FMO DATABASE

FMODB ID: K34Q3

Calculation Name: 3TJ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TJ1

Chain ID: A

ChEMBL ID:

UniProt ID: P36070

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	483
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9302903.231481
FMO2-HF: Nuclear repulsion	9103927.162523
FMO2-HF: Total energy	-198976.068958
FMO2-MP2: Total energy	-199555.118651

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:46:VAL)

Summations of interaction energy for fragment #1(A:46:VAL)

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.
-2.393	-1.021	-0.02	-0.68	-0.672	0.001

Interaction energy analysis for fragmet #1(A:46:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.017

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	48	SER	0	0.015	0.007	3.890	-0.813	0.559	-0.020	-0.680	-0.672	0.001
4	A	49	ALA	0	0.032	0.006	6.760	0.236	0.236	0.000	0.000	0.000	0.000
5	A	50	ALA	0	0.047	0.016	9.795	0.046	0.046	0.000	0.000	0.000	0.000
6	A	51	MET	0	-0.023	0.010	6.593	0.065	0.065	0.000	0.000	0.000	0.000
7	A	52	TYR	0	0.072	0.030	7.038	-0.058	-0.058	0.000	0.000	0.000	0.000
8	A	53	SER	0	0.012	0.001	8.872	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	54	ARG	1	0.926	0.929	10.553	0.060	0.060	0.000	0.000	0.000	0.000
10	A	55	PHE	0	0.015	0.018	8.581	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	56	VAL	0	0.035	0.022	10.671	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	57	LYS	1	0.925	0.954	13.492	-0.223	-0.223	0.000	0.000	0.000	0.000
13	A	58	SER	0	0.015	0.013	13.956	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	59	ALA	0	0.038	0.028	13.826	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	60	LEU	0	-0.032	-0.027	15.744	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	61	ASP	-1	-0.885	-0.935	18.674	0.082	0.082	0.000	0.000	0.000	0.000
17	A	62	ASP	-1	-0.972	-0.998	16.825	0.072	0.072	0.000	0.000	0.000	0.000
18	A	63	LEU	0	-0.014	-0.003	19.757	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	64	ASP	-1	-0.894	-0.960	21.489	0.103	0.103	0.000	0.000	0.000	0.000
20	A	65	LYS	1	0.835	0.928	20.699	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	66	ASN	0	-0.058	-0.048	24.306	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	67	ASP	-1	-0.816	-0.884	18.553	0.085	0.085	0.000	0.000	0.000	0.000
23	A	68	SER	0	0.017	-0.013	19.904	0.009	0.009	0.000	0.000	0.000	0.000
24	A	69	THR	0	-0.037	0.004	16.535	0.037	0.037	0.000	0.000	0.000	0.000
25	A	70	GLN	0	0.084	0.038	10.874	0.031	0.031	0.000	0.000	0.000	0.000
26	A	71	ILE	0	0.021	0.001	13.902	0.073	0.073	0.000	0.000	0.000	0.000
27	A	72	GLY	0	0.031	0.016	15.949	0.044	0.044	0.000	0.000	0.000	0.000
28	A	73	ILE	0	-0.016	-0.002	10.515	0.033	0.033	0.000	0.000	0.000	0.000
29	A	74	ILE	0	-0.029	-0.016	11.608	0.090	0.090	0.000	0.000	0.000	0.000
30	A	75	ALA	0	-0.016	-0.023	12.762	0.048	0.048	0.000	0.000	0.000	0.000
31	A	76	ASN	0	0.026	0.007	14.236	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	77	GLN	0	-0.019	-0.001	6.736	-0.143	-0.143	0.000	0.000	0.000	0.000
33	A	78	VAL	0	-0.050	-0.047	11.915	0.039	0.039	0.000	0.000	0.000	0.000
34	A	79	ALA	0	0.018	0.018	14.604	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	80	LEU	0	-0.045	-0.010	11.976	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	81	PRO	0	-0.015	-0.007	15.892	0.009	0.009	0.000	0.000	0.000	0.000
37	A	82	SER	0	-0.068	-0.043	16.433	0.032	0.032	0.000	0.000	0.000	0.000
38	A	83	LYS	1	0.962	0.970	16.978	-0.167	-0.167	0.000	0.000	0.000	0.000
39	A	84	ASN	0	-0.052	-0.008	12.944	0.013	0.013	0.000	0.000	0.000	0.000
40	A	85	PRO	0	0.041	0.016	11.243	0.051	0.051	0.000	0.000	0.000	0.000
41	A	86	GLU	-1	-0.936	-0.977	8.717	0.446	0.446	0.000	0.000	0.000	0.000
42	A	87	ARG	1	0.873	0.951	8.994	-0.280	-0.280	0.000	0.000	0.000	0.000
43	A	88	ILE	0	-0.070	-0.019	9.143	0.191	0.191	0.000	0.000	0.000	0.000
44	A	89	ASN	0	0.031	0.014	5.997	-0.515	-0.515	0.000	0.000	0.000	0.000
45	A	90	ASP	-1	-0.818	-0.935	10.158	0.600	0.600	0.000	0.000	0.000	0.000
46	A	91	LYS	1	0.916	0.970	7.530	-0.651	-0.651	0.000	0.000	0.000	0.000
47	A	92	ASN	0	0.018	-0.009	5.490	-0.619	-0.619	0.000	0.000	0.000	0.000
48	A	93	LEU	0	0.049	0.029	9.873	-0.156	-0.156	0.000	0.000	0.000	0.000
49	A	94	ASN	0	0.016	-0.012	13.299	-0.115	-0.115	0.000	0.000	0.000	0.000
50	A	95	ILE	0	-0.046	-0.011	10.165	-0.081	-0.081	0.000	0.000	0.000	0.000
51	A	96	LEU	0	0.016	0.014	13.788	-0.080	-0.080	0.000	0.000	0.000	0.000
52	A	97	LEU	0	0.030	0.014	15.350	-0.073	-0.073	0.000	0.000	0.000	0.000
53	A	98	ASP	-1	-0.818	-0.885	17.827	0.260	0.260	0.000	0.000	0.000	0.000
54	A	99	ILE	0	-0.041	-0.018	15.550	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	100	LEU	0	-0.004	0.022	18.305	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	101	SER	0	-0.035	-0.057	21.192	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	102	SER	0	-0.112	-0.064	22.340	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	103	ASN	0	0.007	-0.007	24.253	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	104	ILE	0	0.046	0.036	24.877	0.007	0.007	0.000	0.000	0.000	0.000
60	A	105	ASN	0	-0.024	-0.037	26.351	0.002	0.002	0.000	0.000	0.000	0.000
61	A	106	ARG	1	0.861	0.951	20.596	-0.146	-0.146	0.000	0.000	0.000	0.000
62	A	107	ILE	0	-0.033	-0.030	21.498	0.004	0.004	0.000	0.000	0.000	0.000
63	A	108	GLU	-1	-0.871	-0.922	24.768	0.104	0.104	0.000	0.000	0.000	0.000
64	A	109	SER	0	-0.030	0.007	27.132	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	110	SER	0	0.032	0.004	27.769	0.010	0.010	0.000	0.000	0.000	0.000
66	A	111	ARG	1	0.897	0.955	24.530	-0.094	-0.094	0.000	0.000	0.000	0.000
67	A	112	GLY	0	0.017	0.013	22.999	0.014	0.014	0.000	0.000	0.000	0.000
68	A	113	THR	0	-0.034	-0.021	23.798	0.009	0.009	0.000	0.000	0.000	0.000
69	A	114	PHE	0	0.034	0.027	18.277	0.006	0.006	0.000	0.000	0.000	0.000
70	A	115	LEU	0	0.033	0.023	17.024	0.017	0.017	0.000	0.000	0.000	0.000
71	A	116	ILE	0	0.015	0.010	20.291	0.026	0.026	0.000	0.000	0.000	0.000
72	A	117	GLN	0	0.017	-0.003	23.134	0.009	0.009	0.000	0.000	0.000	0.000
73	A	118	SER	0	-0.026	-0.024	18.340	0.001	0.001	0.000	0.000	0.000	0.000
74	A	119	ILE	0	-0.020	-0.001	18.532	0.022	0.022	0.000	0.000	0.000	0.000
75	A	120	ILE	0	0.000	0.016	20.564	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	121	ASN	0	-0.044	-0.023	22.811	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	122	PHE	0	0.015	0.029	15.512	0.005	0.005	0.000	0.000	0.000	0.000
78	A	123	GLU	-1	-0.833	-0.940	20.193	0.214	0.214	0.000	0.000	0.000	0.000
79	A	124	LYS	1	0.928	0.970	20.657	-0.167	-0.167	0.000	0.000	0.000	0.000
80	A	125	TRP	0	0.074	0.046	21.283	0.013	0.013	0.000	0.000	0.000	0.000
81	A	126	TRP	0	0.038	0.003	22.363	0.009	0.009	0.000	0.000	0.000	0.000
82	A	127	GLU	-1	-0.985	-1.000	22.322	0.186	0.186	0.000	0.000	0.000	0.000
83	A	128	LEU	0	-0.032	0.007	17.229	0.017	0.017	0.000	0.000	0.000	0.000
84	A	129	PRO	0	0.040	0.018	16.440	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	130	PRO	0	0.022	0.006	19.727	0.012	0.012	0.000	0.000	0.000	0.000
86	A	131	HIS	0	0.028	0.004	18.709	0.003	0.003	0.000	0.000	0.000	0.000
87	A	132	THR	0	0.004	0.004	15.686	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	133	LEU	0	0.009	0.011	18.323	0.002	0.002	0.000	0.000	0.000	0.000
89	A	134	SER	0	-0.024	-0.013	21.682	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	135	LYS	1	0.854	0.939	17.449	-0.311	-0.311	0.000	0.000	0.000	0.000
91	A	136	TYR	0	-0.019	-0.012	20.266	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	137	ILE	0	0.014	-0.002	21.934	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	138	TYR	0	-0.018	-0.009	23.954	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	139	PHE	0	0.042	0.022	22.198	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	140	ILE	0	0.018	0.006	24.351	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	141	LYS	1	0.906	0.949	26.933	-0.148	-0.148	0.000	0.000	0.000	0.000
97	A	142	ILE	0	0.020	0.025	26.870	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	143	LEU	0	0.006	-0.006	25.914	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	144	CYS	0	-0.043	-0.022	28.598	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	145	SER	0	-0.022	-0.017	31.882	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	146	SER	0	-0.030	-0.010	31.030	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	147	ILE	0	-0.025	-0.008	29.124	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	148	PRO	0	0.054	0.018	32.509	0.006	0.006	0.000	0.000	0.000	0.000
104	A	149	LYS	1	0.943	0.975	30.895	-0.113	-0.113	0.000	0.000	0.000	0.000
105	A	150	TRP	0	0.060	0.021	27.806	0.002	0.002	0.000	0.000	0.000	0.000
106	A	151	TRP	0	0.055	0.025	31.201	0.009	0.009	0.000	0.000	0.000	0.000
107	A	152	GLN	0	0.003	0.037	33.420	0.001	0.001	0.000	0.000	0.000	0.000
108	A	153	ASP	-1	-0.878	-0.935	29.708	0.125	0.125	0.000	0.000	0.000	0.000
109	A	154	VAL	0	0.006	-0.008	28.145	0.003	0.003	0.000	0.000	0.000	0.000
110	A	155	SER	0	-0.016	-0.043	30.351	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	156	MET	0	0.010	0.019	32.635	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	157	ILE	0	0.035	0.027	26.713	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	158	LEU	0	-0.057	-0.001	30.380	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	159	VAL	0	0.033	0.017	32.288	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	160	SER	0	-0.069	-0.034	31.688	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	161	CYS	0	-0.040	-0.025	29.984	0.003	0.003	0.000	0.000	0.000	0.000
117	A	162	PHE	0	0.035	0.011	32.615	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	163	ILE	0	0.007	0.021	32.893	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	164	LEU	0	-0.048	-0.019	29.844	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	165	PRO	0	-0.036	-0.019	33.041	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	166	ILE	0	0.109	0.051	34.485	0.006	0.006	0.000	0.000	0.000	0.000
122	A	167	LYS	1	0.922	0.951	33.434	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	168	GLN	0	-0.011	-0.019	29.860	0.008	0.008	0.000	0.000	0.000	0.000
124	A	169	THR	0	0.027	0.015	30.414	0.008	0.008	0.000	0.000	0.000	0.000
125	A	170	VAL	0	-0.048	-0.019	31.997	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	171	CYS	0	0.100	0.044	28.347	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	172	HIS	0	0.015	0.006	28.879	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	173	HIS	0	-0.025	-0.010	32.161	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	174	ASP	-1	-0.926	-0.945	32.409	0.110	0.110	0.000	0.000	0.000	0.000
130	A	175	MET	0	-0.072	-0.033	30.179	0.000	0.000	0.000	0.000	0.000	0.000
131	A	176	LEU	0	0.025	0.012	33.137	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	177	LYS	1	0.967	0.997	36.332	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	178	TYR	0	-0.077	-0.041	34.319	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	179	PHE	0	0.056	-0.004	31.661	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	180	LEU	0	-0.007	0.014	37.126	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	181	ARG	1	0.910	0.969	39.852	-0.082	-0.082	0.000	0.000	0.000	0.000
137	A	182	MET	0	-0.018	-0.011	36.298	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	183	ILE	0	-0.015	-0.001	36.291	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	184	PRO	0	0.056	0.046	40.643	0.001	0.001	0.000	0.000	0.000	0.000
140	A	185	SER	0	0.009	-0.004	42.972	0.000	0.000	0.000	0.000	0.000	0.000
141	A	186	SER	0	-0.041	-0.039	39.236	0.000	0.000	0.000	0.000	0.000	0.000
142	A	187	MET	0	0.025	0.009	41.219	0.001	0.001	0.000	0.000	0.000	0.000
143	A	188	GLY	0	0.027	0.034	43.686	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	189	PHE	0	0.040	0.008	37.468	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	190	ILE	0	0.019	0.018	37.966	0.002	0.002	0.000	0.000	0.000	0.000
146	A	191	ASP	-1	-0.862	-0.932	40.588	0.062	0.062	0.000	0.000	0.000	0.000
147	A	192	THR	0	-0.052	-0.040	41.682	0.000	0.000	0.000	0.000	0.000	0.000
148	A	193	TYR	0	-0.035	-0.043	35.962	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	194	LEU	0	0.022	0.014	39.859	0.002	0.002	0.000	0.000	0.000	0.000
150	A	195	ALA	0	0.027	0.032	41.873	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	196	LYS	1	0.861	0.935	36.115	-0.090	-0.090	0.000	0.000	0.000	0.000
152	A	197	PHE	0	-0.026	-0.036	34.703	0.002	0.002	0.000	0.000	0.000	0.000
153	A	198	PHE	0	0.004	0.017	39.053	0.001	0.001	0.000	0.000	0.000	0.000
154	A	199	PRO	0	-0.034	-0.012	39.356	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	200	ASN	0	0.023	0.007	41.337	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	201	LYS	1	1.048	1.025	43.842	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	202	ASN	0	0.054	0.019	44.609	0.000	0.000	0.000	0.000	0.000	0.000
158	A	203	ASP	-1	-0.855	-0.921	38.832	0.075	0.075	0.000	0.000	0.000	0.000
159	A	204	THR	0	-0.025	-0.020	37.587	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	205	ARG	1	1.070	1.025	41.002	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	206	ARG	1	0.906	0.966	33.543	-0.094	-0.094	0.000	0.000	0.000	0.000
162	A	207	LYS	1	0.922	0.965	34.698	-0.086	-0.086	0.000	0.000	0.000	0.000
163	A	208	LEU	0	0.018	0.017	39.075	0.002	0.002	0.000	0.000	0.000	0.000
164	A	209	VAL	0	0.014	0.003	41.710	0.000	0.000	0.000	0.000	0.000	0.000
165	A	210	ASN	0	-0.032	-0.029	36.806	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	211	TYR	0	-0.001	-0.015	38.255	0.003	0.003	0.000	0.000	0.000	0.000
167	A	212	THR	0	-0.017	-0.002	40.642	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	213	SER	0	0.031	0.016	40.787	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	214	ASN	0	-0.023	0.007	36.666	0.002	0.002	0.000	0.000	0.000	0.000
170	A	215	LEU	0	0.030	0.025	40.281	0.001	0.001	0.000	0.000	0.000	0.000
171	A	216	LEU	0	0.026	0.019	43.158	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	217	LYS	1	0.909	0.969	36.493	-0.094	-0.094	0.000	0.000	0.000	0.000
173	A	218	LEU	0	-0.013	-0.023	40.313	0.000	0.000	0.000	0.000	0.000	0.000
174	A	219	ARG	1	0.920	0.967	42.173	-0.053	-0.053	0.000	0.000	0.000	0.000
175	A	220	GLY	0	0.001	0.015	45.030	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	221	TYR	0	-0.103	-0.091	38.568	0.000	0.000	0.000	0.000	0.000	0.000
177	A	222	CYS	0	-0.066	-0.018	43.579	0.001	0.001	0.000	0.000	0.000	0.000
178	A	223	SER	0	0.068	0.038	45.567	0.000	0.000	0.000	0.000	0.000	0.000
179	A	224	GLU	-1	-0.895	-0.958	47.451	0.058	0.058	0.000	0.000	0.000	0.000
180	A	225	LEU	0	0.020	0.001	43.538	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	226	GLY	0	-0.003	-0.005	47.887	0.000	0.000	0.000	0.000	0.000	0.000
182	A	227	PHE	0	-0.008	-0.007	50.004	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	228	GLN	0	0.073	0.043	48.451	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	229	ILE	0	-0.019	0.002	45.261	0.001	0.001	0.000	0.000	0.000	0.000
185	A	230	TRP	0	0.031	0.005	48.113	0.000	0.000	0.000	0.000	0.000	0.000
186	A	231	SER	0	-0.023	-0.023	51.387	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	232	LEU	0	0.005	0.020	44.729	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	233	LEU	0	-0.022	-0.017	46.861	0.000	0.000	0.000	0.000	0.000	0.000
189	A	234	ILE	0	-0.005	0.003	49.624	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	235	GLU	-1	-0.879	-0.945	51.540	0.045	0.045	0.000	0.000	0.000	0.000
191	A	236	LYS	1	0.890	0.952	45.697	-0.058	-0.058	0.000	0.000	0.000	0.000
192	A	237	ILE	0	0.007	-0.009	50.269	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	238	ILE	0	0.015	0.004	52.339	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	239	SER	0	-0.039	-0.008	51.386	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	240	ILE	0	-0.035	-0.021	48.490	0.000	0.000	0.000	0.000	0.000	0.000
196	A	241	ASP	-1	-0.777	-0.881	52.666	0.034	0.034	0.000	0.000	0.000	0.000
197	A	242	VAL	0	-0.013	-0.007	56.329	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	243	GLU	-1	-0.971	-0.971	52.793	0.036	0.036	0.000	0.000	0.000	0.000
199	A	244	LEU	0	-0.014	-0.012	54.778	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	245	GLN	0	0.044	0.012	56.489	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	246	ASN	0	0.052	0.020	58.233	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	247	GLU	-1	-0.857	-0.959	53.897	0.036	0.036	0.000	0.000	0.000	0.000
203	A	248	LEU	0	-0.130	-0.061	58.472	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	249	ASP	-1	-0.947	-0.975	61.162	0.026	0.026	0.000	0.000	0.000	0.000
205	A	250	GLU	-1	-0.997	-0.985	57.861	0.029	0.029	0.000	0.000	0.000	0.000
206	A	251	LEU	0	-0.079	-0.027	59.776	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	252	ASP	-1	-0.984	-0.985	63.013	0.023	0.023	0.000	0.000	0.000	0.000
208	A	322	THR	0	0.072	0.031	53.550	0.000	0.000	0.000	0.000	0.000	0.000
209	A	323	GLN	0	0.010	0.001	56.218	0.001	0.001	0.000	0.000	0.000	0.000
210	A	324	GLY	0	0.015	0.009	51.990	0.001	0.001	0.000	0.000	0.000	0.000
211	A	325	ILE	0	0.093	0.053	51.440	0.002	0.002	0.000	0.000	0.000	0.000
212	A	326	LYS	1	0.928	0.956	51.892	-0.031	-0.031	0.000	0.000	0.000	0.000
213	A	327	GLU	-1	-0.991	-0.998	47.175	0.045	0.045	0.000	0.000	0.000	0.000
214	A	328	LEU	0	0.018	0.006	49.231	0.003	0.003	0.000	0.000	0.000	0.000
215	A	329	SER	0	0.004	0.020	51.259	0.001	0.001	0.000	0.000	0.000	0.000
216	A	330	THR	0	-0.027	-0.028	48.705	0.002	0.002	0.000	0.000	0.000	0.000
217	A	331	LYS	1	0.816	0.905	44.952	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	332	LEU	0	0.029	0.023	48.605	0.002	0.002	0.000	0.000	0.000	0.000
219	A	333	ASP	-1	-0.769	-0.866	51.679	0.040	0.040	0.000	0.000	0.000	0.000
220	A	334	SER	0	-0.072	-0.044	46.691	0.001	0.001	0.000	0.000	0.000	0.000
221	A	335	ILE	0	-0.023	-0.003	46.792	0.002	0.002	0.000	0.000	0.000	0.000
222	A	336	LEU	0	0.024	0.017	48.954	0.001	0.001	0.000	0.000	0.000	0.000
223	A	337	THR	0	0.007	-0.006	50.855	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	338	LEU	0	-0.038	0.002	44.755	0.000	0.000	0.000	0.000	0.000	0.000
225	A	339	VAL	0	-0.005	-0.017	49.151	0.000	0.000	0.000	0.000	0.000	0.000
226	A	340	SER	0	0.011	-0.006	51.007	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	341	THR	0	-0.003	0.010	49.989	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	342	HIS	0	0.034	0.023	47.120	0.000	0.000	0.000	0.000	0.000	0.000
229	A	343	VAL	0	-0.037	-0.026	50.513	0.000	0.000	0.000	0.000	0.000	0.000
230	A	344	GLU	-1	-0.888	-0.946	53.944	0.036	0.036	0.000	0.000	0.000	0.000
231	A	345	GLU	-1	-0.982	-0.983	48.834	0.052	0.052	0.000	0.000	0.000	0.000
232	A	346	GLN	0	-0.005	-0.018	49.850	0.000	0.000	0.000	0.000	0.000	0.000
233	A	347	VAL	0	-0.079	-0.011	53.625	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	348	THR	0	0.057	0.033	56.599	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	349	PRO	0	0.044	0.003	58.661	0.000	0.000	0.000	0.000	0.000	0.000
236	A	350	GLU	-1	-0.903	-0.951	57.981	0.036	0.036	0.000	0.000	0.000	0.000
237	A	351	SER	0	-0.051	-0.061	55.722	0.000	0.000	0.000	0.000	0.000	0.000
238	A	352	LEU	0	-0.082	-0.034	57.896	0.001	0.001	0.000	0.000	0.000	0.000
239	A	353	GLU	-1	-0.935	-0.954	61.062	0.031	0.031	0.000	0.000	0.000	0.000
240	A	354	SER	0	-0.061	-0.042	60.147	0.000	0.000	0.000	0.000	0.000	0.000
241	A	355	GLY	0	0.044	0.025	56.592	0.001	0.001	0.000	0.000	0.000	0.000
242	A	356	GLU	-1	-0.997	-1.003	51.720	0.047	0.047	0.000	0.000	0.000	0.000
243	A	357	GLY	0	0.106	0.059	55.231	0.001	0.001	0.000	0.000	0.000	0.000
244	A	358	VAL	0	0.014	0.012	57.149	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	359	GLY	0	-0.021	-0.018	56.610	0.000	0.000	0.000	0.000	0.000	0.000
246	A	360	VAL	0	-0.029	-0.009	53.213	0.001	0.001	0.000	0.000	0.000	0.000
247	A	361	PHE	0	0.077	0.038	56.064	0.000	0.000	0.000	0.000	0.000	0.000
248	A	362	ASN	0	0.058	0.024	59.679	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	363	THR	0	-0.075	-0.021	55.022	0.000	0.000	0.000	0.000	0.000	0.000
250	A	364	LEU	0	0.068	0.028	54.858	0.000	0.000	0.000	0.000	0.000	0.000
251	A	365	THR	0	0.013	0.001	58.444	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	366	THR	0	-0.057	-0.030	59.847	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	367	LEU	0	-0.034	-0.020	54.879	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	368	PHE	0	0.033	0.026	59.186	0.000	0.000	0.000	0.000	0.000	0.000
255	A	369	LYS	1	0.964	0.977	61.874	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	370	THR	0	-0.050	-0.026	60.242	0.000	0.000	0.000	0.000	0.000	0.000
257	A	371	HIS	1	0.818	0.912	55.904	-0.040	-0.040	0.000	0.000	0.000	0.000
258	A	372	VAL	0	0.040	0.025	59.268	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	373	LEU	0	-0.004	0.026	61.561	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	374	PRO	0	-0.058	-0.038	63.391	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	375	THR	0	-0.053	-0.021	59.761	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	376	TYR	0	-0.015	-0.020	62.905	0.000	0.000	0.000	0.000	0.000	0.000
263	A	377	TYR	0	0.033	0.002	64.122	0.000	0.000	0.000	0.000	0.000	0.000
264	A	378	THR	0	0.017	0.030	60.190	0.000	0.000	0.000	0.000	0.000	0.000
265	A	379	ARG	1	0.904	0.984	60.638	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	380	SER	0	-0.003	-0.032	57.463	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	381	ILE	0	0.006	0.014	55.417	0.000	0.000	0.000	0.000	0.000	0.000
268	A	382	GLN	0	-0.009	-0.014	58.321	0.002	0.002	0.000	0.000	0.000	0.000
269	A	383	TYR	0	0.008	-0.019	59.701	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	384	ILE	0	0.014	0.023	54.793	0.000	0.000	0.000	0.000	0.000	0.000
271	A	385	MET	0	-0.019	-0.005	58.456	0.000	0.000	0.000	0.000	0.000	0.000
272	A	386	PHE	0	-0.011	0.013	61.826	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	387	HIS	0	0.007	-0.010	57.060	0.000	0.000	0.000	0.000	0.000	0.000
274	A	388	VAL	0	0.031	0.020	58.856	0.000	0.000	0.000	0.000	0.000	0.000
275	A	389	SER	0	-0.053	-0.047	60.649	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	390	GLN	0	-0.056	-0.045	64.151	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	391	GLN	0	-0.011	0.014	59.482	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	392	GLN	0	0.020	0.006	62.857	0.000	0.000	0.000	0.000	0.000	0.000
279	A	393	LEU	0	0.000	0.013	65.770	0.000	0.000	0.000	0.000	0.000	0.000
280	A	394	GLU	-1	-0.795	-0.921	67.276	0.028	0.028	0.000	0.000	0.000	0.000
281	A	395	LEU	0	-0.015	0.017	62.138	0.000	0.000	0.000	0.000	0.000	0.000
282	A	396	MET	0	-0.026	-0.003	66.349	0.000	0.000	0.000	0.000	0.000	0.000
283	A	397	ASP	-1	-0.893	-0.930	68.754	0.024	0.024	0.000	0.000	0.000	0.000
284	A	398	SER	0	-0.040	-0.041	67.361	0.000	0.000	0.000	0.000	0.000	0.000
285	A	399	PHE	0	-0.006	-0.001	66.254	0.000	0.000	0.000	0.000	0.000	0.000
286	A	400	LEU	0	0.006	0.002	68.632	0.000	0.000	0.000	0.000	0.000	0.000
287	A	401	VAL	0	0.039	0.017	71.946	0.000	0.000	0.000	0.000	0.000	0.000
288	A	402	THR	0	-0.031	-0.010	67.738	0.000	0.000	0.000	0.000	0.000	0.000
289	A	403	LEU	0	-0.031	-0.021	69.005	0.000	0.000	0.000	0.000	0.000	0.000
290	A	404	ILE	0	-0.037	0.002	72.156	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	405	ASP	-1	-0.884	-0.940	73.242	0.024	0.024	0.000	0.000	0.000	0.000
292	A	406	ILE	0	-0.068	-0.046	69.001	0.000	0.000	0.000	0.000	0.000	0.000
293	A	407	SER	0	-0.047	-0.048	73.435	0.000	0.000	0.000	0.000	0.000	0.000
294	A	408	PHE	0	-0.055	-0.032	76.087	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	409	ALA	0	0.031	0.042	75.889	0.000	0.000	0.000	0.000	0.000	0.000
296	A	410	VAL	0	-0.020	-0.030	77.899	0.000	0.000	0.000	0.000	0.000	0.000
297	A	411	ASN	0	0.013	-0.006	76.717	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	412	GLU	-1	-0.846	-0.900	72.049	0.026	0.026	0.000	0.000	0.000	0.000
299	A	413	ALA	0	0.027	0.010	73.659	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	414	ALA	0	0.013	-0.015	75.558	0.000	0.000	0.000	0.000	0.000	0.000
301	A	415	GLU	-1	-0.937	-0.966	72.399	0.023	0.023	0.000	0.000	0.000	0.000
302	A	416	LYS	1	0.903	0.956	68.486	-0.027	-0.027	0.000	0.000	0.000	0.000
303	A	417	LYS	1	0.940	1.005	72.580	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	418	ILE	0	-0.003	-0.008	75.483	0.000	0.000	0.000	0.000	0.000	0.000
305	A	419	LYS	1	0.896	0.964	67.587	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	420	SER	0	0.000	-0.021	71.416	0.001	0.001	0.000	0.000	0.000	0.000
307	A	421	LEU	0	-0.009	0.001	72.414	0.000	0.000	0.000	0.000	0.000	0.000
308	A	422	GLN	0	-0.026	-0.018	72.642	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	423	TYR	0	0.005	-0.016	65.071	0.000	0.000	0.000	0.000	0.000	0.000
310	A	424	LEU	0	-0.030	-0.003	70.974	0.000	0.000	0.000	0.000	0.000	0.000
311	A	425	GLY	0	0.045	0.012	73.663	0.000	0.000	0.000	0.000	0.000	0.000
312	A	426	SER	0	-0.001	-0.003	70.668	0.000	0.000	0.000	0.000	0.000	0.000
313	A	427	TYR	0	0.025	0.006	67.020	0.000	0.000	0.000	0.000	0.000	0.000
314	A	428	ILE	0	0.025	0.016	70.959	0.000	0.000	0.000	0.000	0.000	0.000
315	A	429	ALA	0	-0.031	-0.001	73.873	0.000	0.000	0.000	0.000	0.000	0.000
316	A	430	ARG	1	0.855	0.945	69.049	-0.024	-0.024	0.000	0.000	0.000	0.000
317	A	431	ALA	0	0.029	0.008	68.348	0.000	0.000	0.000	0.000	0.000	0.000
318	A	432	LYS	1	0.826	0.915	67.798	-0.026	-0.026	0.000	0.000	0.000	0.000
319	A	433	LYS	1	0.798	0.892	63.633	-0.030	-0.030	0.000	0.000	0.000	0.000
320	A	434	LEU	0	-0.028	0.002	69.285	0.000	0.000	0.000	0.000	0.000	0.000
321	A	435	SER	0	0.037	0.020	72.329	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	436	ARG	1	0.873	0.918	75.342	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	437	THR	0	-0.007	-0.007	78.157	0.000	0.000	0.000	0.000	0.000	0.000
324	A	438	GLN	0	0.077	0.044	71.562	0.000	0.000	0.000	0.000	0.000	0.000
325	A	439	ILE	0	-0.023	-0.010	75.351	0.000	0.000	0.000	0.000	0.000	0.000
326	A	440	ILE	0	0.017	-0.005	78.181	0.000	0.000	0.000	0.000	0.000	0.000
327	A	441	PHE	0	0.015	0.029	76.407	0.000	0.000	0.000	0.000	0.000	0.000
328	A	442	VAL	0	0.032	0.012	76.181	0.000	0.000	0.000	0.000	0.000	0.000
329	A	443	ALA	0	-0.012	-0.004	79.531	0.000	0.000	0.000	0.000	0.000	0.000
330	A	444	SER	0	0.046	0.010	82.736	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	445	TYR	0	-0.040	-0.006	81.188	0.000	0.000	0.000	0.000	0.000	0.000
332	A	446	LEU	0	-0.010	-0.014	79.660	0.000	0.000	0.000	0.000	0.000	0.000
333	A	447	THR	0	-0.015	-0.013	83.659	0.000	0.000	0.000	0.000	0.000	0.000
334	A	448	SER	0	-0.022	-0.001	86.205	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	449	TRP	0	0.008	-0.006	84.141	0.000	0.000	0.000	0.000	0.000	0.000
336	A	450	LEU	0	-0.035	-0.031	85.105	0.000	0.000	0.000	0.000	0.000	0.000
337	A	451	ASN	0	0.028	0.000	88.276	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	452	ARG	1	0.953	0.992	86.050	-0.017	-0.017	0.000	0.000	0.000	0.000
339	A	453	TYR	0	-0.011	0.010	86.353	0.000	0.000	0.000	0.000	0.000	0.000
340	A	454	VAL	0	-0.007	-0.016	90.519	0.000	0.000	0.000	0.000	0.000	0.000
341	A	455	ILE	0	-0.041	-0.016	93.647	0.000	0.000	0.000	0.000	0.000	0.000
342	A	456	GLU	-1	-0.938	-0.983	91.455	0.016	0.016	0.000	0.000	0.000	0.000
343	A	457	ARG	1	0.874	0.928	87.368	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	458	GLU	-1	-0.868	-0.921	93.896	0.013	0.013	0.000	0.000	0.000	0.000
345	A	459	GLU	-1	-0.968	-0.986	95.864	0.013	0.013	0.000	0.000	0.000	0.000
346	A	460	GLU	-1	-0.807	-0.899	92.351	0.015	0.015	0.000	0.000	0.000	0.000
347	A	461	VAL	0	-0.064	-0.023	93.519	0.000	0.000	0.000	0.000	0.000	0.000
348	A	462	ASP	-1	-0.863	-0.921	95.672	0.012	0.012	0.000	0.000	0.000	0.000
349	A	463	GLN	0	-0.022	-0.001	96.900	0.000	0.000	0.000	0.000	0.000	0.000
350	A	464	ARG	1	0.953	0.966	93.402	-0.014	-0.014	0.000	0.000	0.000	0.000
351	A	465	GLY	0	0.000	-0.003	92.400	0.000	0.000	0.000	0.000	0.000	0.000
352	A	466	GLY	0	0.056	0.036	90.584	0.000	0.000	0.000	0.000	0.000	0.000
353	A	467	MET	0	-0.009	-0.012	89.162	0.000	0.000	0.000	0.000	0.000	0.000
354	A	468	GLU	-1	-0.865	-0.933	84.523	0.016	0.016	0.000	0.000	0.000	0.000
355	A	469	ARG	1	0.793	0.879	85.038	-0.014	-0.014	0.000	0.000	0.000	0.000
356	A	470	PHE	0	0.031	0.016	86.580	0.000	0.000	0.000	0.000	0.000	0.000
357	A	471	LYS	1	0.957	0.991	78.575	-0.020	-0.020	0.000	0.000	0.000	0.000
358	A	472	HIS	0	-0.049	-0.037	79.676	0.000	0.000	0.000	0.000	0.000	0.000
359	A	473	PHE	0	0.026	0.018	82.470	0.000	0.000	0.000	0.000	0.000	0.000
360	A	474	TYR	0	-0.025	-0.040	83.527	0.000	0.000	0.000	0.000	0.000	0.000
361	A	475	ALA	0	0.011	-0.001	78.820	0.000	0.000	0.000	0.000	0.000	0.000
362	A	476	ALA	0	0.030	0.017	80.178	0.000	0.000	0.000	0.000	0.000	0.000
363	A	477	PHE	0	0.009	-0.008	81.775	0.000	0.000	0.000	0.000	0.000	0.000
364	A	478	GLN	0	0.034	0.010	77.415	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	479	ALA	0	-0.008	-0.003	78.101	0.000	0.000	0.000	0.000	0.000	0.000
366	A	480	LEU	0	0.001	0.004	79.219	0.000	0.000	0.000	0.000	0.000	0.000
367	A	481	CYS	0	-0.026	-0.007	82.024	0.000	0.000	0.000	0.000	0.000	0.000
368	A	482	TYR	0	0.019	0.005	73.789	0.000	0.000	0.000	0.000	0.000	0.000
369	A	483	ILE	0	0.010	0.006	77.292	0.000	0.000	0.000	0.000	0.000	0.000
370	A	484	PHE	0	0.015	0.008	79.126	0.000	0.000	0.000	0.000	0.000	0.000
371	A	485	CYS	0	-0.053	-0.024	79.777	0.000	0.000	0.000	0.000	0.000	0.000
372	A	486	PHE	0	0.000	-0.011	73.458	0.000	0.000	0.000	0.000	0.000	0.000
373	A	487	ARG	1	0.832	0.910	73.075	-0.022	-0.022	0.000	0.000	0.000	0.000
374	A	488	HIS	1	0.916	0.981	80.012	-0.017	-0.017	0.000	0.000	0.000	0.000
375	A	489	ASN	0	0.027	0.003	79.366	0.000	0.000	0.000	0.000	0.000	0.000
376	A	490	ILE	0	-0.009	-0.002	78.702	0.000	0.000	0.000	0.000	0.000	0.000
377	A	491	PHE	0	0.000	-0.014	81.386	0.000	0.000	0.000	0.000	0.000	0.000
378	A	492	ARG	1	0.927	1.000	85.530	-0.015	-0.015	0.000	0.000	0.000	0.000
379	A	493	ASP	-1	-0.837	-0.929	87.205	0.015	0.015	0.000	0.000	0.000	0.000
380	A	494	THR	0	-0.065	-0.040	88.106	0.000	0.000	0.000	0.000	0.000	0.000
381	A	495	ASP	-1	-0.920	-0.939	90.179	0.014	0.014	0.000	0.000	0.000	0.000
382	A	496	GLY	0	-0.046	-0.016	91.878	0.000	0.000	0.000	0.000	0.000	0.000
383	A	497	ASN	0	-0.031	-0.023	92.842	0.000	0.000	0.000	0.000	0.000	0.000
384	A	498	TRP	0	-0.034	-0.015	86.929	0.001	0.001	0.000	0.000	0.000	0.000
385	A	499	GLU	-1	-0.808	-0.919	86.050	0.016	0.016	0.000	0.000	0.000	0.000
386	A	500	CYS	0	-0.082	-0.052	86.835	0.000	0.000	0.000	0.000	0.000	0.000
387	A	501	GLU	-1	-0.863	-0.926	89.484	0.014	0.014	0.000	0.000	0.000	0.000
388	A	502	LEU	0	-0.021	-0.014	86.246	0.000	0.000	0.000	0.000	0.000	0.000
389	A	503	ASP	-1	-0.891	-0.939	90.725	0.014	0.014	0.000	0.000	0.000	0.000
390	A	504	LYS	1	0.913	0.971	93.804	-0.013	-0.013	0.000	0.000	0.000	0.000
391	A	505	PHE	0	-0.077	-0.052	88.103	0.000	0.000	0.000	0.000	0.000	0.000
392	A	506	PHE	0	0.050	0.009	85.826	0.000	0.000	0.000	0.000	0.000	0.000
393	A	507	GLN	0	0.067	0.042	91.546	0.000	0.000	0.000	0.000	0.000	0.000
394	A	508	ARG	1	0.971	0.987	94.194	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	509	MET	0	-0.024	0.005	89.380	0.000	0.000	0.000	0.000	0.000	0.000
396	A	510	VAL	0	-0.043	-0.023	90.888	0.000	0.000	0.000	0.000	0.000	0.000
397	A	511	ILE	0	-0.042	-0.019	93.032	0.000	0.000	0.000	0.000	0.000	0.000
398	A	512	SER	0	-0.039	-0.011	93.351	0.000	0.000	0.000	0.000	0.000	0.000
399	A	513	LYS	1	0.878	0.914	95.562	-0.012	-0.012	0.000	0.000	0.000	0.000
400	A	514	PHE	0	0.008	0.016	90.414	0.000	0.000	0.000	0.000	0.000	0.000
401	A	515	ASN	0	0.020	0.028	91.290	0.000	0.000	0.000	0.000	0.000	0.000
402	A	516	PRO	0	0.032	-0.002	87.558	0.000	0.000	0.000	0.000	0.000	0.000
403	A	517	LEU	0	-0.014	-0.017	87.115	0.000	0.000	0.000	0.000	0.000	0.000
404	A	518	LYS	1	0.801	0.914	87.586	-0.014	-0.014	0.000	0.000	0.000	0.000
405	A	519	PHE	0	-0.051	-0.047	85.735	0.000	0.000	0.000	0.000	0.000	0.000
406	A	520	CYS	0	-0.033	0.017	82.762	0.001	0.001	0.000	0.000	0.000	0.000
407	A	521	ASN	0	0.026	0.007	77.411	0.000	0.000	0.000	0.000	0.000	0.000
408	A	522	GLU	-1	-0.889	-0.945	80.901	0.016	0.016	0.000	0.000	0.000	0.000
409	A	523	ASN	0	0.009	-0.001	78.507	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	524	VAL	0	-0.004	0.011	78.399	0.000	0.000	0.000	0.000	0.000	0.000
411	A	525	MET	0	-0.007	0.010	81.116	0.000	0.000	0.000	0.000	0.000	0.000
412	A	526	LEU	0	0.057	0.029	84.201	0.000	0.000	0.000	0.000	0.000	0.000
413	A	527	MET	0	-0.080	-0.021	79.856	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	528	PHE	0	0.043	0.012	83.590	0.000	0.000	0.000	0.000	0.000	0.000
415	A	529	ALA	0	0.016	0.007	85.245	0.000	0.000	0.000	0.000	0.000	0.000
416	A	530	ARG	1	0.864	0.929	81.959	-0.017	-0.017	0.000	0.000	0.000	0.000
417	A	531	ILE	0	0.028	0.012	82.287	0.000	0.000	0.000	0.000	0.000	0.000
418	A	532	ALA	0	0.005	-0.006	86.890	0.000	0.000	0.000	0.000	0.000	0.000
419	A	533	GLN	0	0.019	0.015	89.487	0.000	0.000	0.000	0.000	0.000	0.000
420	A	534	GLN	0	-0.069	-0.036	87.125	0.000	0.000	0.000	0.000	0.000	0.000
421	A	535	GLU	-1	-0.919	-0.971	87.615	0.015	0.015	0.000	0.000	0.000	0.000
422	A	536	SER	0	-0.051	-0.027	90.910	0.000	0.000	0.000	0.000	0.000	0.000
423	A	537	VAL	0	-0.043	0.004	89.634	0.000	0.000	0.000	0.000	0.000	0.000
424	A	538	ALA	0	-0.003	-0.018	91.706	0.000	0.000	0.000	0.000	0.000	0.000
425	A	539	TYR	0	-0.008	-0.005	93.292	0.000	0.000	0.000	0.000	0.000	0.000
426	A	540	CYS	0	0.000	-0.006	91.363	0.000	0.000	0.000	0.000	0.000	0.000
427	A	541	PHE	0	0.028	0.001	89.240	0.000	0.000	0.000	0.000	0.000	0.000
428	A	542	SER	0	0.026	0.034	93.993	0.000	0.000	0.000	0.000	0.000	0.000
429	A	543	ILE	0	0.036	0.023	93.780	0.000	0.000	0.000	0.000	0.000	0.000
430	A	544	ILE	0	-0.016	-0.013	89.493	0.000	0.000	0.000	0.000	0.000	0.000
431	A	545	GLU	-1	-0.912	-0.944	92.717	0.012	0.012	0.000	0.000	0.000	0.000
432	A	546	ASN	0	-0.027	-0.026	95.367	0.000	0.000	0.000	0.000	0.000	0.000
433	A	547	ASN	0	0.041	0.011	91.604	0.000	0.000	0.000	0.000	0.000	0.000
434	A	548	ASN	0	-0.029	-0.012	90.370	0.000	0.000	0.000	0.000	0.000	0.000
435	A	549	ASN	0	0.021	-0.001	92.825	0.000	0.000	0.000	0.000	0.000	0.000
436	A	550	GLU	-1	-0.923	-0.963	93.373	0.013	0.013	0.000	0.000	0.000	0.000
437	A	551	ARG	1	0.972	0.989	88.643	-0.014	-0.014	0.000	0.000	0.000	0.000
438	A	552	LEU	0	-0.058	-0.031	92.662	0.000	0.000	0.000	0.000	0.000	0.000
439	A	553	ARG	1	0.896	0.957	94.513	-0.012	-0.012	0.000	0.000	0.000	0.000
440	A	554	GLY	0	-0.020	0.013	92.143	0.000	0.000	0.000	0.000	0.000	0.000
441	A	575	SER	0	0.052	0.030	92.860	0.000	0.000	0.000	0.000	0.000	0.000
442	A	576	SER	0	-0.007	-0.005	91.466	0.000	0.000	0.000	0.000	0.000	0.000
443	A	577	TRP	0	0.033	0.007	82.254	0.000	0.000	0.000	0.000	0.000	0.000
444	A	578	SER	0	-0.010	0.001	85.227	0.000	0.000	0.000	0.000	0.000	0.000
445	A	579	LEU	0	0.039	-0.011	83.984	0.000	0.000	0.000	0.000	0.000	0.000
446	A	580	ALA	0	0.006	0.028	80.461	0.000	0.000	0.000	0.000	0.000	0.000
447	A	581	THR	0	0.017	-0.004	79.390	0.000	0.000	0.000	0.000	0.000	0.000
448	A	582	ARG	1	0.905	0.979	79.800	-0.016	-0.016	0.000	0.000	0.000	0.000
449	A	583	GLN	0	0.033	0.010	76.386	0.000	0.000	0.000	0.000	0.000	0.000
450	A	584	GLN	0	0.062	0.029	74.643	0.000	0.000	0.000	0.000	0.000	0.000
451	A	585	PHE	0	-0.046	-0.023	75.460	0.001	0.001	0.000	0.000	0.000	0.000
452	A	586	ILE	0	0.025	0.007	77.514	0.000	0.000	0.000	0.000	0.000	0.000
453	A	587	ASP	-1	-0.828	-0.886	72.682	0.021	0.021	0.000	0.000	0.000	0.000
454	A	588	LEU	0	-0.061	-0.040	71.830	0.001	0.001	0.000	0.000	0.000	0.000
455	A	589	GLN	0	0.017	-0.010	73.816	0.000	0.000	0.000	0.000	0.000	0.000
456	A	590	SER	0	-0.039	-0.045	73.909	0.000	0.000	0.000	0.000	0.000	0.000
457	A	591	TYR	0	-0.049	-0.025	64.761	0.000	0.000	0.000	0.000	0.000	0.000
458	A	592	PHE	0	0.002	0.017	70.606	0.000	0.000	0.000	0.000	0.000	0.000
459	A	593	PRO	0	0.004	0.004	66.556	0.000	0.000	0.000	0.000	0.000	0.000
460	A	594	TYR	0	-0.014	-0.024	63.881	0.001	0.001	0.000	0.000	0.000	0.000
461	A	595	ASP	-1	-0.815	-0.880	67.488	0.023	0.023	0.000	0.000	0.000	0.000
462	A	596	PRO	0	-0.065	-0.039	65.871	0.001	0.001	0.000	0.000	0.000	0.000
463	A	597	LEU	0	0.056	0.045	59.348	0.000	0.000	0.000	0.000	0.000	0.000
464	A	598	PHE	0	0.004	-0.016	57.570	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	599	LEU	0	-0.032	0.000	54.886	0.000	0.000	0.000	0.000	0.000	0.000
466	A	600	LYS	1	0.991	0.979	52.278	-0.037	-0.037	0.000	0.000	0.000	0.000
467	A	601	ASN	0	-0.096	-0.082	51.023	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	602	TYR	0	0.061	0.013	54.546	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	603	LYS	1	0.890	0.958	56.172	-0.029	-0.029	0.000	0.000	0.000	0.000
470	A	604	ILE	0	-0.047	-0.032	56.110	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	605	LEU	0	-0.006	0.007	54.406	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	606	MET	0	0.015	0.025	57.776	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	607	LYS	1	0.935	0.982	61.186	-0.029	-0.029	0.000	0.000	0.000	0.000
474	A	608	GLU	-1	-0.904	-0.946	61.003	0.030	0.030	0.000	0.000	0.000	0.000
475	A	609	TYR	0	0.061	0.023	59.710	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	610	TYR	0	-0.074	-0.060	65.001	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	611	ILE	0	0.021	0.035	66.903	0.000	0.000	0.000	0.000	0.000	0.000
478	A	612	GLU	-1	-0.893	-0.960	66.394	0.026	0.026	0.000	0.000	0.000	0.000
479	A	613	TRP	0	0.008	-0.020	70.589	0.000	0.000	0.000	0.000	0.000	0.000
480	A	614	SER	0	-0.046	-0.020	71.852	0.000	0.000	0.000	0.000	0.000	0.000
481	A	615	GLU	-1	-0.866	-0.929	69.740	0.023	0.023	0.000	0.000	0.000	0.000
482	A	616	ALA	0	-0.010	0.008	74.390	0.000	0.000	0.000	0.000	0.000	0.000
483	A	617	SER	0	-0.063	-0.031	76.752	-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:46:VAL)