FMO DATABASE

FMODB ID: 431GN

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	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	483
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9307757.862063
FMO2-HF: Nuclear repulsion	9108779.00897
FMO2-HF: Total energy	-198978.853092
FMO2-MP2: Total energy	-199558.05724

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.
-2.294	-0.884	-0.02	-0.691	-0.699	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 : 0.053 / q_NPA : 0.012

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	0.030	0.013	3.890	-0.907	0.503	-0.020	-0.691	-0.699	0.001
4	A	49	ALA	0	0.026	0.002	6.707	0.254	0.254	0.000	0.000	0.000	0.000
5	A	50	ALA	0	0.051	0.017	9.734	0.055	0.055	0.000	0.000	0.000	0.000
6	A	51	MET	0	-0.005	0.024	6.162	0.062	0.062	0.000	0.000	0.000	0.000
7	A	52	TYR	0	0.072	0.031	6.650	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	53	SER	0	0.013	0.010	8.847	-0.098	-0.098	0.000	0.000	0.000	0.000
9	A	54	ARG	1	0.927	0.920	9.608	0.041	0.041	0.000	0.000	0.000	0.000
10	A	55	PHE	0	0.021	0.018	8.670	0.004	0.004	0.000	0.000	0.000	0.000
11	A	56	VAL	0	0.030	0.018	10.723	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	57	LYS	1	0.901	0.945	13.412	-0.251	-0.251	0.000	0.000	0.000	0.000
13	A	58	SER	0	0.030	0.019	14.002	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	59	ALA	0	0.019	0.021	13.727	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	60	LEU	0	-0.012	-0.017	15.710	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	61	ASP	-1	-0.828	-0.899	18.710	0.101	0.101	0.000	0.000	0.000	0.000
17	A	62	ASP	-1	-0.908	-0.976	16.481	0.096	0.096	0.000	0.000	0.000	0.000
18	A	63	LEU	0	-0.003	0.008	19.757	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	64	ASP	-1	-0.828	-0.915	21.424	0.109	0.109	0.000	0.000	0.000	0.000
20	A	65	LYS	1	0.772	0.897	19.987	-0.092	-0.092	0.000	0.000	0.000	0.000
21	A	66	ASN	0	-0.035	-0.026	24.326	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	67	ASP	-1	-0.795	-0.871	19.403	0.103	0.103	0.000	0.000	0.000	0.000
23	A	68	SER	0	-0.004	-0.021	19.741	0.011	0.011	0.000	0.000	0.000	0.000
24	A	69	THR	0	-0.026	0.002	15.705	0.039	0.039	0.000	0.000	0.000	0.000
25	A	70	GLN	0	0.029	0.018	11.093	0.035	0.035	0.000	0.000	0.000	0.000
26	A	71	ILE	0	0.018	0.003	13.704	0.075	0.075	0.000	0.000	0.000	0.000
27	A	72	GLY	0	0.031	0.015	15.880	0.044	0.044	0.000	0.000	0.000	0.000
28	A	73	ILE	0	0.009	0.014	10.382	0.030	0.030	0.000	0.000	0.000	0.000
29	A	74	ILE	0	-0.028	-0.016	11.289	0.088	0.088	0.000	0.000	0.000	0.000
30	A	75	ALA	0	-0.018	-0.021	12.859	0.045	0.045	0.000	0.000	0.000	0.000
31	A	76	ASN	0	-0.001	-0.015	14.787	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	77	GLN	0	-0.015	-0.001	7.214	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	78	VAL	0	-0.058	-0.047	12.526	0.034	0.034	0.000	0.000	0.000	0.000
34	A	79	ALA	0	0.016	0.020	15.228	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	80	LEU	0	-0.033	-0.003	12.307	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	81	PRO	0	-0.019	-0.007	16.279	0.008	0.008	0.000	0.000	0.000	0.000
37	A	82	SER	0	-0.052	-0.060	16.633	0.031	0.031	0.000	0.000	0.000	0.000
38	A	83	LYS	1	0.944	0.965	17.067	-0.160	-0.160	0.000	0.000	0.000	0.000
39	A	84	ASN	0	-0.062	-0.031	13.181	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	85	PRO	0	0.042	0.015	11.058	0.053	0.053	0.000	0.000	0.000	0.000
41	A	86	GLU	-1	-0.907	-0.944	8.723	0.463	0.463	0.000	0.000	0.000	0.000
42	A	87	ARG	1	0.841	0.943	9.295	-0.249	-0.249	0.000	0.000	0.000	0.000
43	A	88	ILE	0	-0.062	-0.018	9.594	0.177	0.177	0.000	0.000	0.000	0.000
44	A	89	ASN	0	0.037	0.022	6.068	-0.543	-0.543	0.000	0.000	0.000	0.000
45	A	90	ASP	-1	-0.796	-0.924	10.124	0.604	0.604	0.000	0.000	0.000	0.000
46	A	91	LYS	1	0.917	0.968	7.193	-0.603	-0.603	0.000	0.000	0.000	0.000
47	A	92	ASN	0	0.009	-0.014	5.592	-0.559	-0.559	0.000	0.000	0.000	0.000
48	A	93	LEU	0	0.044	0.026	9.813	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	94	ASN	0	0.027	0.015	13.243	-0.123	-0.123	0.000	0.000	0.000	0.000
50	A	95	ILE	0	-0.032	-0.006	10.226	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	96	LEU	0	0.010	0.010	13.670	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	97	LEU	0	0.031	0.015	15.337	-0.072	-0.072	0.000	0.000	0.000	0.000
53	A	98	ASP	-1	-0.807	-0.861	17.738	0.252	0.252	0.000	0.000	0.000	0.000
54	A	99	ILE	0	-0.032	-0.021	15.461	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	100	LEU	0	0.006	0.022	18.328	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	101	SER	0	-0.029	-0.045	20.968	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	102	SER	0	-0.115	-0.058	22.261	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	103	ASN	0	0.001	-0.009	24.084	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	104	ILE	0	0.059	0.033	24.674	0.009	0.009	0.000	0.000	0.000	0.000
60	A	105	ASN	0	-0.004	-0.023	26.137	0.005	0.005	0.000	0.000	0.000	0.000
61	A	106	ARG	1	0.754	0.869	21.120	-0.144	-0.144	0.000	0.000	0.000	0.000
62	A	107	ILE	0	-0.036	-0.033	21.313	0.006	0.006	0.000	0.000	0.000	0.000
63	A	108	GLU	-1	-0.871	-0.923	24.556	0.110	0.110	0.000	0.000	0.000	0.000
64	A	109	SER	0	-0.036	0.001	26.984	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	110	SER	0	0.038	0.011	27.544	0.010	0.010	0.000	0.000	0.000	0.000
66	A	111	ARG	1	0.870	0.940	24.375	-0.104	-0.104	0.000	0.000	0.000	0.000
67	A	112	GLY	0	0.024	0.013	22.783	0.015	0.015	0.000	0.000	0.000	0.000
68	A	113	THR	0	-0.031	-0.016	23.744	0.010	0.010	0.000	0.000	0.000	0.000
69	A	114	PHE	0	0.035	0.022	18.590	0.007	0.007	0.000	0.000	0.000	0.000
70	A	115	LEU	0	0.034	0.023	17.080	0.016	0.016	0.000	0.000	0.000	0.000
71	A	116	ILE	0	0.021	0.013	20.432	0.024	0.024	0.000	0.000	0.000	0.000
72	A	117	GLN	0	0.016	0.000	23.335	0.006	0.006	0.000	0.000	0.000	0.000
73	A	118	SER	0	-0.007	-0.010	18.957	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	119	ILE	0	-0.016	0.002	18.887	0.021	0.021	0.000	0.000	0.000	0.000
75	A	120	ILE	0	-0.001	0.006	21.087	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	121	ASN	0	-0.084	-0.048	23.476	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	122	PHE	0	0.027	0.033	15.817	0.004	0.004	0.000	0.000	0.000	0.000
78	A	123	GLU	-1	-0.787	-0.885	20.613	0.212	0.212	0.000	0.000	0.000	0.000
79	A	124	LYS	1	0.871	0.923	20.922	-0.172	-0.172	0.000	0.000	0.000	0.000
80	A	125	TRP	0	0.063	0.040	21.243	0.013	0.013	0.000	0.000	0.000	0.000
81	A	126	TRP	0	0.008	-0.015	22.326	0.008	0.008	0.000	0.000	0.000	0.000
82	A	127	GLU	-1	-0.933	-0.975	22.229	0.177	0.177	0.000	0.000	0.000	0.000
83	A	128	LEU	0	-0.037	0.008	17.215	0.015	0.015	0.000	0.000	0.000	0.000
84	A	129	PRO	0	0.039	0.016	16.398	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	130	PRO	0	0.017	0.007	19.695	0.012	0.012	0.000	0.000	0.000	0.000
86	A	131	HIS	0	0.031	0.006	18.601	0.003	0.003	0.000	0.000	0.000	0.000
87	A	132	THR	0	-0.008	-0.021	15.799	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	133	LEU	0	-0.008	0.005	18.275	0.004	0.004	0.000	0.000	0.000	0.000
89	A	134	SER	0	-0.025	-0.013	21.637	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	135	LYS	1	0.818	0.891	17.766	-0.299	-0.299	0.000	0.000	0.000	0.000
91	A	136	TYR	0	-0.009	-0.003	20.156	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	137	ILE	0	-0.002	-0.010	21.880	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	138	TYR	0	-0.021	-0.008	23.605	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	139	PHE	0	0.052	0.024	22.159	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	140	ILE	0	0.006	0.003	24.290	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	141	LYS	1	0.907	0.954	26.906	-0.150	-0.150	0.000	0.000	0.000	0.000
97	A	142	ILE	0	0.024	0.031	26.830	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	143	LEU	0	-0.004	-0.009	25.945	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	144	CYS	0	-0.032	-0.016	28.600	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	145	SER	0	-0.027	-0.029	31.896	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	146	SER	0	-0.031	-0.010	30.790	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	147	ILE	0	-0.020	-0.004	28.968	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	148	PRO	0	0.043	0.014	32.586	0.006	0.006	0.000	0.000	0.000	0.000
104	A	149	LYS	1	0.896	0.962	30.354	-0.126	-0.126	0.000	0.000	0.000	0.000
105	A	150	TRP	0	0.075	0.022	27.584	0.000	0.000	0.000	0.000	0.000	0.000
106	A	151	TRP	0	0.061	0.028	31.624	0.009	0.009	0.000	0.000	0.000	0.000
107	A	152	GLN	0	-0.001	0.029	33.809	0.000	0.000	0.000	0.000	0.000	0.000
108	A	153	ASP	-1	-0.869	-0.932	30.279	0.129	0.129	0.000	0.000	0.000	0.000
109	A	154	VAL	0	0.011	-0.009	28.461	0.003	0.003	0.000	0.000	0.000	0.000
110	A	155	SER	0	-0.007	-0.031	30.788	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	156	MET	0	0.020	0.028	33.216	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	157	ILE	0	0.041	0.031	27.238	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	158	LEU	0	-0.048	-0.002	30.109	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	159	VAL	0	0.035	0.016	32.532	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	160	SER	0	-0.065	-0.030	32.090	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	161	CYS	0	-0.046	-0.033	30.337	0.003	0.003	0.000	0.000	0.000	0.000
117	A	162	PHE	0	0.024	0.004	32.852	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	163	ILE	0	0.027	0.024	33.049	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	164	LEU	0	-0.023	0.006	29.821	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	165	PRO	0	-0.020	-0.021	33.094	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	166	ILE	0	0.087	0.042	34.459	0.006	0.006	0.000	0.000	0.000	0.000
122	A	167	LYS	1	0.930	0.952	33.564	-0.072	-0.072	0.000	0.000	0.000	0.000
123	A	168	GLN	0	0.007	-0.004	29.950	0.004	0.004	0.000	0.000	0.000	0.000
124	A	169	THR	0	0.029	0.015	30.383	0.008	0.008	0.000	0.000	0.000	0.000
125	A	170	VAL	0	-0.063	-0.025	31.780	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	171	CYS	0	0.096	0.049	28.519	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	172	HIS	0	0.020	0.004	28.933	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	173	HIS	0	-0.011	-0.008	32.119	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	174	ASP	-1	-0.891	-0.930	32.340	0.107	0.107	0.000	0.000	0.000	0.000
130	A	175	MET	0	-0.090	-0.036	30.495	0.000	0.000	0.000	0.000	0.000	0.000
131	A	176	LEU	0	0.030	0.013	33.087	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	177	LYS	1	0.985	1.005	36.284	-0.083	-0.083	0.000	0.000	0.000	0.000
133	A	178	TYR	0	-0.047	-0.024	34.253	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	179	PHE	0	0.075	-0.001	31.627	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	180	LEU	0	-0.013	0.015	37.071	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	181	ARG	1	0.872	0.943	40.070	-0.080	-0.080	0.000	0.000	0.000	0.000
137	A	182	MET	0	-0.012	-0.003	36.160	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	183	ILE	0	-0.023	-0.004	36.442	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	184	PRO	0	0.055	0.040	40.741	0.001	0.001	0.000	0.000	0.000	0.000
140	A	185	SER	0	0.000	-0.007	42.867	0.000	0.000	0.000	0.000	0.000	0.000
141	A	186	SER	0	-0.020	-0.028	39.565	0.000	0.000	0.000	0.000	0.000	0.000
142	A	187	MET	0	0.012	0.005	41.580	0.001	0.001	0.000	0.000	0.000	0.000
143	A	188	GLY	0	0.038	0.036	43.991	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	189	PHE	0	0.043	0.009	37.904	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	190	ILE	0	0.024	0.024	38.321	0.002	0.002	0.000	0.000	0.000	0.000
146	A	191	ASP	-1	-0.828	-0.906	41.033	0.062	0.062	0.000	0.000	0.000	0.000
147	A	192	THR	0	-0.059	-0.044	42.189	0.000	0.000	0.000	0.000	0.000	0.000
148	A	193	TYR	0	-0.058	-0.050	36.524	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	194	LEU	0	0.050	0.022	40.381	0.001	0.001	0.000	0.000	0.000	0.000
150	A	195	ALA	0	0.019	0.030	42.344	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	196	LYS	1	0.845	0.919	36.282	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	197	PHE	0	-0.019	-0.031	34.950	0.002	0.002	0.000	0.000	0.000	0.000
153	A	198	PHE	0	0.026	0.019	39.464	0.001	0.001	0.000	0.000	0.000	0.000
154	A	199	PRO	0	-0.035	-0.010	39.443	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	200	ASN	0	0.040	0.012	41.629	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	201	LYS	1	0.940	0.963	44.102	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	202	ASN	0	0.050	0.011	44.731	0.000	0.000	0.000	0.000	0.000	0.000
158	A	203	ASP	-1	-0.807	-0.861	39.161	0.075	0.075	0.000	0.000	0.000	0.000
159	A	204	THR	0	0.021	-0.009	37.933	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	205	ARG	1	1.007	0.987	41.121	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	206	ARG	1	0.910	0.971	33.030	-0.092	-0.092	0.000	0.000	0.000	0.000
162	A	207	LYS	1	0.858	0.911	35.247	-0.081	-0.081	0.000	0.000	0.000	0.000
163	A	208	LEU	0	0.014	0.016	39.180	0.002	0.002	0.000	0.000	0.000	0.000
164	A	209	VAL	0	0.027	0.006	41.604	0.000	0.000	0.000	0.000	0.000	0.000
165	A	210	ASN	0	-0.064	-0.041	36.531	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	211	TYR	0	-0.004	-0.015	38.618	0.003	0.003	0.000	0.000	0.000	0.000
167	A	212	THR	0	-0.008	-0.002	40.741	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	213	SER	0	0.015	0.002	40.685	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	214	ASN	0	-0.030	-0.007	36.776	0.003	0.003	0.000	0.000	0.000	0.000
170	A	215	LEU	0	0.031	0.026	40.248	0.001	0.001	0.000	0.000	0.000	0.000
171	A	216	LEU	0	0.018	0.018	43.123	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	217	LYS	1	0.862	0.946	35.716	-0.094	-0.094	0.000	0.000	0.000	0.000
173	A	218	LEU	0	-0.024	-0.023	40.272	0.000	0.000	0.000	0.000	0.000	0.000
174	A	219	ARG	1	0.895	0.946	42.133	-0.051	-0.051	0.000	0.000	0.000	0.000
175	A	220	GLY	0	0.002	0.014	44.997	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	221	TYR	0	-0.088	-0.072	38.550	0.001	0.001	0.000	0.000	0.000	0.000
177	A	222	CYS	0	-0.092	-0.031	43.507	0.001	0.001	0.000	0.000	0.000	0.000
178	A	223	SER	0	0.062	0.018	45.520	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	224	GLU	-1	-0.884	-0.933	47.214	0.057	0.057	0.000	0.000	0.000	0.000
180	A	225	LEU	0	0.030	0.005	43.742	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	226	GLY	0	-0.009	-0.005	47.964	0.000	0.000	0.000	0.000	0.000	0.000
182	A	227	PHE	0	0.006	-0.002	49.961	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	228	GLN	0	0.032	0.023	48.783	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	229	ILE	0	-0.011	0.002	45.124	0.001	0.001	0.000	0.000	0.000	0.000
185	A	230	TRP	0	0.031	0.007	48.277	0.000	0.000	0.000	0.000	0.000	0.000
186	A	231	SER	0	-0.020	-0.025	51.488	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	232	LEU	0	-0.009	0.012	45.284	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	233	LEU	0	-0.028	-0.015	46.580	0.000	0.000	0.000	0.000	0.000	0.000
189	A	234	ILE	0	0.001	0.003	49.880	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	235	GLU	-1	-0.844	-0.902	51.959	0.044	0.044	0.000	0.000	0.000	0.000
191	A	236	LYS	1	0.839	0.929	45.045	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	237	ILE	0	-0.014	-0.018	50.597	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	238	ILE	0	0.014	0.003	52.584	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	239	SER	0	-0.003	0.006	51.639	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	240	ILE	0	-0.042	-0.022	48.666	0.000	0.000	0.000	0.000	0.000	0.000
196	A	241	ASP	-1	-0.786	-0.885	52.894	0.033	0.033	0.000	0.000	0.000	0.000
197	A	242	VAL	0	0.015	0.007	56.549	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	243	GLU	-1	-0.861	-0.908	53.188	0.036	0.036	0.000	0.000	0.000	0.000
199	A	244	LEU	0	-0.016	-0.011	55.183	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	245	GLN	0	0.029	0.018	56.643	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	246	ASN	0	0.031	0.013	57.916	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	247	GLU	-1	-0.893	-0.977	53.750	0.036	0.036	0.000	0.000	0.000	0.000
203	A	248	LEU	0	-0.105	-0.053	58.593	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	249	ASP	-1	-0.911	-0.963	61.260	0.025	0.025	0.000	0.000	0.000	0.000
205	A	250	GLU	-1	-1.015	-0.994	58.398	0.028	0.028	0.000	0.000	0.000	0.000
206	A	251	LEU	0	-0.086	-0.034	59.867	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	252	ASP	-1	-0.985	-0.979	63.061	0.021	0.021	0.000	0.000	0.000	0.000
208	A	322	THR	0	0.097	0.049	53.645	0.000	0.000	0.000	0.000	0.000	0.000
209	A	323	GLN	0	0.029	0.003	56.211	0.001	0.001	0.000	0.000	0.000	0.000
210	A	324	GLY	0	0.021	0.007	51.983	0.000	0.000	0.000	0.000	0.000	0.000
211	A	325	ILE	0	0.083	0.051	51.473	0.002	0.002	0.000	0.000	0.000	0.000
212	A	326	LYS	1	0.893	0.943	52.157	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	327	GLU	-1	-0.969	-0.987	47.029	0.046	0.046	0.000	0.000	0.000	0.000
214	A	328	LEU	0	0.012	0.004	49.283	0.002	0.002	0.000	0.000	0.000	0.000
215	A	329	SER	0	0.038	0.029	51.377	0.000	0.000	0.000	0.000	0.000	0.000
216	A	330	THR	0	-0.038	-0.029	48.767	0.001	0.001	0.000	0.000	0.000	0.000
217	A	331	LYS	1	0.802	0.919	44.938	-0.049	-0.049	0.000	0.000	0.000	0.000
218	A	332	LEU	0	0.039	0.031	48.625	0.002	0.002	0.000	0.000	0.000	0.000
219	A	333	ASP	-1	-0.784	-0.880	51.664	0.039	0.039	0.000	0.000	0.000	0.000
220	A	334	SER	0	-0.053	-0.036	46.719	0.001	0.001	0.000	0.000	0.000	0.000
221	A	335	ILE	0	-0.019	-0.001	46.919	0.002	0.002	0.000	0.000	0.000	0.000
222	A	336	LEU	0	0.024	0.017	48.960	0.001	0.001	0.000	0.000	0.000	0.000
223	A	337	THR	0	0.006	-0.006	50.644	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	338	LEU	0	-0.037	0.008	44.885	0.000	0.000	0.000	0.000	0.000	0.000
225	A	339	VAL	0	-0.007	-0.015	49.128	0.000	0.000	0.000	0.000	0.000	0.000
226	A	340	SER	0	0.037	0.005	50.980	0.000	0.000	0.000	0.000	0.000	0.000
227	A	341	THR	0	-0.040	-0.022	50.149	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	342	HIS	0	0.009	0.005	46.870	0.001	0.001	0.000	0.000	0.000	0.000
229	A	343	VAL	0	-0.044	-0.028	50.483	0.000	0.000	0.000	0.000	0.000	0.000
230	A	344	GLU	-1	-0.796	-0.861	53.913	0.034	0.034	0.000	0.000	0.000	0.000
231	A	345	GLU	-1	-0.951	-0.971	48.802	0.049	0.049	0.000	0.000	0.000	0.000
232	A	346	GLN	0	-0.025	-0.026	50.302	0.001	0.001	0.000	0.000	0.000	0.000
233	A	347	VAL	0	-0.083	-0.031	53.589	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	348	THR	0	0.051	0.034	56.171	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	349	PRO	0	0.027	-0.003	58.625	0.000	0.000	0.000	0.000	0.000	0.000
236	A	350	GLU	-1	-0.855	-0.934	58.164	0.034	0.034	0.000	0.000	0.000	0.000
237	A	351	SER	0	-0.058	-0.043	55.532	0.000	0.000	0.000	0.000	0.000	0.000
238	A	352	LEU	0	-0.080	-0.033	57.856	0.001	0.001	0.000	0.000	0.000	0.000
239	A	353	GLU	-1	-0.945	-0.962	61.021	0.030	0.030	0.000	0.000	0.000	0.000
240	A	354	SER	0	-0.062	-0.038	60.201	0.000	0.000	0.000	0.000	0.000	0.000
241	A	355	GLY	0	0.051	0.028	56.546	0.001	0.001	0.000	0.000	0.000	0.000
242	A	356	GLU	-1	-0.917	-0.952	51.713	0.045	0.045	0.000	0.000	0.000	0.000
243	A	357	GLY	0	0.082	0.046	55.188	0.001	0.001	0.000	0.000	0.000	0.000
244	A	358	VAL	0	0.023	0.017	57.109	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	359	GLY	0	-0.012	-0.013	56.569	0.000	0.000	0.000	0.000	0.000	0.000
246	A	360	VAL	0	-0.027	-0.007	53.365	0.001	0.001	0.000	0.000	0.000	0.000
247	A	361	PHE	0	0.056	0.030	56.025	0.000	0.000	0.000	0.000	0.000	0.000
248	A	362	ASN	0	0.055	0.024	59.642	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	363	THR	0	-0.053	-0.019	55.063	0.000	0.000	0.000	0.000	0.000	0.000
250	A	364	LEU	0	0.052	0.027	54.740	0.000	0.000	0.000	0.000	0.000	0.000
251	A	365	THR	0	0.023	0.009	58.410	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	366	THR	0	-0.072	-0.043	59.907	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	367	LEU	0	-0.028	-0.013	55.074	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	368	PHE	0	0.031	0.022	59.421	0.000	0.000	0.000	0.000	0.000	0.000
255	A	369	LYS	1	0.963	0.977	62.055	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	370	THR	0	-0.041	-0.026	60.732	0.000	0.000	0.000	0.000	0.000	0.000
257	A	371	HIS	1	0.773	0.868	56.224	-0.039	-0.039	0.000	0.000	0.000	0.000
258	A	372	VAL	0	0.034	0.025	59.665	0.000	0.000	0.000	0.000	0.000	0.000
259	A	373	LEU	0	-0.006	0.023	61.869	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	374	PRO	0	-0.034	-0.027	63.885	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	375	THR	0	-0.051	-0.017	60.110	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	376	TYR	0	-0.034	-0.032	63.216	0.000	0.000	0.000	0.000	0.000	0.000
263	A	377	TYR	0	0.020	-0.001	64.404	0.000	0.000	0.000	0.000	0.000	0.000
264	A	378	THR	0	0.011	0.032	60.346	0.000	0.000	0.000	0.000	0.000	0.000
265	A	379	ARG	1	0.891	0.957	60.474	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	380	SER	0	-0.016	-0.038	57.495	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	381	ILE	0	0.009	0.010	55.738	0.000	0.000	0.000	0.000	0.000	0.000
268	A	382	GLN	0	-0.020	-0.026	58.436	0.002	0.002	0.000	0.000	0.000	0.000
269	A	383	TYR	0	0.000	-0.031	59.600	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	384	ILE	0	0.008	0.019	54.890	0.000	0.000	0.000	0.000	0.000	0.000
271	A	385	MET	0	-0.026	-0.007	58.429	0.000	0.000	0.000	0.000	0.000	0.000
272	A	386	PHE	0	-0.017	0.008	61.797	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	387	HIS	0	-0.042	-0.041	56.674	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	388	VAL	0	0.032	0.016	58.830	0.000	0.000	0.000	0.000	0.000	0.000
275	A	389	SER	0	-0.037	-0.038	60.618	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	390	GLN	0	-0.053	-0.044	64.121	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	391	GLN	0	-0.021	0.003	59.465	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	392	GLN	0	0.012	-0.003	62.826	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	393	LEU	0	-0.005	0.013	65.737	0.000	0.000	0.000	0.000	0.000	0.000
280	A	394	GLU	-1	-0.782	-0.915	66.711	0.027	0.027	0.000	0.000	0.000	0.000
281	A	395	LEU	0	-0.025	0.004	61.977	0.000	0.000	0.000	0.000	0.000	0.000
282	A	396	MET	0	-0.016	0.003	66.314	0.000	0.000	0.000	0.000	0.000	0.000
283	A	397	ASP	-1	-0.858	-0.902	68.722	0.023	0.023	0.000	0.000	0.000	0.000
284	A	398	SER	0	-0.044	-0.028	67.371	0.000	0.000	0.000	0.000	0.000	0.000
285	A	399	PHE	0	-0.005	0.003	65.513	0.000	0.000	0.000	0.000	0.000	0.000
286	A	400	LEU	0	0.001	0.001	68.599	0.000	0.000	0.000	0.000	0.000	0.000
287	A	401	VAL	0	0.039	0.017	71.894	0.000	0.000	0.000	0.000	0.000	0.000
288	A	402	THR	0	-0.032	-0.016	67.756	0.000	0.000	0.000	0.000	0.000	0.000
289	A	403	LEU	0	-0.036	-0.024	68.953	0.000	0.000	0.000	0.000	0.000	0.000
290	A	404	ILE	0	-0.044	-0.001	72.160	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	405	ASP	-1	-0.887	-0.941	73.295	0.023	0.023	0.000	0.000	0.000	0.000
292	A	406	ILE	0	-0.072	-0.053	69.152	0.000	0.000	0.000	0.000	0.000	0.000
293	A	407	SER	0	-0.037	-0.038	73.670	0.000	0.000	0.000	0.000	0.000	0.000
294	A	408	PHE	0	-0.044	-0.029	76.305	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	409	ALA	0	0.033	0.047	76.195	0.000	0.000	0.000	0.000	0.000	0.000
296	A	410	VAL	0	0.032	0.003	78.211	0.000	0.000	0.000	0.000	0.000	0.000
297	A	411	ASN	0	-0.006	-0.015	77.228	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	412	GLU	-1	-0.788	-0.858	72.334	0.026	0.026	0.000	0.000	0.000	0.000
299	A	413	ALA	0	0.026	0.009	74.044	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	414	ALA	0	0.026	-0.003	75.957	0.000	0.000	0.000	0.000	0.000	0.000
301	A	415	GLU	-1	-0.860	-0.940	73.211	0.022	0.022	0.000	0.000	0.000	0.000
302	A	416	LYS	1	0.850	0.910	69.228	-0.026	-0.026	0.000	0.000	0.000	0.000
303	A	417	LYS	1	0.869	0.958	72.960	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	418	ILE	0	0.014	-0.001	75.807	0.000	0.000	0.000	0.000	0.000	0.000
305	A	419	LYS	1	0.873	0.951	67.896	-0.026	-0.026	0.000	0.000	0.000	0.000
306	A	420	SER	0	-0.003	-0.019	71.645	0.001	0.001	0.000	0.000	0.000	0.000
307	A	421	LEU	0	-0.014	0.000	72.660	0.000	0.000	0.000	0.000	0.000	0.000
308	A	422	GLN	0	-0.006	0.005	72.849	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	423	TYR	0	0.014	-0.014	65.152	0.000	0.000	0.000	0.000	0.000	0.000
310	A	424	LEU	0	-0.030	-0.006	71.072	0.000	0.000	0.000	0.000	0.000	0.000
311	A	425	GLY	0	0.038	0.013	73.638	0.000	0.000	0.000	0.000	0.000	0.000
312	A	426	SER	0	-0.001	-0.005	70.695	0.000	0.000	0.000	0.000	0.000	0.000
313	A	427	TYR	0	0.031	0.004	66.936	0.000	0.000	0.000	0.000	0.000	0.000
314	A	428	ILE	0	0.020	0.012	70.934	0.000	0.000	0.000	0.000	0.000	0.000
315	A	429	ALA	0	-0.025	-0.004	73.905	0.000	0.000	0.000	0.000	0.000	0.000
316	A	430	ARG	1	0.824	0.918	69.000	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	431	ALA	0	0.036	0.010	68.322	0.000	0.000	0.000	0.000	0.000	0.000
318	A	432	LYS	1	0.797	0.868	67.865	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	433	LYS	1	0.803	0.886	63.680	-0.029	-0.029	0.000	0.000	0.000	0.000
320	A	434	LEU	0	-0.030	0.013	69.259	0.000	0.000	0.000	0.000	0.000	0.000
321	A	435	SER	0	0.008	-0.008	72.302	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	436	ARG	1	0.839	0.882	75.313	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	437	THR	0	0.045	0.012	77.885	0.000	0.000	0.000	0.000	0.000	0.000
324	A	438	GLN	0	0.031	0.023	71.682	0.000	0.000	0.000	0.000	0.000	0.000
325	A	439	ILE	0	-0.030	-0.012	75.630	0.000	0.000	0.000	0.000	0.000	0.000
326	A	440	ILE	0	0.034	0.007	78.153	0.000	0.000	0.000	0.000	0.000	0.000
327	A	441	PHE	0	0.005	0.032	76.239	0.000	0.000	0.000	0.000	0.000	0.000
328	A	442	VAL	0	0.045	0.019	76.117	0.000	0.000	0.000	0.000	0.000	0.000
329	A	443	ALA	0	-0.010	-0.002	79.501	0.000	0.000	0.000	0.000	0.000	0.000
330	A	444	SER	0	0.026	0.006	82.707	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	445	TYR	0	-0.020	-0.006	80.977	0.000	0.000	0.000	0.000	0.000	0.000
332	A	446	LEU	0	-0.012	-0.007	79.579	0.000	0.000	0.000	0.000	0.000	0.000
333	A	447	THR	0	0.006	-0.011	83.630	0.000	0.000	0.000	0.000	0.000	0.000
334	A	448	SER	0	-0.052	-0.011	85.884	0.000	0.000	0.000	0.000	0.000	0.000
335	A	449	TRP	0	0.015	-0.007	84.026	0.000	0.000	0.000	0.000	0.000	0.000
336	A	450	LEU	0	-0.031	-0.021	85.003	0.000	0.000	0.000	0.000	0.000	0.000
337	A	451	ASN	0	0.031	0.011	88.359	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	452	ARG	1	0.859	0.895	87.129	-0.017	-0.017	0.000	0.000	0.000	0.000
339	A	453	TYR	0	0.000	0.017	86.467	0.000	0.000	0.000	0.000	0.000	0.000
340	A	454	VAL	0	-0.024	-0.020	90.748	0.000	0.000	0.000	0.000	0.000	0.000
341	A	455	ILE	0	-0.030	-0.010	93.868	0.000	0.000	0.000	0.000	0.000	0.000
342	A	456	GLU	-1	-0.829	-0.890	91.460	0.015	0.015	0.000	0.000	0.000	0.000
343	A	457	ARG	1	0.834	0.872	87.839	-0.016	-0.016	0.000	0.000	0.000	0.000
344	A	458	GLU	-1	-0.862	-0.922	94.262	0.013	0.013	0.000	0.000	0.000	0.000
345	A	459	GLU	-1	-0.931	-0.972	96.197	0.013	0.013	0.000	0.000	0.000	0.000
346	A	460	GLU	-1	-0.762	-0.841	92.626	0.015	0.015	0.000	0.000	0.000	0.000
347	A	461	VAL	0	-0.054	-0.024	93.883	0.000	0.000	0.000	0.000	0.000	0.000
348	A	462	ASP	-1	-0.843	-0.900	96.010	0.012	0.012	0.000	0.000	0.000	0.000
349	A	463	GLN	0	-0.068	-0.021	97.267	0.000	0.000	0.000	0.000	0.000	0.000
350	A	464	ARG	1	0.955	0.967	93.990	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	465	GLY	0	0.005	-0.002	92.759	0.000	0.000	0.000	0.000	0.000	0.000
352	A	466	GLY	0	0.039	0.031	90.915	0.000	0.000	0.000	0.000	0.000	0.000
353	A	467	MET	0	0.010	-0.002	89.386	0.000	0.000	0.000	0.000	0.000	0.000
354	A	468	GLU	-1	-0.777	-0.880	84.895	0.016	0.016	0.000	0.000	0.000	0.000
355	A	469	ARG	1	0.782	0.882	85.380	-0.014	-0.014	0.000	0.000	0.000	0.000
356	A	470	PHE	0	-0.005	0.000	86.946	0.000	0.000	0.000	0.000	0.000	0.000
357	A	471	LYS	1	0.926	0.981	78.511	-0.019	-0.019	0.000	0.000	0.000	0.000
358	A	472	HIS	0	-0.030	-0.025	80.025	0.000	0.000	0.000	0.000	0.000	0.000
359	A	473	PHE	0	0.025	0.018	82.818	0.000	0.000	0.000	0.000	0.000	0.000
360	A	474	TYR	0	-0.020	-0.035	83.858	0.000	0.000	0.000	0.000	0.000	0.000
361	A	475	ALA	0	0.007	0.001	79.106	0.000	0.000	0.000	0.000	0.000	0.000
362	A	476	ALA	0	0.029	0.018	80.361	0.000	0.000	0.000	0.000	0.000	0.000
363	A	477	PHE	0	0.037	0.001	81.950	0.000	0.000	0.000	0.000	0.000	0.000
364	A	478	GLN	0	0.011	-0.010	77.571	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	479	ALA	0	0.003	0.005	78.118	0.000	0.000	0.000	0.000	0.000	0.000
366	A	480	LEU	0	-0.001	0.003	79.271	0.000	0.000	0.000	0.000	0.000	0.000
367	A	481	CYS	0	-0.028	-0.005	82.000	0.000	0.000	0.000	0.000	0.000	0.000
368	A	482	TYR	0	0.029	0.013	73.281	0.000	0.000	0.000	0.000	0.000	0.000
369	A	483	ILE	0	0.006	0.006	77.254	0.000	0.000	0.000	0.000	0.000	0.000
370	A	484	PHE	0	0.010	0.002	79.103	0.000	0.000	0.000	0.000	0.000	0.000
371	A	485	CYS	0	-0.071	-0.037	79.656	0.000	0.000	0.000	0.000	0.000	0.000
372	A	486	PHE	0	-0.005	-0.017	73.274	0.000	0.000	0.000	0.000	0.000	0.000
373	A	487	ARG	1	0.828	0.916	73.032	-0.021	-0.021	0.000	0.000	0.000	0.000
374	A	488	HIS	1	0.846	0.921	79.991	-0.017	-0.017	0.000	0.000	0.000	0.000
375	A	489	ASN	0	0.032	0.003	79.349	0.000	0.000	0.000	0.000	0.000	0.000
376	A	490	ILE	0	-0.009	-0.003	79.118	0.000	0.000	0.000	0.000	0.000	0.000
377	A	491	PHE	0	0.002	-0.015	81.264	0.000	0.000	0.000	0.000	0.000	0.000
378	A	492	ARG	1	0.877	0.968	85.506	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	493	ASP	-1	-0.829	-0.925	87.181	0.014	0.014	0.000	0.000	0.000	0.000
380	A	494	THR	0	-0.059	-0.053	88.227	0.000	0.000	0.000	0.000	0.000	0.000
381	A	495	ASP	-1	-0.927	-0.939	90.154	0.013	0.013	0.000	0.000	0.000	0.000
382	A	496	GLY	0	-0.048	-0.013	91.855	0.000	0.000	0.000	0.000	0.000	0.000
383	A	497	ASN	0	-0.052	-0.028	92.819	0.000	0.000	0.000	0.000	0.000	0.000
384	A	498	TRP	0	-0.041	-0.018	86.773	0.001	0.001	0.000	0.000	0.000	0.000
385	A	499	GLU	-1	-0.775	-0.881	86.023	0.016	0.016	0.000	0.000	0.000	0.000
386	A	500	CYS	0	-0.081	-0.053	86.731	0.000	0.000	0.000	0.000	0.000	0.000
387	A	501	GLU	-1	-0.787	-0.866	89.456	0.013	0.013	0.000	0.000	0.000	0.000
388	A	502	LEU	0	0.015	0.000	86.108	0.000	0.000	0.000	0.000	0.000	0.000
389	A	503	ASP	-1	-0.866	-0.932	90.700	0.014	0.014	0.000	0.000	0.000	0.000
390	A	504	LYS	1	0.784	0.886	93.781	-0.013	-0.013	0.000	0.000	0.000	0.000
391	A	505	PHE	0	-0.069	-0.047	88.057	0.000	0.000	0.000	0.000	0.000	0.000
392	A	506	PHE	0	0.048	0.008	85.574	0.000	0.000	0.000	0.000	0.000	0.000
393	A	507	GLN	0	0.060	0.039	91.523	0.000	0.000	0.000	0.000	0.000	0.000
394	A	508	ARG	1	0.923	0.951	94.073	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	509	MET	0	-0.019	0.005	89.894	0.000	0.000	0.000	0.000	0.000	0.000
396	A	510	VAL	0	-0.040	-0.013	91.223	0.000	0.000	0.000	0.000	0.000	0.000
397	A	511	ILE	0	-0.051	-0.025	93.131	0.000	0.000	0.000	0.000	0.000	0.000
398	A	512	SER	0	-0.042	-0.015	93.538	0.000	0.000	0.000	0.000	0.000	0.000
399	A	513	LYS	1	0.849	0.890	95.789	-0.012	-0.012	0.000	0.000	0.000	0.000
400	A	514	PHE	0	0.003	0.013	90.722	0.000	0.000	0.000	0.000	0.000	0.000
401	A	515	ASN	0	0.029	0.021	91.570	0.000	0.000	0.000	0.000	0.000	0.000
402	A	516	PRO	0	0.030	-0.003	87.668	0.000	0.000	0.000	0.000	0.000	0.000
403	A	517	LEU	0	-0.008	-0.005	87.319	0.000	0.000	0.000	0.000	0.000	0.000
404	A	518	LYS	1	0.782	0.892	87.768	-0.013	-0.013	0.000	0.000	0.000	0.000
405	A	519	PHE	0	-0.044	-0.040	86.059	0.000	0.000	0.000	0.000	0.000	0.000
406	A	520	CYS	0	-0.026	0.012	83.001	0.001	0.001	0.000	0.000	0.000	0.000
407	A	521	ASN	0	0.051	0.018	77.687	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	522	GLU	-1	-0.902	-0.952	81.082	0.015	0.015	0.000	0.000	0.000	0.000
409	A	523	ASN	0	0.012	0.001	79.075	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	524	VAL	0	-0.006	0.006	78.507	0.000	0.000	0.000	0.000	0.000	0.000
411	A	525	MET	0	-0.009	-0.002	81.142	0.000	0.000	0.000	0.000	0.000	0.000
412	A	526	LEU	0	0.063	0.030	84.222	0.000	0.000	0.000	0.000	0.000	0.000
413	A	527	MET	0	-0.068	-0.012	79.501	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	528	PHE	0	0.038	0.008	83.607	0.000	0.000	0.000	0.000	0.000	0.000
415	A	529	ALA	0	0.009	0.005	85.263	0.000	0.000	0.000	0.000	0.000	0.000
416	A	530	ARG	1	0.858	0.920	82.176	-0.016	-0.016	0.000	0.000	0.000	0.000
417	A	531	ILE	0	0.028	0.016	82.303	0.000	0.000	0.000	0.000	0.000	0.000
418	A	532	ALA	0	0.001	-0.008	86.880	0.000	0.000	0.000	0.000	0.000	0.000
419	A	533	GLN	0	0.020	0.018	89.469	0.000	0.000	0.000	0.000	0.000	0.000
420	A	534	GLN	0	-0.068	-0.038	87.279	0.000	0.000	0.000	0.000	0.000	0.000
421	A	535	GLU	-1	-0.779	-0.867	87.083	0.015	0.015	0.000	0.000	0.000	0.000
422	A	536	SER	0	-0.050	-0.024	90.893	0.000	0.000	0.000	0.000	0.000	0.000
423	A	537	VAL	0	-0.043	0.004	89.517	0.000	0.000	0.000	0.000	0.000	0.000
424	A	538	ALA	0	-0.001	-0.016	91.671	0.000	0.000	0.000	0.000	0.000	0.000
425	A	539	TYR	0	-0.022	-0.012	93.298	0.000	0.000	0.000	0.000	0.000	0.000
426	A	540	CYS	0	0.003	0.001	91.419	0.000	0.000	0.000	0.000	0.000	0.000
427	A	541	PHE	0	0.034	0.000	89.551	0.000	0.000	0.000	0.000	0.000	0.000
428	A	542	SER	0	0.033	0.037	94.012	0.000	0.000	0.000	0.000	0.000	0.000
429	A	543	ILE	0	0.034	0.018	93.924	0.000	0.000	0.000	0.000	0.000	0.000
430	A	544	ILE	0	-0.010	-0.006	89.504	0.000	0.000	0.000	0.000	0.000	0.000
431	A	545	GLU	-1	-0.869	-0.919	92.824	0.012	0.012	0.000	0.000	0.000	0.000
432	A	546	ASN	0	-0.022	-0.011	95.474	0.000	0.000	0.000	0.000	0.000	0.000
433	A	547	ASN	0	0.014	0.005	91.602	0.000	0.000	0.000	0.000	0.000	0.000
434	A	548	ASN	0	0.042	0.026	90.114	0.000	0.000	0.000	0.000	0.000	0.000
435	A	549	ASN	0	-0.032	-0.038	92.976	0.000	0.000	0.000	0.000	0.000	0.000
436	A	550	GLU	-1	-0.904	-0.926	94.186	0.013	0.013	0.000	0.000	0.000	0.000
437	A	551	ARG	1	0.943	0.957	88.691	-0.014	-0.014	0.000	0.000	0.000	0.000
438	A	552	LEU	0	-0.051	-0.027	92.630	0.000	0.000	0.000	0.000	0.000	0.000
439	A	553	ARG	1	0.873	0.944	94.654	-0.011	-0.011	0.000	0.000	0.000	0.000
440	A	554	GLY	0	-0.017	0.016	92.255	0.000	0.000	0.000	0.000	0.000	0.000
441	A	575	SER	0	0.085	0.052	92.958	0.000	0.000	0.000	0.000	0.000	0.000
442	A	576	SER	0	-0.056	-0.044	91.742	0.000	0.000	0.000	0.000	0.000	0.000
443	A	577	TRP	0	0.005	0.000	82.410	0.000	0.000	0.000	0.000	0.000	0.000
444	A	578	SER	0	-0.047	-0.030	85.509	0.000	0.000	0.000	0.000	0.000	0.000
445	A	579	LEU	0	0.038	-0.013	84.217	0.000	0.000	0.000	0.000	0.000	0.000
446	A	580	ALA	0	-0.002	0.024	80.803	0.000	0.000	0.000	0.000	0.000	0.000
447	A	581	THR	0	0.020	0.001	79.665	0.000	0.000	0.000	0.000	0.000	0.000
448	A	582	ARG	1	0.854	0.952	80.093	-0.016	-0.016	0.000	0.000	0.000	0.000
449	A	583	GLN	0	0.014	-0.008	76.394	0.000	0.000	0.000	0.000	0.000	0.000
450	A	584	GLN	0	0.053	0.022	75.032	0.000	0.000	0.000	0.000	0.000	0.000
451	A	585	PHE	0	-0.029	-0.015	75.734	0.001	0.001	0.000	0.000	0.000	0.000
452	A	586	ILE	0	0.030	0.013	77.777	0.000	0.000	0.000	0.000	0.000	0.000
453	A	587	ASP	-1	-0.813	-0.883	72.935	0.021	0.021	0.000	0.000	0.000	0.000
454	A	588	LEU	0	-0.086	-0.047	72.032	0.001	0.001	0.000	0.000	0.000	0.000
455	A	589	GLN	0	0.015	-0.003	74.076	0.000	0.000	0.000	0.000	0.000	0.000
456	A	590	SER	0	-0.008	-0.020	74.223	0.000	0.000	0.000	0.000	0.000	0.000
457	A	591	TYR	0	-0.046	-0.022	64.946	0.000	0.000	0.000	0.000	0.000	0.000
458	A	592	PHE	0	0.007	0.014	70.720	0.000	0.000	0.000	0.000	0.000	0.000
459	A	593	PRO	0	0.005	0.006	66.619	0.000	0.000	0.000	0.000	0.000	0.000
460	A	594	TYR	0	-0.017	-0.016	63.968	0.001	0.001	0.000	0.000	0.000	0.000
461	A	595	ASP	-1	-0.778	-0.851	67.501	0.022	0.022	0.000	0.000	0.000	0.000
462	A	596	PRO	0	-0.070	-0.036	65.902	0.001	0.001	0.000	0.000	0.000	0.000
463	A	597	LEU	0	0.020	0.028	58.699	0.000	0.000	0.000	0.000	0.000	0.000
464	A	598	PHE	0	0.017	-0.017	57.717	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	599	LEU	0	-0.049	0.002	54.969	0.000	0.000	0.000	0.000	0.000	0.000
466	A	600	LYS	1	0.944	0.941	52.497	-0.035	-0.035	0.000	0.000	0.000	0.000
467	A	601	ASN	0	-0.063	-0.052	51.059	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	602	TYR	0	0.075	0.025	54.533	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	603	LYS	1	0.874	0.949	56.156	-0.027	-0.027	0.000	0.000	0.000	0.000
470	A	604	ILE	0	-0.039	-0.030	55.717	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	605	LEU	0	-0.021	-0.001	54.357	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	606	MET	0	0.003	0.018	57.758	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	607	LYS	1	0.905	0.971	61.167	-0.029	-0.029	0.000	0.000	0.000	0.000
474	A	608	GLU	-1	-0.887	-0.939	61.846	0.028	0.028	0.000	0.000	0.000	0.000
475	A	609	TYR	0	0.016	-0.020	60.076	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	610	TYR	0	-0.068	-0.054	64.948	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	611	ILE	0	0.016	0.041	66.883	0.000	0.000	0.000	0.000	0.000	0.000
478	A	612	GLU	-1	-0.797	-0.907	66.747	0.024	0.024	0.000	0.000	0.000	0.000
479	A	613	TRP	0	0.014	-0.012	70.574	0.000	0.000	0.000	0.000	0.000	0.000
480	A	614	SER	0	-0.016	0.001	72.090	0.000	0.000	0.000	0.000	0.000	0.000
481	A	615	GLU	-1	-0.859	-0.901	70.005	0.022	0.022	0.000	0.000	0.000	0.000
482	A	616	ALA	0	-0.003	0.012	74.376	0.000	0.000	0.000	0.000	0.000	0.000
483	A	617	SER	0	-0.063	-0.038	76.735	-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)