FMO DATABASE

FMODB ID: 7GRMK

Calculation Name: 4R8A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R8A

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I2N0

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	538
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10605749.578227
FMO2-HF: Nuclear repulsion	10388378.724985
FMO2-HF: Total energy	-217370.853242
FMO2-MP2: Total energy	-218005.931951

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:16:LEU)

Summations of interaction energy for fragment #1(A:16:LEU)

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.
-1.602	2.247	0.057	-1.422	-2.486	0

Interaction energy analysis for fragmet #1(A:16:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.010

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	18	GLU	-1	-0.866	-0.935	3.101	-2.452	-0.072	-0.001	-1.073	-1.307	0.001
4	A	19	PRO	0	-0.008	-0.013	3.946	-1.295	-1.005	0.000	-0.089	-0.201	0.000
5	A	20	PHE	0	0.009	-0.002	6.285	0.076	0.076	0.000	0.000	0.000	0.000
6	A	21	TYR	0	0.030	0.014	3.284	-0.091	0.370	0.009	-0.086	-0.384	0.000
7	A	22	TYR	0	-0.047	-0.037	5.419	0.449	0.449	0.000	0.000	0.000	0.000
8	A	23	LEU	0	-0.012	0.004	8.167	0.147	0.147	0.000	0.000	0.000	0.000
9	A	24	HIS	0	0.050	0.021	7.283	0.120	0.120	0.000	0.000	0.000	0.000
10	A	25	ASN	0	0.034	0.016	6.771	0.205	0.205	0.000	0.000	0.000	0.000
11	A	26	PHE	0	-0.026	-0.006	10.474	0.039	0.039	0.000	0.000	0.000	0.000
12	A	27	ARG	1	0.824	0.889	13.091	0.163	0.163	0.000	0.000	0.000	0.000
13	A	28	ALA	0	0.014	0.013	12.809	0.019	0.019	0.000	0.000	0.000	0.000
14	A	29	VAL	0	-0.036	-0.013	14.636	0.011	0.011	0.000	0.000	0.000	0.000
15	A	30	LEU	0	0.001	-0.001	16.795	0.005	0.005	0.000	0.000	0.000	0.000
16	A	31	ALA	0	0.013	0.012	18.100	0.002	0.002	0.000	0.000	0.000	0.000
17	A	32	TRP	0	0.016	0.007	18.540	0.010	0.010	0.000	0.000	0.000	0.000
18	A	33	ILE	0	-0.071	-0.042	20.361	0.000	0.000	0.000	0.000	0.000	0.000
19	A	34	GLY	0	-0.014	-0.009	22.503	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.990	-0.989	21.438	0.091	0.091	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.904	0.952	21.870	-0.102	-0.102	0.000	0.000	0.000	0.000
22	A	37	TYR	0	-0.037	-0.008	23.684	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	38	ALA	0	0.047	0.031	27.528	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	39	ASP	-1	-0.917	-0.964	29.108	0.016	0.016	0.000	0.000	0.000	0.000
25	A	40	LEU	0	-0.127	-0.055	29.363	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	41	LEU	0	-0.005	0.006	26.434	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	42	ASP	-1	-0.791	-0.907	30.129	-0.022	-0.022	0.000	0.000	0.000	0.000
28	A	43	ASP	-1	-0.912	-0.961	31.266	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	44	GLN	0	-0.072	-0.060	30.995	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	45	GLU	-1	-0.816	-0.911	27.689	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	46	ARG	1	0.881	0.935	26.908	0.006	0.006	0.000	0.000	0.000	0.000
32	A	47	ALA	0	-0.014	0.003	27.754	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	48	PHE	0	0.009	0.009	21.411	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	49	ILE	0	0.009	-0.004	21.810	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	50	ALA	0	-0.019	0.000	23.046	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	51	ALA	0	0.014	0.001	24.994	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	52	PHE	0	-0.014	-0.024	16.167	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	53	ALA	0	-0.021	-0.019	20.220	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	54	GLU	-1	-0.941	-0.959	21.305	-0.055	-0.055	0.000	0.000	0.000	0.000
40	A	55	LEU	0	-0.099	-0.024	20.701	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	56	PRO	0	0.026	0.004	20.592	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	57	GLU	-1	-0.812	-0.912	13.281	-0.234	-0.234	0.000	0.000	0.000	0.000
43	A	58	ALA	0	0.024	-0.003	15.594	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	59	SER	0	-0.024	-0.023	16.778	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	60	GLN	0	0.045	0.046	15.926	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	61	ALA	0	0.006	0.011	12.956	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	62	LEU	0	0.014	0.003	14.162	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	63	LEU	0	0.053	0.019	16.697	0.005	0.005	0.000	0.000	0.000	0.000
49	A	64	VAL	0	0.011	0.006	12.322	0.005	0.005	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.861	0.948	8.625	0.744	0.744	0.000	0.000	0.000	0.000
51	A	66	MET	0	-0.060	-0.030	14.799	0.009	0.009	0.000	0.000	0.000	0.000
52	A	67	VAL	0	-0.007	0.003	17.060	0.018	0.018	0.000	0.000	0.000	0.000
53	A	68	MET	0	-0.048	-0.016	10.584	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	69	ARG	1	0.806	0.897	15.435	0.294	0.294	0.000	0.000	0.000	0.000
55	A	70	LYS	1	0.964	0.980	17.383	0.128	0.128	0.000	0.000	0.000	0.000
56	A	71	GLY	0	-0.017	-0.005	20.631	0.014	0.014	0.000	0.000	0.000	0.000
57	A	72	THR	0	0.120	0.066	22.433	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	73	LEU	0	-0.016	0.001	24.591	0.000	0.000	0.000	0.000	0.000	0.000
59	A	74	PHE	0	-0.012	-0.010	19.557	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	75	ARG	1	0.805	0.923	24.042	0.133	0.133	0.000	0.000	0.000	0.000
61	A	76	GLU	-1	-0.707	-0.829	22.949	-0.170	-0.170	0.000	0.000	0.000	0.000
62	A	77	GLY	0	0.037	0.026	22.070	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	78	LYS	1	0.802	0.905	20.172	0.165	0.165	0.000	0.000	0.000	0.000
64	A	79	LEU	0	0.027	0.019	17.997	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	80	ALA	0	0.036	0.053	17.439	0.001	0.001	0.000	0.000	0.000	0.000
66	A	81	TYR	0	0.019	0.015	11.715	0.001	0.001	0.000	0.000	0.000	0.000
67	A	82	ALA	0	0.026	0.006	11.958	0.033	0.033	0.000	0.000	0.000	0.000
68	A	83	GLU	-1	-0.844	-0.934	8.896	-0.722	-0.722	0.000	0.000	0.000	0.000
69	A	84	ILE	0	-0.028	-0.008	12.177	0.044	0.044	0.000	0.000	0.000	0.000
70	A	85	GLY	0	-0.030	0.004	15.222	0.049	0.049	0.000	0.000	0.000	0.000
71	A	86	ASP	-1	-0.898	-0.964	17.712	-0.181	-0.181	0.000	0.000	0.000	0.000
72	A	87	THR	0	0.039	-0.023	19.167	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	88	ARG	1	0.871	0.934	21.069	0.144	0.144	0.000	0.000	0.000	0.000
74	A	89	ALA	0	-0.002	0.001	23.464	0.014	0.014	0.000	0.000	0.000	0.000
75	A	90	ALA	0	0.036	0.019	19.689	0.012	0.012	0.000	0.000	0.000	0.000
76	A	91	VAL	0	0.029	0.006	21.786	0.004	0.004	0.000	0.000	0.000	0.000
77	A	92	GLN	0	-0.030	-0.016	23.461	0.020	0.020	0.000	0.000	0.000	0.000
78	A	93	PRO	0	-0.017	-0.005	23.671	0.011	0.011	0.000	0.000	0.000	0.000
79	A	94	LEU	0	-0.013	-0.005	20.525	0.008	0.008	0.000	0.000	0.000	0.000
80	A	95	LEU	0	-0.054	-0.024	25.122	0.008	0.008	0.000	0.000	0.000	0.000
81	A	96	ALA	0	-0.052	-0.016	28.382	0.008	0.008	0.000	0.000	0.000	0.000
82	A	97	LEU	0	-0.012	-0.008	25.350	0.007	0.007	0.000	0.000	0.000	0.000
83	A	98	GLY	0	0.000	0.021	29.096	0.006	0.006	0.000	0.000	0.000	0.000
84	A	99	TRP	0	-0.034	-0.022	22.280	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	100	VAL	0	-0.019	-0.010	23.287	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	101	ASP	-1	-0.883	-0.958	26.443	-0.077	-0.077	0.000	0.000	0.000	0.000
87	A	102	ALA	0	0.011	0.004	29.606	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	103	GLN	0	-0.092	-0.044	30.580	0.007	0.007	0.000	0.000	0.000	0.000
89	A	104	PRO	0	0.112	0.083	30.439	0.005	0.005	0.000	0.000	0.000	0.000
90	A	105	THR	0	-0.093	-0.079	33.440	0.002	0.002	0.000	0.000	0.000	0.000
91	A	106	LEU	0	-0.038	-0.019	31.782	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	107	GLU	-1	-0.769	-0.901	35.461	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	108	LEU	0	0.019	0.014	36.054	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	109	ALA	0	0.020	-0.011	35.847	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	110	GLN	0	0.021	0.016	31.528	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	111	LEU	0	0.017	0.024	31.380	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	112	PHE	0	0.017	-0.011	32.520	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	113	GLY	0	-0.049	-0.012	29.665	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	114	LEU	0	-0.017	0.004	26.881	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.020	0.001	28.310	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.949	0.963	27.405	0.118	0.118	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.963	0.971	30.730	0.067	0.067	0.000	0.000	0.000	0.000
103	A	118	ASP	-1	-0.901	-0.954	33.577	-0.071	-0.071	0.000	0.000	0.000	0.000
104	A	119	GLU	-1	-0.834	-0.925	31.133	-0.102	-0.102	0.000	0.000	0.000	0.000
105	A	120	LEU	0	-0.004	0.003	33.527	0.003	0.003	0.000	0.000	0.000	0.000
106	A	121	SER	0	-0.046	-0.026	36.854	0.005	0.005	0.000	0.000	0.000	0.000
107	A	122	GLN	0	-0.031	-0.018	38.322	0.003	0.003	0.000	0.000	0.000	0.000
108	A	123	LEU	0	-0.012	0.011	37.851	0.002	0.002	0.000	0.000	0.000	0.000
109	A	124	PHE	0	-0.002	-0.001	38.417	0.002	0.002	0.000	0.000	0.000	0.000
110	A	125	ARG	1	0.950	0.983	42.878	0.053	0.053	0.000	0.000	0.000	0.000
111	A	126	ASP	-1	-0.948	-0.970	44.649	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	127	HIS	0	0.001	-0.006	45.884	0.001	0.001	0.000	0.000	0.000	0.000
113	A	128	LEU	0	-0.058	-0.009	41.745	0.000	0.000	0.000	0.000	0.000	0.000
114	A	129	GLY	0	0.000	0.002	46.313	0.001	0.001	0.000	0.000	0.000	0.000
115	A	130	ARG	1	0.963	0.959	46.299	0.033	0.033	0.000	0.000	0.000	0.000
116	A	131	ALA	0	-0.030	-0.001	45.842	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	132	ASN	0	0.020	0.009	38.605	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	133	LEU	0	0.027	0.023	41.207	0.002	0.002	0.000	0.000	0.000	0.000
119	A	134	ARG	1	0.974	0.967	35.262	0.045	0.045	0.000	0.000	0.000	0.000
120	A	135	LYS	1	0.912	0.955	30.066	0.091	0.091	0.000	0.000	0.000	0.000
121	A	136	ASP	-1	-0.814	-0.916	35.231	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	137	ALA	0	0.001	0.004	36.894	0.002	0.002	0.000	0.000	0.000	0.000
123	A	138	LEU	0	-0.023	-0.017	37.796	0.002	0.002	0.000	0.000	0.000	0.000
124	A	139	LEU	0	0.011	0.023	35.712	0.001	0.001	0.000	0.000	0.000	0.000
125	A	140	GLU	-1	-0.942	-0.968	39.318	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	141	ARG	1	0.876	0.926	42.220	0.041	0.041	0.000	0.000	0.000	0.000
127	A	142	LEU	0	0.021	-0.004	40.794	0.002	0.002	0.000	0.000	0.000	0.000
128	A	143	GLN	0	0.015	0.013	38.995	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	144	PRO	0	-0.014	0.001	43.024	0.000	0.000	0.000	0.000	0.000	0.000
130	A	145	LEU	0	-0.053	-0.029	46.291	0.001	0.001	0.000	0.000	0.000	0.000
131	A	146	PHE	0	-0.074	-0.037	42.841	0.000	0.000	0.000	0.000	0.000	0.000
132	A	147	PRO	0	-0.001	0.015	42.804	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	148	GLU	-1	-0.811	-0.885	42.929	-0.047	-0.047	0.000	0.000	0.000	0.000
134	A	149	ALA	0	0.021	0.011	38.501	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	150	ARG	1	0.808	0.891	38.953	0.054	0.054	0.000	0.000	0.000	0.000
136	A	151	ARG	1	0.950	0.988	37.036	0.058	0.058	0.000	0.000	0.000	0.000
137	A	152	LEU	0	0.035	0.011	31.904	0.002	0.002	0.000	0.000	0.000	0.000
138	A	153	ALA	0	-0.003	0.001	36.083	0.001	0.001	0.000	0.000	0.000	0.000
139	A	154	GLU	-1	-0.881	-0.941	38.649	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	155	TRP	0	-0.082	-0.032	36.985	0.003	0.003	0.000	0.000	0.000	0.000
141	A	156	GLN	0	-0.008	-0.033	36.292	0.000	0.000	0.000	0.000	0.000	0.000
142	A	157	ALA	0	0.020	0.012	38.067	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	158	ASP	-1	-0.984	-0.988	38.819	-0.072	-0.072	0.000	0.000	0.000	0.000
144	A	159	PHE	0	-0.027	-0.002	30.491	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	160	ALA	0	0.032	0.011	33.104	0.000	0.000	0.000	0.000	0.000	0.000
146	A	161	GLU	-1	-0.921	-0.970	26.623	-0.153	-0.153	0.000	0.000	0.000	0.000
147	A	162	PRO	0	-0.018	0.009	27.287	0.007	0.007	0.000	0.000	0.000	0.000
148	A	163	VAL	0	-0.012	-0.033	27.453	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	164	TYR	0	-0.030	-0.045	24.104	0.011	0.011	0.000	0.000	0.000	0.000
150	A	165	GLU	-1	-0.902	-0.962	25.845	-0.093	-0.093	0.000	0.000	0.000	0.000
151	A	166	LEU	0	-0.028	-0.013	21.023	0.001	0.001	0.000	0.000	0.000	0.000
152	A	167	ARG	1	0.953	0.960	25.062	0.081	0.081	0.000	0.000	0.000	0.000
153	A	168	CYS	0	-0.022	0.000	22.906	0.005	0.005	0.000	0.000	0.000	0.000
154	A	169	MET	0	0.036	0.028	20.579	0.001	0.001	0.000	0.000	0.000	0.000
155	A	170	ALA	0	0.050	0.022	24.247	0.003	0.003	0.000	0.000	0.000	0.000
156	A	171	LEU	0	0.003	0.006	24.296	0.006	0.006	0.000	0.000	0.000	0.000
157	A	172	CYS	0	-0.009	-0.016	20.436	0.003	0.003	0.000	0.000	0.000	0.000
158	A	173	ASP	-1	-0.840	-0.912	21.581	-0.070	-0.070	0.000	0.000	0.000	0.000
159	A	174	ARG	1	0.838	0.907	23.459	0.030	0.030	0.000	0.000	0.000	0.000
160	A	175	LEU	0	0.019	0.002	20.800	0.009	0.009	0.000	0.000	0.000	0.000
161	A	176	ARG	1	0.792	0.889	18.015	0.076	0.076	0.000	0.000	0.000	0.000
162	A	177	LEU	0	-0.069	-0.034	20.735	0.012	0.012	0.000	0.000	0.000	0.000
163	A	178	MET	0	-0.058	-0.026	23.786	0.008	0.008	0.000	0.000	0.000	0.000
164	A	179	TYR	0	0.009	0.023	16.229	0.017	0.017	0.000	0.000	0.000	0.000
165	A	180	PHE	0	0.011	0.005	15.366	0.015	0.015	0.000	0.000	0.000	0.000
166	A	181	GLY	0	0.019	0.020	21.213	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	182	ASN	0	-0.111	-0.076	22.034	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	183	LEU	0	0.063	0.026	22.706	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	184	TRP	0	-0.032	-0.001	19.729	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	185	GLN	0	0.016	0.030	17.632	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	186	ASP	-1	-0.805	-0.910	14.700	-0.136	-0.136	0.000	0.000	0.000	0.000
172	A	187	TRP	0	0.042	-0.005	12.310	0.016	0.016	0.000	0.000	0.000	0.000
173	A	188	SER	0	-0.064	-0.028	10.396	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	189	GLU	-1	-0.838	-0.929	10.381	0.063	0.063	0.000	0.000	0.000	0.000
175	A	190	PHE	0	0.008	-0.005	8.958	0.049	0.049	0.000	0.000	0.000	0.000
176	A	191	VAL	0	0.032	0.020	4.596	0.059	0.119	-0.001	-0.003	-0.056	0.000
177	A	192	LEU	0	0.009	-0.002	6.522	0.181	0.181	0.000	0.000	0.000	0.000
178	A	193	ALA	0	-0.011	0.000	9.078	0.057	0.057	0.000	0.000	0.000	0.000
179	A	194	ASP	-1	-0.924	-0.951	5.202	1.247	1.247	0.000	0.000	0.000	0.000
180	A	195	LEU	0	-0.140	-0.072	3.187	-0.415	0.243	0.050	-0.171	-0.538	-0.001
181	A	196	GLY	0	-0.024	-0.006	6.586	-0.095	-0.095	0.000	0.000	0.000	0.000
182	A	197	ILE	0	-0.062	-0.025	7.813	-0.092	-0.092	0.000	0.000	0.000	0.000
183	A	198	TYR	0	-0.001	0.000	11.309	-0.058	-0.058	0.000	0.000	0.000	0.000
184	A	199	ARG	1	0.962	0.986	12.805	-0.267	-0.267	0.000	0.000	0.000	0.000
185	A	200	TYR	0	-0.010	0.003	13.996	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	201	GLU	-1	-0.754	-0.850	17.631	0.211	0.211	0.000	0.000	0.000	0.000
187	A	202	SER	0	-0.067	-0.053	18.915	0.005	0.005	0.000	0.000	0.000	0.000
188	A	203	VAL	0	-0.005	0.008	20.531	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	204	GLU	-1	-0.939	-0.965	23.206	0.142	0.142	0.000	0.000	0.000	0.000
190	A	205	PHE	0	-0.045	-0.016	21.316	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	206	SER	0	0.004	0.023	26.110	0.006	0.006	0.000	0.000	0.000	0.000
192	A	207	ALA	0	0.026	-0.007	26.031	0.005	0.005	0.000	0.000	0.000	0.000
193	A	208	ASP	-1	-0.895	-0.947	26.896	0.060	0.060	0.000	0.000	0.000	0.000
194	A	209	SER	0	-0.067	-0.032	26.456	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	210	ARG	1	0.899	0.939	26.725	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	211	GLY	0	0.056	0.032	26.593	0.002	0.002	0.000	0.000	0.000	0.000
197	A	212	PHE	0	-0.022	-0.026	27.138	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	213	ARG	1	0.965	0.970	30.063	-0.021	-0.021	0.000	0.000	0.000	0.000
199	A	214	LEU	0	0.045	0.020	32.794	0.000	0.000	0.000	0.000	0.000	0.000
200	A	215	ARG	1	0.961	0.981	31.264	0.014	0.014	0.000	0.000	0.000	0.000
201	A	216	ALA	0	0.009	0.007	33.491	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	217	ASP	-1	-0.888	-0.953	34.006	0.009	0.009	0.000	0.000	0.000	0.000
203	A	218	VAL	0	-0.018	-0.016	28.997	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	219	ASP	-1	-0.800	-0.897	31.626	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	220	ALA	0	0.013	0.017	33.894	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	221	TYR	0	-0.022	-0.019	27.980	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	222	LEU	0	0.010	-0.009	27.950	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	223	HIS	0	0.011	0.026	31.635	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	224	LEU	0	-0.024	-0.015	34.254	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	225	PHE	0	-0.050	-0.024	26.622	0.000	0.000	0.000	0.000	0.000	0.000
211	A	226	ASP	-1	-0.839	-0.921	32.048	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	227	CYS	0	-0.007	0.002	33.750	0.000	0.000	0.000	0.000	0.000	0.000
213	A	228	ARG	1	0.860	0.935	32.630	0.022	0.022	0.000	0.000	0.000	0.000
214	A	229	GLN	0	-0.041	-0.015	29.101	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	230	ARG	1	0.920	0.944	33.486	0.031	0.031	0.000	0.000	0.000	0.000
216	A	231	PHE	0	-0.060	-0.019	36.879	0.001	0.001	0.000	0.000	0.000	0.000
217	A	232	ASP	-1	-0.911	-0.970	33.100	-0.026	-0.026	0.000	0.000	0.000	0.000
218	A	233	LEU	0	-0.070	-0.037	33.284	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	234	GLY	0	-0.061	-0.018	37.038	0.000	0.000	0.000	0.000	0.000	0.000
220	A	235	GLU	-1	-0.861	-0.925	40.146	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	236	PRO	0	-0.009	-0.004	41.970	0.002	0.002	0.000	0.000	0.000	0.000
222	A	237	LEU	0	0.041	-0.013	43.029	0.001	0.001	0.000	0.000	0.000	0.000
223	A	238	GLU	-1	-1.015	-0.988	45.419	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	239	GLU	-1	-0.890	-0.950	45.366	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	240	LEU	0	0.001	-0.004	39.861	0.001	0.001	0.000	0.000	0.000	0.000
226	A	241	LEU	0	-0.075	-0.051	43.164	0.001	0.001	0.000	0.000	0.000	0.000
227	A	242	ALA	0	-0.025	0.002	45.457	0.001	0.001	0.000	0.000	0.000	0.000
228	A	243	GLY	0	0.010	0.018	42.486	0.000	0.000	0.000	0.000	0.000	0.000
229	A	244	LEU	0	-0.079	-0.045	39.870	0.001	0.001	0.000	0.000	0.000	0.000
230	A	245	PRO	0	0.015	0.010	41.413	0.000	0.000	0.000	0.000	0.000	0.000
231	A	246	GLY	0	-0.004	0.005	44.501	0.000	0.000	0.000	0.000	0.000	0.000
232	A	247	GLU	-1	-0.985	-0.991	46.406	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	248	PRO	0	-0.042	-0.033	44.312	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	249	TYR	0	0.030	0.014	39.041	0.000	0.000	0.000	0.000	0.000	0.000
235	A	250	ALA	0	0.029	0.007	41.821	0.001	0.001	0.000	0.000	0.000	0.000
236	A	251	ASN	0	-0.008	-0.004	35.121	0.002	0.002	0.000	0.000	0.000	0.000
237	A	252	PRO	0	0.043	0.010	36.722	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	253	TRP	0	0.003	0.006	29.155	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	254	LEU	0	0.000	-0.004	33.873	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	255	GLU	-1	-0.709	-0.824	36.138	0.003	0.003	0.000	0.000	0.000	0.000
241	A	256	GLY	0	0.026	0.012	37.472	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	257	ARG	1	0.905	0.946	29.824	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	258	ARG	1	0.893	0.944	36.070	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	259	VAL	0	-0.006	0.016	39.101	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	260	LYS	1	0.925	0.965	32.936	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	261	LEU	0	-0.018	-0.005	36.191	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	262	LEU	0	0.059	0.026	38.749	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	263	PHE	0	-0.045	-0.016	40.376	0.000	0.000	0.000	0.000	0.000	0.000
249	A	264	GLN	0	-0.027	-0.023	35.472	0.001	0.001	0.000	0.000	0.000	0.000
250	A	265	PHE	0	0.057	0.038	39.241	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	266	ALA	0	0.044	0.027	43.002	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	267	GLN	0	-0.029	-0.013	40.420	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	268	HIS	0	-0.033	-0.010	42.248	0.000	0.000	0.000	0.000	0.000	0.000
254	A	269	CYS	0	0.008	0.011	44.106	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.826	-0.875	47.369	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	271	LYS	1	0.892	0.932	40.948	0.011	0.011	0.000	0.000	0.000	0.000
257	A	272	GLN	0	-0.034	-0.004	45.943	0.000	0.000	0.000	0.000	0.000	0.000
258	A	273	ARG	1	0.900	0.951	49.049	0.007	0.007	0.000	0.000	0.000	0.000
259	A	274	ASP	-1	-0.790	-0.886	51.073	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	275	PHE	0	-0.033	-0.045	51.809	0.000	0.000	0.000	0.000	0.000	0.000
261	A	276	ASP	-1	-0.827	-0.922	53.545	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	277	LEU	0	-0.012	-0.003	49.710	0.001	0.001	0.000	0.000	0.000	0.000
263	A	278	ALA	0	0.021	0.011	49.110	0.001	0.001	0.000	0.000	0.000	0.000
264	A	279	GLN	0	0.009	-0.002	49.697	0.002	0.002	0.000	0.000	0.000	0.000
265	A	280	ARG	1	0.910	0.954	51.679	0.005	0.005	0.000	0.000	0.000	0.000
266	A	281	LEU	0	0.041	0.022	46.138	0.001	0.001	0.000	0.000	0.000	0.000
267	A	282	TYR	0	-0.028	-0.044	44.950	0.001	0.001	0.000	0.000	0.000	0.000
268	A	283	ARG	1	0.862	0.931	48.135	0.000	0.000	0.000	0.000	0.000	0.000
269	A	284	GLN	0	-0.022	0.006	47.797	0.000	0.000	0.000	0.000	0.000	0.000
270	A	285	SER	0	-0.015	-0.002	43.119	0.001	0.001	0.000	0.000	0.000	0.000
271	A	286	SER	0	0.031	0.005	43.640	0.000	0.000	0.000	0.000	0.000	0.000
272	A	287	HIS	0	-0.039	-0.019	38.569	0.003	0.003	0.000	0.000	0.000	0.000
273	A	288	PRO	0	0.072	0.026	40.193	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	289	GLY	0	0.006	0.012	42.642	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	290	ALA	0	-0.020	-0.016	44.854	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	291	ARG	1	0.937	0.963	46.370	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	292	LEU	0	0.005	-0.005	48.587	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	293	ARG	1	0.790	0.876	45.926	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	294	ALA	0	0.035	0.021	49.283	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	295	ILE	0	-0.012	0.009	51.735	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	296	ARG	1	0.918	0.954	49.472	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	297	SER	0	0.003	0.010	50.852	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	298	LEU	0	0.012	0.006	53.488	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	299	GLU	-1	-0.862	-0.897	56.516	0.001	0.001	0.000	0.000	0.000	0.000
285	A	300	ARG	1	0.868	0.935	50.294	0.004	0.004	0.000	0.000	0.000	0.000
286	A	301	GLY	0	0.036	0.033	56.960	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	302	GLU	-1	-0.989	-0.996	58.529	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	303	ARG	1	0.794	0.893	58.237	0.003	0.003	0.000	0.000	0.000	0.000
289	A	304	PHE	0	0.042	-0.006	61.363	0.001	0.001	0.000	0.000	0.000	0.000
290	A	305	ALA	0	0.043	0.016	62.787	0.001	0.001	0.000	0.000	0.000	0.000
291	A	306	GLU	-1	-0.797	-0.873	60.478	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	307	ALA	0	0.014	0.002	58.478	0.001	0.001	0.000	0.000	0.000	0.000
293	A	308	HIS	0	-0.010	-0.012	59.059	0.001	0.001	0.000	0.000	0.000	0.000
294	A	309	ALA	0	-0.009	-0.003	61.644	0.001	0.001	0.000	0.000	0.000	0.000
295	A	310	LEU	0	0.029	0.020	53.991	0.000	0.000	0.000	0.000	0.000	0.000
296	A	311	ALA	0	0.024	0.012	56.958	0.001	0.001	0.000	0.000	0.000	0.000
297	A	312	ARG	1	0.943	0.964	58.027	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	313	GLU	-1	-0.938	-0.959	56.750	0.006	0.006	0.000	0.000	0.000	0.000
299	A	314	ALA	0	-0.005	-0.010	53.992	0.001	0.001	0.000	0.000	0.000	0.000
300	A	315	SER	0	-0.083	-0.059	55.377	0.001	0.001	0.000	0.000	0.000	0.000
301	A	316	CYS	0	-0.079	-0.036	57.326	0.001	0.001	0.000	0.000	0.000	0.000
302	A	317	ALA	0	-0.005	0.003	54.716	0.001	0.001	0.000	0.000	0.000	0.000
303	A	318	PRO	0	-0.047	-0.013	51.960	0.000	0.000	0.000	0.000	0.000	0.000
304	A	319	GLU	-1	-0.847	-0.935	46.749	0.011	0.011	0.000	0.000	0.000	0.000
305	A	320	SER	0	0.044	0.014	45.931	0.001	0.001	0.000	0.000	0.000	0.000
306	A	321	ASP	-1	-0.838	-0.933	47.832	0.017	0.017	0.000	0.000	0.000	0.000
307	A	322	ALA	0	-0.036	-0.022	45.326	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	323	GLU	-1	-0.795	-0.886	47.433	0.008	0.008	0.000	0.000	0.000	0.000
309	A	324	ARG	1	0.977	0.999	49.749	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	325	GLN	0	0.065	0.030	48.029	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	326	GLY	0	-0.020	-0.016	51.127	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	327	LEU	0	0.015	-0.010	51.890	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	328	ALA	0	-0.035	0.002	54.984	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	329	ARG	1	0.811	0.883	49.873	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	330	LEU	0	-0.010	-0.014	53.473	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	331	LEU	0	0.045	0.021	57.182	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	332	PRO	0	-0.008	0.009	59.742	0.000	0.000	0.000	0.000	0.000	0.000
318	A	333	ARG	1	0.774	0.857	55.175	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	334	LEU	0	0.010	-0.002	58.664	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	335	GLN	0	-0.018	-0.022	62.430	0.000	0.000	0.000	0.000	0.000	0.000
321	A	336	GLY	0	-0.017	-0.001	65.091	0.000	0.000	0.000	0.000	0.000	0.000
322	A	337	LYS	1	0.916	0.972	63.305	0.000	0.000	0.000	0.000	0.000	0.000
323	A	338	LEU	0	-0.035	0.002	65.787	0.000	0.000	0.000	0.000	0.000	0.000
324	A	339	GLY	0	0.031	0.010	68.394	0.000	0.000	0.000	0.000	0.000	0.000
325	A	340	LEU	0	-0.049	-0.020	67.779	0.000	0.000	0.000	0.000	0.000	0.000
326	A	341	PRO	0	0.041	0.038	69.940	0.000	0.000	0.000	0.000	0.000	0.000
327	A	342	ARG	1	0.934	0.958	63.238	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	343	GLN	0	0.023	0.011	65.960	0.000	0.000	0.000	0.000	0.000	0.000
329	A	344	ALA	0	0.006	-0.007	65.788	0.000	0.000	0.000	0.000	0.000	0.000
330	A	345	ARG	1	0.940	0.984	57.110	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	346	ALA	0	-0.018	-0.011	62.310	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	ALA	0	-0.009	-0.004	58.857	0.000	0.000	0.000	0.000	0.000	0.000
333	A	348	ALA	0	0.022	0.014	56.369	0.000	0.000	0.000	0.000	0.000	0.000
334	A	349	PRO	0	-0.027	-0.029	57.177	0.000	0.000	0.000	0.000	0.000	0.000
335	A	350	GLU	-1	-0.906	-0.952	55.136	0.014	0.014	0.000	0.000	0.000	0.000
336	A	351	ILE	0	-0.053	-0.014	50.576	0.001	0.001	0.000	0.000	0.000	0.000
337	A	352	ASP	-1	-0.906	-0.939	52.648	0.017	0.017	0.000	0.000	0.000	0.000
338	A	353	ARG	1	0.820	0.882	52.219	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	354	LEU	0	0.011	0.003	49.106	0.000	0.000	0.000	0.000	0.000	0.000
340	A	355	ASP	-1	-0.824	-0.887	51.350	0.011	0.011	0.000	0.000	0.000	0.000
341	A	356	LEU	0	0.039	0.008	47.903	0.000	0.000	0.000	0.000	0.000	0.000
342	A	357	CYS	0	-0.055	-0.029	51.809	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	358	LEU	0	-0.056	-0.039	49.534	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	359	ALA	0	0.024	0.015	47.874	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	360	PHE	0	-0.033	-0.023	47.620	0.000	0.000	0.000	0.000	0.000	0.000
346	A	361	PRO	0	-0.002	0.015	43.453	0.001	0.001	0.000	0.000	0.000	0.000
347	A	362	SER	0	-0.027	-0.032	42.173	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	363	GLU	-1	-0.872	-0.918	39.170	0.006	0.006	0.000	0.000	0.000	0.000
349	A	364	PRO	0	-0.084	-0.056	37.182	0.000	0.000	0.000	0.000	0.000	0.000
350	A	365	CYS	0	0.031	0.050	37.012	0.001	0.001	0.000	0.000	0.000	0.000
351	A	366	SER	0	-0.028	-0.028	36.660	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	367	VAL	0	0.038	-0.007	38.624	0.001	0.001	0.000	0.000	0.000	0.000
353	A	368	GLU	-1	-0.856	-0.929	38.032	0.014	0.014	0.000	0.000	0.000	0.000
354	A	369	TRP	0	-0.036	-0.028	31.812	0.002	0.002	0.000	0.000	0.000	0.000
355	A	370	ALA	0	0.000	0.014	38.132	0.001	0.001	0.000	0.000	0.000	0.000
356	A	371	VAL	0	0.001	-0.002	41.484	0.000	0.000	0.000	0.000	0.000	0.000
357	A	372	ARG	1	0.921	0.967	36.953	-0.027	-0.027	0.000	0.000	0.000	0.000
358	A	373	GLU	-1	-0.986	-0.991	40.187	0.022	0.022	0.000	0.000	0.000	0.000
359	A	374	HIS	0	0.016	0.014	41.568	0.000	0.000	0.000	0.000	0.000	0.000
360	A	375	LEU	0	-0.117	-0.059	44.125	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	GLU	-1	-0.960	-0.963	42.352	0.023	0.023	0.000	0.000	0.000	0.000
362	A	377	GLU	-1	-0.888	-0.964	44.141	0.020	0.020	0.000	0.000	0.000	0.000
363	A	378	PRO	0	-0.061	-0.024	45.380	0.002	0.002	0.000	0.000	0.000	0.000
364	A	379	GLY	0	-0.041	-0.019	45.656	0.002	0.002	0.000	0.000	0.000	0.000
365	A	380	CYS	0	-0.065	-0.033	45.299	0.002	0.002	0.000	0.000	0.000	0.000
366	A	381	ALA	0	0.069	0.054	39.637	0.000	0.000	0.000	0.000	0.000	0.000
367	A	382	VAL	0	0.022	-0.007	40.377	0.001	0.001	0.000	0.000	0.000	0.000
368	A	383	HIS	0	-0.018	-0.022	35.258	0.001	0.001	0.000	0.000	0.000	0.000
369	A	384	TYR	0	0.028	-0.002	34.340	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	385	VAL	0	-0.052	-0.026	32.823	0.003	0.003	0.000	0.000	0.000	0.000
371	A	386	GLU	-1	-0.835	-0.901	34.069	0.025	0.025	0.000	0.000	0.000	0.000
372	A	387	ASN	0	-0.001	0.000	33.753	0.001	0.001	0.000	0.000	0.000	0.000
373	A	388	GLY	0	0.067	0.029	31.434	0.003	0.003	0.000	0.000	0.000	0.000
374	A	389	LEU	0	0.041	0.028	32.038	0.005	0.005	0.000	0.000	0.000	0.000
375	A	390	ILE	0	0.022	-0.003	34.300	0.004	0.004	0.000	0.000	0.000	0.000
376	A	391	ASN	0	-0.048	-0.039	32.109	0.003	0.003	0.000	0.000	0.000	0.000
377	A	392	SER	0	0.059	0.041	30.040	0.006	0.006	0.000	0.000	0.000	0.000
378	A	393	LEU	0	-0.032	-0.011	31.520	0.005	0.005	0.000	0.000	0.000	0.000
379	A	394	PHE	0	-0.007	-0.004	33.880	0.002	0.002	0.000	0.000	0.000	0.000
380	A	395	GLY	0	-0.005	-0.017	30.483	0.002	0.002	0.000	0.000	0.000	0.000
381	A	396	LEU	0	-0.029	-0.016	28.329	0.006	0.006	0.000	0.000	0.000	0.000
382	A	397	LEU	0	-0.014	-0.008	31.240	0.004	0.004	0.000	0.000	0.000	0.000
383	A	398	CYS	0	-0.003	0.005	33.607	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	399	TRP	0	0.031	0.019	23.550	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	400	GLU	-1	-0.845	-0.914	29.411	0.095	0.095	0.000	0.000	0.000	0.000
386	A	401	ALA	0	-0.014	-0.007	31.054	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	402	ILE	0	-0.036	-0.023	28.210	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	403	PHE	0	-0.055	-0.037	23.436	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	404	ALA	0	0.024	0.035	27.871	0.007	0.007	0.000	0.000	0.000	0.000
390	A	405	ALA	0	0.020	0.005	28.687	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	406	ILE	0	-0.055	-0.030	29.625	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	407	PRO	0	0.046	0.020	30.566	0.003	0.003	0.000	0.000	0.000	0.000
393	A	408	GLY	0	-0.013	-0.014	30.172	-0.006	-0.006	0.000	0.000	0.000	0.000
394	A	409	ALA	0	-0.061	-0.014	29.000	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	410	PHE	0	0.015	-0.004	23.492	0.001	0.001	0.000	0.000	0.000	0.000
396	A	411	PHE	0	-0.003	-0.009	23.865	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	412	HIS	1	0.855	0.943	18.720	-0.099	-0.099	0.000	0.000	0.000	0.000
398	A	413	PRO	0	0.074	0.033	15.580	0.001	0.001	0.000	0.000	0.000	0.000
399	A	414	PHE	0	-0.010	0.000	11.927	-0.037	-0.037	0.000	0.000	0.000	0.000
400	A	415	HIS	0	0.037	0.029	17.045	-0.029	-0.029	0.000	0.000	0.000	0.000
401	A	416	SER	0	0.040	0.010	20.583	0.013	0.013	0.000	0.000	0.000	0.000
402	A	417	ALA	0	0.024	-0.007	22.071	0.001	0.001	0.000	0.000	0.000	0.000
403	A	418	PRO	0	-0.023	0.021	25.325	0.000	0.000	0.000	0.000	0.000	0.000
404	A	419	ALA	0	0.027	0.002	27.156	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	420	ASP	-1	-0.858	-0.906	28.482	0.049	0.049	0.000	0.000	0.000	0.000
406	A	421	LEU	0	0.030	0.011	29.212	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	422	HIS	0	-0.061	-0.042	31.894	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	423	SER	0	-0.053	-0.032	34.473	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	424	ALA	0	0.042	0.013	36.733	0.002	0.002	0.000	0.000	0.000	0.000
410	A	425	ASP	-1	-0.804	-0.852	38.996	0.035	0.035	0.000	0.000	0.000	0.000
411	A	426	PHE	0	-0.005	0.004	31.959	0.003	0.003	0.000	0.000	0.000	0.000
412	A	427	ARG	1	0.939	0.973	36.742	-0.037	-0.037	0.000	0.000	0.000	0.000
413	A	428	GLN	0	0.013	-0.005	38.906	0.001	0.001	0.000	0.000	0.000	0.000
414	A	429	ARG	1	0.803	0.878	34.950	-0.040	-0.040	0.000	0.000	0.000	0.000
415	A	430	ARG	1	0.824	0.894	31.019	-0.060	-0.060	0.000	0.000	0.000	0.000
416	A	431	ALA	0	0.024	0.019	37.540	0.002	0.002	0.000	0.000	0.000	0.000
417	A	432	ALA	0	-0.009	-0.004	40.429	0.000	0.000	0.000	0.000	0.000	0.000
418	A	433	LEU	0	0.010	0.002	34.317	0.000	0.000	0.000	0.000	0.000	0.000
419	A	434	PHE	0	0.048	0.007	34.677	0.002	0.002	0.000	0.000	0.000	0.000
420	A	435	GLU	-1	-0.887	-0.938	38.862	0.043	0.043	0.000	0.000	0.000	0.000
421	A	436	ALA	0	-0.029	-0.004	39.231	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	437	CYS	0	-0.060	-0.022	36.049	0.003	0.003	0.000	0.000	0.000	0.000
423	A	438	LEU	0	0.007	-0.014	38.541	0.000	0.000	0.000	0.000	0.000	0.000
424	A	439	GLY	0	0.017	0.016	41.196	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	440	ARG	1	0.952	0.969	37.760	-0.072	-0.072	0.000	0.000	0.000	0.000
426	A	441	LEU	0	-0.089	-0.033	40.796	0.001	0.001	0.000	0.000	0.000	0.000
427	A	442	GLU	-1	-0.872	-0.901	42.961	0.040	0.040	0.000	0.000	0.000	0.000
428	A	443	ASP	-1	-0.868	-0.927	44.754	0.051	0.051	0.000	0.000	0.000	0.000
429	A	444	GLY	0	-0.026	-0.034	44.665	0.001	0.001	0.000	0.000	0.000	0.000
430	A	445	SER	0	-0.026	-0.021	40.169	0.002	0.002	0.000	0.000	0.000	0.000
431	A	446	TYR	0	0.070	0.019	38.931	0.004	0.004	0.000	0.000	0.000	0.000
432	A	447	ARG	1	0.930	0.975	37.783	-0.046	-0.046	0.000	0.000	0.000	0.000
433	A	448	ASP	-1	-0.865	-0.942	36.959	0.077	0.077	0.000	0.000	0.000	0.000
434	A	449	ALA	0	-0.069	-0.028	35.156	0.006	0.006	0.000	0.000	0.000	0.000
435	A	450	ILE	0	-0.008	0.008	33.026	0.007	0.007	0.000	0.000	0.000	0.000
436	A	451	ARG	1	0.967	0.975	31.731	-0.063	-0.063	0.000	0.000	0.000	0.000
437	A	452	CYS	0	-0.035	-0.018	30.813	0.006	0.006	0.000	0.000	0.000	0.000
438	A	453	ARG	1	0.851	0.917	28.692	-0.092	-0.092	0.000	0.000	0.000	0.000
439	A	454	TYR	0	-0.030	-0.018	27.019	0.013	0.013	0.000	0.000	0.000	0.000
440	A	455	ARG	1	0.930	0.962	25.834	-0.099	-0.099	0.000	0.000	0.000	0.000
441	A	456	ASP	-1	-0.933	-0.953	24.384	0.160	0.160	0.000	0.000	0.000	0.000
442	A	457	LYS	1	0.769	0.854	23.053	-0.147	-0.147	0.000	0.000	0.000	0.000
443	A	458	PHE	0	0.048	0.030	20.608	0.002	0.002	0.000	0.000	0.000	0.000
444	A	459	GLY	0	-0.031	-0.023	19.127	0.027	0.027	0.000	0.000	0.000	0.000
445	A	460	LEU	0	-0.070	-0.019	18.350	0.005	0.005	0.000	0.000	0.000	0.000
446	A	461	GLN	0	0.010	0.003	18.124	-0.013	-0.013	0.000	0.000	0.000	0.000
447	A	462	SER	0	0.015	0.000	20.365	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	463	PRO	0	-0.057	-0.027	24.068	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	464	PHE	0	-0.081	-0.049	26.900	-0.008	-0.008	0.000	0.000	0.000	0.000
450	A	465	VAL	0	0.006	0.002	26.230	-0.006	-0.006	0.000	0.000	0.000	0.000
451	A	466	TYR	0	-0.012	0.015	25.816	0.002	0.002	0.000	0.000	0.000	0.000
452	A	467	TRP	0	0.003	-0.006	22.233	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	468	GLU	-1	-0.897	-0.951	22.463	0.074	0.074	0.000	0.000	0.000	0.000
454	A	469	LEU	0	0.001	0.010	24.024	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	470	LEU	0	-0.046	-0.011	27.596	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	471	GLY	0	0.052	0.017	28.020	0.008	0.008	0.000	0.000	0.000	0.000
457	A	472	GLU	-1	-0.910	-0.976	29.046	0.092	0.092	0.000	0.000	0.000	0.000
458	A	473	GLU	-1	-0.930	-0.961	30.642	0.047	0.047	0.000	0.000	0.000	0.000
459	A	474	LEU	0	-0.007	-0.008	31.892	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	475	LEU	0	-0.010	0.002	30.948	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	476	GLU	-1	-0.931	-0.984	33.417	0.073	0.073	0.000	0.000	0.000	0.000
462	A	477	GLN	0	0.051	0.038	36.650	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	478	ALA	0	-0.009	0.001	36.977	-0.003	-0.003	0.000	0.000	0.000	0.000
464	A	479	LEU	0	-0.044	-0.026	35.790	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	480	ASP	-1	-0.964	-0.963	39.573	0.050	0.050	0.000	0.000	0.000	0.000
466	A	481	CYS	0	-0.101	-0.048	42.374	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	482	LEU	0	-0.020	-0.003	39.477	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	483	PRO	0	-0.014	-0.003	43.515	0.001	0.001	0.000	0.000	0.000	0.000
469	A	484	ALA	0	0.070	0.036	44.117	0.000	0.000	0.000	0.000	0.000	0.000
470	A	485	ALA	0	0.060	0.016	45.097	0.000	0.000	0.000	0.000	0.000	0.000
471	A	486	HIS	0	0.011	0.011	45.614	0.000	0.000	0.000	0.000	0.000	0.000
472	A	487	LEU	0	0.012	0.003	39.891	0.000	0.000	0.000	0.000	0.000	0.000
473	A	488	ARG	1	0.848	0.909	41.976	-0.041	-0.041	0.000	0.000	0.000	0.000
474	A	489	ALA	0	-0.003	-0.003	43.591	0.000	0.000	0.000	0.000	0.000	0.000
475	A	490	TRP	0	-0.008	-0.012	41.097	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	491	PHE	0	0.039	0.006	37.893	0.000	0.000	0.000	0.000	0.000	0.000
477	A	492	GLU	-1	-0.848	-0.922	40.362	0.040	0.040	0.000	0.000	0.000	0.000
478	A	493	ARG	1	0.910	0.971	42.977	-0.027	-0.027	0.000	0.000	0.000	0.000
479	A	494	LEU	0	-0.033	-0.025	35.920	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	495	LEU	0	-0.046	-0.028	37.135	0.000	0.000	0.000	0.000	0.000	0.000
481	A	496	GLU	-1	-0.997	-0.969	40.069	0.028	0.028	0.000	0.000	0.000	0.000
482	A	497	ASP	-1	-0.889	-0.967	40.022	0.023	0.023	0.000	0.000	0.000	0.000
483	A	498	ILE	0	0.027	0.028	33.771	0.000	0.000	0.000	0.000	0.000	0.000
484	A	499	PRO	0	-0.040	-0.034	35.078	0.000	0.000	0.000	0.000	0.000	0.000
485	A	500	GLY	0	-0.026	0.004	36.304	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	501	ASN	0	-0.125	-0.065	38.960	-0.004	-0.004	0.000	0.000	0.000	0.000
487	A	502	ARG	1	0.988	0.993	31.039	-0.043	-0.043	0.000	0.000	0.000	0.000
488	A	503	ALA	0	-0.038	-0.016	35.676	0.002	0.002	0.000	0.000	0.000	0.000
489	A	504	GLY	0	-0.050	-0.042	37.241	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	505	LEU	0	-0.018	-0.012	37.642	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	506	PRO	0	-0.035	-0.023	39.407	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	507	ASP	-1	-0.751	-0.883	38.359	0.022	0.022	0.000	0.000	0.000	0.000
493	A	508	LEU	0	-0.002	-0.017	37.776	0.003	0.003	0.000	0.000	0.000	0.000
494	A	509	ILE	0	-0.035	-0.022	38.552	0.000	0.000	0.000	0.000	0.000	0.000
495	A	510	GLN	0	0.030	0.025	40.293	0.001	0.001	0.000	0.000	0.000	0.000
496	A	511	PHE	0	0.003	-0.025	38.146	0.000	0.000	0.000	0.000	0.000	0.000
497	A	512	TRP	0	0.059	0.017	43.441	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	513	PRO	0	0.039	0.005	42.812	0.000	0.000	0.000	0.000	0.000	0.000
499	A	514	ALA	0	-0.017	-0.002	44.936	0.000	0.000	0.000	0.000	0.000	0.000
500	A	515	GLN	0	-0.053	-0.027	47.937	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	516	ARG	1	0.916	0.971	46.104	-0.040	-0.040	0.000	0.000	0.000	0.000
502	A	517	ARG	1	0.909	0.979	47.763	-0.031	-0.031	0.000	0.000	0.000	0.000
503	A	518	TYR	0	0.005	-0.024	43.913	0.001	0.001	0.000	0.000	0.000	0.000
504	A	519	ARG	1	0.907	0.944	45.383	-0.027	-0.027	0.000	0.000	0.000	0.000
505	A	520	MET	0	-0.051	-0.008	42.078	0.001	0.001	0.000	0.000	0.000	0.000
506	A	521	VAL	0	0.008	-0.001	43.275	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	522	GLU	-1	-0.805	-0.879	41.397	0.020	0.020	0.000	0.000	0.000	0.000
508	A	523	VAL	0	-0.067	-0.031	42.206	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	524	LYS	1	0.846	0.939	42.683	-0.014	-0.014	0.000	0.000	0.000	0.000
510	A	525	GLY	0	0.037	0.019	44.646	0.000	0.000	0.000	0.000	0.000	0.000
511	A	526	PRO	0	-0.004	-0.013	46.014	0.000	0.000	0.000	0.000	0.000	0.000
512	A	527	GLY	0	-0.050	-0.030	46.032	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	528	ASP	-1	-0.830	-0.917	42.969	0.008	0.008	0.000	0.000	0.000	0.000
514	A	529	ARG	1	0.893	0.957	45.726	-0.005	-0.005	0.000	0.000	0.000	0.000
515	A	530	LEU	0	0.036	0.020	45.667	0.000	0.000	0.000	0.000	0.000	0.000
516	A	531	GLN	0	-0.019	-0.004	39.879	-0.002	-0.002	0.000	0.000	0.000	0.000
517	A	532	ASP	-1	-0.837	-0.915	45.060	0.010	0.010	0.000	0.000	0.000	0.000
518	A	533	ASN	0	0.014	-0.006	39.962	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	534	GLN	0	0.131	0.062	40.243	0.000	0.000	0.000	0.000	0.000	0.000
520	A	535	LEU	0	-0.007	0.008	44.194	0.001	0.001	0.000	0.000	0.000	0.000
521	A	536	ARG	1	0.838	0.916	43.141	-0.017	-0.017	0.000	0.000	0.000	0.000
522	A	537	TRP	0	0.049	0.029	39.969	0.000	0.000	0.000	0.000	0.000	0.000
523	A	538	LEU	0	0.033	0.026	46.028	0.001	0.001	0.000	0.000	0.000	0.000
524	A	539	GLN	0	-0.007	-0.015	48.313	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	540	PHE	0	0.009	0.011	46.294	0.000	0.000	0.000	0.000	0.000	0.000
526	A	541	CYS	0	0.007	-0.009	45.736	0.001	0.001	0.000	0.000	0.000	0.000
527	A	542	ARG	1	0.955	1.007	49.035	-0.017	-0.017	0.000	0.000	0.000	0.000
528	A	543	GLU	-1	-0.988	-1.004	52.492	0.019	0.019	0.000	0.000	0.000	0.000
529	A	544	ARG	1	0.859	0.945	49.538	-0.025	-0.025	0.000	0.000	0.000	0.000
530	A	545	GLU	-1	-0.959	-0.971	52.109	0.024	0.024	0.000	0.000	0.000	0.000
531	A	546	MET	0	-0.094	-0.038	46.773	0.001	0.001	0.000	0.000	0.000	0.000
532	A	547	PRO	0	-0.027	-0.014	48.202	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	548	VAL	0	0.011	0.008	46.217	0.001	0.001	0.000	0.000	0.000	0.000
534	A	549	ALA	0	0.023	0.008	47.588	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	550	VAL	0	-0.020	0.002	47.384	0.001	0.001	0.000	0.000	0.000	0.000
536	A	551	CYS	0	-0.033	-0.008	46.526	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	552	TYR	0	-0.032	-0.011	47.608	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	553	VAL	0	0.043	0.025	46.452	-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:16:LEU)