FMO DATABASE

FMODB ID: QVQ7Y

Calculation Name: 3LQ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LQ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q71YZ2

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	517
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10313657.682549
FMO2-HF: Nuclear repulsion	10110637.963804
FMO2-HF: Total energy	-203019.718745
FMO2-MP2: Total energy	-203608.30758

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-3.657	0.467	0.946	-1.977	-3.092	0.006

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	HIS	0	0.016	0.001	3.831	0.990	2.482	-0.019	-0.678	-0.795	0.002
4	A	5	GLU	-1	-0.865	-0.941	6.639	1.405	1.405	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.037	-0.008	3.779	-1.597	-1.093	0.023	-0.167	-0.360	0.001
6	A	7	VAL	0	-0.040	-0.001	3.461	-1.268	-0.739	0.042	-0.156	-0.416	0.000
7	A	8	LEU	0	-0.017	-0.011	5.796	-0.935	-0.907	-0.001	0.000	-0.026	0.000
8	A	9	THR	0	0.018	-0.012	8.506	-0.491	-0.491	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.784	-0.895	5.229	3.545	3.545	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.063	-0.051	8.779	-0.437	-0.437	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.007	-0.016	10.846	-0.209	-0.209	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.078	0.043	12.175	-0.131	-0.131	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.037	-0.012	12.424	-0.120	-0.120	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.019	-0.010	14.283	-0.094	-0.094	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.009	-0.014	16.761	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.837	-0.909	17.324	0.331	0.331	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.837	-0.887	18.843	0.153	0.153	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.031	-0.002	20.718	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.010	0.003	22.524	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.102	-0.055	21.076	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.010	0.014	24.522	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.017	-0.013	26.666	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.046	-0.017	25.998	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.843	0.920	27.127	-0.180	-0.180	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.818	-0.886	29.104	0.165	0.165	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.019	0.010	26.095	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.063	-0.033	28.079	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.000	-0.002	24.322	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.038	0.005	27.857	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.023	-0.015	26.587	0.018	0.018	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.045	0.004	25.768	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.011	-0.009	23.203	0.018	0.018	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.807	0.878	18.624	-0.224	-0.224	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.050	0.034	19.992	0.032	0.032	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.020	-0.009	19.283	0.016	0.016	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.012	0.009	15.248	0.014	0.014	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.032	0.009	16.942	0.047	0.047	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.005	-0.006	18.671	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.031	-0.017	18.193	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.025	0.007	12.901	0.015	0.015	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.026	-0.011	17.836	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.032	-0.024	21.007	-0.029	-0.029	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.864	-0.911	17.853	0.535	0.535	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.046	-0.023	19.580	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.012	0.008	21.440	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.076	-0.040	24.311	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.059	-0.013	22.908	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.954	0.986	26.132	-0.158	-0.158	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.023	-0.002	24.268	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.009	0.003	28.846	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.020	0.006	28.743	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.762	-0.880	31.278	0.125	0.125	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.043	-0.026	32.375	0.007	0.007	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.805	-0.855	33.638	0.109	0.109	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.818	-0.938	30.900	0.158	0.158	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.852	0.924	33.970	-0.091	-0.091	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.037	-0.039	37.272	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.024	-0.001	32.602	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.023	0.005	34.340	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.009	-0.005	35.256	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.011	0.021	35.058	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.012	-0.003	33.183	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.027	0.004	35.008	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.019	0.008	37.718	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.002	0.004	34.020	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.010	0.016	34.995	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.841	0.930	36.822	-0.081	-0.081	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.027	-0.015	40.454	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.055	-0.046	36.985	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.740	0.871	38.281	-0.078	-0.078	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.882	0.932	32.368	-0.137	-0.137	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.048	0.021	29.910	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.024	-0.009	30.523	0.011	0.011	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.008	0.008	24.751	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.022	0.003	28.022	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.001	0.007	22.224	0.011	0.011	0.000	0.000	0.000	0.000
77	A	78	CYS	0	0.005	0.031	25.918	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.003	-0.008	24.392	0.027	0.027	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.010	0.009	23.714	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.009	-0.004	25.715	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.037	-0.024	29.182	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.015	0.035	29.246	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.110	0.038	28.205	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.007	0.000	30.258	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.042	-0.027	33.696	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	87	TYR	0	0.031	0.016	28.655	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.039	-0.014	34.266	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.021	0.015	36.475	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.034	0.026	36.601	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.001	0.006	33.161	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.031	0.010	36.293	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.764	-0.864	39.510	0.063	0.063	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.014	-0.017	36.774	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.029	-0.007	38.046	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.005	0.012	39.084	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.103	-0.087	42.112	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.034	-0.001	39.767	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.009	-0.004	36.742	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.032	-0.008	33.227	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.002	0.001	32.122	0.009	0.009	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.005	0.002	25.535	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.007	0.009	27.817	0.015	0.015	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.008	0.003	21.996	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.030	0.012	24.318	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.009	0.006	20.931	0.005	0.005	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.733	-0.852	20.541	0.100	0.100	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.841	0.906	19.929	-0.135	-0.135	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.024	0.000	16.446	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	HIS	0	0.081	0.019	16.904	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.803	-0.869	16.574	0.034	0.034	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.064	-0.048	20.175	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.725	0.830	21.326	-0.079	-0.079	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.078	-0.049	24.409	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.020	0.014	24.968	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.008	0.003	28.076	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.014	0.005	25.441	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.021	0.001	26.628	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.032	-0.020	25.651	0.022	0.022	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.036	0.026	26.100	0.015	0.015	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.033	-0.003	27.488	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.797	-0.897	27.565	0.055	0.055	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.022	-0.029	24.759	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.021	-0.007	24.193	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	HIS	0	-0.018	-0.012	27.815	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.019	0.010	29.627	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	TYR	0	0.001	-0.023	29.753	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.004	-0.006	33.572	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.000	-0.010	34.546	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.067	-0.029	36.718	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.005	0.001	31.193	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.835	0.911	32.840	-0.073	-0.073	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.819	-0.885	27.205	0.067	0.067	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.020	0.022	25.342	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.040	-0.021	21.420	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.759	-0.842	21.437	0.109	0.109	0.000	0.000	0.000	0.000
136	A	137	MET	0	-0.055	-0.020	16.628	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.013	0.013	14.125	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.015	-0.005	12.324	0.056	0.056	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.024	-0.012	9.697	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.904	-0.952	7.102	-0.419	-0.419	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.055	-0.055	2.314	-5.324	-3.753	0.901	-0.976	-1.495	0.003
142	A	143	SER	0	-0.008	0.018	6.273	-0.176	-0.176	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.879	-0.957	7.531	0.075	0.075	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.899	-0.946	10.542	-0.059	-0.059	0.000	0.000	0.000	0.000
145	A	146	MET	0	0.020	0.006	10.238	0.085	0.085	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.048	0.033	8.663	0.079	0.079	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.854	0.909	11.621	0.107	0.107	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.036	0.027	14.623	0.010	0.010	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.013	0.005	13.768	-0.009	-0.009	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.941	0.977	13.139	-0.305	-0.305	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.002	-0.002	17.446	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	153	HIS	1	0.890	0.936	18.669	-0.123	-0.123	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.035	0.027	19.973	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.008	-0.038	21.398	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.767	0.855	23.657	-0.082	-0.082	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.017	-0.001	24.484	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.031	0.005	25.659	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.924	-0.953	27.813	0.067	0.067	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.017	0.002	28.501	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.014	0.012	30.527	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.004	-0.006	31.908	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.869	0.960	33.768	-0.052	-0.052	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.015	-0.005	35.628	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.041	0.027	39.224	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.892	0.959	36.638	-0.084	-0.084	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.011	-0.001	35.566	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.033	0.003	32.964	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.000	0.005	27.222	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.046	-0.027	26.612	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.027	-0.018	21.929	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.035	-0.023	22.709	0.029	0.029	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.056	0.006	16.344	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.002	0.028	16.639	0.016	0.016	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.005	-0.010	14.726	0.048	0.048	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.878	0.891	11.628	-0.055	-0.055	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.866	-0.908	13.630	0.355	0.355	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.019	-0.005	12.226	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.028	-0.021	13.216	0.096	0.096	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.007	0.006	13.784	-0.080	-0.080	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.008	0.004	11.734	0.173	0.173	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.008	-0.020	7.648	-0.066	-0.066	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.007	-0.009	11.764	0.017	0.017	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.941	-0.934	14.283	0.496	0.496	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.047	-0.042	11.804	0.092	0.092	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.010	-0.018	13.663	0.103	0.103	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.053	-0.025	12.339	0.017	0.017	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.089	-0.034	13.749	-0.074	-0.074	0.000	0.000	0.000	0.000
188	A	201	TYR	0	-0.023	-0.027	30.240	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	202	TYR	0	-0.003	0.004	34.545	0.003	0.003	0.000	0.000	0.000	0.000
190	A	203	THR	0	-0.009	-0.001	37.093	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	204	HIS	0	-0.030	-0.017	39.569	0.005	0.005	0.000	0.000	0.000	0.000
192	A	205	GLU	-1	-0.866	-0.918	42.131	0.034	0.034	0.000	0.000	0.000	0.000
193	A	206	VAL	0	-0.024	-0.018	45.397	0.001	0.001	0.000	0.000	0.000	0.000
194	A	207	LEU	0	-0.010	0.001	48.481	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	208	ASP	-1	-0.890	-0.946	51.839	0.016	0.016	0.000	0.000	0.000	0.000
196	A	209	ASP	-1	-0.865	-0.952	53.590	0.017	0.017	0.000	0.000	0.000	0.000
197	A	210	SER	0	-0.047	-0.039	56.750	0.000	0.000	0.000	0.000	0.000	0.000
198	A	211	SER	0	-0.022	-0.011	54.928	0.000	0.000	0.000	0.000	0.000	0.000
199	A	212	ILE	0	0.028	0.014	55.607	0.000	0.000	0.000	0.000	0.000	0.000
200	A	213	GLN	0	0.001	0.004	58.297	0.001	0.001	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.862	0.961	60.515	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	215	MET	0	0.017	0.016	56.408	0.000	0.000	0.000	0.000	0.000	0.000
203	A	216	VAL	0	0.031	0.005	61.063	0.000	0.000	0.000	0.000	0.000	0.000
204	A	217	THR	0	-0.037	-0.034	63.451	0.000	0.000	0.000	0.000	0.000	0.000
205	A	218	GLU	-1	-0.839	-0.917	64.248	0.014	0.014	0.000	0.000	0.000	0.000
206	A	219	CYS	0	-0.082	-0.036	63.896	0.000	0.000	0.000	0.000	0.000	0.000
207	A	220	THR	0	0.029	0.015	66.731	0.001	0.001	0.000	0.000	0.000	0.000
208	A	221	GLY	0	-0.019	-0.009	68.455	0.000	0.000	0.000	0.000	0.000	0.000
209	A	222	LYS	1	0.822	0.918	68.895	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	223	LYS	1	0.926	0.953	69.774	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	224	GLY	0	0.050	0.031	66.544	0.000	0.000	0.000	0.000	0.000	0.000
212	A	225	VAL	0	0.006	0.000	63.833	0.000	0.000	0.000	0.000	0.000	0.000
213	A	226	PHE	0	0.028	0.015	59.630	0.000	0.000	0.000	0.000	0.000	0.000
214	A	227	VAL	0	0.003	0.002	58.335	0.000	0.000	0.000	0.000	0.000	0.000
215	A	228	VAL	0	0.011	0.009	54.533	0.000	0.000	0.000	0.000	0.000	0.000
216	A	229	GLY	0	0.030	0.017	54.322	0.000	0.000	0.000	0.000	0.000	0.000
217	A	230	PRO	0	-0.029	-0.024	50.056	0.001	0.001	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.024	-0.013	48.915	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	232	ASP	-1	-0.837	-0.896	42.808	0.075	0.075	0.000	0.000	0.000	0.000
220	A	233	LYS	1	0.842	0.907	44.791	-0.049	-0.049	0.000	0.000	0.000	0.000
221	A	234	LYS	1	0.833	0.901	43.233	-0.072	-0.072	0.000	0.000	0.000	0.000
222	A	235	GLU	-1	-0.849	-0.920	46.575	0.063	0.063	0.000	0.000	0.000	0.000
223	A	236	LEU	0	0.029	0.028	49.749	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	237	GLU	-1	-0.836	-0.931	51.396	0.053	0.053	0.000	0.000	0.000	0.000
225	A	238	GLN	0	-0.021	-0.027	54.973	0.000	0.000	0.000	0.000	0.000	0.000
226	A	239	PRO	0	0.034	0.020	53.569	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	240	MET	0	-0.018	0.007	55.968	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	241	VAL	0	-0.019	-0.007	57.790	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	242	ASP	-1	-0.864	-0.934	59.617	0.034	0.034	0.000	0.000	0.000	0.000
230	A	243	LEU	0	0.012	0.016	59.040	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.010	0.002	61.973	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	245	LYS	1	0.824	0.922	63.990	-0.034	-0.034	0.000	0.000	0.000	0.000
233	A	246	LYS	1	0.799	0.920	64.155	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.019	0.006	63.728	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	GLY	0	-0.034	0.002	67.472	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	249	TRP	0	-0.057	-0.041	63.129	0.000	0.000	0.000	0.000	0.000	0.000
237	A	250	PRO	0	0.025	0.019	66.160	0.001	0.001	0.000	0.000	0.000	0.000
238	A	251	ILE	0	-0.004	-0.010	59.809	0.000	0.000	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.018	0.002	62.227	0.000	0.000	0.000	0.000	0.000	0.000
240	A	253	ALA	0	-0.010	0.006	58.963	0.001	0.001	0.000	0.000	0.000	0.000
241	A	254	ASP	-1	-0.719	-0.874	55.329	0.044	0.044	0.000	0.000	0.000	0.000
242	A	255	PRO	0	-0.006	0.016	56.389	0.001	0.001	0.000	0.000	0.000	0.000
243	A	256	LEU	0	-0.019	-0.018	50.964	0.002	0.002	0.000	0.000	0.000	0.000
244	A	257	SER	0	-0.061	-0.042	51.835	0.002	0.002	0.000	0.000	0.000	0.000
245	A	258	GLY	0	0.003	0.005	53.197	0.001	0.001	0.000	0.000	0.000	0.000
246	A	259	LEU	0	0.031	0.007	54.238	0.000	0.000	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.781	0.874	57.580	-0.041	-0.041	0.000	0.000	0.000	0.000
248	A	261	SER	0	-0.005	-0.003	55.401	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	262	TYR	0	0.012	0.011	55.559	0.003	0.003	0.000	0.000	0.000	0.000
250	A	263	GLY	0	-0.053	-0.049	56.576	0.001	0.001	0.000	0.000	0.000	0.000
251	A	264	ALA	0	-0.011	0.004	58.739	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	265	LEU	0	0.000	0.005	61.882	0.000	0.000	0.000	0.000	0.000	0.000
253	A	266	ASP	-1	-0.759	-0.884	62.749	0.034	0.034	0.000	0.000	0.000	0.000
254	A	267	GLU	-1	-0.901	-0.942	65.663	0.030	0.030	0.000	0.000	0.000	0.000
255	A	268	VAL	0	-0.030	-0.023	63.810	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	269	VAL	0	-0.054	-0.015	61.472	0.000	0.000	0.000	0.000	0.000	0.000
257	A	270	ILE	0	-0.049	-0.019	64.226	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	271	ASP	-1	-0.773	-0.901	63.733	0.035	0.035	0.000	0.000	0.000	0.000
259	A	272	GLN	0	-0.009	-0.008	64.750	0.000	0.000	0.000	0.000	0.000	0.000
260	A	273	TYR	0	-0.021	-0.033	60.804	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	274	ASP	-1	-0.841	-0.896	64.009	0.032	0.032	0.000	0.000	0.000	0.000
262	A	275	ALA	0	-0.005	-0.001	65.991	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	276	PHE	0	0.010	-0.015	69.289	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	277	LEU	0	-0.002	0.007	66.614	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.885	0.946	68.439	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	279	GLU	-1	-0.920	-0.943	71.278	0.021	0.021	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.021	-0.005	74.412	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	GLU	-1	-0.887	-0.945	76.143	0.017	0.017	0.000	0.000	0.000	0.000
269	A	282	ILE	0	-0.019	-0.012	73.443	0.000	0.000	0.000	0.000	0.000	0.000
270	A	283	ILE	0	-0.026	-0.003	71.045	0.000	0.000	0.000	0.000	0.000	0.000
271	A	284	ASP	-1	-0.872	-0.919	73.166	0.017	0.017	0.000	0.000	0.000	0.000
272	A	285	LYS	1	0.795	0.888	75.892	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	286	LEU	0	-0.037	-0.008	71.409	0.000	0.000	0.000	0.000	0.000	0.000
274	A	287	THR	0	-0.022	-0.020	71.328	0.001	0.001	0.000	0.000	0.000	0.000
275	A	288	PRO	0	-0.051	-0.006	67.526	0.000	0.000	0.000	0.000	0.000	0.000
276	A	289	GLU	-1	-0.826	-0.903	69.809	0.016	0.016	0.000	0.000	0.000	0.000
277	A	290	VAL	0	-0.040	-0.021	64.592	0.000	0.000	0.000	0.000	0.000	0.000
278	A	291	VAL	0	0.011	0.008	61.147	0.001	0.001	0.000	0.000	0.000	0.000
279	A	292	ILE	0	0.001	0.010	57.576	0.000	0.000	0.000	0.000	0.000	0.000
280	A	293	ARG	1	0.853	0.915	52.753	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	294	PHE	0	0.049	0.008	52.805	0.000	0.000	0.000	0.000	0.000	0.000
282	A	295	GLY	0	0.059	0.038	50.175	0.001	0.001	0.000	0.000	0.000	0.000
283	A	296	SER	0	-0.019	-0.009	48.897	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	297	MET	0	-0.016	-0.016	51.347	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	298	PRO	0	0.032	0.008	54.180	0.002	0.002	0.000	0.000	0.000	0.000
286	A	299	VAL	0	-0.058	-0.017	54.809	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	300	SER	0	-0.028	-0.015	57.229	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	301	LYS	1	0.958	0.952	60.305	-0.032	-0.032	0.000	0.000	0.000	0.000
289	A	302	PRO	0	-0.004	0.001	62.294	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	303	LEU	0	0.055	0.044	61.026	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	304	LYS	1	0.825	0.917	59.546	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	305	ASN	0	-0.021	-0.026	61.942	0.000	0.000	0.000	0.000	0.000	0.000
293	A	306	TRP	0	-0.003	0.014	65.175	0.000	0.000	0.000	0.000	0.000	0.000
294	A	307	LEU	0	-0.013	-0.026	60.901	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-0.910	-0.967	62.855	0.023	0.023	0.000	0.000	0.000	0.000
296	A	309	GLN	0	-0.027	-0.007	64.434	0.000	0.000	0.000	0.000	0.000	0.000
297	A	310	LEU	0	-0.049	-0.006	65.437	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	311	SER	0	0.008	-0.013	67.032	0.000	0.000	0.000	0.000	0.000	0.000
299	A	312	ASP	-1	-0.971	-0.988	68.672	0.013	0.013	0.000	0.000	0.000	0.000
300	A	313	ILE	0	-0.015	0.022	65.100	0.000	0.000	0.000	0.000	0.000	0.000
301	A	314	ARG	1	0.692	0.814	62.154	-0.017	-0.017	0.000	0.000	0.000	0.000
302	A	315	PHE	0	0.053	0.009	58.595	0.001	0.001	0.000	0.000	0.000	0.000
303	A	316	TYR	0	0.057	0.014	58.053	0.000	0.000	0.000	0.000	0.000	0.000
304	A	317	VAL	0	-0.010	-0.009	53.025	0.001	0.001	0.000	0.000	0.000	0.000
305	A	318	VAL	0	-0.007	0.007	50.828	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	319	ASP	-1	-0.815	-0.921	47.384	0.040	0.040	0.000	0.000	0.000	0.000
307	A	320	PRO	0	0.003	0.008	45.018	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	321	GLY	0	-0.026	-0.014	43.105	0.000	0.000	0.000	0.000	0.000	0.000
309	A	322	ALA	0	-0.020	-0.004	43.348	0.000	0.000	0.000	0.000	0.000	0.000
310	A	323	ALA	0	-0.007	-0.015	44.677	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	324	TRP	0	-0.035	-0.021	45.832	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	325	LYS	1	0.863	0.939	45.911	-0.051	-0.051	0.000	0.000	0.000	0.000
313	A	326	ASP	-1	-0.720	-0.889	50.678	0.026	0.026	0.000	0.000	0.000	0.000
314	A	327	PRO	0	-0.036	-0.024	53.416	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	328	ILE	0	-0.057	-0.013	55.646	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.801	0.908	55.782	-0.026	-0.026	0.000	0.000	0.000	0.000
317	A	330	ALA	0	0.057	0.037	58.312	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	331	VAL	0	-0.064	-0.018	55.468	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	332	THR	0	-0.037	-0.006	58.519	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	333	ASP	-1	-0.830	-0.909	57.987	0.016	0.016	0.000	0.000	0.000	0.000
321	A	334	MET	0	0.018	0.021	51.468	0.002	0.002	0.000	0.000	0.000	0.000
322	A	335	ILE	0	-0.012	-0.007	52.461	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	336	HIS	0	-0.042	-0.032	47.560	0.000	0.000	0.000	0.000	0.000	0.000
324	A	337	CYS	0	-0.011	-0.016	47.941	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	338	ASP	-1	-0.794	-0.891	45.574	0.049	0.049	0.000	0.000	0.000	0.000
326	A	339	GLU	-1	-0.834	-0.938	47.624	0.045	0.045	0.000	0.000	0.000	0.000
327	A	340	ARG	1	0.796	0.868	48.762	-0.044	-0.044	0.000	0.000	0.000	0.000
328	A	341	PHE	0	0.027	0.009	49.230	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	342	LEU	0	0.023	0.003	51.085	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	343	LEU	0	0.014	-0.004	53.601	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	344	ASP	-1	-0.807	-0.875	53.086	0.037	0.037	0.000	0.000	0.000	0.000
332	A	345	ILE	0	-0.010	-0.005	54.276	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	346	MET	0	-0.021	-0.012	56.979	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	347	GLN	0	0.035	0.010	58.589	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	348	GLN	0	-0.105	-0.028	59.066	0.000	0.000	0.000	0.000	0.000	0.000
336	A	349	ASN	0	-0.006	-0.021	59.579	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	350	MET	0	-0.025	0.024	62.483	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	351	PRO	0	0.012	-0.001	64.851	0.001	0.001	0.000	0.000	0.000	0.000
339	A	352	ASP	-1	-0.859	-0.931	68.004	0.023	0.023	0.000	0.000	0.000	0.000
340	A	353	ASP	-1	-0.962	-0.988	69.970	0.018	0.018	0.000	0.000	0.000	0.000
341	A	354	ALA	0	-0.010	-0.004	70.103	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	355	LYS	1	0.804	0.909	69.797	-0.022	-0.022	0.000	0.000	0.000	0.000
343	A	356	ASP	-1	-0.813	-0.900	72.986	0.018	0.018	0.000	0.000	0.000	0.000
344	A	357	ALA	0	0.002	-0.022	74.213	0.001	0.001	0.000	0.000	0.000	0.000
345	A	358	ALA	0	-0.022	-0.023	75.893	0.001	0.001	0.000	0.000	0.000	0.000
346	A	359	TRP	0	-0.039	-0.002	69.179	0.000	0.000	0.000	0.000	0.000	0.000
347	A	360	LEU	0	0.065	0.037	69.062	0.000	0.000	0.000	0.000	0.000	0.000
348	A	361	ASN	0	-0.026	-0.019	72.285	0.001	0.001	0.000	0.000	0.000	0.000
349	A	362	GLY	0	0.022	0.027	75.395	0.000	0.000	0.000	0.000	0.000	0.000
350	A	363	TRP	0	0.051	0.023	68.181	0.001	0.001	0.000	0.000	0.000	0.000
351	A	364	THR	0	-0.007	-0.014	70.486	0.001	0.001	0.000	0.000	0.000	0.000
352	A	365	SER	0	-0.080	-0.043	72.447	0.000	0.000	0.000	0.000	0.000	0.000
353	A	366	TYR	0	0.059	0.021	73.279	0.000	0.000	0.000	0.000	0.000	0.000
354	A	367	ASN	0	0.016	0.000	68.062	0.001	0.001	0.000	0.000	0.000	0.000
355	A	368	LYS	1	0.903	0.945	71.640	-0.025	-0.025	0.000	0.000	0.000	0.000
356	A	369	VAL	0	0.048	0.026	74.042	0.000	0.000	0.000	0.000	0.000	0.000
357	A	370	ALA	0	0.005	-0.005	71.827	0.000	0.000	0.000	0.000	0.000	0.000
358	A	371	ARG	1	0.950	0.975	67.670	-0.032	-0.032	0.000	0.000	0.000	0.000
359	A	372	GLU	-1	-0.973	-0.972	72.173	0.026	0.026	0.000	0.000	0.000	0.000
360	A	373	ILE	0	-0.043	-0.022	74.535	0.000	0.000	0.000	0.000	0.000	0.000
361	A	374	VAL	0	0.024	0.022	68.774	0.000	0.000	0.000	0.000	0.000	0.000
362	A	375	LEU	0	-0.055	-0.049	70.148	0.001	0.001	0.000	0.000	0.000	0.000
363	A	376	ALA	0	-0.040	0.006	73.186	0.000	0.000	0.000	0.000	0.000	0.000
364	A	377	GLU	-1	-0.871	-0.933	73.315	0.028	0.028	0.000	0.000	0.000	0.000
365	A	378	MET	0	-0.096	-0.023	68.382	0.000	0.000	0.000	0.000	0.000	0.000
366	A	379	ALA	0	-0.016	-0.013	71.972	0.001	0.001	0.000	0.000	0.000	0.000
367	A	380	ASN	0	-0.032	-0.019	73.370	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	381	THR	0	0.048	0.024	73.034	0.001	0.001	0.000	0.000	0.000	0.000
369	A	382	THR	0	-0.028	-0.021	74.729	0.001	0.001	0.000	0.000	0.000	0.000
370	A	383	ILE	0	0.021	-0.001	71.523	0.000	0.000	0.000	0.000	0.000	0.000
371	A	384	LEU	0	-0.006	0.017	69.578	0.001	0.001	0.000	0.000	0.000	0.000
372	A	385	GLU	-1	-0.942	-0.987	66.977	0.040	0.040	0.000	0.000	0.000	0.000
373	A	386	GLU	-1	-0.875	-0.939	62.586	0.043	0.043	0.000	0.000	0.000	0.000
374	A	387	GLY	0	0.067	0.021	63.599	0.001	0.001	0.000	0.000	0.000	0.000
375	A	388	LYS	1	0.808	0.884	65.593	-0.037	-0.037	0.000	0.000	0.000	0.000
376	A	389	ILE	0	0.049	0.031	60.390	0.001	0.001	0.000	0.000	0.000	0.000
377	A	390	VAL	0	-0.021	0.001	60.330	0.002	0.002	0.000	0.000	0.000	0.000
378	A	391	ALA	0	-0.018	-0.010	62.099	0.001	0.001	0.000	0.000	0.000	0.000
379	A	392	GLU	-1	-0.780	-0.860	64.274	0.040	0.040	0.000	0.000	0.000	0.000
380	A	393	LEU	0	0.019	0.017	56.552	0.001	0.001	0.000	0.000	0.000	0.000
381	A	394	ARG	1	0.829	0.919	60.309	-0.039	-0.039	0.000	0.000	0.000	0.000
382	A	395	ARG	1	0.767	0.845	61.727	-0.041	-0.041	0.000	0.000	0.000	0.000
383	A	396	LEU	0	0.013	0.004	61.413	0.000	0.000	0.000	0.000	0.000	0.000
384	A	397	LEU	0	-0.035	0.011	55.365	0.002	0.002	0.000	0.000	0.000	0.000
385	A	398	PRO	0	0.041	0.019	55.043	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	399	ASP	-1	-0.863	-0.934	57.213	0.051	0.051	0.000	0.000	0.000	0.000
387	A	400	LYS	1	0.871	0.926	49.001	-0.069	-0.069	0.000	0.000	0.000	0.000
388	A	401	ALA	0	0.026	0.022	51.675	0.002	0.002	0.000	0.000	0.000	0.000
389	A	402	GLY	0	-0.002	0.002	49.119	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	403	LEU	0	0.016	-0.005	50.182	0.000	0.000	0.000	0.000	0.000	0.000
391	A	404	PHE	0	0.006	-0.007	44.761	0.000	0.000	0.000	0.000	0.000	0.000
392	A	405	ILE	0	0.004	0.005	49.660	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	406	GLY	0	0.018	0.009	50.726	0.002	0.002	0.000	0.000	0.000	0.000
394	A	407	ASN	0	-0.018	-0.032	48.546	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	408	SER	0	-0.039	-0.014	52.530	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	409	MET	0	0.068	0.012	55.565	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	410	PRO	0	0.049	0.030	55.551	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	411	ILE	0	-0.012	-0.002	53.396	0.000	0.000	0.000	0.000	0.000	0.000
399	A	412	ARG	1	0.885	0.939	56.792	-0.042	-0.042	0.000	0.000	0.000	0.000
400	A	413	ASP	-1	-0.808	-0.900	60.286	0.038	0.038	0.000	0.000	0.000	0.000
401	A	414	VAL	0	-0.032	-0.017	56.525	0.000	0.000	0.000	0.000	0.000	0.000
402	A	415	ASP	-1	-0.794	-0.916	59.922	0.038	0.038	0.000	0.000	0.000	0.000
403	A	416	THR	0	-0.037	0.007	61.280	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	417	TYR	0	0.009	0.008	63.884	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	418	PHE	0	-0.016	-0.006	58.273	0.001	0.001	0.000	0.000	0.000	0.000
406	A	419	SER	0	0.002	0.006	62.097	0.000	0.000	0.000	0.000	0.000	0.000
407	A	420	GLN	0	-0.014	-0.019	61.562	0.000	0.000	0.000	0.000	0.000	0.000
408	A	421	ILE	0	-0.080	-0.030	60.178	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	422	ASP	-1	-0.901	-0.949	61.358	0.042	0.042	0.000	0.000	0.000	0.000
410	A	423	LYS	1	0.827	0.916	58.288	-0.048	-0.048	0.000	0.000	0.000	0.000
411	A	424	LYS	1	0.847	0.929	53.523	-0.053	-0.053	0.000	0.000	0.000	0.000
412	A	425	ILE	0	0.017	0.004	53.478	0.002	0.002	0.000	0.000	0.000	0.000
413	A	426	LYS	1	0.835	0.920	48.205	-0.061	-0.061	0.000	0.000	0.000	0.000
414	A	427	MET	0	-0.008	0.017	50.584	0.002	0.002	0.000	0.000	0.000	0.000
415	A	428	LEU	0	-0.032	-0.012	44.990	0.001	0.001	0.000	0.000	0.000	0.000
416	A	429	ALA	0	0.092	0.038	48.185	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	430	ASN	0	-0.013	-0.011	43.375	0.002	0.002	0.000	0.000	0.000	0.000
418	A	431	ARG	1	0.938	0.961	46.588	-0.052	-0.052	0.000	0.000	0.000	0.000
419	A	432	GLY	0	0.000	0.019	45.074	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	433	ALA	0	-0.019	-0.020	44.399	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	434	ASN	0	-0.093	-0.047	46.339	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	435	GLY	0	0.070	0.048	46.817	0.002	0.002	0.000	0.000	0.000	0.000
423	A	436	ILE	0	-0.044	-0.032	48.558	0.001	0.001	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.868	-0.938	43.630	0.072	0.072	0.000	0.000	0.000	0.000
425	A	438	GLY	0	0.072	0.028	42.865	0.000	0.000	0.000	0.000	0.000	0.000
426	A	439	VAL	0	-0.014	-0.014	43.176	0.003	0.003	0.000	0.000	0.000	0.000
427	A	440	VAL	0	0.017	0.021	44.603	0.000	0.000	0.000	0.000	0.000	0.000
428	A	441	SER	0	0.023	-0.023	39.602	0.001	0.001	0.000	0.000	0.000	0.000
429	A	442	SER	0	-0.050	-0.022	40.809	0.004	0.004	0.000	0.000	0.000	0.000
430	A	443	ALA	0	-0.002	-0.001	42.312	0.002	0.002	0.000	0.000	0.000	0.000
431	A	444	LEU	0	0.004	-0.005	40.924	0.001	0.001	0.000	0.000	0.000	0.000
432	A	445	GLY	0	0.031	0.036	38.865	0.005	0.005	0.000	0.000	0.000	0.000
433	A	446	ALA	0	-0.019	-0.024	39.642	0.003	0.003	0.000	0.000	0.000	0.000
434	A	447	SER	0	-0.080	-0.043	42.088	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	448	VAL	0	-0.005	0.008	36.887	0.000	0.000	0.000	0.000	0.000	0.000
436	A	449	VAL	0	-0.088	-0.032	39.370	0.002	0.002	0.000	0.000	0.000	0.000
437	A	450	PHE	0	-0.036	-0.023	41.735	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	451	GLN	0	-0.019	-0.008	44.625	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	452	PRO	0	0.002	0.003	47.642	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	453	MET	0	-0.048	-0.017	45.850	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	454	PHE	0	0.060	0.031	48.910	0.000	0.000	0.000	0.000	0.000	0.000
442	A	455	LEU	0	-0.017	-0.018	47.912	0.001	0.001	0.000	0.000	0.000	0.000
443	A	456	LEU	0	0.027	0.047	51.356	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	457	ILE	0	-0.043	-0.037	49.635	0.001	0.001	0.000	0.000	0.000	0.000
445	A	458	GLY	0	0.062	0.042	53.726	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	459	ASP	-1	-0.797	-0.923	53.769	0.054	0.054	0.000	0.000	0.000	0.000
447	A	460	LEU	0	0.028	0.011	53.568	0.003	0.003	0.000	0.000	0.000	0.000
448	A	461	SER	0	-0.069	-0.057	50.032	0.001	0.001	0.000	0.000	0.000	0.000
449	A	462	PHE	0	-0.011	0.000	48.947	0.004	0.004	0.000	0.000	0.000	0.000
450	A	463	TYR	0	0.009	0.000	49.012	0.003	0.003	0.000	0.000	0.000	0.000
451	A	464	HIS	0	0.000	0.001	45.335	0.006	0.006	0.000	0.000	0.000	0.000
452	A	465	ASP	-1	-0.819	-0.906	42.552	0.096	0.096	0.000	0.000	0.000	0.000
453	A	466	MET	0	0.018	0.031	45.057	0.003	0.003	0.000	0.000	0.000	0.000
454	A	467	ASN	0	-0.067	-0.064	40.490	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	468	GLY	0	0.088	0.053	40.593	0.006	0.006	0.000	0.000	0.000	0.000
456	A	469	LEU	0	-0.022	-0.019	41.469	0.004	0.004	0.000	0.000	0.000	0.000
457	A	470	LEU	0	-0.011	-0.007	37.940	0.002	0.002	0.000	0.000	0.000	0.000
458	A	471	MET	0	-0.033	-0.004	34.449	0.007	0.007	0.000	0.000	0.000	0.000
459	A	472	ALA	0	0.053	0.024	39.267	0.004	0.004	0.000	0.000	0.000	0.000
460	A	473	LYS	1	0.800	0.911	42.279	-0.101	-0.101	0.000	0.000	0.000	0.000
461	A	474	LYS	1	0.817	0.896	34.820	-0.156	-0.156	0.000	0.000	0.000	0.000
462	A	475	TYR	0	-0.046	-0.024	31.886	0.009	0.009	0.000	0.000	0.000	0.000
463	A	476	LYS	1	0.889	0.958	38.543	-0.130	-0.130	0.000	0.000	0.000	0.000
464	A	477	MET	0	-0.036	0.006	37.744	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	478	ASN	0	-0.017	-0.009	43.143	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	479	LEU	0	-0.003	-0.011	45.622	0.001	0.001	0.000	0.000	0.000	0.000
467	A	480	THR	0	0.047	0.036	48.179	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	481	ILE	0	-0.043	-0.026	48.240	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	482	VAL	0	0.032	0.014	52.490	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	483	ILE	0	-0.014	-0.022	53.312	0.000	0.000	0.000	0.000	0.000	0.000
471	A	484	VAL	0	0.001	-0.004	56.468	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	485	ASN	0	-0.066	-0.049	58.950	0.000	0.000	0.000	0.000	0.000	0.000
473	A	486	ASN	0	-0.057	-0.037	60.120	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	487	ASP	-1	-0.974	-0.972	61.013	0.041	0.041	0.000	0.000	0.000	0.000
475	A	513	GLU	-1	-0.928	-0.969	59.845	0.044	0.044	0.000	0.000	0.000	0.000
476	A	514	LEU	0	-0.076	-0.033	54.218	0.001	0.001	0.000	0.000	0.000	0.000
477	A	515	ASP	-1	-0.824	-0.897	57.922	0.053	0.053	0.000	0.000	0.000	0.000
478	A	516	PHE	0	0.031	-0.009	53.412	0.003	0.003	0.000	0.000	0.000	0.000
479	A	517	ARG	1	0.853	0.934	54.565	-0.051	-0.051	0.000	0.000	0.000	0.000
480	A	518	PHE	0	-0.047	-0.031	54.197	0.002	0.002	0.000	0.000	0.000	0.000
481	A	519	ALA	0	0.002	0.004	50.672	0.003	0.003	0.000	0.000	0.000	0.000
482	A	520	ALA	0	0.009	0.000	49.935	0.004	0.004	0.000	0.000	0.000	0.000
483	A	521	ALA	0	0.013	0.013	50.709	0.003	0.003	0.000	0.000	0.000	0.000
484	A	522	PHE	0	-0.053	-0.009	44.360	0.003	0.003	0.000	0.000	0.000	0.000
485	A	523	TYR	0	-0.023	-0.031	43.151	0.008	0.008	0.000	0.000	0.000	0.000
486	A	524	ASP	-1	-0.878	-0.924	46.016	0.101	0.101	0.000	0.000	0.000	0.000
487	A	525	ALA	0	-0.019	-0.001	48.607	0.000	0.000	0.000	0.000	0.000	0.000
488	A	526	ASP	-1	-0.831	-0.905	50.601	0.069	0.069	0.000	0.000	0.000	0.000
489	A	527	TYR	0	-0.088	-0.084	54.065	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	528	HIS	0	-0.023	-0.021	56.098	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	529	GLU	-1	-0.840	-0.929	59.432	0.048	0.048	0.000	0.000	0.000	0.000
492	A	530	ALA	0	0.010	0.016	62.132	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	531	LYS	1	0.831	0.904	64.130	-0.044	-0.044	0.000	0.000	0.000	0.000
494	A	532	SER	0	-0.024	-0.036	67.486	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	533	VAL	0	0.053	0.005	67.237	0.001	0.001	0.000	0.000	0.000	0.000
496	A	534	ASP	-1	-0.897	-0.951	67.265	0.039	0.039	0.000	0.000	0.000	0.000
497	A	535	GLU	-1	-0.817	-0.878	65.770	0.044	0.044	0.000	0.000	0.000	0.000
498	A	536	LEU	0	-0.029	-0.013	60.827	0.002	0.002	0.000	0.000	0.000	0.000
499	A	537	GLU	-1	-0.868	-0.928	62.452	0.045	0.045	0.000	0.000	0.000	0.000
500	A	538	GLU	-1	-0.939	-0.960	63.303	0.047	0.047	0.000	0.000	0.000	0.000
501	A	539	ALA	0	-0.029	-0.009	59.776	0.002	0.002	0.000	0.000	0.000	0.000
502	A	540	ILE	0	-0.025	-0.024	57.792	0.003	0.003	0.000	0.000	0.000	0.000
503	A	541	ASP	-1	-0.899	-0.947	58.193	0.054	0.054	0.000	0.000	0.000	0.000
504	A	542	LYS	1	0.820	0.919	55.697	-0.065	-0.065	0.000	0.000	0.000	0.000
505	A	543	ALA	0	-0.024	-0.011	54.596	0.003	0.003	0.000	0.000	0.000	0.000
506	A	544	SER	0	-0.075	-0.035	53.741	0.003	0.003	0.000	0.000	0.000	0.000
507	A	545	TYR	0	-0.052	-0.011	54.545	0.001	0.001	0.000	0.000	0.000	0.000
508	A	546	HIS	0	-0.138	-0.084	52.355	0.002	0.002	0.000	0.000	0.000	0.000
509	A	547	LYS	1	0.927	0.963	46.716	-0.089	-0.089	0.000	0.000	0.000	0.000
510	A	548	GLY	0	0.030	0.007	47.092	0.004	0.004	0.000	0.000	0.000	0.000
511	A	549	LEU	0	-0.017	0.004	46.283	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	550	ASP	-1	-0.755	-0.859	48.788	0.069	0.069	0.000	0.000	0.000	0.000
513	A	551	ILE	0	-0.042	-0.024	52.034	0.001	0.001	0.000	0.000	0.000	0.000
514	A	552	ILE	0	0.014	0.002	53.926	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	553	GLU	-1	-0.818	-0.893	57.459	0.053	0.053	0.000	0.000	0.000	0.000
516	A	554	VAL	0	0.025	0.006	59.051	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	555	LYS	1	0.847	0.942	61.672	-0.049	-0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)