FMO DATABASE

FMODB ID: R8RN8

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	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	517
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10304513.674194
FMO2-HF: Nuclear repulsion	10101497.009235
FMO2-HF: Total energy	-203016.664959
FMO2-MP2: Total energy	-203604.954179

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.
-3.242	0.104	1.563	-1.854	-3.055	0.004

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 : -0.008

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	0.018	-0.001	3.831	1.205	2.632	-0.019	-0.647	-0.761	0.002
4	A	5	GLU	-1	-0.865	-0.941	6.639	1.445	1.445	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.014	0.007	3.928	-1.554	-1.112	0.015	-0.129	-0.328	0.001
6	A	7	VAL	0	-0.045	0.001	3.456	-1.188	-0.660	0.039	-0.157	-0.411	0.000
7	A	8	LEU	0	-0.018	-0.013	5.796	-0.948	-0.916	-0.001	0.000	-0.030	0.000
8	A	9	THR	0	0.010	-0.014	8.512	-0.498	-0.498	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.807	-0.921	5.527	3.018	3.018	0.000	0.000	0.000	0.000
10	A	11	TYR	0	-0.054	-0.031	8.775	-0.468	-0.468	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.009	-0.020	10.842	-0.223	-0.223	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.068	0.041	12.208	-0.139	-0.139	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.012	0.000	12.498	-0.123	-0.123	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.029	-0.016	14.279	-0.103	-0.103	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.007	-0.017	16.752	-0.061	-0.061	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.890	-0.942	17.305	0.347	0.347	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.863	-0.936	18.832	0.181	0.181	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.048	-0.008	20.714	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.017	0.000	22.456	-0.032	-0.032	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.076	-0.037	21.348	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.020	0.005	24.519	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.047	-0.026	26.663	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.044	-0.014	26.007	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.936	0.961	27.124	-0.176	-0.176	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.842	-0.910	29.100	0.175	0.175	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.025	0.015	26.080	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.060	-0.029	28.079	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.003	-0.004	24.334	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.027	-0.006	27.845	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.031	-0.016	26.589	0.019	0.019	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.038	-0.003	25.752	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.001	-0.006	22.949	0.015	0.015	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.918	0.956	17.914	-0.232	-0.232	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.042	0.030	19.977	0.036	0.036	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.000	-0.001	19.940	0.013	0.013	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.013	0.009	15.318	0.017	0.017	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.036	0.007	16.942	0.049	0.049	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.002	-0.002	18.671	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.035	-0.020	18.107	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.006	0.011	12.891	0.031	0.031	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.043	-0.014	17.836	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.028	-0.020	21.007	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.912	-0.961	18.111	0.531	0.531	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.040	-0.005	19.465	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.012	0.008	21.294	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.080	-0.042	24.308	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.053	-0.009	23.113	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.990	1.007	26.128	-0.171	-0.171	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.022	-0.006	24.412	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.038	-0.014	28.846	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.006	-0.008	28.727	0.006	0.006	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.757	-0.892	31.278	0.131	0.131	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.060	-0.039	32.183	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.820	-0.887	33.638	0.114	0.114	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.846	-0.943	31.228	0.160	0.160	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.939	0.975	33.970	-0.092	-0.092	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.039	-0.034	37.262	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.036	0.007	32.654	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.013	-0.001	34.341	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.001	-0.011	35.256	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.009	0.021	34.998	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.007	-0.006	33.201	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.035	0.002	35.008	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.019	0.009	37.718	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.005	0.008	34.097	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.015	0.020	34.928	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.898	0.965	36.818	-0.084	-0.084	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.040	-0.019	40.450	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.076	-0.068	37.018	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.804	0.926	38.277	-0.085	-0.085	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.902	0.946	32.569	-0.146	-0.146	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.046	0.023	29.865	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.023	-0.002	30.515	0.011	0.011	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.008	0.009	24.788	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.017	0.003	28.017	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.015	0.001	22.053	0.012	0.012	0.000	0.000	0.000	0.000
77	A	78	CYS	0	0.015	0.037	25.909	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.010	-0.010	24.387	0.030	0.030	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.012	0.009	23.715	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.016	-0.001	25.699	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.029	-0.022	29.165	0.005	0.005	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.043	0.052	29.225	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.099	0.039	28.225	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.001	0.001	30.245	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.054	-0.039	33.674	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	87	TYR	0	0.038	0.016	28.628	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.048	-0.016	34.257	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.013	0.014	36.465	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.039	0.028	36.596	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.010	0.008	33.103	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.027	0.009	36.288	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.778	-0.883	39.504	0.066	0.066	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.007	-0.017	36.768	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.034	-0.011	38.026	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.002	0.016	39.082	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.087	-0.057	42.114	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.050	-0.006	39.781	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.016	-0.007	36.759	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.033	-0.011	33.259	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.008	0.006	32.133	0.010	0.010	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.009	0.004	25.549	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.006	0.007	27.813	0.016	0.016	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.004	-0.004	21.899	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.033	0.013	24.298	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.015	0.006	20.909	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.760	-0.880	20.529	0.103	0.103	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.875	0.942	19.911	-0.124	-0.124	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.002	0.005	16.414	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	HIS	0	0.070	0.012	17.109	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.796	-0.875	16.637	0.019	0.019	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.073	-0.050	19.925	0.005	0.005	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.754	0.859	21.163	-0.082	-0.082	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.039	-0.021	24.389	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.025	0.022	24.982	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.001	0.005	28.053	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.016	0.003	25.441	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.021	0.001	26.745	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.023	-0.037	26.750	0.019	0.019	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.023	0.020	26.040	0.015	0.015	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.031	-0.006	27.468	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.865	-0.937	27.547	0.058	0.058	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.024	-0.031	24.710	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.018	-0.010	24.223	0.007	0.007	0.000	0.000	0.000	0.000
124	A	125	HIS	0	-0.012	-0.006	27.803	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.010	0.018	29.619	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.023	-0.033	29.634	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.001	-0.003	33.577	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.032	-0.023	34.540	0.002	0.002	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.027	-0.011	36.713	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.001	-0.002	31.203	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.822	0.901	32.852	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.831	-0.904	27.296	0.073	0.073	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.021	0.026	25.426	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.049	-0.027	21.530	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.762	-0.851	21.643	0.113	0.113	0.000	0.000	0.000	0.000
136	A	137	MET	0	-0.073	-0.029	16.690	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.023	0.014	14.113	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.026	-0.024	12.354	0.059	0.059	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.021	-0.010	9.668	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.933	-0.963	7.086	-0.409	-0.409	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.009	-0.025	2.172	-4.742	-3.825	1.529	-0.921	-1.525	0.001
142	A	143	SER	0	0.012	0.022	6.270	-0.175	-0.175	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.861	-0.949	7.462	0.061	0.061	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-1.014	-1.019	10.548	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	146	MET	0	0.039	0.018	10.210	0.080	0.080	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.051	0.035	8.209	0.085	0.085	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.894	0.938	11.619	0.062	0.062	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.021	0.032	14.455	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.032	0.015	13.794	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.981	0.992	14.831	-0.268	-0.268	0.000	0.000	0.000	0.000
151	A	152	TRP	0	-0.023	-0.010	17.442	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	153	HIS	1	0.885	0.930	18.912	-0.138	-0.138	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.048	0.039	19.970	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.005	-0.019	21.395	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.792	0.877	23.657	-0.094	-0.094	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.014	-0.001	24.500	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.038	0.008	25.548	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.931	-0.954	27.809	0.077	0.077	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.009	-0.002	28.652	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.007	0.015	30.525	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	162	MET	0	0.009	-0.003	32.078	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.931	0.991	33.755	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.025	-0.018	35.625	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.032	0.026	39.220	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.919	0.969	36.619	-0.088	-0.088	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.017	0.003	35.564	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.028	0.009	32.973	0.007	0.007	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.001	0.003	27.217	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.039	-0.014	26.604	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.023	-0.019	21.804	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.018	-0.005	22.699	0.031	0.031	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.041	-0.002	16.520	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.003	0.023	16.726	0.015	0.015	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.008	-0.013	14.560	0.052	0.052	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.842	0.886	11.589	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.970	-0.980	13.609	0.361	0.361	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.019	-0.005	12.117	-0.076	-0.076	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.039	-0.032	13.200	0.089	0.089	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.009	0.010	13.772	-0.087	-0.087	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.004	0.006	11.745	0.173	0.173	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.023	-0.022	7.871	-0.068	-0.068	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.003	-0.013	11.793	0.027	0.027	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.929	-0.925	14.301	0.513	0.513	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.061	-0.049	11.766	0.086	0.086	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.037	0.010	13.685	0.111	0.111	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.028	-0.013	12.470	0.016	0.016	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.049	-0.006	13.746	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	201	TYR	0	-0.017	-0.025	30.450	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	202	TYR	0	-0.005	0.004	34.541	0.003	0.003	0.000	0.000	0.000	0.000
190	A	203	THR	0	-0.032	-0.011	37.114	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	204	HIS	0	-0.010	-0.010	39.566	0.005	0.005	0.000	0.000	0.000	0.000
192	A	205	GLU	-1	-0.907	-0.938	42.890	0.034	0.034	0.000	0.000	0.000	0.000
193	A	206	VAL	0	-0.019	-0.016	45.394	0.001	0.001	0.000	0.000	0.000	0.000
194	A	207	LEU	0	-0.016	-0.002	48.478	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	208	ASP	-1	-0.891	-0.943	51.837	0.018	0.018	0.000	0.000	0.000	0.000
196	A	209	ASP	-1	-0.866	-0.954	53.587	0.021	0.021	0.000	0.000	0.000	0.000
197	A	210	SER	0	-0.050	-0.041	56.748	0.000	0.000	0.000	0.000	0.000	0.000
198	A	211	SER	0	-0.023	-0.016	55.034	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	212	ILE	0	0.021	0.018	55.629	0.000	0.000	0.000	0.000	0.000	0.000
200	A	213	GLN	0	0.000	0.004	58.294	0.001	0.001	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.938	0.995	60.715	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	215	MET	0	0.031	0.030	56.396	0.000	0.000	0.000	0.000	0.000	0.000
203	A	216	VAL	0	0.019	0.003	61.084	0.000	0.000	0.000	0.000	0.000	0.000
204	A	217	THR	0	-0.032	-0.038	63.448	0.000	0.000	0.000	0.000	0.000	0.000
205	A	218	GLU	-1	-0.913	-0.971	64.578	0.015	0.015	0.000	0.000	0.000	0.000
206	A	219	CYS	0	-0.108	-0.051	63.901	0.000	0.000	0.000	0.000	0.000	0.000
207	A	220	THR	0	0.026	0.017	66.728	0.001	0.001	0.000	0.000	0.000	0.000
208	A	221	GLY	0	-0.013	-0.008	68.452	0.000	0.000	0.000	0.000	0.000	0.000
209	A	222	LYS	1	0.876	0.957	68.870	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	223	LYS	1	0.994	0.992	69.770	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	224	GLY	0	0.047	0.030	66.537	0.000	0.000	0.000	0.000	0.000	0.000
212	A	225	VAL	0	0.010	0.006	63.719	0.000	0.000	0.000	0.000	0.000	0.000
213	A	226	PHE	0	0.027	0.014	59.748	0.000	0.000	0.000	0.000	0.000	0.000
214	A	227	VAL	0	0.008	0.003	58.231	0.000	0.000	0.000	0.000	0.000	0.000
215	A	228	VAL	0	0.016	0.008	54.429	0.001	0.001	0.000	0.000	0.000	0.000
216	A	229	GLY	0	0.017	0.013	54.312	0.000	0.000	0.000	0.000	0.000	0.000
217	A	230	PRO	0	-0.026	-0.024	49.869	0.001	0.001	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.022	-0.009	48.896	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	232	ASP	-1	-0.884	-0.939	42.713	0.081	0.081	0.000	0.000	0.000	0.000
220	A	233	LYS	1	0.869	0.920	44.762	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	234	LYS	1	0.928	0.959	42.043	-0.086	-0.086	0.000	0.000	0.000	0.000
222	A	235	GLU	-1	-0.974	-0.998	47.069	0.063	0.063	0.000	0.000	0.000	0.000
223	A	236	LEU	0	0.030	0.023	49.410	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	237	GLU	-1	-0.915	-0.969	51.929	0.055	0.055	0.000	0.000	0.000	0.000
225	A	238	GLN	0	-0.018	-0.018	54.969	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	239	PRO	0	0.024	0.018	53.575	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	240	MET	0	0.000	0.012	56.037	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	241	VAL	0	-0.004	0.005	57.787	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	242	ASP	-1	-0.900	-0.959	59.701	0.037	0.037	0.000	0.000	0.000	0.000
230	A	243	LEU	0	0.027	0.021	59.033	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	244	ALA	0	-0.002	-0.001	61.970	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	245	LYS	1	0.935	0.981	63.987	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	246	LYS	1	0.741	0.877	63.518	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.023	0.000	63.793	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	GLY	0	-0.041	-0.002	67.469	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	249	TRP	0	-0.053	-0.032	63.213	0.000	0.000	0.000	0.000	0.000	0.000
237	A	250	PRO	0	0.031	0.018	66.156	0.001	0.001	0.000	0.000	0.000	0.000
238	A	251	ILE	0	-0.001	-0.007	59.909	0.000	0.000	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.015	0.001	62.197	0.000	0.000	0.000	0.000	0.000	0.000
240	A	253	ALA	0	0.035	0.028	58.849	0.001	0.001	0.000	0.000	0.000	0.000
241	A	254	ASP	-1	-0.759	-0.871	55.307	0.047	0.047	0.000	0.000	0.000	0.000
242	A	255	PRO	0	-0.005	0.026	56.353	0.001	0.001	0.000	0.000	0.000	0.000
243	A	256	LEU	0	-0.025	-0.016	50.975	0.002	0.002	0.000	0.000	0.000	0.000
244	A	257	SER	0	-0.078	-0.063	51.831	0.002	0.002	0.000	0.000	0.000	0.000
245	A	258	GLY	0	0.031	0.027	53.193	0.001	0.001	0.000	0.000	0.000	0.000
246	A	259	LEU	0	0.044	0.007	54.235	0.000	0.000	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.834	0.903	57.577	-0.044	-0.044	0.000	0.000	0.000	0.000
248	A	261	SER	0	-0.005	-0.006	55.348	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	262	TYR	0	0.034	0.040	55.561	0.003	0.003	0.000	0.000	0.000	0.000
250	A	263	GLY	0	-0.070	-0.050	56.573	0.001	0.001	0.000	0.000	0.000	0.000
251	A	264	ALA	0	-0.010	0.003	58.735	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	265	LEU	0	-0.010	-0.003	61.878	0.000	0.000	0.000	0.000	0.000	0.000
253	A	266	ASP	-1	-0.815	-0.923	63.178	0.037	0.037	0.000	0.000	0.000	0.000
254	A	267	GLU	-1	-0.959	-0.977	65.659	0.033	0.033	0.000	0.000	0.000	0.000
255	A	268	VAL	0	-0.039	-0.027	63.914	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	269	VAL	0	-0.045	-0.011	61.403	0.000	0.000	0.000	0.000	0.000	0.000
257	A	270	ILE	0	-0.058	-0.021	64.222	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	271	ASP	-1	-0.819	-0.947	63.532	0.038	0.038	0.000	0.000	0.000	0.000
259	A	272	GLN	0	0.003	0.007	64.746	0.000	0.000	0.000	0.000	0.000	0.000
260	A	273	TYR	0	-0.027	-0.038	60.429	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	274	ASP	-1	-0.855	-0.920	64.024	0.034	0.034	0.000	0.000	0.000	0.000
262	A	275	ALA	0	0.004	0.006	65.987	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	276	PHE	0	0.003	-0.017	69.248	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	277	LEU	0	-0.008	0.001	66.680	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.898	0.951	68.954	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	279	GLU	-1	-0.946	-0.957	71.276	0.023	0.023	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.018	-0.011	74.411	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	GLU	-1	-0.947	-0.975	76.142	0.019	0.019	0.000	0.000	0.000	0.000
269	A	282	ILE	0	-0.020	-0.015	73.693	0.000	0.000	0.000	0.000	0.000	0.000
270	A	283	ILE	0	-0.033	-0.007	71.053	0.000	0.000	0.000	0.000	0.000	0.000
271	A	284	ASP	-1	-0.921	-0.956	73.166	0.018	0.018	0.000	0.000	0.000	0.000
272	A	285	LYS	1	0.909	0.960	75.892	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	286	LEU	0	-0.029	-0.007	71.250	0.000	0.000	0.000	0.000	0.000	0.000
274	A	287	THR	0	-0.014	-0.013	71.325	0.001	0.001	0.000	0.000	0.000	0.000
275	A	288	PRO	0	-0.042	-0.005	67.735	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	289	GLU	-1	-0.901	-0.954	69.805	0.018	0.018	0.000	0.000	0.000	0.000
277	A	290	VAL	0	-0.041	-0.022	64.582	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	291	VAL	0	0.013	0.009	61.118	0.001	0.001	0.000	0.000	0.000	0.000
279	A	292	ILE	0	0.000	0.011	57.599	0.000	0.000	0.000	0.000	0.000	0.000
280	A	293	ARG	1	0.871	0.929	53.230	-0.036	-0.036	0.000	0.000	0.000	0.000
281	A	294	PHE	0	0.044	0.012	52.662	0.000	0.000	0.000	0.000	0.000	0.000
282	A	295	GLY	0	0.048	0.031	50.172	0.001	0.001	0.000	0.000	0.000	0.000
283	A	296	SER	0	-0.045	-0.024	49.195	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	297	MET	0	-0.023	-0.023	51.344	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	298	PRO	0	0.032	0.011	54.180	0.002	0.002	0.000	0.000	0.000	0.000
286	A	299	VAL	0	-0.059	-0.019	54.805	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	300	SER	0	-0.009	0.014	57.227	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	301	LYS	1	0.941	0.944	60.392	-0.034	-0.034	0.000	0.000	0.000	0.000
289	A	302	PRO	0	-0.001	0.001	62.291	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	303	LEU	0	0.064	0.053	60.914	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	304	LYS	1	0.878	0.947	59.738	-0.030	-0.030	0.000	0.000	0.000	0.000
292	A	305	ASN	0	-0.031	-0.038	61.940	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	306	TRP	0	0.003	0.019	65.173	0.000	0.000	0.000	0.000	0.000	0.000
294	A	307	LEU	0	-0.009	-0.024	60.872	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-0.957	-0.987	63.172	0.025	0.025	0.000	0.000	0.000	0.000
296	A	309	GLN	0	-0.026	-0.004	64.433	0.000	0.000	0.000	0.000	0.000	0.000
297	A	310	LEU	0	-0.038	0.002	65.385	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	311	SER	0	-0.003	-0.016	67.033	0.000	0.000	0.000	0.000	0.000	0.000
299	A	312	ASP	-1	-0.981	-0.997	68.684	0.015	0.015	0.000	0.000	0.000	0.000
300	A	313	ILE	0	0.002	0.028	64.956	0.000	0.000	0.000	0.000	0.000	0.000
301	A	314	ARG	1	0.835	0.927	63.117	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	315	PHE	0	0.052	0.017	58.779	0.001	0.001	0.000	0.000	0.000	0.000
303	A	316	TYR	0	0.063	0.020	58.010	0.000	0.000	0.000	0.000	0.000	0.000
304	A	317	VAL	0	-0.021	-0.014	53.195	0.001	0.001	0.000	0.000	0.000	0.000
305	A	318	VAL	0	-0.019	0.004	50.852	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	319	ASP	-1	-0.816	-0.927	47.684	0.044	0.044	0.000	0.000	0.000	0.000
307	A	320	PRO	0	-0.004	0.014	45.060	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	321	GLY	0	-0.008	-0.008	43.102	0.000	0.000	0.000	0.000	0.000	0.000
309	A	322	ALA	0	-0.018	-0.006	43.351	0.000	0.000	0.000	0.000	0.000	0.000
310	A	323	ALA	0	-0.012	-0.015	44.673	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	324	TRP	0	-0.026	-0.014	45.834	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	325	LYS	1	0.865	0.931	45.794	-0.055	-0.055	0.000	0.000	0.000	0.000
313	A	326	ASP	-1	-0.750	-0.911	50.678	0.028	0.028	0.000	0.000	0.000	0.000
314	A	327	PRO	0	-0.043	-0.024	53.640	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	328	ILE	0	-0.045	-0.015	55.644	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.843	0.928	56.079	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	330	ALA	0	0.067	0.039	58.311	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	331	VAL	0	-0.079	-0.014	55.479	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	332	THR	0	-0.062	-0.024	58.521	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	333	ASP	-1	-0.914	-0.977	58.006	0.019	0.019	0.000	0.000	0.000	0.000
321	A	334	MET	0	-0.004	0.005	51.680	0.002	0.002	0.000	0.000	0.000	0.000
322	A	335	ILE	0	-0.013	-0.009	52.426	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	336	HIS	0	-0.039	-0.031	47.523	0.000	0.000	0.000	0.000	0.000	0.000
324	A	337	CYS	0	-0.007	-0.015	47.913	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	338	ASP	-1	-0.829	-0.915	45.974	0.053	0.053	0.000	0.000	0.000	0.000
326	A	339	GLU	-1	-0.852	-0.942	47.720	0.049	0.049	0.000	0.000	0.000	0.000
327	A	340	ARG	1	0.875	0.934	48.772	-0.050	-0.050	0.000	0.000	0.000	0.000
328	A	341	PHE	0	0.055	0.027	49.197	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	342	LEU	0	0.028	-0.004	51.082	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	343	LEU	0	0.001	-0.006	53.567	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	344	ASP	-1	-0.865	-0.926	52.698	0.040	0.040	0.000	0.000	0.000	0.000
332	A	345	ILE	0	-0.043	-0.019	54.380	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	346	MET	0	-0.016	-0.008	56.976	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	347	GLN	0	0.052	0.012	58.598	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	348	GLN	0	-0.082	-0.012	59.022	0.000	0.000	0.000	0.000	0.000	0.000
336	A	349	ASN	0	-0.008	-0.019	59.212	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	350	MET	0	-0.042	0.013	62.631	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	351	PRO	0	0.011	0.000	64.848	0.001	0.001	0.000	0.000	0.000	0.000
339	A	352	ASP	-1	-0.864	-0.934	68.059	0.024	0.024	0.000	0.000	0.000	0.000
340	A	353	ASP	-1	-1.007	-1.008	69.967	0.020	0.020	0.000	0.000	0.000	0.000
341	A	354	ALA	0	-0.018	-0.010	70.117	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	355	LYS	1	0.889	0.961	70.299	-0.025	-0.025	0.000	0.000	0.000	0.000
343	A	356	ASP	-1	-0.866	-0.927	72.982	0.019	0.019	0.000	0.000	0.000	0.000
344	A	357	ALA	0	-0.018	-0.026	74.210	0.001	0.001	0.000	0.000	0.000	0.000
345	A	358	ALA	0	-0.023	-0.026	75.890	0.001	0.001	0.000	0.000	0.000	0.000
346	A	359	TRP	0	-0.013	0.009	69.191	0.000	0.000	0.000	0.000	0.000	0.000
347	A	360	LEU	0	0.058	0.035	69.054	0.000	0.000	0.000	0.000	0.000	0.000
348	A	361	ASN	0	-0.027	-0.014	72.281	0.001	0.001	0.000	0.000	0.000	0.000
349	A	362	GLY	0	0.015	0.022	75.391	0.000	0.000	0.000	0.000	0.000	0.000
350	A	363	TRP	0	0.045	0.022	68.316	0.001	0.001	0.000	0.000	0.000	0.000
351	A	364	THR	0	-0.013	-0.022	70.527	0.001	0.001	0.000	0.000	0.000	0.000
352	A	365	SER	0	-0.074	-0.040	72.444	0.000	0.000	0.000	0.000	0.000	0.000
353	A	366	TYR	0	0.047	0.016	73.211	0.000	0.000	0.000	0.000	0.000	0.000
354	A	367	ASN	0	0.036	0.023	68.083	0.001	0.001	0.000	0.000	0.000	0.000
355	A	368	LYS	1	0.927	0.952	71.637	-0.027	-0.027	0.000	0.000	0.000	0.000
356	A	369	VAL	0	0.041	0.026	74.039	0.000	0.000	0.000	0.000	0.000	0.000
357	A	370	ALA	0	0.024	0.003	71.811	0.000	0.000	0.000	0.000	0.000	0.000
358	A	371	ARG	1	0.950	0.974	69.202	-0.034	-0.034	0.000	0.000	0.000	0.000
359	A	372	GLU	-1	-0.985	-0.978	72.169	0.028	0.028	0.000	0.000	0.000	0.000
360	A	373	ILE	0	-0.041	-0.022	74.445	0.000	0.000	0.000	0.000	0.000	0.000
361	A	374	VAL	0	0.035	0.032	68.784	0.000	0.000	0.000	0.000	0.000	0.000
362	A	375	LEU	0	-0.073	-0.063	70.361	0.001	0.001	0.000	0.000	0.000	0.000
363	A	376	ALA	0	-0.037	0.008	73.182	0.000	0.000	0.000	0.000	0.000	0.000
364	A	377	GLU	-1	-0.887	-0.945	73.384	0.030	0.030	0.000	0.000	0.000	0.000
365	A	378	MET	0	-0.099	-0.030	68.561	0.000	0.000	0.000	0.000	0.000	0.000
366	A	379	ALA	0	-0.021	-0.019	71.972	0.001	0.001	0.000	0.000	0.000	0.000
367	A	380	ASN	0	-0.028	0.007	73.416	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	381	THR	0	0.048	0.009	73.034	0.001	0.001	0.000	0.000	0.000	0.000
369	A	382	THR	0	-0.009	-0.020	74.522	0.001	0.001	0.000	0.000	0.000	0.000
370	A	383	ILE	0	0.023	0.002	71.656	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	384	LEU	0	-0.015	0.012	69.256	0.001	0.001	0.000	0.000	0.000	0.000
372	A	385	GLU	-1	-0.937	-0.985	67.036	0.043	0.043	0.000	0.000	0.000	0.000
373	A	386	GLU	-1	-0.921	-0.965	62.770	0.045	0.045	0.000	0.000	0.000	0.000
374	A	387	GLY	0	0.057	0.023	63.599	0.001	0.001	0.000	0.000	0.000	0.000
375	A	388	LYS	1	0.844	0.920	65.593	-0.039	-0.039	0.000	0.000	0.000	0.000
376	A	389	ILE	0	0.053	0.033	60.716	0.001	0.001	0.000	0.000	0.000	0.000
377	A	390	VAL	0	-0.009	0.006	60.284	0.002	0.002	0.000	0.000	0.000	0.000
378	A	391	ALA	0	-0.017	-0.013	62.099	0.001	0.001	0.000	0.000	0.000	0.000
379	A	392	GLU	-1	-0.811	-0.900	64.473	0.043	0.043	0.000	0.000	0.000	0.000
380	A	393	LEU	0	0.027	0.023	56.716	0.001	0.001	0.000	0.000	0.000	0.000
381	A	394	ARG	1	0.864	0.945	60.309	-0.041	-0.041	0.000	0.000	0.000	0.000
382	A	395	ARG	1	0.810	0.896	61.723	-0.043	-0.043	0.000	0.000	0.000	0.000
383	A	396	LEU	0	0.026	0.012	61.372	0.001	0.001	0.000	0.000	0.000	0.000
384	A	397	LEU	0	-0.042	0.007	55.335	0.002	0.002	0.000	0.000	0.000	0.000
385	A	398	PRO	0	0.043	0.022	55.142	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	399	ASP	-1	-0.849	-0.923	57.210	0.054	0.054	0.000	0.000	0.000	0.000
387	A	400	LYS	1	0.857	0.918	49.789	-0.071	-0.071	0.000	0.000	0.000	0.000
388	A	401	ALA	0	0.034	0.028	51.661	0.002	0.002	0.000	0.000	0.000	0.000
389	A	402	GLY	0	-0.009	-0.003	49.115	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	403	LEU	0	0.025	0.002	50.179	0.000	0.000	0.000	0.000	0.000	0.000
391	A	404	PHE	0	-0.014	-0.015	44.656	0.000	0.000	0.000	0.000	0.000	0.000
392	A	405	ILE	0	0.011	0.010	49.660	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	406	GLY	0	0.017	0.006	50.726	0.002	0.002	0.000	0.000	0.000	0.000
394	A	407	ASN	0	-0.048	-0.050	48.366	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	408	SER	0	-0.022	-0.001	52.529	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	409	MET	0	0.046	-0.004	55.559	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	410	PRO	0	0.059	0.036	55.534	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	411	ILE	0	-0.021	-0.001	53.240	0.000	0.000	0.000	0.000	0.000	0.000
399	A	412	ARG	1	0.925	0.949	56.792	-0.043	-0.043	0.000	0.000	0.000	0.000
400	A	413	ASP	-1	-0.790	-0.886	60.286	0.041	0.041	0.000	0.000	0.000	0.000
401	A	414	VAL	0	-0.050	-0.033	56.625	0.000	0.000	0.000	0.000	0.000	0.000
402	A	415	ASP	-1	-0.870	-0.965	59.995	0.040	0.040	0.000	0.000	0.000	0.000
403	A	416	THR	0	-0.011	0.003	61.277	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	417	TYR	0	-0.014	-0.008	63.895	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	418	PHE	0	-0.039	-0.011	58.656	0.001	0.001	0.000	0.000	0.000	0.000
406	A	419	SER	0	-0.030	-0.009	62.093	0.000	0.000	0.000	0.000	0.000	0.000
407	A	420	GLN	0	0.005	-0.020	61.450	0.000	0.000	0.000	0.000	0.000	0.000
408	A	421	ILE	0	-0.076	-0.029	60.233	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	422	ASP	-1	-0.922	-0.959	61.355	0.045	0.045	0.000	0.000	0.000	0.000
410	A	423	LYS	1	0.814	0.905	58.210	-0.051	-0.051	0.000	0.000	0.000	0.000
411	A	424	LYS	1	0.845	0.921	53.542	-0.058	-0.058	0.000	0.000	0.000	0.000
412	A	425	ILE	0	0.018	0.006	53.468	0.002	0.002	0.000	0.000	0.000	0.000
413	A	426	LYS	1	0.932	0.972	46.261	-0.074	-0.074	0.000	0.000	0.000	0.000
414	A	427	MET	0	0.006	0.021	50.580	0.002	0.002	0.000	0.000	0.000	0.000
415	A	428	LEU	0	-0.057	-0.027	45.131	0.001	0.001	0.000	0.000	0.000	0.000
416	A	429	ALA	0	0.086	0.039	48.184	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	430	ASN	0	-0.049	-0.031	43.684	0.002	0.002	0.000	0.000	0.000	0.000
418	A	431	ARG	1	0.961	0.974	46.588	-0.055	-0.055	0.000	0.000	0.000	0.000
419	A	432	GLY	0	-0.004	0.018	45.071	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	433	ALA	0	-0.022	-0.025	44.329	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	434	ASN	0	-0.087	-0.039	46.334	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	435	GLY	0	0.064	0.043	46.811	0.002	0.002	0.000	0.000	0.000	0.000
423	A	436	ILE	0	-0.062	-0.042	48.551	0.001	0.001	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.861	-0.943	43.611	0.076	0.076	0.000	0.000	0.000	0.000
425	A	438	GLY	0	0.073	0.029	42.829	0.000	0.000	0.000	0.000	0.000	0.000
426	A	439	VAL	0	-0.003	-0.017	43.176	0.004	0.004	0.000	0.000	0.000	0.000
427	A	440	VAL	0	0.032	0.028	44.362	0.000	0.000	0.000	0.000	0.000	0.000
428	A	441	SER	0	0.016	-0.024	39.591	0.004	0.004	0.000	0.000	0.000	0.000
429	A	442	SER	0	-0.044	-0.016	40.809	0.005	0.005	0.000	0.000	0.000	0.000
430	A	443	ALA	0	0.002	0.002	42.312	0.002	0.002	0.000	0.000	0.000	0.000
431	A	444	LEU	0	0.015	-0.004	41.089	0.001	0.001	0.000	0.000	0.000	0.000
432	A	445	GLY	0	0.019	0.034	38.863	0.006	0.006	0.000	0.000	0.000	0.000
433	A	446	ALA	0	-0.024	-0.026	39.642	0.003	0.003	0.000	0.000	0.000	0.000
434	A	447	SER	0	-0.090	-0.046	42.104	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	448	VAL	0	0.007	0.012	36.874	0.000	0.000	0.000	0.000	0.000	0.000
436	A	449	VAL	0	-0.094	-0.038	39.372	0.002	0.002	0.000	0.000	0.000	0.000
437	A	450	PHE	0	-0.037	-0.028	41.732	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	451	GLN	0	-0.004	0.001	44.778	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	452	PRO	0	0.008	0.009	47.638	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	453	MET	0	-0.044	-0.016	45.744	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	454	PHE	0	0.051	0.030	48.910	0.000	0.000	0.000	0.000	0.000	0.000
442	A	455	LEU	0	-0.017	-0.016	48.064	0.001	0.001	0.000	0.000	0.000	0.000
443	A	456	LEU	0	0.024	0.045	51.356	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	457	ILE	0	-0.052	-0.040	49.748	0.001	0.001	0.000	0.000	0.000	0.000
445	A	458	GLY	0	0.063	0.039	53.726	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	459	ASP	-1	-0.778	-0.913	53.769	0.056	0.056	0.000	0.000	0.000	0.000
447	A	460	LEU	0	0.006	-0.002	53.460	0.003	0.003	0.000	0.000	0.000	0.000
448	A	461	SER	0	-0.054	-0.039	50.001	0.001	0.001	0.000	0.000	0.000	0.000
449	A	462	PHE	0	-0.005	0.004	48.947	0.004	0.004	0.000	0.000	0.000	0.000
450	A	463	TYR	0	0.006	-0.003	49.012	0.003	0.003	0.000	0.000	0.000	0.000
451	A	464	HIS	0	-0.040	-0.017	45.207	0.006	0.006	0.000	0.000	0.000	0.000
452	A	465	ASP	-1	-0.828	-0.903	42.488	0.103	0.103	0.000	0.000	0.000	0.000
453	A	466	MET	0	0.015	0.031	45.057	0.003	0.003	0.000	0.000	0.000	0.000
454	A	467	ASN	0	-0.066	-0.052	40.842	0.000	0.000	0.000	0.000	0.000	0.000
455	A	468	GLY	0	0.103	0.064	40.592	0.006	0.006	0.000	0.000	0.000	0.000
456	A	469	LEU	0	-0.029	-0.024	41.469	0.004	0.004	0.000	0.000	0.000	0.000
457	A	470	LEU	0	-0.019	-0.007	37.638	0.002	0.002	0.000	0.000	0.000	0.000
458	A	471	MET	0	-0.033	-0.002	34.611	0.007	0.007	0.000	0.000	0.000	0.000
459	A	472	ALA	0	0.046	0.017	39.267	0.004	0.004	0.000	0.000	0.000	0.000
460	A	473	LYS	1	0.991	1.016	42.098	-0.112	-0.112	0.000	0.000	0.000	0.000
461	A	474	LYS	1	0.838	0.914	34.158	-0.170	-0.170	0.000	0.000	0.000	0.000
462	A	475	TYR	0	-0.042	-0.018	31.827	0.010	0.010	0.000	0.000	0.000	0.000
463	A	476	LYS	1	0.899	0.962	38.543	-0.134	-0.134	0.000	0.000	0.000	0.000
464	A	477	MET	0	-0.033	0.007	37.774	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	478	ASN	0	-0.004	0.001	43.143	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	479	LEU	0	-0.007	-0.018	45.960	0.001	0.001	0.000	0.000	0.000	0.000
467	A	480	THR	0	0.052	0.041	48.179	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	481	ILE	0	-0.047	-0.029	48.377	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	482	VAL	0	0.032	0.015	52.490	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	483	ILE	0	-0.011	-0.020	53.414	0.000	0.000	0.000	0.000	0.000	0.000
471	A	484	VAL	0	0.009	-0.001	56.468	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	485	ASN	0	-0.068	-0.046	58.950	0.000	0.000	0.000	0.000	0.000	0.000
473	A	486	ASN	0	-0.027	-0.008	59.948	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	487	ASP	-1	-0.955	-0.966	61.000	0.044	0.044	0.000	0.000	0.000	0.000
475	A	513	GLU	-1	-0.928	-0.966	59.867	0.046	0.046	0.000	0.000	0.000	0.000
476	A	514	LEU	0	-0.084	-0.044	54.154	0.001	0.001	0.000	0.000	0.000	0.000
477	A	515	ASP	-1	-0.907	-0.953	57.924	0.054	0.054	0.000	0.000	0.000	0.000
478	A	516	PHE	0	0.031	-0.010	53.344	0.003	0.003	0.000	0.000	0.000	0.000
479	A	517	ARG	1	0.967	1.007	54.565	-0.053	-0.053	0.000	0.000	0.000	0.000
480	A	518	PHE	0	-0.046	-0.031	54.186	0.002	0.002	0.000	0.000	0.000	0.000
481	A	519	ALA	0	0.002	0.004	50.636	0.003	0.003	0.000	0.000	0.000	0.000
482	A	520	ALA	0	0.011	0.002	49.935	0.004	0.004	0.000	0.000	0.000	0.000
483	A	521	ALA	0	0.015	0.013	50.709	0.003	0.003	0.000	0.000	0.000	0.000
484	A	522	PHE	0	-0.078	-0.021	44.574	0.004	0.004	0.000	0.000	0.000	0.000
485	A	523	TYR	0	-0.067	-0.049	43.207	0.008	0.008	0.000	0.000	0.000	0.000
486	A	524	ASP	-1	-0.973	-0.992	46.582	0.101	0.101	0.000	0.000	0.000	0.000
487	A	525	ALA	0	-0.052	-0.012	48.607	0.000	0.000	0.000	0.000	0.000	0.000
488	A	526	ASP	-1	-0.891	-0.933	50.601	0.075	0.075	0.000	0.000	0.000	0.000
489	A	527	TYR	0	-0.107	-0.106	54.065	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	528	HIS	0	-0.030	-0.024	56.134	-0.004	-0.004	0.000	0.000	0.000	0.000
491	A	529	GLU	-1	-0.961	-0.993	59.432	0.050	0.050	0.000	0.000	0.000	0.000
492	A	530	ALA	0	0.015	0.020	62.132	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	531	LYS	1	0.888	0.935	64.130	-0.045	-0.045	0.000	0.000	0.000	0.000
494	A	532	SER	0	-0.018	-0.006	67.486	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	533	VAL	0	0.060	0.008	67.237	0.001	0.001	0.000	0.000	0.000	0.000
496	A	534	ASP	-1	-0.893	-0.949	67.265	0.042	0.042	0.000	0.000	0.000	0.000
497	A	535	GLU	-1	-0.856	-0.927	65.745	0.046	0.046	0.000	0.000	0.000	0.000
498	A	536	LEU	0	-0.027	-0.012	60.804	0.002	0.002	0.000	0.000	0.000	0.000
499	A	537	GLU	-1	-0.910	-0.973	62.452	0.047	0.047	0.000	0.000	0.000	0.000
500	A	538	GLU	-1	-0.944	-0.962	63.303	0.049	0.049	0.000	0.000	0.000	0.000
501	A	539	ALA	0	-0.022	-0.007	59.762	0.002	0.002	0.000	0.000	0.000	0.000
502	A	540	ILE	0	-0.032	-0.021	58.062	0.003	0.003	0.000	0.000	0.000	0.000
503	A	541	ASP	-1	-0.905	-0.952	58.193	0.056	0.056	0.000	0.000	0.000	0.000
504	A	542	LYS	1	0.883	0.947	57.696	-0.061	-0.061	0.000	0.000	0.000	0.000
505	A	543	ALA	0	-0.001	0.000	54.556	0.002	0.002	0.000	0.000	0.000	0.000
506	A	544	SER	0	-0.079	-0.030	53.741	0.003	0.003	0.000	0.000	0.000	0.000
507	A	545	TYR	0	-0.069	-0.024	54.545	0.001	0.001	0.000	0.000	0.000	0.000
508	A	546	HIS	0	-0.080	-0.032	50.705	0.004	0.004	0.000	0.000	0.000	0.000
509	A	547	LYS	1	0.915	0.957	46.358	-0.096	-0.096	0.000	0.000	0.000	0.000
510	A	548	GLY	0	0.038	0.008	47.092	0.004	0.004	0.000	0.000	0.000	0.000
511	A	549	LEU	0	-0.024	-0.001	46.131	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	550	ASP	-1	-0.783	-0.888	48.788	0.073	0.073	0.000	0.000	0.000	0.000
513	A	551	ILE	0	-0.043	-0.025	52.034	0.001	0.001	0.000	0.000	0.000	0.000
514	A	552	ILE	0	0.016	0.004	53.926	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	553	GLU	-1	-0.815	-0.880	57.459	0.056	0.056	0.000	0.000	0.000	0.000
516	A	554	VAL	0	0.021	0.002	59.051	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	555	LYS	1	0.927	0.982	61.747	-0.051	-0.051	0.000	0.000	0.000	0.000

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