A	381	ALA	0	-0.050	-0.041	60.137	0.000	0.000	0.000	0.000	0.000	0.000
356	A	382	ASP	-1	-0.876	-0.911	61.101	0.019	0.019	0.000	0.000	0.000	0.000
357	A	383	LYS	1	0.927	0.969	62.534	-0.020	-0.020	0.000	0.000	0.000	0.000
358	A	384	PRO	0	0.032	0.026	57.455	0.001	0.001	0.000	0.000	0.000	0.000
359	A	385	LEU	0	0.036	0.026	52.322	0.000	0.000	0.000	0.000	0.000	0.000
360	A	386	THR	0	-0.073	-0.052	54.600	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	387	ILE	0	0.019	0.017	47.922	0.000	0.000	0.000	0.000	0.000	0.000
362	A	388	ASN	0	-0.077	-0.053	50.594	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	389	LEU	0	-0.005	0.000	43.171	0.001	0.001	0.000	0.000	0.000	0.000
364	A	390	LEU	0	-0.002	-0.002	43.972	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	391	TYR	0	-0.016	-0.016	41.042	0.002	0.002	0.000	0.000	0.000	0.000
366	A	392	ASN	0	0.055	0.046	37.180	0.000	0.000	0.000	0.000	0.000	0.000
367	A	393	THR	0	0.031	0.000	40.402	0.001	0.001	0.000	0.000	0.000	0.000
368	A	394	SER	0	-0.008	-0.026	37.364	0.002	0.002	0.000	0.000	0.000	0.000
369	A	395	ASP	-1	-0.796	-0.874	37.603	0.020	0.020	0.000	0.000	0.000	0.000
370	A	396	LEU	0	0.024	0.019	33.359	0.000	0.000	0.000	0.000	0.000	0.000
371	A	397	HIS	0	0.091	0.034	33.940	0.000	0.000	0.000	0.000	0.000	0.000
372	A	398	LYS	1	0.978	1.003	38.593	-0.019	-0.019	0.000	0.000	0.000	0.000
373	A	399	LYS	1	0.837	0.903	38.443	-0.021	-0.021	0.000	0.000	0.000	0.000
374	A	400	LEU	0	0.024	0.015	35.311	0.000	0.000	0.000	0.000	0.000	0.000
375	A	401	ALA	0	0.042	0.038	39.801	0.000	0.000	0.000	0.000	0.000	0.000
376	A	402	ILE	0	-0.030	-0.024	42.791	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	403	ALA	0	0.000	0.000	41.390	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	404	ALA	0	-0.016	-0.015	41.922	0.000	0.000	0.000	0.000	0.000	0.000
379	A	405	SER	0	-0.008	-0.010	43.661	0.000	0.000	0.000	0.000	0.000	0.000
380	A	406	SER	0	-0.006	-0.003	46.722	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	407	LEU	0	0.011	0.005	42.392	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	408	TRP	0	0.018	-0.004	43.432	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	409	LYS	1	0.918	0.963	48.376	-0.022	-0.022	0.000	0.000	0.000	0.000
384	A	410	LYS	1	0.900	0.951	49.830	-0.022	-0.022	0.000	0.000	0.000	0.000
385	A	411	ASN	0	-0.023	-0.021	45.811	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	412	ILE	0	-0.049	-0.032	48.627	0.000	0.000	0.000	0.000	0.000	0.000
387	A	413	GLY	0	0.008	0.024	51.882	0.000	0.000	0.000	0.000	0.000	0.000
388	A	414	VAL	0	-0.024	-0.003	50.719	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	415	ASN	0	-0.010	0.001	52.161	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	416	VAL	0	0.029	0.011	47.801	0.001	0.001	0.000	0.000	0.000	0.000
391	A	417	LYS	1	0.928	0.979	51.282	-0.022	-0.022	0.000	0.000	0.000	0.000
392	A	418	LEU	0	-0.001	-0.008	45.864	0.001	0.001	0.000	0.000	0.000	0.000
393	A	419	VAL	0	0.014	0.015	47.564	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	420	ASN	0	-0.033	-0.008	44.739	0.002	0.002	0.000	0.000	0.000	0.000
395	A	421	GLN	0	0.051	0.022	44.697	0.000	0.000	0.000	0.000	0.000	0.000
396	A	422	GLU	-1	-0.857	-0.936	43.043	0.022	0.022	0.000	0.000	0.000	0.000
397	A	423	TRP	0	0.017	0.001	34.822	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	424	LYS	1	1.032	1.000	40.599	-0.024	-0.024	0.000	0.000	0.000	0.000
399	A	425	THR	0	0.044	0.030	42.368	0.001	0.001	0.000	0.000	0.000	0.000
400	A	426	PHE	0	-0.032	-0.007	38.178	0.000	0.000	0.000	0.000	0.000	0.000
401	A	427	LEU	0	0.007	-0.009	37.248	0.001	0.001	0.000	0.000	0.000	0.000
402	A	428	ASP	-1	-0.866	-0.913	41.596	0.034	0.034	0.000	0.000	0.000	0.000
403	A	429	THR	0	-0.005	-0.017	44.851	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	430	ARG	1	0.790	0.876	37.531	-0.051	-0.051	0.000	0.000	0.000	0.000
405	A	431	HIS	0	0.036	0.013	39.535	0.000	0.000	0.000	0.000	0.000	0.000
406	A	432	GLN	0	-0.059	-0.029	44.420	0.000	0.000	0.000	0.000	0.000	0.000
407	A	433	GLY	0	0.007	0.028	47.055	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	434	THR	0	-0.047	-0.032	48.374	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	435	PHE	0	-0.059	-0.032	43.767	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	436	ASP	-1	-0.802	-0.866	48.789	0.030	0.030	0.000	0.000	0.000	0.000
411	A	437	VAL	0	0.043	0.014	43.727	0.002	0.002	0.000	0.000	0.000	0.000
412	A	438	ALA	0	0.008	0.009	42.004	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	439	ARG	1	0.828	0.912	33.977	-0.048	-0.048	0.000	0.000	0.000	0.000
414	A	440	ALA	0	-0.011	0.000	36.634	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	441	GLY	0	-0.024	-0.026	32.486	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	442	TRP	0	-0.018	0.003	29.433	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	444	ALA	0	0.004	0.008	23.666	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	445	ASP	-1	-0.765	-0.869	23.673	0.127	0.127	0.000	0.000	0.000	0.000
419	A	446	TYR	0	-0.031	-0.030	21.225	0.014	0.014	0.000	0.000	0.000	0.000
420	A	447	ASN	0	0.053	0.023	17.256	-0.049	-0.049	0.000	0.000	0.000	0.000
421	A	448	GLU	-1	-0.761	-0.835	20.981	0.178	0.178	0.000	0.000	0.000	0.000
422	A	449	PRO	0	0.014	0.017	23.988	-0.011	-0.011	0.000	0.000	0.000	0.000
423	A	450	THR	0	-0.004	-0.013	27.349	-0.011	-0.011	0.000	0.000	0.000	0.000
424	A	451	SER	0	0.005	0.016	25.791	-0.011	-0.011	0.000	0.000	0.000	0.000
425	A	452	PHE	0	0.006	0.015	26.163	-0.008	-0.008	0.000	0.000	0.000	0.000
426	A	453	LEU	0	-0.006	-0.005	30.194	-0.010	-0.010	0.000	0.000	0.000	0.000
427	A	454	ASN	0	0.059	0.011	32.010	-0.009	-0.009	0.000	0.000	0.000	0.000
428	A	455	THR	0	-0.048	-0.019	32.550	-0.007	-0.007	0.000	0.000	0.000	0.000
429	A	456	MET	0	-0.043	-0.017	35.309	-0.007	-0.007	0.000	0.000	0.000	0.000
430	A	457	LEU	0	0.019	0.025	36.203	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	458	SER	0	-0.030	-0.056	39.432	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	459	ASN	0	-0.055	-0.033	40.079	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	460	SER	0	-0.009	0.008	36.561	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	461	SER	0	0.056	0.022	37.929	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	462	MET	0	-0.017	-0.013	34.359	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	463	ASN	0	-0.019	-0.014	37.634	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	464	THR	0	-0.011	-0.033	39.399	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	465	ALA	0	-0.017	-0.009	40.439	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	466	HIS	0	-0.047	-0.015	42.245	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	467	TYR	0	-0.074	-0.059	40.704	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	468	LYS	1	0.940	0.956	43.394	-0.048	-0.048	0.000	0.000	0.000	0.000
442	A	469	SER	0	0.008	0.023	43.220	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	470	PRO	0	0.068	0.025	43.889	0.002	0.002	0.000	0.000	0.000	0.000
444	A	471	ALA	0	-0.005	0.001	44.253	0.002	0.002	0.000	0.000	0.000	0.000
445	A	472	PHE	0	0.030	0.010	35.821	0.003	0.003	0.000	0.000	0.000	0.000
446	A	473	ASP	-1	-0.746	-0.838	39.540	0.066	0.066	0.000	0.000	0.000	0.000
447	A	474	SER	0	-0.034	-0.016	40.314	0.002	0.002	0.000	0.000	0.000	0.000
448	A	475	ILE	0	-0.086	-0.040	36.850	0.002	0.002	0.000	0.000	0.000	0.000
449	A	476	MET	0	0.026	0.018	32.522	0.005	0.005	0.000	0.000	0.000	0.000
450	A	477	ALA	0	-0.005	0.015	35.973	0.005	0.005	0.000	0.000	0.000	0.000
451	A	478	GLU	-1	-0.834	-0.905	37.587	0.080	0.080	0.000	0.000	0.000	0.000
452	A	479	THR	0	-0.077	-0.059	32.384	0.006	0.006	0.000	0.000	0.000	0.000
453	A	480	LEU	0	-0.005	-0.009	32.086	0.009	0.009	0.000	0.000	0.000	0.000
454	A	481	LYS	1	0.819	0.910	34.201	-0.075	-0.075	0.000	0.000	0.000	0.000
455	A	482	VAL	0	-0.002	0.007	32.623	0.000	0.000	0.000	0.000	0.000	0.000
456	A	483	THR	0	0.026	-0.004	31.964	0.005	0.005	0.000	0.000	0.000	0.000
457	A	484	ASP	-1	-0.828	-0.900	30.384	0.131	0.131	0.000	0.000	0.000	0.000
458	A	485	GLU	-1	-0.781	-0.883	25.225	0.171	0.171	0.000	0.000	0.000	0.000
459	A	486	ALA	0	-0.037	-0.006	28.237	0.000	0.000	0.000	0.000	0.000	0.000
460	A	487	GLN	0	-0.022	-0.028	29.836	-0.009	-0.009	0.000	0.000	0.000	0.000
461	A	488	ARG	1	0.813	0.905	27.470	-0.153	-0.153	0.000	0.000	0.000	0.000
462	A	489	THR	0	-0.033	-0.021	27.657	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	490	ALA	0	-0.024	-0.010	29.737	-0.005	-0.005	0.000	0.000	0.000	0.000
464	A	491	LEU	0	-0.034	-0.013	33.225	-0.008	-0.008	0.000	0.000	0.000	0.000
465	A	492	TYR	0	0.013	-0.046	27.914	-0.010	-0.010	0.000	0.000	0.000	0.000
466	A	493	THR	0	-0.024	-0.009	31.925	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	494	LYS	1	0.937	0.970	33.655	-0.077	-0.077	0.000	0.000	0.000	0.000
468	A	495	ALA	0	0.019	0.022	34.761	-0.005	-0.005	0.000	0.000	0.000	0.000
469	A	496	GLU	-1	-0.732	-0.858	32.262	0.088	0.088	0.000	0.000	0.000	0.000
470	A	497	GLN	0	-0.041	-0.027	35.639	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	498	GLN	0	-0.036	-0.008	38.589	-0.005	-0.005	0.000	0.000	0.000	0.000
472	A	499	LEU	0	0.056	0.027	36.214	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	500	ASP	-1	-0.780	-0.869	38.424	0.055	0.055	0.000	0.000	0.000	0.000
474	A	501	LYS	1	0.827	0.907	40.287	-0.056	-0.056	0.000	0.000	0.000	0.000
475	A	502	ASP	-1	-0.779	-0.853	43.226	0.050	0.050	0.000	0.000	0.000	0.000
476	A	503	SER	0	0.001	0.001	42.404	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	504	ALA	0	0.044	0.043	40.343	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	505	ILE	0	0.006	-0.002	35.899	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	506	VAL	0	-0.004	0.003	40.044	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	507	PRO	0	-0.012	0.008	34.842	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	508	VAL	0	-0.040	-0.019	35.129	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	509	TYR	0	-0.008	-0.024	29.642	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	510	TYR	0	0.047	0.037	26.914	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	511	TYR	0	0.004	-0.020	25.462	-0.009	-0.009	0.000	0.000	0.000	0.000
485	A	512	VAL	0	-0.013	0.012	23.002	0.010	0.010	0.000	0.000	0.000	0.000
486	A	513	ASN	0	-0.031	-0.005	20.025	-0.020	-0.020	0.000	0.000	0.000	0.000
487	A	514	ALA	0	0.002	-0.004	20.555	0.007	0.007	0.000	0.000	0.000	0.000
488	A	515	ARG	1	0.807	0.869	14.979	-0.111	-0.111	0.000	0.000	0.000	0.000
489	A	516	LEU	0	-0.030	-0.002	18.841	0.006	0.006	0.000	0.000	0.000	0.000
490	A	517	VAL	0	-0.002	-0.002	12.345	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	518	LYS	1	0.869	0.946	14.373	0.079	0.079	0.000	0.000	0.000	0.000
492	A	519	PRO	0	0.049	0.021	13.498	0.001	0.001	0.000	0.000	0.000	0.000
493	A	520	TRP	0	-0.075	-0.037	12.204	0.013	0.013	0.000	0.000	0.000	0.000
494	A	521	VAL	0	-0.017	-0.006	9.071	-0.065	-0.065	0.000	0.000	0.000	0.000
495	A	522	GLY	0	0.037	0.018	6.875	0.046	0.046	0.000	0.000	0.000	0.000
496	A	523	GLY	0	0.014	-0.013	4.972	-0.021	-0.021	0.000	0.000	0.000	0.000
497	A	524	TYR	0	-0.051	-0.034	5.843	0.126	0.126	0.000	0.000	0.000	0.000
498	A	525	THR	0	0.010	0.003	8.610	-0.063	-0.063	0.000	0.000	0.000	0.000
499	A	526	GLY	0	0.066	0.042	11.194	-0.049	-0.049	0.000	0.000	0.000	0.000
500	A	527	LYS	1	0.792	0.875	12.762	-0.265	-0.265	0.000	0.000	0.000	0.000
501	A	528	ASP	-1	-0.721	-0.847	12.561	0.391	0.391	0.000	0.000	0.000	0.000
502	A	529	PRO	0	-0.051	-0.007	14.443	-0.035	-0.035	0.000	0.000	0.000	0.000
503	A	530	LEU	0	0.008	-0.018	16.759	-0.033	-0.033	0.000	0.000	0.000	0.000
504	A	531	ASP	-1	-0.858	-0.904	14.506	0.158	0.158	0.000	0.000	0.000	0.000
505	A	532	ASN	0	0.004	0.005	13.568	-0.061	-0.061	0.000	0.000	0.000	0.000
506	A	533	THR	0	-0.024	-0.006	9.648	0.086	0.086	0.000	0.000	0.000	0.000
507	A	534	TYR	0	0.054	0.019	6.569	0.005	0.005	0.000	0.000	0.000	0.000
508	A	535	THR	0	-0.007	-0.044	6.397	0.037	0.037	0.000	0.000	0.000	0.000
509	A	536	ARG	1	0.831	0.918	3.601	-2.587	-1.679	0.002	-0.463	-0.448	-0.001
510	A	537	ASN	0	0.018	0.017	1.685	-6.062	-15.711	22.027	-7.938	-4.440	-0.049
511	A	538	MET	0	-0.036	-0.009	2.950	0.367	0.990	0.809	-0.016	-1.416	-0.009
512	A	539	TYR	0	0.036	0.006	2.274	-2.533	-1.286	1.128	-0.864	-1.510	-0.006
513	A	540	ILE	0	-0.028	0.003	5.159	0.151	0.166	-0.001	-0.002	-0.012	0.000
514	A	541	VAL	0	0.044	0.030	8.820	-0.055	-0.055	0.000	0.000	0.000	0.000
515	A	542	LYS	1	0.889	0.929	10.384	0.252	0.252	0.000	0.000	0.000	0.000
516	A	543	HIS	1	0.888	0.956	13.708	0.227	0.227	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)