FMO DATABASE

FMODB ID: 5JG7Z

Calculation Name: 5NGK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5NGK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A2J3

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	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	459
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9109560.839772
FMO2-HF: Nuclear repulsion	8927211.93074
FMO2-HF: Total energy	-182348.909032
FMO2-MP2: Total energy	-182878.99716

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:36:THR)

Summations of interaction energy for fragment #1(A:36:THR)

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.
-0.549	1.761	0.621	-1.167	-1.765	0.004

Interaction energy analysis for fragmet #1(A:36:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.037

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	38	ASP	-1	-0.890	-0.937	3.860	-0.986	0.639	-0.018	-0.768	-0.840	0.001
4	A	39	VAL	0	-0.052	-0.024	6.358	0.425	0.425	0.000	0.000	0.000	0.000
5	A	40	ALA	0	0.013	0.015	5.121	0.499	0.499	0.000	0.000	0.000	0.000
6	A	41	ILE	0	-0.011	-0.013	5.989	-0.695	-0.695	0.000	0.000	0.000	0.000
7	A	42	TYR	0	0.016	0.020	8.280	0.573	0.573	0.000	0.000	0.000	0.000
8	A	43	THR	0	-0.013	-0.019	11.080	-0.176	-0.176	0.000	0.000	0.000	0.000
9	A	44	THR	0	-0.006	-0.022	13.450	0.017	0.017	0.000	0.000	0.000	0.000
10	A	45	THR	0	-0.014	-0.031	16.809	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	46	SER	0	0.020	0.016	19.934	0.003	0.003	0.000	0.000	0.000	0.000
12	A	47	SER	0	-0.014	-0.013	22.377	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	48	LEU	0	0.012	0.008	20.113	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	49	THR	0	-0.042	0.003	18.987	0.012	0.012	0.000	0.000	0.000	0.000
15	A	50	ARG	1	0.868	0.934	12.385	-0.272	-0.272	0.000	0.000	0.000	0.000
16	A	51	ASP	-1	-0.763	-0.861	15.002	0.367	0.367	0.000	0.000	0.000	0.000
17	A	52	LEU	0	0.036	0.020	14.191	0.043	0.043	0.000	0.000	0.000	0.000
18	A	53	THR	0	-0.066	-0.024	10.004	0.074	0.074	0.000	0.000	0.000	0.000
19	A	54	ARG	1	0.917	0.956	6.015	-1.889	-1.889	0.000	0.000	0.000	0.000
20	A	55	ASP	-1	-0.840	-0.895	5.980	0.630	0.630	0.000	0.000	0.000	0.000
21	A	56	ALA	0	-0.029	-0.018	3.099	0.621	1.231	0.640	-0.393	-0.857	0.003
22	A	57	VAL	0	-0.024	0.001	5.038	-1.348	-1.273	-0.001	-0.006	-0.068	0.000
23	A	58	ASN	0	0.027	0.010	6.278	-0.708	-0.708	0.000	0.000	0.000	0.000
24	A	59	PHE	0	-0.043	-0.022	8.731	0.263	0.263	0.000	0.000	0.000	0.000
25	A	60	SER	0	-0.051	-0.031	12.065	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	61	PRO	0	-0.020	-0.017	14.755	0.056	0.056	0.000	0.000	0.000	0.000
27	A	62	LYS	1	0.804	0.872	17.501	0.227	0.227	0.000	0.000	0.000	0.000
28	A	63	ASP	-1	-0.761	-0.854	20.869	-0.168	-0.168	0.000	0.000	0.000	0.000
29	A	64	ASN	0	0.023	0.011	21.272	0.030	0.030	0.000	0.000	0.000	0.000
30	A	65	LEU	0	-0.047	-0.001	22.328	0.019	0.019	0.000	0.000	0.000	0.000
31	A	66	ALA	0	0.017	0.004	21.353	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	67	PRO	0	-0.010	0.001	23.226	0.017	0.017	0.000	0.000	0.000	0.000
33	A	68	THR	0	-0.024	-0.022	21.936	0.002	0.002	0.000	0.000	0.000	0.000
34	A	69	THR	0	0.020	0.007	21.175	0.007	0.007	0.000	0.000	0.000	0.000
35	A	70	ILE	0	-0.010	0.012	20.528	0.005	0.005	0.000	0.000	0.000	0.000
36	A	71	THR	0	-0.011	-0.015	20.581	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	72	LEU	0	0.003	-0.001	18.098	0.009	0.009	0.000	0.000	0.000	0.000
38	A	73	ASN	0	-0.002	-0.007	22.089	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	74	PRO	0	0.033	0.012	21.559	0.008	0.008	0.000	0.000	0.000	0.000
40	A	75	ALA	0	-0.036	-0.002	24.259	0.005	0.005	0.000	0.000	0.000	0.000
41	A	76	GLU	-1	-0.892	-0.925	27.458	0.058	0.058	0.000	0.000	0.000	0.000
42	A	77	GLN	0	-0.049	-0.037	26.132	0.013	0.013	0.000	0.000	0.000	0.000
43	A	78	TYR	0	-0.056	-0.057	27.342	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	79	GLN	0	0.002	0.008	27.841	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	80	THR	0	-0.005	-0.003	26.284	0.006	0.006	0.000	0.000	0.000	0.000
46	A	81	MET	0	-0.041	-0.002	22.983	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	82	ASP	-1	-0.782	-0.870	25.105	0.170	0.170	0.000	0.000	0.000	0.000
48	A	83	GLY	0	0.034	0.011	23.232	0.011	0.011	0.000	0.000	0.000	0.000
49	A	84	PHE	0	0.004	-0.013	20.795	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	85	GLY	0	0.039	0.015	23.586	0.024	0.024	0.000	0.000	0.000	0.000
51	A	86	ALA	0	0.012	0.009	25.192	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	87	ALA	0	0.026	0.016	28.138	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	88	ILE	0	-0.040	-0.017	28.266	0.004	0.004	0.000	0.000	0.000	0.000
54	A	89	THR	0	0.035	0.009	32.264	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	90	GLY	0	0.103	0.052	35.238	0.005	0.005	0.000	0.000	0.000	0.000
56	A	91	SER	0	-0.046	-0.056	36.366	0.000	0.000	0.000	0.000	0.000	0.000
57	A	92	THR	0	-0.007	0.001	30.389	0.006	0.006	0.000	0.000	0.000	0.000
58	A	93	CYS	0	-0.062	-0.021	32.454	0.009	0.009	0.000	0.000	0.000	0.000
59	A	94	TYR	0	0.018	-0.001	34.113	0.000	0.000	0.000	0.000	0.000	0.000
60	A	95	ASN	0	-0.037	-0.032	32.398	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	96	LEU	0	0.028	0.000	27.657	0.005	0.005	0.000	0.000	0.000	0.000
62	A	97	LEU	0	-0.048	-0.027	31.108	0.005	0.005	0.000	0.000	0.000	0.000
63	A	98	LEU	0	-0.026	0.008	33.837	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	99	MET	0	-0.049	0.013	25.979	0.001	0.001	0.000	0.000	0.000	0.000
65	A	100	LYS	1	0.880	0.930	29.212	-0.158	-0.158	0.000	0.000	0.000	0.000
66	A	101	PRO	0	0.023	-0.003	29.003	0.013	0.013	0.000	0.000	0.000	0.000
67	A	102	ALA	0	0.011	0.007	25.464	0.014	0.014	0.000	0.000	0.000	0.000
68	A	103	ASP	-1	-0.800	-0.878	24.492	0.215	0.215	0.000	0.000	0.000	0.000
69	A	104	ARG	1	0.861	0.908	24.586	-0.172	-0.172	0.000	0.000	0.000	0.000
70	A	105	HIS	0	-0.022	-0.026	23.346	0.032	0.032	0.000	0.000	0.000	0.000
71	A	106	ALA	0	-0.018	0.012	20.474	0.034	0.034	0.000	0.000	0.000	0.000
72	A	107	PHE	0	0.057	0.029	20.071	0.040	0.040	0.000	0.000	0.000	0.000
73	A	108	LEU	0	0.012	0.008	21.380	0.023	0.023	0.000	0.000	0.000	0.000
74	A	109	THR	0	-0.001	-0.016	17.319	0.019	0.019	0.000	0.000	0.000	0.000
75	A	110	GLU	-1	-0.822	-0.878	16.173	0.501	0.501	0.000	0.000	0.000	0.000
76	A	111	THR	0	-0.018	-0.006	17.359	0.040	0.040	0.000	0.000	0.000	0.000
77	A	112	PHE	0	0.033	-0.008	19.595	0.014	0.014	0.000	0.000	0.000	0.000
78	A	113	SER	0	0.002	-0.010	16.396	0.001	0.001	0.000	0.000	0.000	0.000
79	A	114	ASP	-1	-0.843	-0.926	14.852	0.657	0.657	0.000	0.000	0.000	0.000
80	A	115	LYS	1	0.803	0.888	11.827	-0.570	-0.570	0.000	0.000	0.000	0.000
81	A	116	ASP	-1	-0.865	-0.897	11.396	0.912	0.912	0.000	0.000	0.000	0.000
82	A	117	GLY	0	0.020	0.017	13.831	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	118	PHE	0	-0.060	-0.032	13.130	0.135	0.135	0.000	0.000	0.000	0.000
84	A	119	GLY	0	0.047	0.048	15.840	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	120	PHE	0	-0.036	-0.022	17.723	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	121	SER	0	0.023	-0.003	21.030	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	122	TYR	0	-0.055	-0.031	23.168	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	123	ILE	0	-0.005	0.018	26.690	0.004	0.004	0.000	0.000	0.000	0.000
89	A	124	ARG	1	0.796	0.865	29.090	-0.143	-0.143	0.000	0.000	0.000	0.000
90	A	125	ILE	0	-0.005	0.000	32.768	0.004	0.004	0.000	0.000	0.000	0.000
91	A	126	SER	0	0.023	-0.003	35.757	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	127	ILE	0	-0.039	-0.013	39.602	0.000	0.000	0.000	0.000	0.000	0.000
93	A	128	GLY	0	-0.025	0.000	42.391	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	129	CYS	0	-0.066	-0.002	42.508	0.004	0.004	0.000	0.000	0.000	0.000
95	A	130	SER	0	0.053	0.014	40.155	0.002	0.002	0.000	0.000	0.000	0.000
96	A	131	ASP	-1	-0.786	-0.890	41.460	0.103	0.103	0.000	0.000	0.000	0.000
97	A	132	PHE	0	-0.017	-0.026	37.550	0.001	0.001	0.000	0.000	0.000	0.000
98	A	133	SER	0	-0.012	-0.012	38.813	0.007	0.007	0.000	0.000	0.000	0.000
99	A	134	LEU	0	-0.062	-0.043	39.664	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	135	SER	0	-0.080	-0.044	43.221	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	136	GLU	-1	-0.732	-0.837	45.737	0.084	0.084	0.000	0.000	0.000	0.000
102	A	137	TYR	0	-0.076	-0.058	42.924	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	138	THR	0	0.014	-0.031	47.511	0.003	0.003	0.000	0.000	0.000	0.000
104	A	139	CYS	0	-0.008	0.006	45.505	0.000	0.000	0.000	0.000	0.000	0.000
105	A	140	CYS	0	-0.026	-0.010	48.219	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	141	ASP	-1	-0.744	-0.837	51.581	0.070	0.070	0.000	0.000	0.000	0.000
107	A	142	THR	0	-0.043	-0.010	53.941	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	143	LYS	1	0.840	0.912	56.778	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	144	GLY	0	0.059	0.032	57.611	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	145	ILE	0	-0.005	0.000	51.930	0.002	0.002	0.000	0.000	0.000	0.000
111	A	146	GLU	-1	-0.865	-0.946	54.220	0.057	0.057	0.000	0.000	0.000	0.000
112	A	147	ASN	0	-0.112	-0.056	55.268	0.001	0.001	0.000	0.000	0.000	0.000
113	A	148	PHE	0	-0.016	-0.009	46.004	0.002	0.002	0.000	0.000	0.000	0.000
114	A	149	ALA	0	-0.023	-0.019	48.819	0.000	0.000	0.000	0.000	0.000	0.000
115	A	150	LEU	0	0.035	0.028	41.927	0.000	0.000	0.000	0.000	0.000	0.000
116	A	151	GLN	0	-0.028	-0.018	45.232	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	152	SER	0	0.043	0.018	44.582	0.004	0.004	0.000	0.000	0.000	0.000
118	A	153	GLU	-1	-0.728	-0.831	40.615	0.114	0.114	0.000	0.000	0.000	0.000
119	A	154	GLU	-1	-0.755	-0.870	40.117	0.110	0.110	0.000	0.000	0.000	0.000
120	A	155	LYS	1	0.869	0.924	39.654	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	156	ASP	-1	-0.894	-0.954	40.369	0.102	0.102	0.000	0.000	0.000	0.000
122	A	157	TYR	0	-0.042	-0.026	37.333	0.004	0.004	0.000	0.000	0.000	0.000
123	A	158	ILE	0	0.019	-0.010	35.514	0.010	0.010	0.000	0.000	0.000	0.000
124	A	159	LEU	0	-0.013	-0.003	34.848	0.010	0.010	0.000	0.000	0.000	0.000
125	A	160	PRO	0	-0.032	-0.012	34.741	0.009	0.009	0.000	0.000	0.000	0.000
126	A	161	ILE	0	0.029	0.019	30.110	0.012	0.012	0.000	0.000	0.000	0.000
127	A	162	LEU	0	0.010	0.003	30.268	0.016	0.016	0.000	0.000	0.000	0.000
128	A	163	LYS	1	0.824	0.900	30.116	-0.130	-0.130	0.000	0.000	0.000	0.000
129	A	164	GLU	-1	-0.813	-0.874	27.469	0.227	0.227	0.000	0.000	0.000	0.000
130	A	165	ILE	0	0.003	-0.003	25.472	0.020	0.020	0.000	0.000	0.000	0.000
131	A	166	LEU	0	-0.011	-0.006	25.203	0.022	0.022	0.000	0.000	0.000	0.000
132	A	167	ALA	0	-0.064	-0.032	25.788	0.007	0.007	0.000	0.000	0.000	0.000
133	A	168	ILE	0	-0.045	-0.008	20.448	0.018	0.018	0.000	0.000	0.000	0.000
134	A	169	ASN	0	-0.044	-0.036	20.635	0.013	0.013	0.000	0.000	0.000	0.000
135	A	170	PRO	0	0.029	0.009	22.587	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	171	SER	0	-0.073	-0.027	22.602	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	172	ILE	0	-0.062	-0.006	24.901	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	173	LYS	1	0.843	0.933	25.861	-0.233	-0.233	0.000	0.000	0.000	0.000
139	A	174	VAL	0	0.034	0.009	28.706	0.007	0.007	0.000	0.000	0.000	0.000
140	A	175	ILE	0	-0.025	-0.006	31.784	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	176	ALA	0	0.006	0.000	34.307	0.003	0.003	0.000	0.000	0.000	0.000
142	A	177	ALA	0	0.065	0.032	37.564	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	178	PRO	0	-0.008	0.026	40.578	0.002	0.002	0.000	0.000	0.000	0.000
144	A	179	TRP	0	0.019	-0.003	38.179	0.000	0.000	0.000	0.000	0.000	0.000
145	A	180	THR	0	-0.034	-0.022	44.934	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	181	CYS	0	-0.014	0.013	48.141	0.002	0.002	0.000	0.000	0.000	0.000
147	A	182	PRO	0	0.047	0.021	50.169	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	183	LYS	1	0.881	0.940	52.660	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	184	TRP	0	-0.062	-0.035	55.313	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	185	MET	0	-0.028	-0.011	53.152	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	186	LYS	1	0.819	0.921	51.956	-0.067	-0.067	0.000	0.000	0.000	0.000
152	A	187	VAL	0	-0.055	-0.019	57.242	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	188	LYS	1	0.846	0.906	58.682	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	189	SER	0	0.004	0.001	59.253	0.000	0.000	0.000	0.000	0.000	0.000
155	A	190	LEU	0	0.018	0.014	57.329	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	191	THR	0	-0.022	-0.001	61.083	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	192	ASP	-1	-0.834	-0.890	63.958	0.041	0.041	0.000	0.000	0.000	0.000
158	A	193	ARG	1	0.937	0.952	62.184	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	194	THR	0	-0.010	-0.023	64.353	0.000	0.000	0.000	0.000	0.000	0.000
160	A	195	PRO	0	0.026	-0.001	61.893	0.001	0.001	0.000	0.000	0.000	0.000
161	A	196	LEU	0	-0.033	0.000	56.920	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	197	ASP	-1	-0.837	-0.894	58.027	0.058	0.058	0.000	0.000	0.000	0.000
163	A	198	SER	0	-0.007	-0.002	55.283	0.000	0.000	0.000	0.000	0.000	0.000
164	A	199	TRP	0	0.091	0.038	50.469	0.001	0.001	0.000	0.000	0.000	0.000
165	A	200	THR	0	-0.004	0.022	50.284	0.002	0.002	0.000	0.000	0.000	0.000
166	A	201	ASN	0	0.012	0.008	51.917	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	202	GLY	0	0.044	0.017	53.786	0.001	0.001	0.000	0.000	0.000	0.000
168	A	203	GLN	0	-0.045	-0.044	54.555	0.000	0.000	0.000	0.000	0.000	0.000
169	A	204	LEU	0	0.042	0.026	51.671	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	205	ASN	0	-0.041	-0.036	55.136	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	206	PRO	0	0.011	-0.015	57.501	0.001	0.001	0.000	0.000	0.000	0.000
172	A	207	ASP	-1	-0.893	-0.924	58.284	0.047	0.047	0.000	0.000	0.000	0.000
173	A	208	TYR	0	-0.017	0.003	56.556	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	209	TYR	0	0.029	0.015	53.977	0.003	0.003	0.000	0.000	0.000	0.000
175	A	210	GLN	0	0.017	-0.009	53.158	0.004	0.004	0.000	0.000	0.000	0.000
176	A	211	ASP	-1	-0.831	-0.917	53.503	0.059	0.059	0.000	0.000	0.000	0.000
177	A	212	TYR	0	0.054	0.012	47.831	0.003	0.003	0.000	0.000	0.000	0.000
178	A	213	ALA	0	-0.015	0.008	49.055	0.004	0.004	0.000	0.000	0.000	0.000
179	A	214	THR	0	-0.030	-0.034	48.697	0.002	0.002	0.000	0.000	0.000	0.000
180	A	215	TYR	0	-0.056	-0.039	46.254	0.001	0.001	0.000	0.000	0.000	0.000
181	A	216	PHE	0	0.026	0.008	42.897	0.004	0.004	0.000	0.000	0.000	0.000
182	A	217	VAL	0	-0.020	0.000	44.528	0.005	0.005	0.000	0.000	0.000	0.000
183	A	218	LYS	1	0.921	0.966	45.074	-0.067	-0.067	0.000	0.000	0.000	0.000
184	A	219	TRP	0	0.049	0.015	38.074	0.002	0.002	0.000	0.000	0.000	0.000
185	A	220	ILE	0	0.009	0.003	39.657	0.005	0.005	0.000	0.000	0.000	0.000
186	A	221	GLN	0	-0.021	-0.015	40.578	0.003	0.003	0.000	0.000	0.000	0.000
187	A	222	ALA	0	-0.015	-0.002	42.180	0.002	0.002	0.000	0.000	0.000	0.000
188	A	223	PHE	0	0.045	0.007	36.631	0.003	0.003	0.000	0.000	0.000	0.000
189	A	224	LYS	1	0.813	0.898	35.036	-0.125	-0.125	0.000	0.000	0.000	0.000
190	A	225	ALA	0	-0.053	-0.028	38.101	0.003	0.003	0.000	0.000	0.000	0.000
191	A	226	GLU	-1	-0.897	-0.934	37.870	0.119	0.119	0.000	0.000	0.000	0.000
192	A	227	GLY	0	-0.033	-0.004	34.928	0.007	0.007	0.000	0.000	0.000	0.000
193	A	228	ILE	0	-0.036	-0.025	32.831	0.012	0.012	0.000	0.000	0.000	0.000
194	A	229	ASP	-1	-0.803	-0.888	32.478	0.132	0.132	0.000	0.000	0.000	0.000
195	A	230	ILE	0	0.003	0.008	33.282	0.009	0.009	0.000	0.000	0.000	0.000
196	A	231	TYR	0	-0.044	-0.041	30.776	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	232	ALA	0	-0.015	-0.011	33.951	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	233	VAL	0	0.000	-0.006	36.048	0.002	0.002	0.000	0.000	0.000	0.000
199	A	234	THR	0	-0.016	-0.019	38.189	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	235	PRO	0	-0.025	-0.025	40.851	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	236	GLN	0	-0.024	-0.046	43.719	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	237	ASN	0	0.071	0.055	40.404	0.005	0.005	0.000	0.000	0.000	0.000
203	A	238	GLU	-1	-0.802	-0.894	41.241	0.092	0.092	0.000	0.000	0.000	0.000
204	A	239	PRO	0	0.008	0.018	43.836	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	240	LEU	0	-0.016	-0.002	46.770	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	241	ASN	0	-0.022	-0.021	44.796	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	242	ARG	1	0.828	0.913	48.224	-0.058	-0.058	0.000	0.000	0.000	0.000
208	A	243	GLY	0	-0.019	0.002	49.599	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	244	ASN	0	0.038	0.021	42.988	0.000	0.000	0.000	0.000	0.000	0.000
210	A	245	SER	0	-0.021	-0.016	46.198	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	246	ALA	0	-0.022	-0.029	46.464	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	247	SER	0	-0.001	-0.025	46.698	0.002	0.002	0.000	0.000	0.000	0.000
213	A	248	LEU	0	-0.055	-0.028	48.613	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	249	TYR	0	-0.054	-0.032	49.365	0.002	0.002	0.000	0.000	0.000	0.000
215	A	250	MET	0	-0.023	-0.007	48.902	0.000	0.000	0.000	0.000	0.000	0.000
216	A	251	GLU	-1	-0.752	-0.842	50.025	0.058	0.058	0.000	0.000	0.000	0.000
217	A	252	TRP	0	0.025	-0.008	49.636	0.001	0.001	0.000	0.000	0.000	0.000
218	A	253	GLU	-1	-0.836	-0.936	50.685	0.054	0.054	0.000	0.000	0.000	0.000
219	A	254	GLU	-1	-0.814	-0.893	52.700	0.058	0.058	0.000	0.000	0.000	0.000
220	A	255	GLN	0	0.046	0.008	45.216	0.003	0.003	0.000	0.000	0.000	0.000
221	A	256	ARG	1	0.808	0.889	49.577	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	257	ASP	-1	-0.763	-0.867	50.978	0.052	0.052	0.000	0.000	0.000	0.000
223	A	258	PHE	0	0.000	0.015	47.855	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	259	VAL	0	-0.020	-0.005	46.624	0.001	0.001	0.000	0.000	0.000	0.000
225	A	260	LYS	1	0.772	0.874	49.338	-0.052	-0.052	0.000	0.000	0.000	0.000
226	A	261	THR	0	-0.084	-0.056	51.791	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	262	ALA	0	-0.004	0.014	52.330	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	263	LEU	0	0.006	0.004	44.921	0.001	0.001	0.000	0.000	0.000	0.000
229	A	264	GLY	0	0.045	0.015	46.621	0.003	0.003	0.000	0.000	0.000	0.000
230	A	265	PRO	0	-0.043	-0.018	47.701	0.001	0.001	0.000	0.000	0.000	0.000
231	A	266	GLN	0	0.013	0.008	49.844	0.002	0.002	0.000	0.000	0.000	0.000
232	A	267	MET	0	0.003	0.007	41.649	0.001	0.001	0.000	0.000	0.000	0.000
233	A	268	LYS	1	0.950	0.983	45.221	-0.068	-0.068	0.000	0.000	0.000	0.000
234	A	269	ALA	0	-0.042	-0.021	46.527	0.000	0.000	0.000	0.000	0.000	0.000
235	A	270	ALA	0	-0.053	-0.022	46.147	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	271	GLY	0	-0.027	-0.008	44.434	0.002	0.002	0.000	0.000	0.000	0.000
237	A	272	LEU	0	-0.047	-0.021	41.140	0.004	0.004	0.000	0.000	0.000	0.000
238	A	273	SER	0	-0.014	-0.013	36.071	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	274	THR	0	-0.061	-0.027	37.297	0.001	0.001	0.000	0.000	0.000	0.000
240	A	275	LYS	1	0.848	0.923	32.606	-0.142	-0.142	0.000	0.000	0.000	0.000
241	A	276	ILE	0	0.009	0.002	37.938	0.002	0.002	0.000	0.000	0.000	0.000
242	A	277	TYR	0	-0.073	-0.056	33.614	0.001	0.001	0.000	0.000	0.000	0.000
243	A	278	ALA	0	0.028	-0.007	39.394	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	279	PHE	0	-0.019	-0.026	40.803	0.004	0.004	0.000	0.000	0.000	0.000
245	A	280	ASP	-1	-0.715	-0.811	37.954	0.119	0.119	0.000	0.000	0.000	0.000
246	A	281	HIS	0	0.044	0.022	40.020	0.000	0.000	0.000	0.000	0.000	0.000
247	A	282	ASN	0	-0.003	-0.006	40.033	0.009	0.009	0.000	0.000	0.000	0.000
248	A	283	TYR	0	0.045	0.018	34.351	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	284	ASN	0	-0.016	-0.025	41.258	0.000	0.000	0.000	0.000	0.000	0.000
250	A	285	TYR	0	-0.043	-0.039	43.588	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	286	ASP	-1	-0.806	-0.897	45.533	0.074	0.074	0.000	0.000	0.000	0.000
252	A	287	ASN	0	-0.062	-0.033	47.635	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	288	ILE	0	0.020	0.023	49.944	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	289	GLU	-1	-0.792	-0.892	51.732	0.050	0.050	0.000	0.000	0.000	0.000
255	A	290	SER	0	-0.047	-0.021	53.435	0.000	0.000	0.000	0.000	0.000	0.000
256	A	291	GLN	0	-0.044	-0.019	49.729	0.003	0.003	0.000	0.000	0.000	0.000
257	A	292	LYS	1	0.819	0.907	48.210	-0.050	-0.050	0.000	0.000	0.000	0.000
258	A	293	ASN	0	-0.007	-0.013	45.975	0.001	0.001	0.000	0.000	0.000	0.000
259	A	294	TYR	0	-0.006	-0.008	45.544	0.000	0.000	0.000	0.000	0.000	0.000
260	A	295	PRO	0	0.004	-0.007	42.114	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	296	GLY	0	0.073	0.033	44.939	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	297	LYS	1	0.868	0.924	46.210	-0.057	-0.057	0.000	0.000	0.000	0.000
263	A	298	ILE	0	-0.041	-0.018	46.482	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	299	TYR	0	-0.040	-0.027	40.139	0.001	0.001	0.000	0.000	0.000	0.000
265	A	300	GLU	-1	-0.853	-0.891	46.884	0.052	0.052	0.000	0.000	0.000	0.000
266	A	301	ASP	-1	-0.793	-0.875	50.267	0.051	0.051	0.000	0.000	0.000	0.000
267	A	302	ALA	0	0.027	0.003	50.013	0.003	0.003	0.000	0.000	0.000	0.000
268	A	303	ALA	0	-0.042	-0.010	50.058	0.002	0.002	0.000	0.000	0.000	0.000
269	A	304	ALA	0	0.042	0.010	49.161	0.002	0.002	0.000	0.000	0.000	0.000
270	A	305	SER	0	0.008	-0.009	46.258	0.005	0.005	0.000	0.000	0.000	0.000
271	A	306	GLN	0	-0.105	-0.049	45.116	0.003	0.003	0.000	0.000	0.000	0.000
272	A	307	TYR	0	-0.036	-0.011	44.634	0.002	0.002	0.000	0.000	0.000	0.000
273	A	308	LEU	0	-0.019	0.009	42.323	0.004	0.004	0.000	0.000	0.000	0.000
274	A	309	ALA	0	0.017	0.015	37.122	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	310	GLY	0	0.030	0.011	37.800	0.001	0.001	0.000	0.000	0.000	0.000
276	A	311	ALA	0	-0.020	0.000	37.987	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	312	ALA	0	-0.016	-0.003	36.272	0.007	0.007	0.000	0.000	0.000	0.000
278	A	313	TYR	0	-0.030	-0.029	35.906	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	314	HIS	1	0.776	0.883	35.477	-0.105	-0.105	0.000	0.000	0.000	0.000
280	A	315	ASN	0	0.048	0.026	33.607	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	316	TYR	0	-0.057	-0.032	36.549	0.001	0.001	0.000	0.000	0.000	0.000
282	A	317	GLY	0	0.020	0.015	39.785	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	318	GLY	0	-0.022	-0.014	40.988	0.002	0.002	0.000	0.000	0.000	0.000
284	A	319	ASN	0	0.009	-0.002	38.123	0.006	0.006	0.000	0.000	0.000	0.000
285	A	320	ARG	1	0.884	0.919	31.952	-0.115	-0.115	0.000	0.000	0.000	0.000
286	A	321	GLU	-1	-0.862	-0.940	36.270	0.083	0.083	0.000	0.000	0.000	0.000
287	A	322	GLU	-1	-0.809	-0.863	38.101	0.069	0.069	0.000	0.000	0.000	0.000
288	A	323	LEU	0	-0.055	-0.022	33.481	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	324	LEU	0	0.038	0.021	34.438	0.000	0.000	0.000	0.000	0.000	0.000
290	A	325	ASN	0	-0.067	-0.025	37.628	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	326	ILE	0	-0.022	-0.009	39.620	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	327	HIS	0	0.021	0.006	35.271	0.000	0.000	0.000	0.000	0.000	0.000
293	A	328	GLN	0	-0.066	-0.054	38.448	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	329	ALA	0	-0.044	-0.006	40.595	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	330	TYR	0	-0.077	-0.058	41.830	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	331	PRO	0	0.022	0.015	38.583	0.004	0.004	0.000	0.000	0.000	0.000
297	A	332	GLU	-1	-0.995	-0.988	37.724	0.073	0.073	0.000	0.000	0.000	0.000
298	A	333	LYS	1	0.778	0.895	39.135	-0.075	-0.075	0.000	0.000	0.000	0.000
299	A	334	GLU	-1	-0.765	-0.858	33.324	0.132	0.132	0.000	0.000	0.000	0.000
300	A	335	LEU	0	0.027	0.017	33.936	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	336	LEU	0	-0.043	-0.007	30.058	0.010	0.010	0.000	0.000	0.000	0.000
302	A	337	PHE	0	0.025	0.004	30.372	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	338	THR	0	-0.003	-0.041	30.946	0.013	0.013	0.000	0.000	0.000	0.000
304	A	339	GLU	-1	-0.805	-0.866	33.354	0.125	0.125	0.000	0.000	0.000	0.000
305	A	340	THR	0	-0.020	-0.033	30.969	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	341	SER	0	0.027	-0.001	32.954	0.009	0.009	0.000	0.000	0.000	0.000
307	A	342	ILE	0	-0.038	0.000	29.304	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	343	GLY	0	0.088	0.023	33.561	0.001	0.001	0.000	0.000	0.000	0.000
309	A	344	THR	0	-0.055	-0.029	35.900	0.000	0.000	0.000	0.000	0.000	0.000
310	A	345	TRP	0	-0.010	-0.006	36.656	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	346	ASN	0	0.057	0.024	34.018	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	347	SER	0	-0.028	-0.016	33.969	0.003	0.003	0.000	0.000	0.000	0.000
313	A	348	GLY	0	0.039	0.006	31.898	0.005	0.005	0.000	0.000	0.000	0.000
314	A	349	ARG	1	0.806	0.899	29.651	-0.122	-0.122	0.000	0.000	0.000	0.000
315	A	350	ASP	-1	-0.849	-0.878	28.844	0.122	0.122	0.000	0.000	0.000	0.000
316	A	351	LEU	0	0.013	0.009	21.974	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	352	SER	0	-0.061	-0.061	26.410	0.002	0.002	0.000	0.000	0.000	0.000
318	A	353	LYS	1	0.868	0.921	27.715	-0.100	-0.100	0.000	0.000	0.000	0.000
319	A	354	ARG	1	0.757	0.846	28.386	-0.139	-0.139	0.000	0.000	0.000	0.000
320	A	355	LEU	0	-0.025	-0.010	20.809	0.005	0.005	0.000	0.000	0.000	0.000
321	A	356	MET	0	-0.043	-0.002	22.464	0.007	0.007	0.000	0.000	0.000	0.000
322	A	357	GLU	-1	-0.754	-0.856	26.394	0.118	0.118	0.000	0.000	0.000	0.000
323	A	358	ASP	-1	-0.753	-0.845	27.007	0.167	0.167	0.000	0.000	0.000	0.000
324	A	359	MET	0	-0.020	0.004	20.282	0.009	0.009	0.000	0.000	0.000	0.000
325	A	360	GLU	-1	-0.860	-0.933	25.313	0.133	0.133	0.000	0.000	0.000	0.000
326	A	361	GLU	-1	-0.838	-0.880	27.689	0.107	0.107	0.000	0.000	0.000	0.000
327	A	362	VAL	0	-0.012	-0.009	28.274	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	363	ALA	0	-0.005	0.009	23.726	0.002	0.002	0.000	0.000	0.000	0.000
329	A	364	LEU	0	0.002	-0.008	21.588	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	365	GLY	0	0.043	0.037	25.642	-0.013	-0.013	0.000	0.000	0.000	0.000
331	A	366	THR	0	-0.036	-0.047	29.050	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	367	ILE	0	-0.005	0.013	23.813	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	368	ASN	0	-0.003	-0.021	25.781	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	369	ASN	0	-0.074	-0.026	28.767	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	370	TRP	0	0.051	0.011	30.548	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	371	CYS	0	-0.030	0.011	29.990	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	372	LYS	1	0.802	0.888	28.059	-0.138	-0.138	0.000	0.000	0.000	0.000
338	A	373	GLY	0	0.026	0.007	26.231	0.015	0.015	0.000	0.000	0.000	0.000
339	A	374	VAL	0	0.001	0.002	25.730	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	375	ILE	0	-0.041	-0.011	26.526	0.020	0.020	0.000	0.000	0.000	0.000
341	A	376	VAL	0	-0.022	0.001	27.400	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	377	TRP	0	0.085	0.020	29.889	0.005	0.005	0.000	0.000	0.000	0.000
343	A	378	ASN	0	0.008	0.016	30.822	0.012	0.012	0.000	0.000	0.000	0.000
344	A	379	LEU	0	0.027	0.021	24.841	0.005	0.005	0.000	0.000	0.000	0.000
345	A	380	MET	0	-0.032	-0.015	27.242	0.007	0.007	0.000	0.000	0.000	0.000
346	A	381	LEU	0	-0.027	0.016	30.146	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	382	ASP	-1	-0.745	-0.862	31.869	0.126	0.126	0.000	0.000	0.000	0.000
348	A	383	ASN	0	-0.042	-0.038	34.032	0.005	0.005	0.000	0.000	0.000	0.000
349	A	384	ASP	-1	-0.851	-0.904	34.826	0.094	0.094	0.000	0.000	0.000	0.000
350	A	385	ARG	1	0.809	0.907	36.347	-0.100	-0.100	0.000	0.000	0.000	0.000
351	A	386	GLY	0	0.030	0.033	37.305	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	387	PRO	0	0.053	0.014	36.433	0.008	0.008	0.000	0.000	0.000	0.000
353	A	388	ASN	0	-0.052	-0.010	38.903	0.001	0.001	0.000	0.000	0.000	0.000
354	A	389	ARG	1	0.820	0.898	41.494	-0.088	-0.088	0.000	0.000	0.000	0.000
355	A	390	GLU	-1	-0.855	-0.924	44.962	0.073	0.073	0.000	0.000	0.000	0.000
356	A	391	GLY	0	-0.027	-0.012	48.072	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	392	GLY	0	0.044	0.025	44.256	0.000	0.000	0.000	0.000	0.000	0.000
358	A	393	CYS	0	-0.053	0.001	35.898	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	394	GLN	0	-0.001	-0.025	40.329	0.002	0.002	0.000	0.000	0.000	0.000
360	A	395	THR	0	-0.056	-0.038	40.436	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	397	TYR	0	-0.037	-0.016	32.033	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	398	GLY	0	0.022	0.021	30.660	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	399	ALA	0	-0.025	-0.020	25.980	0.002	0.002	0.000	0.000	0.000	0.000
364	A	400	VAL	0	-0.032	-0.013	23.712	0.017	0.017	0.000	0.000	0.000	0.000
365	A	401	ASP	-1	-0.767	-0.856	26.768	0.143	0.143	0.000	0.000	0.000	0.000
366	A	402	ILE	0	-0.009	-0.023	28.166	0.012	0.012	0.000	0.000	0.000	0.000
367	A	403	ASN	0	0.027	0.009	30.142	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	404	ASN	0	-0.016	-0.035	32.420	0.001	0.001	0.000	0.000	0.000	0.000
369	A	405	SER	0	-0.034	-0.014	35.330	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	406	ASP	-1	-0.854	-0.907	30.285	0.143	0.143	0.000	0.000	0.000	0.000
371	A	407	TYR	0	-0.024	0.007	31.659	0.001	0.001	0.000	0.000	0.000	0.000
372	A	408	LYS	1	0.805	0.882	24.284	-0.191	-0.191	0.000	0.000	0.000	0.000
373	A	409	THR	0	-0.078	-0.070	26.372	0.018	0.018	0.000	0.000	0.000	0.000
374	A	410	ILE	0	0.003	-0.002	24.141	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	411	ILE	0	-0.028	-0.012	24.746	0.005	0.005	0.000	0.000	0.000	0.000
376	A	412	ARG	1	0.810	0.894	16.838	-0.424	-0.424	0.000	0.000	0.000	0.000
377	A	413	ASN	0	0.007	-0.007	23.667	-0.013	-0.013	0.000	0.000	0.000	0.000
378	A	414	SER	0	-0.008	-0.045	24.393	0.023	0.023	0.000	0.000	0.000	0.000
379	A	415	HIS	0	0.012	-0.011	24.225	0.012	0.012	0.000	0.000	0.000	0.000
380	A	416	TYR	0	-0.027	-0.031	18.741	0.005	0.005	0.000	0.000	0.000	0.000
381	A	417	TYR	0	-0.052	-0.058	18.223	0.018	0.018	0.000	0.000	0.000	0.000
382	A	418	ILE	0	0.007	-0.013	19.823	0.037	0.037	0.000	0.000	0.000	0.000
383	A	419	ILE	0	-0.019	0.015	21.388	0.008	0.008	0.000	0.000	0.000	0.000
384	A	420	ALA	0	0.036	0.026	17.064	0.024	0.024	0.000	0.000	0.000	0.000
385	A	421	HIS	0	-0.009	0.015	15.079	0.061	0.061	0.000	0.000	0.000	0.000
386	A	422	LEU	0	-0.011	0.030	16.796	0.014	0.014	0.000	0.000	0.000	0.000
387	A	423	SER	0	0.004	-0.015	17.334	0.014	0.014	0.000	0.000	0.000	0.000
388	A	424	SER	0	-0.011	-0.001	12.732	0.044	0.044	0.000	0.000	0.000	0.000
389	A	425	VAL	0	-0.074	-0.043	11.514	0.104	0.104	0.000	0.000	0.000	0.000
390	A	426	VAL	0	-0.021	0.006	13.967	-0.044	-0.044	0.000	0.000	0.000	0.000
391	A	427	LYS	1	0.784	0.871	13.977	-0.629	-0.629	0.000	0.000	0.000	0.000
392	A	428	PRO	0	-0.009	-0.021	19.025	-0.035	-0.035	0.000	0.000	0.000	0.000
393	A	429	GLY	0	-0.025	-0.008	22.206	0.002	0.002	0.000	0.000	0.000	0.000
394	A	430	ALA	0	-0.021	0.003	20.110	-0.017	-0.017	0.000	0.000	0.000	0.000
395	A	431	VAL	0	-0.010	0.002	22.019	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	432	ARG	1	0.886	0.947	22.800	-0.128	-0.128	0.000	0.000	0.000	0.000
397	A	433	ILE	0	-0.048	-0.022	20.654	-0.015	-0.015	0.000	0.000	0.000	0.000
398	A	434	ALA	0	0.043	0.039	24.331	0.009	0.009	0.000	0.000	0.000	0.000
399	A	435	THR	0	-0.033	-0.030	22.187	0.002	0.002	0.000	0.000	0.000	0.000
400	A	436	THR	0	-0.024	0.000	24.956	-0.010	-0.010	0.000	0.000	0.000	0.000
401	A	437	GLY	0	0.014	0.006	25.075	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	438	TYR	0	-0.095	-0.092	24.561	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	439	THR	0	0.022	0.006	25.421	0.013	0.013	0.000	0.000	0.000	0.000
404	A	440	ASP	-1	-0.780	-0.873	26.819	0.047	0.047	0.000	0.000	0.000	0.000
405	A	441	ASN	0	0.021	0.010	28.956	0.011	0.011	0.000	0.000	0.000	0.000
406	A	442	GLY	0	0.043	0.015	27.643	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	443	ILE	0	-0.091	-0.019	22.536	0.015	0.015	0.000	0.000	0.000	0.000
408	A	444	THR	0	0.059	0.036	24.231	-0.014	-0.014	0.000	0.000	0.000	0.000
409	A	445	CYS	0	-0.021	-0.026	21.111	0.014	0.014	0.000	0.000	0.000	0.000
410	A	446	SER	0	-0.007	0.008	21.232	-0.017	-0.017	0.000	0.000	0.000	0.000
411	A	447	ALA	0	0.000	0.005	19.501	0.028	0.028	0.000	0.000	0.000	0.000
412	A	448	PHE	0	0.033	0.004	18.827	-0.014	-0.014	0.000	0.000	0.000	0.000
413	A	449	GLU	-1	-0.796	-0.855	18.452	0.112	0.112	0.000	0.000	0.000	0.000
414	A	450	ASN	0	-0.009	-0.018	15.005	-0.022	-0.022	0.000	0.000	0.000	0.000
415	A	451	THR	0	0.032	0.002	18.642	-0.013	-0.013	0.000	0.000	0.000	0.000
416	A	452	ASP	-1	-0.797	-0.846	14.158	0.376	0.376	0.000	0.000	0.000	0.000
417	A	453	GLY	0	0.003	0.010	16.002	-0.018	-0.018	0.000	0.000	0.000	0.000
418	A	454	THR	0	-0.100	-0.078	11.685	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	455	TYR	0	-0.011	-0.025	14.473	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	456	ALA	0	0.017	0.003	13.619	0.069	0.069	0.000	0.000	0.000	0.000
421	A	457	PHE	0	-0.020	-0.020	14.789	-0.068	-0.068	0.000	0.000	0.000	0.000
422	A	458	VAL	0	0.033	0.013	15.381	0.078	0.078	0.000	0.000	0.000	0.000
423	A	459	LEU	0	-0.020	-0.005	17.600	-0.055	-0.055	0.000	0.000	0.000	0.000
424	A	460	ILE	0	0.018	0.015	18.973	0.037	0.037	0.000	0.000	0.000	0.000
425	A	461	ASN	0	-0.027	-0.035	21.023	-0.037	-0.037	0.000	0.000	0.000	0.000
426	A	462	ASN	0	0.009	-0.027	22.704	0.001	0.001	0.000	0.000	0.000	0.000
427	A	463	ASN	0	-0.032	-0.003	25.401	-0.019	-0.019	0.000	0.000	0.000	0.000
428	A	464	GLU	-1	-0.887	-0.950	25.205	0.077	0.077	0.000	0.000	0.000	0.000
429	A	465	LYS	1	0.895	0.950	24.655	-0.003	-0.003	0.000	0.000	0.000	0.000
430	A	466	SER	0	-0.017	-0.016	18.681	0.001	0.001	0.000	0.000	0.000	0.000
431	A	467	LYS	1	0.837	0.919	20.107	-0.053	-0.053	0.000	0.000	0.000	0.000
432	A	468	LYS	1	0.803	0.897	15.447	0.161	0.161	0.000	0.000	0.000	0.000
433	A	469	ILE	0	-0.017	-0.010	17.598	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	470	THR	0	-0.011	-0.002	16.993	-0.013	-0.013	0.000	0.000	0.000	0.000
435	A	471	VAL	0	0.009	0.007	15.439	0.024	0.024	0.000	0.000	0.000	0.000
436	A	472	SER	0	0.009	-0.020	16.621	-0.041	-0.041	0.000	0.000	0.000	0.000
437	A	473	ASP	-1	-0.769	-0.872	16.290	-0.019	-0.019	0.000	0.000	0.000	0.000
438	A	474	GLY	0	0.030	0.024	19.051	0.009	0.009	0.000	0.000	0.000	0.000
439	A	475	GLN	0	-0.128	-0.059	18.931	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	476	ARG	1	0.833	0.909	12.441	0.192	0.192	0.000	0.000	0.000	0.000
441	A	477	HIS	0	0.079	0.047	16.289	0.040	0.040	0.000	0.000	0.000	0.000
442	A	478	PHE	0	0.019	0.018	12.040	-0.085	-0.085	0.000	0.000	0.000	0.000
443	A	479	ALA	0	0.005	-0.002	13.456	0.055	0.055	0.000	0.000	0.000	0.000
444	A	480	TYR	0	-0.017	-0.031	9.775	-0.068	-0.068	0.000	0.000	0.000	0.000
445	A	481	ASP	-1	-0.814	-0.892	13.628	-0.115	-0.115	0.000	0.000	0.000	0.000
446	A	482	VAL	0	0.052	0.044	15.576	0.033	0.033	0.000	0.000	0.000	0.000
447	A	483	PRO	0	0.040	0.026	15.372	-0.051	-0.051	0.000	0.000	0.000	0.000
448	A	484	GLY	0	0.021	0.039	18.418	0.005	0.005	0.000	0.000	0.000	0.000
449	A	485	LYS	1	0.816	0.888	21.412	-0.077	-0.077	0.000	0.000	0.000	0.000
450	A	486	SER	0	-0.045	-0.032	18.113	0.026	0.026	0.000	0.000	0.000	0.000
451	A	487	VAL	0	0.034	0.013	18.348	-0.026	-0.026	0.000	0.000	0.000	0.000
452	A	488	THR	0	-0.031	-0.009	14.280	0.034	0.034	0.000	0.000	0.000	0.000
453	A	489	SER	0	0.000	-0.010	13.577	-0.096	-0.096	0.000	0.000	0.000	0.000
454	A	490	TYR	0	0.005	-0.015	10.666	0.170	0.170	0.000	0.000	0.000	0.000
455	A	491	ARG	1	0.874	0.918	9.701	-0.772	-0.772	0.000	0.000	0.000	0.000
456	A	492	TRP	0	-0.030	-0.023	8.799	0.126	0.126	0.000	0.000	0.000	0.000
457	A	493	ALA	0	0.037	0.028	10.441	0.010	0.010	0.000	0.000	0.000	0.000
458	A	494	LYS	1	0.888	0.940	12.358	-0.161	-0.161	0.000	0.000	0.000	0.000
459	A	495	SER	0	-0.035	-0.018	15.017	-0.014	-0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:THR)