FMO DATABASE

FMODB ID: N221Q

Calculation Name: 3KOM-A-Xray372

Preferred Name:

Target Type:

Ligand Name: cysteinesulfonic acid

ligand 3-letter code: OCS

PDB ID: 3KOM

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NF74

Base Structure: X-ray

Registration Date: 2023-09-27

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	661
LigandCharge	OCS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15205535.842961
FMO2-HF: Nuclear repulsion	14947584.558673
FMO2-HF: Total energy	-257951.284288
FMO2-MP2: Total energy	-258700.915558

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:3:LEU)

Summations of interaction energy for fragment #1(A:3: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.
-1.424	0.393	0.191	-0.737	-1.271	0.001

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.016

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	5	ILE	0	0.033	0.021	3.822	-1.890	-0.646	-0.015	-0.533	-0.696	0.001
4	A	6	PRO	0	-0.001	0.017	6.370	0.350	0.350	0.000	0.000	0.000	0.000
5	A	7	ARG	1	0.906	0.939	9.116	-0.131	-0.131	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.863	-0.925	12.073	-0.074	-0.074	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.015	-0.004	7.425	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.016	0.007	12.410	0.002	0.002	0.000	0.000	0.000	0.000
9	A	11	ASN	0	0.052	0.000	14.393	0.012	0.012	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.042	0.036	16.231	0.016	0.016	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.008	0.000	16.257	0.012	0.012	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.762	0.887	16.730	0.073	0.073	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.045	0.017	20.635	0.010	0.010	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.005	0.023	20.589	0.008	0.008	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.028	-0.028	22.963	0.006	0.006	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.005	-0.003	24.775	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.719	-0.849	26.215	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.001	-0.011	27.738	0.004	0.004	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.065	-0.043	29.380	0.005	0.005	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.012	0.005	31.168	0.003	0.003	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.848	0.916	32.476	0.045	0.045	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.035	-0.016	33.798	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.917	0.970	35.592	0.024	0.024	0.000	0.000	0.000	0.000
24	A	26	SER	0	0.002	0.002	35.498	0.001	0.001	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.013	0.000	32.982	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	28	HIS	0	-0.063	-0.066	31.152	0.002	0.002	0.000	0.000	0.000	0.000
27	A	29	PRO	0	0.044	0.033	27.562	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	30	GLY	0	0.043	0.027	26.337	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	31	MET	0	0.034	0.035	25.516	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.017	-0.004	23.171	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.069	-0.014	21.609	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.040	0.030	21.445	0.002	0.002	0.000	0.000	0.000	0.000
33	A	35	MET	0	0.026	0.019	20.247	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.007	0.019	17.559	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.725	-0.854	14.154	-0.110	-0.110	0.000	0.000	0.000	0.000
36	A	38	ILE	0	0.043	0.019	13.622	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.011	-0.003	14.675	-0.032	-0.032	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.012	-0.011	10.507	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.025	0.018	9.205	-0.088	-0.088	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.012	0.013	10.780	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	43	TRP	0	-0.002	-0.013	13.206	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	44	THR	0	-0.073	-0.036	9.302	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.892	0.955	2.560	1.600	2.173	0.206	-0.204	-0.575	0.000
44	A	46	PHE	0	-0.035	-0.014	8.767	0.012	0.012	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.032	0.004	12.051	0.028	0.028	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.907	0.956	13.540	0.261	0.261	0.000	0.000	0.000	0.000
47	A	49	HIS	0	0.025	0.025	15.374	0.048	0.048	0.000	0.000	0.000	0.000
48	A	50	ASN	0	0.027	-0.023	17.740	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.012	0.021	18.347	0.017	0.017	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.021	-0.006	21.336	0.017	0.017	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.056	-0.032	23.430	0.016	0.016	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.016	-0.003	24.668	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	55	HIS	0	0.011	0.017	25.680	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	TRP	0	-0.014	0.005	19.453	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.009	-0.007	25.825	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.001	0.016	22.750	0.011	0.011	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.778	0.890	21.552	0.102	0.102	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.727	-0.873	17.815	-0.188	-0.188	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.825	0.924	21.307	0.109	0.109	0.000	0.000	0.000	0.000
60	A	62	PHE	0	0.004	0.006	20.163	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.000	-0.004	22.759	0.007	0.007	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.012	0.004	23.913	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.011	-0.026	26.011	0.006	0.006	0.000	0.000	0.000	0.000
64	A	66	ASN	0	0.016	0.013	25.626	0.000	0.000	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.022	0.012	29.311	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	68	HIS	1	0.827	0.905	30.226	0.038	0.038	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.105	0.018	27.322	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.022	-0.028	26.308	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	71	MET	0	-0.031	0.001	25.163	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	72	LEU	0	0.029	0.031	19.789	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.038	0.020	21.596	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	74	TYR	0	0.005	-0.034	22.794	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.015	-0.013	20.321	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.003	0.012	16.854	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	77	LEU	0	0.000	0.010	18.850	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	78	HIS	0	-0.034	0.008	21.162	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.016	-0.006	16.272	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.048	-0.033	15.049	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.079	0.054	17.225	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.028	-0.041	19.788	0.019	0.019	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.917	-0.943	23.174	-0.102	-0.102	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.036	-0.027	25.080	0.010	0.010	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.033	0.033	25.099	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.091	0.034	24.266	0.003	0.003	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.916	-0.978	26.962	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.818	-0.909	28.955	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.013	0.007	24.372	0.005	0.005	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.892	0.963	28.721	0.062	0.062	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.078	-0.040	31.365	0.010	0.010	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.067	0.031	30.635	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.802	0.915	32.623	0.048	0.048	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.045	-0.001	35.770	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.008	-0.026	37.822	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	HIS	0	-0.016	-0.015	38.969	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.003	0.035	33.944	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.937	0.973	29.972	0.082	0.082	0.000	0.000	0.000	0.000
97	A	99	THR	0	-0.034	-0.020	28.957	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.102	0.076	31.624	0.004	0.004	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.003	-0.033	32.566	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	102	HIS	0	-0.060	0.004	32.647	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.044	0.026	28.824	0.001	0.001	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.922	-0.968	31.397	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	105	TYR	0	0.000	0.001	31.622	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.001	-0.004	32.937	0.005	0.005	0.000	0.000	0.000	0.000
105	A	107	TYR	0	-0.056	-0.029	33.783	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.003	-0.014	28.151	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.004	0.010	26.581	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.056	0.011	24.939	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	VAL	0	-0.055	-0.013	25.555	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.792	-0.881	25.645	-0.106	-0.106	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.030	-0.034	28.721	0.006	0.006	0.000	0.000	0.000	0.000
112	A	114	THR	0	0.010	0.005	31.312	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.017	0.003	30.272	0.003	0.003	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.041	0.006	33.334	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.084	-0.037	35.359	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.036	0.019	33.124	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.047	0.018	33.780	0.002	0.002	0.000	0.000	0.000	0.000
118	A	120	GLN	0	-0.015	-0.038	34.008	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.076	0.048	30.898	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.023	0.010	29.165	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.012	0.002	30.601	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.024	-0.015	31.589	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.057	0.022	27.162	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.022	-0.002	29.021	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.000	0.010	30.962	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.042	-0.025	28.412	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.008	0.012	27.257	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	130	LEU	0	-0.036	-0.020	28.653	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.055	0.008	32.039	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.775	-0.878	26.019	-0.095	-0.095	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.978	1.003	29.474	0.058	0.058	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.044	-0.027	31.072	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.017	-0.005	31.766	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.037	-0.028	29.269	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.944	-0.970	31.340	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.863	0.945	34.433	0.057	0.057	0.000	0.000	0.000	0.000
137	A	139	TYR	0	-0.033	-0.059	33.601	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	ASN	0	0.009	0.020	28.635	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.001	-0.001	32.036	0.005	0.005	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.032	-0.036	31.555	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.924	-0.949	30.702	-0.062	-0.062	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.064	-0.017	28.414	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.955	0.982	24.738	0.099	0.099	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.024	0.009	26.940	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	147	ILE	0	-0.023	0.005	27.164	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.942	-0.996	22.779	-0.120	-0.120	0.000	0.000	0.000	0.000
147	A	149	HIS	0	-0.029	0.028	21.499	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	150	HIS	0	0.040	0.016	18.696	0.019	0.019	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.032	-0.013	21.696	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.022	-0.025	16.744	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.018	-0.015	21.781	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.013	0.003	17.948	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.052	0.010	23.799	0.004	0.004	0.000	0.000	0.000	0.000
154	A	156	GLY	0	0.060	0.012	26.343	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.776	-0.897	28.855	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	158	GLY	0	-0.023	-0.012	31.786	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	OCS	-1	-0.838	-0.929	29.951	-0.052	-0.052	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.029	-0.006	29.512	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	MET	0	0.002	0.020	33.436	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.925	-0.946	36.421	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.043	0.025	37.562	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	VAL	0	-0.004	-0.001	36.477	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	SER	0	0.024	0.014	33.416	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	HIS	0	0.038	0.062	34.871	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.889	-0.949	37.284	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.020	0.002	34.081	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	CYS	0	-0.014	-0.003	31.661	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	SER	0	-0.004	0.025	33.321	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	LEU	0	-0.013	-0.015	36.043	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	ALA	0	0.027	0.000	30.689	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.008	0.005	31.973	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	THR	0	-0.077	-0.044	32.978	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.046	-0.027	33.886	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.020	0.036	31.166	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.036	-0.019	28.799	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	178	ASN	0	-0.006	-0.014	24.326	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.834	0.923	22.914	0.100	0.100	0.000	0.000	0.000	0.000
178	A	180	LEU	0	-0.053	-0.012	22.913	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.008	-0.006	18.783	0.006	0.006	0.000	0.000	0.000	0.000
180	A	182	ALA	0	-0.013	-0.009	22.081	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	183	PHE	0	0.007	-0.006	16.453	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	TRP	0	-0.007	-0.032	21.980	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.852	-0.926	23.634	-0.045	-0.045	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.835	-0.906	24.492	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	187	ASN	0	0.012	0.002	25.898	0.008	0.008	0.000	0.000	0.000	0.000
186	A	188	ASN	0	0.047	-0.005	27.512	0.006	0.006	0.000	0.000	0.000	0.000
187	A	189	ILE	0	-0.020	-0.011	27.029	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.088	-0.050	28.013	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	ILE	0	-0.072	-0.059	30.438	0.002	0.002	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.839	-0.884	28.080	0.009	0.009	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.047	0.021	31.143	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.993	-1.007	34.092	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	195	THR	0	0.022	0.016	33.568	0.002	0.002	0.000	0.000	0.000	0.000
194	A	196	LYS	1	0.966	0.997	36.617	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	197	GLY	0	-0.057	-0.024	38.160	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	TRP	0	-0.063	-0.038	37.756	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	PHE	0	-0.020	-0.020	32.446	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.020	-0.013	36.835	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.881	-0.925	35.325	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	202	ASN	0	-0.005	-0.002	32.985	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	THR	0	0.043	0.011	29.488	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	PRO	0	0.038	0.004	28.033	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.944	-0.969	30.072	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.841	0.917	33.454	0.026	0.026	0.000	0.000	0.000	0.000
205	A	207	PHE	0	0.011	-0.013	29.438	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	ARG	1	0.845	0.918	26.689	0.011	0.011	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.016	0.009	32.028	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.058	-0.055	32.809	0.000	0.000	0.000	0.000	0.000	0.000
209	A	211	GLY	0	-0.016	-0.012	32.828	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	212	TRP	0	-0.026	-0.034	26.104	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.130	-0.070	22.227	0.007	0.007	0.000	0.000	0.000	0.000
212	A	214	VAL	0	-0.018	-0.016	25.181	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.005	0.007	18.866	0.005	0.005	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.844	-0.933	22.487	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	217	ASN	0	-0.065	-0.039	22.172	0.001	0.001	0.000	0.000	0.000	0.000
216	A	218	VAL	0	0.036	0.031	16.745	0.009	0.009	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.828	-0.918	16.968	0.050	0.050	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.002	-0.003	16.591	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	221	HIS	0	-0.015	-0.013	16.509	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.847	-0.920	12.398	0.175	0.175	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.007	-0.023	8.928	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	224	VAL	0	0.009	0.004	7.241	-0.066	-0.066	0.000	0.000	0.000	0.000
223	A	225	ALA	0	-0.033	-0.009	9.684	-0.036	-0.036	0.000	0.000	0.000	0.000
224	A	226	ILE	0	0.022	0.016	12.285	-0.026	-0.026	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.957	-0.979	6.174	-0.679	-0.679	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.900	0.941	10.485	-0.112	-0.112	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.056	0.042	12.533	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	ILE	0	0.011	0.007	12.580	0.006	0.006	0.000	0.000	0.000	0.000
229	A	231	ASN	0	-0.019	-0.015	9.756	-0.018	-0.018	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.871	-0.914	13.933	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	233	ALA	0	0.031	0.007	17.348	0.007	0.007	0.000	0.000	0.000	0.000
232	A	234	HIS	0	0.007	0.012	14.542	0.012	0.012	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.101	-0.033	18.039	0.007	0.007	0.000	0.000	0.000	0.000
234	A	236	GLN	0	-0.028	-0.006	19.687	0.016	0.016	0.000	0.000	0.000	0.000
235	A	237	GLN	0	-0.040	-0.038	22.605	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	238	GLN	0	-0.019	-0.014	25.731	0.003	0.003	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.951	0.992	27.011	0.035	0.035	0.000	0.000	0.000	0.000
238	A	240	PRO	0	0.020	0.047	25.727	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.041	0.003	20.977	0.007	0.007	0.000	0.000	0.000	0.000
240	A	242	LEU	0	-0.053	-0.018	23.787	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	243	ILE	0	0.011	-0.003	17.516	0.006	0.006	0.000	0.000	0.000	0.000
242	A	244	CYS	0	-0.045	-0.012	21.518	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	245	CYS	0	-0.049	-0.019	19.576	0.001	0.001	0.000	0.000	0.000	0.000
244	A	246	LYS	1	0.870	0.948	21.373	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.070	-0.054	20.623	0.005	0.005	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.041	0.026	22.892	0.004	0.004	0.000	0.000	0.000	0.000
247	A	249	ILE	0	-0.007	-0.005	24.341	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.027	-0.004	26.055	0.006	0.006	0.000	0.000	0.000	0.000
249	A	251	PHE	0	0.005	0.005	18.810	0.005	0.005	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.045	0.008	22.761	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.013	-0.001	23.312	0.003	0.003	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.038	0.016	26.577	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.906	-0.948	28.794	0.012	0.012	0.000	0.000	0.000	0.000
254	A	256	LYS	1	0.864	0.935	30.106	0.004	0.004	0.000	0.000	0.000	0.000
255	A	257	ALA	0	-0.024	-0.001	26.784	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.012	0.002	28.497	0.004	0.004	0.000	0.000	0.000	0.000
257	A	259	THR	0	0.025	0.007	30.056	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	260	ALA	0	0.020	0.008	32.076	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.030	-0.029	33.578	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	262	VAL	0	0.032	0.025	29.366	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	263	HIS	0	-0.005	-0.005	31.203	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	264	GLY	0	-0.037	-0.026	32.611	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.012	0.006	34.387	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.009	0.002	32.582	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.004	0.008	28.677	0.003	0.003	0.000	0.000	0.000	0.000
266	A	268	SER	0	0.003	0.007	32.777	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.839	-0.943	33.113	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	270	GLN	0	-0.042	-0.035	32.566	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.830	-0.924	31.471	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	272	ARG	1	0.785	0.896	25.173	0.034	0.034	0.000	0.000	0.000	0.000
271	A	273	ALA	0	-0.003	-0.013	27.510	0.000	0.000	0.000	0.000	0.000	0.000
272	A	274	SER	0	-0.052	-0.027	27.830	0.005	0.005	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.036	0.011	25.189	0.005	0.005	0.000	0.000	0.000	0.000
274	A	276	ALA	0	-0.031	-0.021	23.368	0.002	0.002	0.000	0.000	0.000	0.000
275	A	277	LYS	1	0.952	0.984	23.009	-0.043	-0.043	0.000	0.000	0.000	0.000
276	A	278	GLU	-1	-0.967	-0.977	22.860	0.060	0.060	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.097	-0.046	19.000	0.009	0.009	0.000	0.000	0.000	0.000
278	A	280	ASN	0	-0.098	-0.037	18.073	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	281	TRP	0	0.016	0.012	16.718	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	282	ASP	-1	-0.883	-0.949	20.129	0.017	0.017	0.000	0.000	0.000	0.000
281	A	283	TYR	0	-0.028	-0.001	17.423	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	284	GLN	0	-0.029	-0.018	23.371	0.004	0.004	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.001	-0.012	25.760	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.090	-0.064	25.471	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.903	-0.937	22.831	-0.054	-0.054	0.000	0.000	0.000	0.000
286	A	288	ILE	0	0.002	-0.003	18.128	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	289	PRO	0	0.045	0.049	16.687	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	GLN	0	0.007	-0.025	17.451	-0.037	-0.037	0.000	0.000	0.000	0.000
289	A	291	ASP	-1	-0.837	-0.931	12.980	-0.177	-0.177	0.000	0.000	0.000	0.000
290	A	292	VAL	0	0.008	0.013	12.730	-0.065	-0.065	0.000	0.000	0.000	0.000
291	A	293	TYR	0	-0.060	-0.077	13.585	-0.038	-0.038	0.000	0.000	0.000	0.000
292	A	294	LYS	1	0.884	0.947	11.869	0.216	0.216	0.000	0.000	0.000	0.000
293	A	295	TYR	0	-0.067	-0.035	5.660	-0.155	-0.155	0.000	0.000	0.000	0.000
294	A	296	TRP	0	-0.019	-0.031	10.430	-0.058	-0.058	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.891	-0.929	12.866	-0.207	-0.207	0.000	0.000	0.000	0.000
296	A	298	ALA	0	-0.029	-0.024	13.687	-0.035	-0.035	0.000	0.000	0.000	0.000
297	A	299	ARG	1	0.848	0.906	15.072	0.157	0.157	0.000	0.000	0.000	0.000
298	A	300	GLU	-1	-0.938	-0.955	14.683	-0.208	-0.208	0.000	0.000	0.000	0.000
299	A	301	LYS	1	0.962	0.966	10.889	0.396	0.396	0.000	0.000	0.000	0.000
300	A	302	GLY	0	0.031	0.013	14.192	0.007	0.007	0.000	0.000	0.000	0.000
301	A	303	GLN	0	0.013	0.011	17.250	0.025	0.025	0.000	0.000	0.000	0.000
302	A	304	ALA	0	-0.009	0.001	15.641	0.013	0.013	0.000	0.000	0.000	0.000
303	A	305	LEU	0	-0.054	-0.026	14.595	0.007	0.007	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.795	-0.880	17.772	-0.117	-0.117	0.000	0.000	0.000	0.000
305	A	307	ALA	0	-0.007	-0.007	20.760	0.013	0.013	0.000	0.000	0.000	0.000
306	A	308	ASN	0	-0.040	-0.026	18.996	0.013	0.013	0.000	0.000	0.000	0.000
307	A	309	TRP	0	-0.023	-0.031	21.001	0.010	0.010	0.000	0.000	0.000	0.000
308	A	310	GLN	0	-0.018	-0.009	23.176	0.008	0.008	0.000	0.000	0.000	0.000
309	A	311	GLY	0	-0.022	-0.007	24.745	0.009	0.009	0.000	0.000	0.000	0.000
310	A	312	GLN	0	-0.002	-0.004	24.552	0.006	0.006	0.000	0.000	0.000	0.000
311	A	313	ARG	1	0.882	0.933	27.260	0.088	0.088	0.000	0.000	0.000	0.000
312	A	314	ASN	0	-0.022	-0.039	29.145	0.009	0.009	0.000	0.000	0.000	0.000
313	A	315	LEU	0	-0.011	0.005	28.266	0.005	0.005	0.000	0.000	0.000	0.000
314	A	316	PHE	0	0.019	0.023	31.833	0.004	0.004	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.923	0.972	33.053	0.074	0.074	0.000	0.000	0.000	0.000
316	A	318	ASP	-1	-0.934	-0.956	35.976	-0.051	-0.051	0.000	0.000	0.000	0.000
317	A	319	SER	0	-0.057	-0.027	36.641	0.003	0.003	0.000	0.000	0.000	0.000
318	A	320	PRO	0	0.014	-0.019	38.989	0.000	0.000	0.000	0.000	0.000	0.000
319	A	321	LYS	1	0.889	0.946	38.641	0.052	0.052	0.000	0.000	0.000	0.000
320	A	322	PHE	0	0.000	0.017	35.050	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	323	ASP	-1	-0.830	-0.925	38.470	-0.049	-0.049	0.000	0.000	0.000	0.000
322	A	324	GLU	-1	-0.923	-0.941	40.630	-0.048	-0.048	0.000	0.000	0.000	0.000
323	A	325	PHE	0	-0.011	-0.002	31.308	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	326	GLU	-1	-0.822	-0.903	35.490	-0.069	-0.069	0.000	0.000	0.000	0.000
325	A	327	ARG	1	0.778	0.866	37.998	0.045	0.045	0.000	0.000	0.000	0.000
326	A	328	VAL	0	-0.027	-0.009	37.426	0.000	0.000	0.000	0.000	0.000	0.000
327	A	329	LEU	0	-0.039	-0.023	33.069	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	330	SER	0	-0.077	-0.034	36.675	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	LYS	1	0.871	0.942	38.723	0.053	0.053	0.000	0.000	0.000	0.000
330	A	332	GLU	-1	-0.915	-0.945	41.152	-0.041	-0.041	0.000	0.000	0.000	0.000
331	A	333	LEU	0	0.001	-0.006	44.340	0.000	0.000	0.000	0.000	0.000	0.000
332	A	334	PRO	0	0.010	0.009	46.949	0.000	0.000	0.000	0.000	0.000	0.000
333	A	335	VAL	0	0.037	0.007	48.498	0.001	0.001	0.000	0.000	0.000	0.000
334	A	336	GLY	0	-0.016	-0.007	51.350	0.001	0.001	0.000	0.000	0.000	0.000
335	A	337	LEU	0	0.008	0.008	50.584	0.001	0.001	0.000	0.000	0.000	0.000
336	A	338	GLU	-1	-0.869	-0.947	53.460	-0.027	-0.027	0.000	0.000	0.000	0.000
337	A	339	SER	0	-0.001	-0.004	56.242	0.001	0.001	0.000	0.000	0.000	0.000
338	A	340	ALA	0	0.025	0.028	55.857	0.001	0.001	0.000	0.000	0.000	0.000
339	A	341	ILE	0	-0.009	-0.015	54.313	0.001	0.001	0.000	0.000	0.000	0.000
340	A	342	ASN	0	-0.031	-0.026	58.443	0.001	0.001	0.000	0.000	0.000	0.000
341	A	343	ASP	-1	-0.892	-0.936	61.249	-0.022	-0.022	0.000	0.000	0.000	0.000
342	A	344	TYR	0	-0.039	-0.026	60.134	0.001	0.001	0.000	0.000	0.000	0.000
343	A	345	ILE	0	0.005	-0.019	60.923	0.001	0.001	0.000	0.000	0.000	0.000
344	A	346	ALA	0	0.025	0.014	64.090	0.001	0.001	0.000	0.000	0.000	0.000
345	A	347	SER	0	-0.037	-0.019	65.187	0.001	0.001	0.000	0.000	0.000	0.000
346	A	348	GLN	0	0.005	0.007	64.232	0.001	0.001	0.000	0.000	0.000	0.000
347	A	349	LEU	0	-0.032	-0.012	67.272	0.001	0.001	0.000	0.000	0.000	0.000
348	A	350	SER	0	-0.058	-0.014	70.084	0.001	0.001	0.000	0.000	0.000	0.000
349	A	351	ASN	0	-0.055	-0.022	70.158	0.001	0.001	0.000	0.000	0.000	0.000
350	A	352	PRO	0	0.036	0.030	69.809	0.000	0.000	0.000	0.000	0.000	0.000
351	A	353	VAL	0	-0.016	-0.007	66.466	0.000	0.000	0.000	0.000	0.000	0.000
352	A	354	LYS	1	0.946	0.981	69.000	0.014	0.014	0.000	0.000	0.000	0.000
353	A	355	VAL	0	-0.032	-0.019	64.277	0.000	0.000	0.000	0.000	0.000	0.000
354	A	356	ALA	0	0.022	0.033	62.825	0.000	0.000	0.000	0.000	0.000	0.000
355	A	357	THR	0	0.057	0.026	60.521	0.000	0.000	0.000	0.000	0.000	0.000
356	A	358	ARG	1	0.954	0.998	57.797	0.018	0.018	0.000	0.000	0.000	0.000
357	A	359	LYS	1	0.940	0.973	57.875	0.020	0.020	0.000	0.000	0.000	0.000
358	A	360	ALA	0	0.010	-0.004	59.697	0.000	0.000	0.000	0.000	0.000	0.000
359	A	361	SER	0	0.046	0.024	54.346	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	362	GLN	0	-0.023	0.008	54.802	0.000	0.000	0.000	0.000	0.000	0.000
361	A	363	MET	0	-0.091	-0.046	55.943	0.000	0.000	0.000	0.000	0.000	0.000
362	A	364	VAL	0	0.021	0.022	54.476	0.000	0.000	0.000	0.000	0.000	0.000
363	A	365	LEU	0	0.008	-0.002	50.126	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	366	GLU	-1	-0.802	-0.841	52.376	-0.027	-0.027	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.030	-0.013	53.919	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	368	LEU	0	-0.002	-0.007	50.451	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	369	CYS	0	-0.009	-0.010	48.608	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	370	LYS	1	0.941	0.996	48.758	0.027	0.027	0.000	0.000	0.000	0.000
369	A	371	ASN	0	-0.074	-0.051	50.294	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	372	MET	0	-0.065	-0.022	46.263	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	373	PRO	0	0.020	0.026	42.587	0.000	0.000	0.000	0.000	0.000	0.000
372	A	374	GLU	-1	-0.755	-0.871	40.919	-0.045	-0.045	0.000	0.000	0.000	0.000
373	A	375	MET	0	-0.083	-0.029	41.501	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	376	PHE	0	0.012	0.015	39.231	0.000	0.000	0.000	0.000	0.000	0.000
375	A	377	GLY	0	0.029	0.008	42.533	0.000	0.000	0.000	0.000	0.000	0.000
376	A	378	GLY	0	0.056	0.007	43.801	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	379	SER	0	-0.057	-0.024	45.209	0.001	0.001	0.000	0.000	0.000	0.000
378	A	380	ALA	0	0.029	0.020	45.642	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	381	ASP	-1	-0.810	-0.900	46.880	-0.023	-0.023	0.000	0.000	0.000	0.000
380	A	382	LEU	0	0.011	-0.001	48.269	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	383	THR	0	-0.043	-0.022	50.613	0.000	0.000	0.000	0.000	0.000	0.000
382	A	384	GLY	0	0.000	-0.010	52.509	0.001	0.001	0.000	0.000	0.000	0.000
383	A	385	SER	0	-0.029	-0.002	50.320	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	386	ASN	0	-0.051	-0.040	51.479	0.001	0.001	0.000	0.000	0.000	0.000
385	A	387	ASN	0	-0.063	-0.047	54.270	0.000	0.000	0.000	0.000	0.000	0.000
386	A	388	THR	0	0.087	0.064	49.286	0.000	0.000	0.000	0.000	0.000	0.000
387	A	389	ASN	0	0.013	0.023	50.132	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	390	TRP	0	0.053	0.011	47.810	0.002	0.002	0.000	0.000	0.000	0.000
389	A	391	SER	0	-0.095	-0.111	52.020	0.000	0.000	0.000	0.000	0.000	0.000
390	A	392	GLY	0	0.013	0.007	50.536	0.000	0.000	0.000	0.000	0.000	0.000
391	A	393	SER	0	-0.055	-0.020	47.770	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	394	VAL	0	0.017	0.023	43.570	0.002	0.002	0.000	0.000	0.000	0.000
393	A	395	TRP	0	-0.036	-0.025	44.056	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	396	LEU	0	0.063	0.020	36.288	0.000	0.000	0.000	0.000	0.000	0.000
395	A	397	ASN	0	-0.046	-0.038	39.892	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	398	ASN	0	-0.013	0.001	41.712	0.001	0.001	0.000	0.000	0.000	0.000
397	A	399	THR	0	-0.040	-0.018	41.641	0.001	0.001	0.000	0.000	0.000	0.000
398	A	400	GLN	0	0.014	0.005	34.110	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	401	GLU	-1	-0.941	-0.982	38.540	-0.045	-0.045	0.000	0.000	0.000	0.000
400	A	402	GLY	0	0.049	0.039	39.810	0.002	0.002	0.000	0.000	0.000	0.000
401	A	403	ALA	0	-0.052	-0.016	39.345	0.002	0.002	0.000	0.000	0.000	0.000
402	A	404	ASN	0	-0.003	-0.008	40.634	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	405	TYR	0	-0.017	-0.037	42.749	0.001	0.001	0.000	0.000	0.000	0.000
404	A	406	LEU	0	-0.015	0.001	38.447	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	407	SER	0	-0.008	0.004	42.523	0.001	0.001	0.000	0.000	0.000	0.000
406	A	408	TYR	0	0.050	0.004	38.940	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	409	GLY	0	0.003	0.012	42.351	0.000	0.000	0.000	0.000	0.000	0.000
408	A	410	VAL	0	-0.008	-0.002	44.825	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	411	ARG	1	0.888	0.943	40.030	0.031	0.031	0.000	0.000	0.000	0.000
410	A	412	GLU	-1	-0.844	-0.923	42.909	-0.027	-0.027	0.000	0.000	0.000	0.000
411	A	413	PHE	0	-0.024	-0.022	40.800	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	414	GLY	0	0.042	0.012	38.699	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	415	MET	0	-0.044	-0.005	38.690	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	416	ALA	0	0.002	0.003	40.224	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	417	ALA	0	-0.008	-0.013	36.695	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	418	ILE	0	0.010	0.013	35.014	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	419	MET	0	-0.022	-0.004	36.091	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	420	ASN	0	-0.010	-0.016	36.867	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	421	GLY	0	0.017	0.016	33.344	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	422	LEU	0	-0.012	-0.016	33.347	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	423	SER	0	-0.068	-0.051	35.389	0.000	0.000	0.000	0.000	0.000	0.000
422	A	424	LEU	0	-0.052	-0.026	32.496	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	425	TYR	0	-0.098	-0.051	27.757	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	426	GLY	0	0.060	0.031	31.695	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	427	GLY	0	0.021	-0.002	34.447	0.000	0.000	0.000	0.000	0.000	0.000
426	A	428	ILE	0	-0.029	-0.011	34.734	0.003	0.003	0.000	0.000	0.000	0.000
427	A	429	LYS	1	0.901	0.955	38.549	0.044	0.044	0.000	0.000	0.000	0.000
428	A	430	PRO	0	0.001	0.012	39.316	0.002	0.002	0.000	0.000	0.000	0.000
429	A	431	TYR	0	-0.030	-0.021	41.936	0.001	0.001	0.000	0.000	0.000	0.000
430	A	432	GLY	0	0.037	-0.001	44.843	0.000	0.000	0.000	0.000	0.000	0.000
431	A	433	GLY	0	-0.037	-0.014	46.078	0.000	0.000	0.000	0.000	0.000	0.000
432	A	434	THR	0	0.049	0.019	48.660	0.000	0.000	0.000	0.000	0.000	0.000
433	A	435	PHE	0	-0.001	0.004	50.678	0.000	0.000	0.000	0.000	0.000	0.000
434	A	436	LEU	0	0.042	0.001	52.831	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	437	VAL	0	0.026	0.036	53.705	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	438	PHE	0	0.048	0.022	49.977	0.000	0.000	0.000	0.000	0.000	0.000
437	A	439	SER	0	-0.059	-0.048	49.256	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	440	ASP	-1	-0.859	-0.938	49.067	-0.022	-0.022	0.000	0.000	0.000	0.000
439	A	441	TYR	0	-0.055	-0.022	46.597	0.000	0.000	0.000	0.000	0.000	0.000
440	A	442	SER	0	-0.005	-0.006	44.421	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	443	ARG	1	0.929	0.965	44.611	0.023	0.023	0.000	0.000	0.000	0.000
442	A	444	ASN	0	-0.028	-0.029	41.263	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	445	ALA	0	0.095	0.056	40.549	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	446	ILE	0	0.025	0.021	41.646	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	447	ARG	1	0.946	0.984	43.363	0.033	0.033	0.000	0.000	0.000	0.000
446	A	448	MET	0	-0.039	-0.014	36.979	0.000	0.000	0.000	0.000	0.000	0.000
447	A	449	SER	0	0.007	0.007	40.031	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	450	ALA	0	0.008	0.006	41.522	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	451	LEU	0	-0.046	-0.031	39.250	0.000	0.000	0.000	0.000	0.000	0.000
450	A	452	MET	0	-0.046	0.001	35.851	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	453	LYS	1	0.928	0.972	38.889	0.044	0.044	0.000	0.000	0.000	0.000
452	A	454	GLN	0	0.044	0.032	37.388	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	455	PRO	0	-0.034	-0.005	40.789	0.002	0.002	0.000	0.000	0.000	0.000
454	A	456	VAL	0	0.023	0.009	40.815	0.000	0.000	0.000	0.000	0.000	0.000
455	A	457	VAL	0	-0.034	-0.018	43.574	0.002	0.002	0.000	0.000	0.000	0.000
456	A	458	HIS	0	0.029	0.006	43.328	0.001	0.001	0.000	0.000	0.000	0.000
457	A	459	VAL	0	-0.026	-0.017	47.983	0.001	0.001	0.000	0.000	0.000	0.000
458	A	460	MET	0	0.018	0.018	48.927	0.000	0.000	0.000	0.000	0.000	0.000
459	A	461	SER	0	-0.004	0.020	53.261	0.001	0.001	0.000	0.000	0.000	0.000
460	A	462	HIS	0	-0.044	-0.056	56.240	0.001	0.001	0.000	0.000	0.000	0.000
461	A	463	ASP	-1	-0.758	-0.900	58.783	-0.019	-0.019	0.000	0.000	0.000	0.000
462	A	464	SER	0	0.063	0.047	59.754	0.000	0.000	0.000	0.000	0.000	0.000
463	A	465	ILE	0	0.061	0.014	62.904	0.000	0.000	0.000	0.000	0.000	0.000
464	A	466	GLY	0	-0.029	-0.014	65.707	0.000	0.000	0.000	0.000	0.000	0.000
465	A	467	LEU	0	-0.092	-0.051	60.565	0.000	0.000	0.000	0.000	0.000	0.000
466	A	468	GLY	0	-0.024	-0.016	64.326	0.000	0.000	0.000	0.000	0.000	0.000
467	A	469	GLU	-1	-0.838	-0.946	66.355	-0.013	-0.013	0.000	0.000	0.000	0.000
468	A	470	ASP	-1	-0.914	-0.935	60.822	-0.015	-0.015	0.000	0.000	0.000	0.000
469	A	471	GLY	0	-0.035	-0.014	63.080	0.000	0.000	0.000	0.000	0.000	0.000
470	A	472	PRO	0	-0.034	-0.017	62.855	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	473	THR	0	-0.005	-0.010	58.612	0.000	0.000	0.000	0.000	0.000	0.000
472	A	474	HIS	0	0.035	0.015	56.782	0.000	0.000	0.000	0.000	0.000	0.000
473	A	475	GLN	0	-0.073	-0.029	59.180	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	476	PRO	0	-0.032	0.003	57.934	0.000	0.000	0.000	0.000	0.000	0.000
475	A	477	ILE	0	-0.005	0.002	59.925	0.001	0.001	0.000	0.000	0.000	0.000
476	A	478	GLU	-1	-0.847	-0.944	57.440	-0.018	-0.018	0.000	0.000	0.000	0.000
477	A	479	HIS	0	0.012	0.011	54.267	0.000	0.000	0.000	0.000	0.000	0.000
478	A	480	VAL	0	0.066	0.032	55.816	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	481	PRO	0	0.016	0.003	56.875	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	482	SER	0	0.011	0.002	54.639	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	483	LEU	0	-0.011	-0.016	50.576	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	484	ARG	1	0.851	0.909	52.705	0.020	0.020	0.000	0.000	0.000	0.000
483	A	485	LEU	0	-0.062	-0.013	54.047	0.000	0.000	0.000	0.000	0.000	0.000
484	A	486	ILE	0	-0.075	-0.018	47.664	0.000	0.000	0.000	0.000	0.000	0.000
485	A	487	PRO	0	-0.027	-0.027	47.888	0.000	0.000	0.000	0.000	0.000	0.000
486	A	488	ASN	0	-0.042	-0.019	44.807	0.000	0.000	0.000	0.000	0.000	0.000
487	A	489	LEU	0	0.057	0.022	47.419	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	490	SER	0	-0.046	-0.007	49.689	0.002	0.002	0.000	0.000	0.000	0.000
489	A	491	VAL	0	-0.009	-0.011	52.321	0.000	0.000	0.000	0.000	0.000	0.000
490	A	492	TRP	0	0.014	0.004	53.518	0.002	0.002	0.000	0.000	0.000	0.000
491	A	493	ARG	1	0.759	0.869	56.662	0.019	0.019	0.000	0.000	0.000	0.000
492	A	494	PRO	0	0.003	0.006	58.345	0.001	0.001	0.000	0.000	0.000	0.000
493	A	495	ALA	0	-0.001	-0.013	61.340	0.000	0.000	0.000	0.000	0.000	0.000
494	A	496	ASP	-1	-0.759	-0.869	64.155	-0.018	-0.018	0.000	0.000	0.000	0.000
495	A	497	THR	0	-0.001	-0.025	62.614	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	498	ILE	0	0.045	0.032	61.887	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	499	GLU	-1	-0.743	-0.840	61.815	-0.021	-0.021	0.000	0.000	0.000	0.000
498	A	500	THR	0	-0.040	-0.031	57.671	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	501	MET	0	-0.002	0.016	55.530	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	502	ILE	0	-0.016	-0.004	57.044	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	503	ALA	0	0.037	0.018	56.209	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	504	TRP	0	0.015	-0.015	48.991	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	505	LYS	1	0.891	0.965	52.177	0.027	0.027	0.000	0.000	0.000	0.000
504	A	506	GLU	-1	-0.927	-0.984	52.330	-0.030	-0.030	0.000	0.000	0.000	0.000
505	A	507	ALA	0	-0.037	-0.010	49.970	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	508	VAL	0	-0.021	-0.019	47.752	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	509	LYS	1	0.925	0.957	47.373	0.030	0.030	0.000	0.000	0.000	0.000
508	A	510	SER	0	-0.042	0.004	47.789	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	511	LYS	1	0.882	0.934	43.424	0.043	0.043	0.000	0.000	0.000	0.000
510	A	512	ASP	-1	-0.859	-0.930	42.579	-0.049	-0.049	0.000	0.000	0.000	0.000
511	A	513	THR	0	-0.058	-0.032	44.230	0.000	0.000	0.000	0.000	0.000	0.000
512	A	514	PRO	0	0.027	0.042	44.350	0.001	0.001	0.000	0.000	0.000	0.000
513	A	515	SER	0	-0.024	-0.018	46.339	0.002	0.002	0.000	0.000	0.000	0.000
514	A	516	VAL	0	-0.006	-0.001	48.884	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	517	MET	0	-0.014	-0.001	51.400	0.001	0.001	0.000	0.000	0.000	0.000
516	A	518	VAL	0	-0.030	-0.015	53.743	0.000	0.000	0.000	0.000	0.000	0.000
517	A	519	LEU	0	-0.024	-0.021	55.105	0.001	0.001	0.000	0.000	0.000	0.000
518	A	520	THR	0	0.018	0.005	58.530	0.000	0.000	0.000	0.000	0.000	0.000
519	A	521	ARG	1	0.905	0.949	61.155	0.015	0.015	0.000	0.000	0.000	0.000
520	A	522	GLN	0	0.065	0.028	62.574	0.000	0.000	0.000	0.000	0.000	0.000
521	A	523	ASN	0	-0.015	-0.021	65.781	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	524	LEU	0	-0.009	0.007	65.336	0.001	0.001	0.000	0.000	0.000	0.000
523	A	525	MET	0	-0.092	-0.051	68.807	0.000	0.000	0.000	0.000	0.000	0.000
524	A	526	PRO	0	0.023	0.007	69.173	0.000	0.000	0.000	0.000	0.000	0.000
525	A	527	VAL	0	-0.070	-0.052	68.478	0.001	0.001	0.000	0.000	0.000	0.000
526	A	528	VAL	0	-0.029	-0.008	66.215	0.000	0.000	0.000	0.000	0.000	0.000
527	A	529	GLN	0	-0.015	-0.015	69.638	0.000	0.000	0.000	0.000	0.000	0.000
528	A	530	THR	0	-0.046	0.000	71.103	0.000	0.000	0.000	0.000	0.000	0.000
529	A	531	GLN	0	0.094	0.030	65.000	0.000	0.000	0.000	0.000	0.000	0.000
530	A	532	HIS	0	0.005	-0.017	67.652	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	533	GLN	0	0.015	-0.002	68.159	0.000	0.000	0.000	0.000	0.000	0.000
532	A	534	VAL	0	0.035	0.028	63.081	0.000	0.000	0.000	0.000	0.000	0.000
533	A	535	ALA	0	0.018	0.008	62.628	-0.001	-0.001	0.000	0.000	0.000	0.000
534	A	536	ASN	0	0.011	-0.011	62.783	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	537	ILE	0	-0.007	0.016	61.223	0.000	0.000	0.000	0.000	0.000	0.000
536	A	538	ALA	0	0.014	0.007	58.407	0.000	0.000	0.000	0.000	0.000	0.000
537	A	539	ARG	1	0.843	0.940	58.914	0.021	0.021	0.000	0.000	0.000	0.000
538	A	540	GLY	0	0.035	0.016	60.403	0.000	0.000	0.000	0.000	0.000	0.000
539	A	541	GLY	0	-0.002	-0.012	61.012	0.000	0.000	0.000	0.000	0.000	0.000
540	A	542	TYR	0	-0.067	-0.039	64.767	0.000	0.000	0.000	0.000	0.000	0.000
541	A	543	LEU	0	0.008	0.016	67.829	0.000	0.000	0.000	0.000	0.000	0.000
542	A	544	VAL	0	-0.009	-0.005	69.884	0.000	0.000	0.000	0.000	0.000	0.000
543	A	545	LYS	1	0.874	0.939	72.301	0.014	0.014	0.000	0.000	0.000	0.000
544	A	546	ASP	-1	-0.889	-0.942	75.228	-0.015	-0.015	0.000	0.000	0.000	0.000
545	A	547	ASN	0	-0.029	-0.034	77.094	0.000	0.000	0.000	0.000	0.000	0.000
546	A	548	PRO	0	0.049	0.019	80.777	0.000	0.000	0.000	0.000	0.000	0.000
547	A	549	ASP	-1	-0.940	-0.960	82.377	-0.012	-0.012	0.000	0.000	0.000	0.000
548	A	550	ALA	0	-0.082	-0.045	80.241	0.000	0.000	0.000	0.000	0.000	0.000
549	A	551	LYS	1	0.928	0.951	82.199	0.011	0.011	0.000	0.000	0.000	0.000
550	A	552	LEU	0	0.023	0.018	78.170	0.000	0.000	0.000	0.000	0.000	0.000
551	A	553	THR	0	-0.014	-0.005	73.502	0.000	0.000	0.000	0.000	0.000	0.000
552	A	554	ILE	0	-0.019	-0.005	73.413	0.000	0.000	0.000	0.000	0.000	0.000
553	A	555	VAL	0	-0.001	0.001	68.362	0.000	0.000	0.000	0.000	0.000	0.000
554	A	556	ALA	0	0.003	0.007	68.648	0.000	0.000	0.000	0.000	0.000	0.000
555	A	557	THR	0	0.019	-0.022	63.352	0.000	0.000	0.000	0.000	0.000	0.000
556	A	558	GLY	0	0.082	0.046	63.786	0.000	0.000	0.000	0.000	0.000	0.000
557	A	559	SER	0	-0.036	-0.067	64.403	0.000	0.000	0.000	0.000	0.000	0.000
558	A	560	GLU	-1	-0.778	-0.849	66.782	-0.016	-0.016	0.000	0.000	0.000	0.000
559	A	561	VAL	0	0.013	0.008	67.374	0.001	0.001	0.000	0.000	0.000	0.000
560	A	562	GLU	-1	-0.849	-0.933	70.084	-0.015	-0.015	0.000	0.000	0.000	0.000
561	A	563	LEU	0	-0.032	-0.014	72.089	0.001	0.001	0.000	0.000	0.000	0.000
562	A	564	ALA	0	0.047	0.015	73.064	0.001	0.001	0.000	0.000	0.000	0.000
563	A	565	VAL	0	-0.021	-0.002	73.613	0.000	0.000	0.000	0.000	0.000	0.000
564	A	566	LYS	1	0.931	0.969	75.136	0.014	0.014	0.000	0.000	0.000	0.000
565	A	567	VAL	0	0.049	0.024	77.934	0.000	0.000	0.000	0.000	0.000	0.000
566	A	568	ALA	0	0.004	-0.002	78.462	0.000	0.000	0.000	0.000	0.000	0.000
567	A	569	ASN	0	-0.019	-0.015	79.556	0.000	0.000	0.000	0.000	0.000	0.000
568	A	570	GLU	-1	-0.874	-0.948	82.215	-0.011	-0.011	0.000	0.000	0.000	0.000
569	A	571	PHE	0	-0.076	-0.044	82.750	0.000	0.000	0.000	0.000	0.000	0.000
570	A	572	GLU	-1	-0.806	-0.885	84.076	-0.012	-0.012	0.000	0.000	0.000	0.000
571	A	573	LYS	1	0.828	0.924	85.898	0.011	0.011	0.000	0.000	0.000	0.000
572	A	574	LYS	1	0.860	0.942	86.778	0.011	0.011	0.000	0.000	0.000	0.000
573	A	575	GLY	0	0.005	0.016	89.460	0.000	0.000	0.000	0.000	0.000	0.000
574	A	576	ILE	0	-0.061	-0.028	85.027	0.000	0.000	0.000	0.000	0.000	0.000
575	A	577	LYS	1	0.877	0.937	83.302	0.012	0.012	0.000	0.000	0.000	0.000
576	A	578	LEU	0	0.005	0.008	79.396	0.000	0.000	0.000	0.000	0.000	0.000
577	A	579	ASN	0	0.068	0.038	75.718	0.000	0.000	0.000	0.000	0.000	0.000
578	A	580	VAL	0	-0.034	-0.017	72.355	0.000	0.000	0.000	0.000	0.000	0.000
579	A	581	ALA	0	0.013	0.013	69.640	0.000	0.000	0.000	0.000	0.000	0.000
580	A	582	SER	0	-0.045	-0.032	66.175	0.000	0.000	0.000	0.000	0.000	0.000
581	A	583	ILE	0	-0.002	-0.026	62.615	0.000	0.000	0.000	0.000	0.000	0.000
582	A	584	PRO	0	-0.016	0.007	60.699	0.000	0.000	0.000	0.000	0.000	0.000
583	A	585	CYS	0	0.020	0.030	56.340	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	586	VAL	0	0.034	0.010	59.073	0.000	0.000	0.000	0.000	0.000	0.000
585	A	587	GLU	-1	-0.803	-0.910	53.973	-0.025	-0.025	0.000	0.000	0.000	0.000
586	A	588	VAL	0	0.046	0.019	55.354	0.000	0.000	0.000	0.000	0.000	0.000
587	A	589	PHE	0	-0.006	0.017	57.562	0.000	0.000	0.000	0.000	0.000	0.000
588	A	590	ALA	0	-0.047	-0.029	58.691	0.000	0.000	0.000	0.000	0.000	0.000
589	A	591	THR	0	-0.060	-0.038	55.599	0.000	0.000	0.000	0.000	0.000	0.000
590	A	592	GLN	0	0.001	0.021	59.011	0.000	0.000	0.000	0.000	0.000	0.000
591	A	593	ALA	0	0.028	0.008	61.978	0.000	0.000	0.000	0.000	0.000	0.000
592	A	594	HIS	0	0.027	-0.008	63.906	0.000	0.000	0.000	0.000	0.000	0.000
593	A	595	GLU	-1	-0.927	-0.956	67.131	-0.017	-0.017	0.000	0.000	0.000	0.000
594	A	596	TYR	0	-0.002	-0.029	65.408	0.000	0.000	0.000	0.000	0.000	0.000
595	A	597	LYS	1	0.878	0.941	62.778	0.021	0.021	0.000	0.000	0.000	0.000
596	A	598	LYS	1	0.927	0.965	67.833	0.017	0.017	0.000	0.000	0.000	0.000
597	A	599	THR	0	-0.053	-0.012	70.527	0.000	0.000	0.000	0.000	0.000	0.000
598	A	600	VAL	0	-0.027	-0.007	67.894	0.000	0.000	0.000	0.000	0.000	0.000
599	A	601	ILE	0	-0.010	-0.014	68.237	0.000	0.000	0.000	0.000	0.000	0.000
600	A	602	LYS	1	0.951	0.980	72.121	0.014	0.014	0.000	0.000	0.000	0.000
601	A	603	ASP	-1	-0.836	-0.946	74.233	-0.015	-0.015	0.000	0.000	0.000	0.000
602	A	604	ASP	-1	-0.936	-0.973	75.922	-0.013	-0.013	0.000	0.000	0.000	0.000
603	A	605	ILE	0	-0.055	-0.012	78.265	0.000	0.000	0.000	0.000	0.000	0.000
604	A	606	PRO	0	0.006	0.011	77.914	0.000	0.000	0.000	0.000	0.000	0.000
605	A	607	ALA	0	0.012	0.000	73.628	0.000	0.000	0.000	0.000	0.000	0.000
606	A	608	VAL	0	0.009	0.003	74.860	0.000	0.000	0.000	0.000	0.000	0.000
607	A	609	PHE	0	-0.024	-0.009	68.649	0.000	0.000	0.000	0.000	0.000	0.000
608	A	610	VAL	0	0.014	0.000	70.489	0.000	0.000	0.000	0.000	0.000	0.000
609	A	611	GLU	-1	-0.716	-0.830	63.248	-0.020	-0.020	0.000	0.000	0.000	0.000
610	A	612	MET	0	-0.096	-0.037	66.140	0.001	0.001	0.000	0.000	0.000	0.000
611	A	613	ALA	0	0.023	0.015	62.249	0.000	0.000	0.000	0.000	0.000	0.000
612	A	614	GLN	0	-0.012	-0.004	62.624	0.000	0.000	0.000	0.000	0.000	0.000
613	A	615	PRO	0	-0.017	-0.002	63.661	-0.001	-0.001	0.000	0.000	0.000	0.000
614	A	616	ASP	-1	-0.752	-0.869	64.345	-0.015	-0.015	0.000	0.000	0.000	0.000
615	A	617	MET	0	-0.060	-0.028	58.127	0.000	0.000	0.000	0.000	0.000	0.000
616	A	618	TRP	0	-0.051	-0.034	63.659	0.000	0.000	0.000	0.000	0.000	0.000
617	A	619	TYR	0	0.020	0.016	66.522	0.000	0.000	0.000	0.000	0.000	0.000
618	A	620	LYS	1	0.905	0.965	60.403	0.021	0.021	0.000	0.000	0.000	0.000
619	A	621	TYR	0	-0.058	-0.044	61.702	0.000	0.000	0.000	0.000	0.000	0.000
620	A	622	MET	0	-0.027	0.022	68.213	0.000	0.000	0.000	0.000	0.000	0.000
621	A	623	PRO	0	0.009	0.021	71.799	0.000	0.000	0.000	0.000	0.000	0.000
622	A	624	LYS	1	0.916	0.949	74.177	0.014	0.014	0.000	0.000	0.000	0.000
623	A	625	ALA	0	-0.039	0.001	76.582	0.000	0.000	0.000	0.000	0.000	0.000
624	A	626	GLY	0	-0.034	0.002	76.979	0.000	0.000	0.000	0.000	0.000	0.000
625	A	627	GLY	0	0.037	-0.002	76.702	0.000	0.000	0.000	0.000	0.000	0.000
626	A	628	GLU	-1	-0.829	-0.886	74.890	-0.012	-0.012	0.000	0.000	0.000	0.000
627	A	629	VAL	0	0.001	-0.001	69.697	0.000	0.000	0.000	0.000	0.000	0.000
628	A	630	LYS	1	0.866	0.944	71.670	0.013	0.013	0.000	0.000	0.000	0.000
629	A	631	GLY	0	0.063	0.006	68.464	0.000	0.000	0.000	0.000	0.000	0.000
630	A	632	ILE	0	-0.092	-0.045	66.676	0.001	0.001	0.000	0.000	0.000	0.000
631	A	633	TYR	0	-0.031	-0.045	66.493	0.000	0.000	0.000	0.000	0.000	0.000
632	A	634	SER	0	-0.047	-0.010	66.971	0.000	0.000	0.000	0.000	0.000	0.000
633	A	635	PHE	0	0.046	0.014	60.808	0.000	0.000	0.000	0.000	0.000	0.000
634	A	636	GLY	0	0.031	0.013	65.054	0.000	0.000	0.000	0.000	0.000	0.000
635	A	637	GLU	-1	-0.917	-0.974	66.917	-0.011	-0.011	0.000	0.000	0.000	0.000
636	A	638	SER	0	-0.047	-0.034	67.125	0.000	0.000	0.000	0.000	0.000	0.000
637	A	639	ALA	0	0.001	-0.001	68.454	0.001	0.001	0.000	0.000	0.000	0.000
638	A	640	PRO	0	0.063	0.036	69.702	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	641	ALA	0	0.027	0.013	68.913	0.000	0.000	0.000	0.000	0.000	0.000
640	A	642	GLU	-1	-0.944	-0.971	70.583	-0.011	-0.011	0.000	0.000	0.000	0.000
641	A	643	ASP	-1	-0.889	-0.952	74.185	-0.010	-0.010	0.000	0.000	0.000	0.000
642	A	644	LEU	0	-0.032	-0.010	68.353	0.000	0.000	0.000	0.000	0.000	0.000
643	A	645	PHE	0	-0.002	-0.002	68.898	0.000	0.000	0.000	0.000	0.000	0.000
644	A	646	LYS	1	0.925	0.958	73.444	0.011	0.011	0.000	0.000	0.000	0.000
645	A	647	ARG	1	0.895	0.975	72.770	0.011	0.011	0.000	0.000	0.000	0.000
646	A	648	PHE	0	0.009	-0.008	70.138	0.000	0.000	0.000	0.000	0.000	0.000
647	A	649	GLY	0	-0.004	0.010	73.612	0.000	0.000	0.000	0.000	0.000	0.000
648	A	650	PHE	0	0.003	0.005	69.900	0.000	0.000	0.000	0.000	0.000	0.000
649	A	651	THR	0	0.044	0.022	74.225	0.000	0.000	0.000	0.000	0.000	0.000
650	A	652	VAL	0	0.067	0.022	77.400	0.000	0.000	0.000	0.000	0.000	0.000
651	A	653	GLU	-1	-0.877	-0.943	79.427	-0.011	-0.011	0.000	0.000	0.000	0.000
652	A	654	ASN	0	-0.063	-0.032	77.217	0.000	0.000	0.000	0.000	0.000	0.000
653	A	655	ILE	0	0.011	0.006	74.815	0.000	0.000	0.000	0.000	0.000	0.000
654	A	656	SER	0	-0.004	-0.020	78.622	0.000	0.000	0.000	0.000	0.000	0.000
655	A	657	ASN	0	-0.022	-0.018	81.977	0.000	0.000	0.000	0.000	0.000	0.000
656	A	658	ILE	0	-0.016	0.004	77.074	0.000	0.000	0.000	0.000	0.000	0.000
657	A	659	VAL	0	0.021	0.000	79.224	0.000	0.000	0.000	0.000	0.000	0.000
658	A	660	ALA	0	-0.027	-0.019	81.514	0.000	0.000	0.000	0.000	0.000	0.000
659	A	661	LYS	1	0.805	0.906	80.660	0.011	0.011	0.000	0.000	0.000	0.000
660	A	662	TYR	0	-0.070	-0.056	79.326	0.000	0.000	0.000	0.000	0.000	0.000
661	A	663	VAL	0	-0.052	-0.004	83.567	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)