FMO DATABASE

FMODB ID: 761KK

Calculation Name: 1CII-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CII

Chain ID: A

ChEMBL ID:

UniProt ID: P06716

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	602
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9654185.834128
FMO2-HF: Nuclear repulsion	9422391.434581
FMO2-HF: Total energy	-231794.399546
FMO2-MP2: Total energy	-232483.429682

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:23:GLU)

Summations of interaction energy for fragment #1(A:23:GLU)

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.
-235.208	-241.439	39.709	-19.172	-14.306	0.177

Interaction energy analysis for fragmet #1(A:23:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.816 / q_NPA : -0.894

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	25	MET	0	-0.004	0.017	1.897	-31.185	-29.609	8.675	-5.067	-5.184	0.056
4	A	26	ALA	0	-0.008	-0.010	3.452	-1.367	-1.360	0.018	0.496	-0.522	0.002
5	A	27	VAL	0	-0.030	-0.010	4.088	-3.290	-2.816	0.005	-0.099	-0.381	0.000
6	A	28	ASP	-1	-0.797	-0.864	6.807	27.534	27.534	0.000	0.000	0.000	0.000
7	A	29	ILE	0	0.028	0.025	9.540	-2.893	-2.893	0.000	0.000	0.000	0.000
8	A	30	TYR	0	-0.050	-0.021	7.444	1.388	1.388	0.000	0.000	0.000	0.000
9	A	31	VAL	0	-0.016	-0.014	10.640	-2.539	-2.539	0.000	0.000	0.000	0.000
10	A	32	ASN	0	-0.091	-0.062	13.172	-0.641	-0.641	0.000	0.000	0.000	0.000
11	A	33	PRO	0	0.038	0.035	15.975	0.158	0.158	0.000	0.000	0.000	0.000
12	A	34	PRO	0	-0.040	-0.001	17.050	-0.609	-0.609	0.000	0.000	0.000	0.000
13	A	35	ARG	1	0.756	0.828	19.979	-12.856	-12.856	0.000	0.000	0.000	0.000
14	A	36	VAL	0	-0.031	-0.020	23.196	-0.415	-0.415	0.000	0.000	0.000	0.000
15	A	37	ASP	-1	-0.785	-0.847	26.479	11.417	11.417	0.000	0.000	0.000	0.000
16	A	38	VAL	0	0.015	0.003	29.164	-0.107	-0.107	0.000	0.000	0.000	0.000
17	A	39	PHE	0	0.003	0.001	32.725	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	40	HIS	0	-0.007	0.001	32.960	-0.461	-0.461	0.000	0.000	0.000	0.000
19	A	41	GLY	0	-0.011	-0.016	37.862	-0.113	-0.113	0.000	0.000	0.000	0.000
20	A	42	THR	0	-0.030	-0.019	41.057	-0.120	-0.120	0.000	0.000	0.000	0.000
21	A	43	PRO	0	-0.006	-0.006	44.371	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	44	PRO	0	-0.004	0.004	47.250	-0.024	-0.024	0.000	0.000	0.000	0.000
23	A	45	ALA	0	-0.002	0.000	50.269	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	46	TRP	0	-0.113	-0.062	51.097	0.001	0.001	0.000	0.000	0.000	0.000
25	A	47	SER	0	0.011	-0.025	55.877	-0.075	-0.075	0.000	0.000	0.000	0.000
26	A	48	SER	0	-0.097	-0.079	58.545	-0.142	-0.142	0.000	0.000	0.000	0.000
27	A	49	PHE	0	0.020	0.011	60.478	0.089	0.089	0.000	0.000	0.000	0.000
28	A	50	GLY	0	0.015	0.015	61.502	0.002	0.002	0.000	0.000	0.000	0.000
29	A	51	ASN	0	-0.026	-0.015	54.951	0.043	0.043	0.000	0.000	0.000	0.000
30	A	52	LYS	1	0.853	0.923	58.481	-4.904	-4.904	0.000	0.000	0.000	0.000
31	A	53	THR	0	-0.063	-0.021	56.641	0.014	0.014	0.000	0.000	0.000	0.000
32	A	54	ILE	0	-0.003	-0.015	59.659	-0.086	-0.086	0.000	0.000	0.000	0.000
33	A	55	TRP	0	-0.030	-0.024	54.974	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	56	GLY	0	-0.009	0.011	60.287	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	57	GLY	0	-0.021	-0.020	61.345	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	58	ASN	0	-0.001	-0.025	64.481	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	59	GLU	-1	-0.948	-0.967	67.321	4.767	4.767	0.000	0.000	0.000	0.000
38	A	60	TRP	0	-0.064	-0.025	69.668	-0.105	-0.105	0.000	0.000	0.000	0.000
39	A	61	VAL	0	-0.026	-0.015	70.093	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	62	ASP	-1	-0.855	-0.912	72.271	4.384	4.384	0.000	0.000	0.000	0.000
41	A	63	ASP	-1	-0.865	-0.890	67.713	4.867	4.867	0.000	0.000	0.000	0.000
42	A	64	SER	0	-0.003	-0.015	68.319	0.085	0.085	0.000	0.000	0.000	0.000
43	A	65	PRO	0	-0.063	-0.014	65.128	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	66	THR	0	0.029	-0.018	67.228	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	67	ARG	1	0.971	0.961	67.112	-4.575	-4.575	0.000	0.000	0.000	0.000
46	A	68	SER	0	0.017	0.001	66.115	0.049	0.049	0.000	0.000	0.000	0.000
47	A	69	ASP	-1	-0.800	-0.880	64.090	5.098	5.098	0.000	0.000	0.000	0.000
48	A	70	ILE	0	0.021	0.011	62.361	0.107	0.107	0.000	0.000	0.000	0.000
49	A	71	GLU	-1	-0.848	-0.913	61.218	5.189	5.189	0.000	0.000	0.000	0.000
50	A	72	LYS	1	0.874	0.940	60.381	-5.138	-5.138	0.000	0.000	0.000	0.000
51	A	73	ARG	1	0.942	0.965	56.748	-5.550	-5.550	0.000	0.000	0.000	0.000
52	A	74	ASP	-1	-0.777	-0.863	56.577	5.604	5.604	0.000	0.000	0.000	0.000
53	A	75	LYS	1	0.823	0.917	55.480	-5.208	-5.208	0.000	0.000	0.000	0.000
54	A	76	GLU	-1	-0.737	-0.818	53.966	5.941	5.941	0.000	0.000	0.000	0.000
55	A	77	ILE	0	0.030	0.021	52.028	0.169	0.169	0.000	0.000	0.000	0.000
56	A	78	THR	0	-0.053	-0.040	50.793	0.171	0.171	0.000	0.000	0.000	0.000
57	A	79	ALA	0	0.008	0.009	49.870	0.153	0.153	0.000	0.000	0.000	0.000
58	A	80	TYR	0	0.027	0.023	45.430	0.184	0.184	0.000	0.000	0.000	0.000
59	A	81	LYS	1	0.856	0.889	46.154	-6.227	-6.227	0.000	0.000	0.000	0.000
60	A	82	ASN	0	-0.055	-0.043	45.272	0.263	0.263	0.000	0.000	0.000	0.000
61	A	83	THR	0	-0.031	-0.015	42.778	0.189	0.189	0.000	0.000	0.000	0.000
62	A	84	LEU	0	0.010	0.001	41.533	0.256	0.256	0.000	0.000	0.000	0.000
63	A	85	SER	0	-0.016	-0.010	40.543	0.256	0.256	0.000	0.000	0.000	0.000
64	A	86	ALA	0	-0.049	-0.018	39.983	0.157	0.157	0.000	0.000	0.000	0.000
65	A	87	GLN	0	0.035	0.017	36.672	0.361	0.361	0.000	0.000	0.000	0.000
66	A	88	GLN	0	0.051	0.041	35.021	0.288	0.288	0.000	0.000	0.000	0.000
67	A	89	LYS	1	0.928	0.972	35.445	-7.543	-7.543	0.000	0.000	0.000	0.000
68	A	90	GLU	-1	-0.860	-0.933	33.331	9.291	9.291	0.000	0.000	0.000	0.000
69	A	91	ASN	0	-0.005	-0.002	31.546	0.666	0.666	0.000	0.000	0.000	0.000
70	A	92	GLU	-1	-0.763	-0.871	30.626	10.111	10.111	0.000	0.000	0.000	0.000
71	A	93	ASN	0	-0.061	-0.023	30.050	0.429	0.429	0.000	0.000	0.000	0.000
72	A	94	LYS	1	0.873	0.940	26.872	-9.937	-9.937	0.000	0.000	0.000	0.000
73	A	95	ARG	1	0.824	0.895	25.811	-9.898	-9.898	0.000	0.000	0.000	0.000
74	A	96	THR	0	-0.014	-0.024	26.320	0.318	0.318	0.000	0.000	0.000	0.000
75	A	97	GLU	-1	-0.808	-0.895	22.058	14.363	14.363	0.000	0.000	0.000	0.000
76	A	98	ALA	0	0.018	0.010	21.713	0.705	0.705	0.000	0.000	0.000	0.000
77	A	99	GLY	0	0.047	0.025	21.757	0.553	0.553	0.000	0.000	0.000	0.000
78	A	100	LYS	1	0.859	0.925	21.485	-12.381	-12.381	0.000	0.000	0.000	0.000
79	A	101	ARG	1	0.832	0.908	17.692	-15.498	-15.498	0.000	0.000	0.000	0.000
80	A	102	LEU	0	0.007	0.010	17.433	0.968	0.968	0.000	0.000	0.000	0.000
81	A	103	SER	0	-0.016	-0.014	18.703	0.232	0.232	0.000	0.000	0.000	0.000
82	A	104	ALA	0	-0.012	-0.005	15.564	0.267	0.267	0.000	0.000	0.000	0.000
83	A	105	ALA	0	-0.027	-0.013	14.076	1.161	1.161	0.000	0.000	0.000	0.000
84	A	106	ILE	0	0.003	0.010	14.756	0.778	0.778	0.000	0.000	0.000	0.000
85	A	107	ALA	0	0.025	0.021	16.084	0.256	0.256	0.000	0.000	0.000	0.000
86	A	108	ALA	0	-0.036	-0.019	10.833	0.558	0.558	0.000	0.000	0.000	0.000
87	A	109	ARG	1	0.786	0.884	12.368	-15.611	-15.611	0.000	0.000	0.000	0.000
88	A	110	GLU	-1	-0.851	-0.939	14.192	15.040	15.040	0.000	0.000	0.000	0.000
89	A	111	LYS	1	0.865	0.928	7.620	-29.890	-29.890	0.000	0.000	0.000	0.000
90	A	112	ASP	-1	-0.800	-0.892	9.000	30.685	30.685	0.000	0.000	0.000	0.000
91	A	113	GLU	-1	-0.773	-0.858	11.894	15.203	15.203	0.000	0.000	0.000	0.000
92	A	114	ASN	0	-0.021	-0.019	15.440	-1.176	-1.176	0.000	0.000	0.000	0.000
93	A	115	THR	0	-0.030	-0.022	10.235	-0.418	-0.418	0.000	0.000	0.000	0.000
94	A	116	LEU	0	-0.031	-0.011	13.642	-0.299	-0.299	0.000	0.000	0.000	0.000
95	A	117	LYS	1	0.867	0.927	14.668	-15.157	-15.157	0.000	0.000	0.000	0.000
96	A	118	THR	0	-0.002	-0.005	16.199	-0.429	-0.429	0.000	0.000	0.000	0.000
97	A	119	LEU	0	-0.004	0.009	11.496	-0.540	-0.540	0.000	0.000	0.000	0.000
98	A	120	ARG	1	0.848	0.895	15.558	-16.325	-16.325	0.000	0.000	0.000	0.000
99	A	121	ALA	0	-0.011	0.003	18.361	-0.595	-0.595	0.000	0.000	0.000	0.000
100	A	122	GLY	0	-0.021	-0.009	18.959	-0.597	-0.597	0.000	0.000	0.000	0.000
101	A	123	ASN	0	-0.097	-0.046	19.860	-0.297	-0.297	0.000	0.000	0.000	0.000
102	A	124	ALA	0	0.016	0.018	14.713	-0.140	-0.140	0.000	0.000	0.000	0.000
103	A	125	ASP	-1	-0.853	-0.934	14.109	16.601	16.601	0.000	0.000	0.000	0.000
104	A	126	ALA	0	0.067	0.031	14.452	0.984	0.984	0.000	0.000	0.000	0.000
105	A	127	ALA	0	-0.014	0.017	12.761	0.885	0.885	0.000	0.000	0.000	0.000
106	A	128	ASP	-1	-0.850	-0.943	9.189	24.993	24.993	0.000	0.000	0.000	0.000
107	A	129	ILE	0	-0.024	-0.010	10.283	1.738	1.738	0.000	0.000	0.000	0.000
108	A	130	THR	0	-0.011	-0.022	12.478	0.678	0.678	0.000	0.000	0.000	0.000
109	A	131	ARG	1	0.802	0.872	7.257	-24.326	-24.326	0.000	0.000	0.000	0.000
110	A	132	GLN	0	-0.030	-0.004	8.659	5.489	5.489	0.000	0.000	0.000	0.000
111	A	133	GLU	-1	-0.820	-0.908	9.922	17.909	17.909	0.000	0.000	0.000	0.000
112	A	134	PHE	0	0.007	0.000	6.847	-0.680	-0.680	0.000	0.000	0.000	0.000
113	A	135	ARG	1	0.880	0.947	3.134	-47.502	-45.775	0.104	-0.937	-0.894	0.011
114	A	136	LEU	0	-0.008	-0.008	8.187	-0.207	-0.207	0.000	0.000	0.000	0.000
115	A	137	LEU	0	0.030	0.011	11.484	-0.807	-0.807	0.000	0.000	0.000	0.000
116	A	138	GLN	0	-0.013	-0.005	6.198	1.071	1.071	0.000	0.000	0.000	0.000
117	A	139	ALA	0	-0.034	-0.016	10.004	-0.816	-0.816	0.000	0.000	0.000	0.000
118	A	140	GLU	-1	-0.877	-0.949	11.344	15.838	15.838	0.000	0.000	0.000	0.000
119	A	141	LEU	0	-0.012	0.004	13.273	-1.208	-1.208	0.000	0.000	0.000	0.000
120	A	142	ARG	1	0.845	0.899	7.871	-32.077	-32.077	0.000	0.000	0.000	0.000
121	A	143	GLU	-1	-0.782	-0.878	14.157	14.898	14.898	0.000	0.000	0.000	0.000
122	A	144	TYR	0	-0.034	-0.041	16.882	-1.194	-1.194	0.000	0.000	0.000	0.000
123	A	145	GLY	0	0.054	0.026	17.430	-0.914	-0.914	0.000	0.000	0.000	0.000
124	A	146	PHE	0	0.009	-0.002	15.447	-0.704	-0.704	0.000	0.000	0.000	0.000
125	A	147	ARG	1	0.809	0.881	20.192	-15.158	-15.158	0.000	0.000	0.000	0.000
126	A	148	THR	0	-0.005	-0.015	21.628	-0.830	-0.830	0.000	0.000	0.000	0.000
127	A	149	GLU	-1	-0.868	-0.944	21.140	14.621	14.621	0.000	0.000	0.000	0.000
128	A	150	ILE	0	-0.075	-0.030	24.138	-0.607	-0.607	0.000	0.000	0.000	0.000
129	A	151	ALA	0	0.002	0.000	26.559	-0.532	-0.532	0.000	0.000	0.000	0.000
130	A	152	GLY	0	0.068	0.037	27.465	-0.427	-0.427	0.000	0.000	0.000	0.000
131	A	153	TYR	0	-0.012	-0.015	24.968	-0.542	-0.542	0.000	0.000	0.000	0.000
132	A	154	ASP	-1	-0.832	-0.894	30.340	9.833	9.833	0.000	0.000	0.000	0.000
133	A	155	ALA	0	0.008	0.009	32.155	-0.379	-0.379	0.000	0.000	0.000	0.000
134	A	156	LEU	0	-0.040	-0.022	30.970	-0.380	-0.380	0.000	0.000	0.000	0.000
135	A	157	ARG	1	0.799	0.890	34.483	-8.902	-8.902	0.000	0.000	0.000	0.000
136	A	158	LEU	0	-0.007	0.000	36.241	-0.301	-0.301	0.000	0.000	0.000	0.000
137	A	159	HIS	0	0.001	-0.024	36.278	-0.490	-0.490	0.000	0.000	0.000	0.000
138	A	160	THR	0	-0.030	-0.017	37.962	-0.275	-0.275	0.000	0.000	0.000	0.000
139	A	161	GLU	-1	-0.836	-0.909	40.489	7.836	7.836	0.000	0.000	0.000	0.000
140	A	162	SER	0	-0.031	-0.019	42.344	-0.237	-0.237	0.000	0.000	0.000	0.000
141	A	163	ARG	1	0.885	0.940	42.658	-7.544	-7.544	0.000	0.000	0.000	0.000
142	A	164	MET	0	-0.063	-0.025	43.143	-0.223	-0.223	0.000	0.000	0.000	0.000
143	A	165	LEU	0	0.020	0.019	46.262	-0.160	-0.160	0.000	0.000	0.000	0.000
144	A	166	PHE	0	0.018	-0.016	46.612	-0.146	-0.146	0.000	0.000	0.000	0.000
145	A	167	ALA	0	-0.017	-0.002	49.256	-0.133	-0.133	0.000	0.000	0.000	0.000
146	A	168	ASP	-1	-0.780	-0.878	51.022	6.218	6.218	0.000	0.000	0.000	0.000
147	A	169	ALA	0	-0.015	-0.005	52.759	-0.153	-0.153	0.000	0.000	0.000	0.000
148	A	170	ASP	-1	-0.779	-0.868	53.981	5.917	5.917	0.000	0.000	0.000	0.000
149	A	171	SER	0	-0.024	-0.029	56.425	-0.124	-0.124	0.000	0.000	0.000	0.000
150	A	172	LEU	0	-0.032	-0.013	57.979	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	173	ARG	1	0.807	0.876	60.078	-5.450	-5.450	0.000	0.000	0.000	0.000
152	A	174	ILE	0	-0.051	0.005	57.771	-0.076	-0.076	0.000	0.000	0.000	0.000
153	A	175	SER	0	0.066	0.029	61.884	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	176	PRO	0	0.105	0.043	62.038	0.097	0.097	0.000	0.000	0.000	0.000
155	A	177	ARG	1	0.853	0.914	59.385	-5.360	-5.360	0.000	0.000	0.000	0.000
156	A	178	GLU	-1	-0.803	-0.879	56.803	5.794	5.794	0.000	0.000	0.000	0.000
157	A	179	ALA	0	0.024	0.014	57.576	0.118	0.118	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.944	0.954	56.612	-5.389	-5.389	0.000	0.000	0.000	0.000
159	A	181	SER	0	-0.075	-0.044	55.941	0.128	0.128	0.000	0.000	0.000	0.000
160	A	182	LEU	0	0.017	0.004	52.934	0.133	0.133	0.000	0.000	0.000	0.000
161	A	183	ILE	0	0.027	0.018	51.770	0.171	0.171	0.000	0.000	0.000	0.000
162	A	184	GLU	-1	-0.793	-0.868	51.224	6.033	6.033	0.000	0.000	0.000	0.000
163	A	185	GLN	0	-0.096	-0.054	49.620	0.239	0.239	0.000	0.000	0.000	0.000
164	A	186	ALA	0	0.002	0.005	47.541	0.197	0.197	0.000	0.000	0.000	0.000
165	A	187	GLU	-1	-0.892	-0.958	46.463	6.534	6.534	0.000	0.000	0.000	0.000
166	A	188	LYS	1	0.814	0.903	46.131	-6.122	-6.122	0.000	0.000	0.000	0.000
167	A	189	ARG	1	0.826	0.905	41.458	-7.529	-7.529	0.000	0.000	0.000	0.000
168	A	190	GLN	0	0.054	0.013	42.052	0.167	0.167	0.000	0.000	0.000	0.000
169	A	191	LYS	1	0.929	0.976	41.468	-7.185	-7.185	0.000	0.000	0.000	0.000
170	A	192	ASP	-1	-0.827	-0.903	40.025	7.899	7.899	0.000	0.000	0.000	0.000
171	A	193	ALA	0	0.002	-0.001	37.575	0.288	0.288	0.000	0.000	0.000	0.000
172	A	194	GLN	0	0.025	0.020	36.652	0.145	0.145	0.000	0.000	0.000	0.000
173	A	195	ASN	0	-0.035	-0.025	36.952	0.140	0.140	0.000	0.000	0.000	0.000
174	A	196	ALA	0	-0.018	0.003	33.776	0.281	0.281	0.000	0.000	0.000	0.000
175	A	197	ASP	-1	-0.804	-0.895	32.370	9.651	9.651	0.000	0.000	0.000	0.000
176	A	198	LYS	1	0.782	0.876	31.909	-9.364	-9.364	0.000	0.000	0.000	0.000
177	A	199	LYS	1	0.949	0.979	29.255	-10.410	-10.410	0.000	0.000	0.000	0.000
178	A	200	ALA	0	0.015	-0.001	28.088	0.411	0.411	0.000	0.000	0.000	0.000
179	A	201	ALA	0	0.018	0.012	27.103	0.533	0.533	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.799	-0.877	27.499	10.571	10.571	0.000	0.000	0.000	0.000
181	A	203	MET	0	-0.079	-0.020	23.997	0.224	0.224	0.000	0.000	0.000	0.000
182	A	204	LEU	0	0.059	0.030	21.784	0.725	0.725	0.000	0.000	0.000	0.000
183	A	205	ALA	0	0.007	0.005	22.677	0.612	0.612	0.000	0.000	0.000	0.000
184	A	206	GLU	-1	-0.800	-0.877	22.351	14.192	14.192	0.000	0.000	0.000	0.000
185	A	207	TYR	0	0.023	0.009	14.567	0.845	0.845	0.000	0.000	0.000	0.000
186	A	208	GLU	-1	-0.794	-0.886	17.837	18.995	18.995	0.000	0.000	0.000	0.000
187	A	209	ARG	1	0.829	0.912	19.253	-12.448	-12.448	0.000	0.000	0.000	0.000
188	A	210	ARG	1	0.807	0.889	17.434	-15.522	-15.522	0.000	0.000	0.000	0.000
189	A	211	LYS	1	0.855	0.910	13.726	-18.786	-18.786	0.000	0.000	0.000	0.000
190	A	212	GLY	0	0.054	0.042	15.258	0.953	0.953	0.000	0.000	0.000	0.000
191	A	213	ILE	0	-0.031	-0.007	17.397	0.010	0.010	0.000	0.000	0.000	0.000
192	A	214	LEU	0	-0.006	-0.002	11.515	0.455	0.455	0.000	0.000	0.000	0.000
193	A	215	ASP	-1	-0.838	-0.932	12.985	23.862	23.862	0.000	0.000	0.000	0.000
194	A	216	THR	0	-0.078	-0.039	14.140	-0.232	-0.232	0.000	0.000	0.000	0.000
195	A	217	ARG	1	0.891	0.927	13.593	-18.108	-18.108	0.000	0.000	0.000	0.000
196	A	218	LEU	0	-0.005	0.003	8.542	0.671	0.671	0.000	0.000	0.000	0.000
197	A	219	SER	0	0.001	-0.013	11.872	-0.189	-0.189	0.000	0.000	0.000	0.000
198	A	220	GLU	-1	-0.916	-0.958	14.927	16.673	16.673	0.000	0.000	0.000	0.000
199	A	221	LEU	0	-0.018	-0.005	8.963	-0.751	-0.751	0.000	0.000	0.000	0.000
200	A	222	GLU	-1	-0.781	-0.876	11.397	26.539	26.539	0.000	0.000	0.000	0.000
201	A	223	LYS	1	0.910	0.971	13.636	-17.878	-17.878	0.000	0.000	0.000	0.000
202	A	224	ASN	0	-0.030	-0.016	14.128	-0.494	-0.494	0.000	0.000	0.000	0.000
203	A	225	GLY	0	0.069	0.043	12.965	-0.632	-0.632	0.000	0.000	0.000	0.000
204	A	226	GLY	0	0.026	0.010	13.821	-0.599	-0.599	0.000	0.000	0.000	0.000
205	A	227	ALA	0	-0.038	-0.022	16.672	-0.886	-0.886	0.000	0.000	0.000	0.000
206	A	228	ALA	0	0.007	-0.004	15.459	-0.805	-0.805	0.000	0.000	0.000	0.000
207	A	229	LEU	0	0.014	0.000	14.748	-0.667	-0.667	0.000	0.000	0.000	0.000
208	A	230	ALA	0	0.017	0.023	17.385	-0.734	-0.734	0.000	0.000	0.000	0.000
209	A	231	VAL	0	-0.013	-0.005	20.573	-0.728	-0.728	0.000	0.000	0.000	0.000
210	A	232	LEU	0	-0.007	0.007	16.657	-0.547	-0.547	0.000	0.000	0.000	0.000
211	A	233	ASP	-1	-0.743	-0.884	20.261	13.946	13.946	0.000	0.000	0.000	0.000
212	A	234	ALA	0	0.000	-0.006	22.287	-0.550	-0.550	0.000	0.000	0.000	0.000
213	A	235	GLN	0	-0.047	-0.026	23.185	-1.005	-1.005	0.000	0.000	0.000	0.000
214	A	236	GLN	0	0.011	0.000	22.045	-0.694	-0.694	0.000	0.000	0.000	0.000
215	A	237	ALA	0	0.003	0.017	25.577	-0.394	-0.394	0.000	0.000	0.000	0.000
216	A	238	ARG	1	0.897	0.941	27.480	-10.586	-10.586	0.000	0.000	0.000	0.000
217	A	239	LEU	0	0.026	0.015	26.648	-0.321	-0.321	0.000	0.000	0.000	0.000
218	A	240	LEU	0	0.025	0.023	27.543	-0.309	-0.309	0.000	0.000	0.000	0.000
219	A	241	GLY	0	0.002	0.005	31.129	-0.309	-0.309	0.000	0.000	0.000	0.000
220	A	242	GLN	0	-0.087	-0.050	32.934	-0.103	-0.103	0.000	0.000	0.000	0.000
221	A	243	GLN	0	0.017	0.000	31.287	-0.032	-0.032	0.000	0.000	0.000	0.000
222	A	244	THR	0	-0.022	-0.018	34.503	-0.283	-0.283	0.000	0.000	0.000	0.000
223	A	245	ARG	1	0.932	0.973	36.807	-8.239	-8.239	0.000	0.000	0.000	0.000
224	A	246	ASN	0	-0.032	-0.022	37.130	-0.261	-0.261	0.000	0.000	0.000	0.000
225	A	247	ASP	-1	-0.791	-0.896	37.432	7.785	7.785	0.000	0.000	0.000	0.000
226	A	248	ARG	1	0.826	0.901	39.911	-6.791	-6.791	0.000	0.000	0.000	0.000
227	A	249	ALA	0	0.050	0.022	42.452	-0.180	-0.180	0.000	0.000	0.000	0.000
228	A	250	ILE	0	-0.035	-0.018	40.475	-0.188	-0.188	0.000	0.000	0.000	0.000
229	A	251	SER	0	-0.036	-0.027	43.742	-0.158	-0.158	0.000	0.000	0.000	0.000
230	A	252	GLU	-1	-0.829	-0.888	46.038	6.313	6.313	0.000	0.000	0.000	0.000
231	A	253	ALA	0	0.005	0.002	46.590	-0.157	-0.157	0.000	0.000	0.000	0.000
232	A	254	ARG	1	0.961	0.981	45.881	-6.600	-6.600	0.000	0.000	0.000	0.000
233	A	255	ASN	0	0.007	0.003	49.041	-0.120	-0.120	0.000	0.000	0.000	0.000
234	A	256	LYS	1	0.881	0.941	51.701	-5.814	-5.814	0.000	0.000	0.000	0.000
235	A	257	LEU	0	0.007	-0.008	50.096	-0.116	-0.116	0.000	0.000	0.000	0.000
236	A	258	SER	0	0.019	0.030	53.167	-0.094	-0.094	0.000	0.000	0.000	0.000
237	A	259	SER	0	0.049	0.009	55.115	-0.059	-0.059	0.000	0.000	0.000	0.000
238	A	260	VAL	0	-0.031	0.006	56.460	-0.106	-0.106	0.000	0.000	0.000	0.000
239	A	261	THR	0	0.006	-0.013	55.754	-0.093	-0.093	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.892	-0.924	58.493	5.035	5.035	0.000	0.000	0.000	0.000
241	A	263	SER	0	-0.003	-0.011	61.063	-0.124	-0.124	0.000	0.000	0.000	0.000
242	A	264	LEU	0	-0.040	-0.014	59.315	-0.098	-0.098	0.000	0.000	0.000	0.000
243	A	265	ASN	0	-0.046	-0.033	60.547	-0.115	-0.115	0.000	0.000	0.000	0.000
244	A	266	THR	0	0.030	0.023	64.183	-0.096	-0.096	0.000	0.000	0.000	0.000
245	A	267	ALA	0	-0.013	-0.005	66.165	-0.090	-0.090	0.000	0.000	0.000	0.000
246	A	268	ARG	1	0.982	1.000	63.230	-4.836	-4.836	0.000	0.000	0.000	0.000
247	A	269	ASN	0	-0.019	-0.005	67.748	-0.030	-0.030	0.000	0.000	0.000	0.000
248	A	270	ALA	0	0.001	0.000	70.100	-0.076	-0.076	0.000	0.000	0.000	0.000
249	A	271	LEU	0	-0.003	-0.002	69.779	-0.068	-0.068	0.000	0.000	0.000	0.000
250	A	272	THR	0	-0.010	-0.014	70.588	-0.049	-0.049	0.000	0.000	0.000	0.000
251	A	273	ARG	1	0.940	0.970	73.175	-4.072	-4.072	0.000	0.000	0.000	0.000
252	A	274	ALA	0	0.010	0.012	75.673	-0.067	-0.067	0.000	0.000	0.000	0.000
253	A	275	GLU	-1	-0.782	-0.899	73.529	4.167	4.167	0.000	0.000	0.000	0.000
254	A	276	GLN	0	-0.013	0.007	76.199	-0.024	-0.024	0.000	0.000	0.000	0.000
255	A	277	GLN	0	-0.004	0.005	79.058	-0.043	-0.043	0.000	0.000	0.000	0.000
256	A	278	LEU	0	-0.001	-0.010	79.209	-0.061	-0.061	0.000	0.000	0.000	0.000
257	A	279	THR	0	-0.020	-0.023	79.714	-0.048	-0.048	0.000	0.000	0.000	0.000
258	A	280	GLN	0	-0.013	-0.006	82.430	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	281	GLN	0	0.023	0.010	85.246	-0.080	-0.080	0.000	0.000	0.000	0.000
260	A	282	LYS	1	0.871	0.927	82.112	-3.810	-3.810	0.000	0.000	0.000	0.000
261	A	283	ASN	0	-0.045	-0.030	84.987	-0.043	-0.043	0.000	0.000	0.000	0.000
262	A	284	THR	0	0.058	0.042	88.409	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	285	PRO	0	0.006	0.011	91.495	0.010	0.010	0.000	0.000	0.000	0.000
264	A	286	ASP	-1	-0.759	-0.862	94.506	3.223	3.223	0.000	0.000	0.000	0.000
265	A	287	GLY	0	0.019	0.005	90.843	0.008	0.008	0.000	0.000	0.000	0.000
266	A	288	LYS	1	0.823	0.904	89.077	-3.468	-3.468	0.000	0.000	0.000	0.000
267	A	289	THR	0	0.010	0.008	91.371	0.003	0.003	0.000	0.000	0.000	0.000
268	A	290	ILE	0	-0.040	-0.014	89.771	0.002	0.002	0.000	0.000	0.000	0.000
269	A	291	VAL	0	-0.031	-0.013	86.510	0.029	0.029	0.000	0.000	0.000	0.000
270	A	292	SER	0	-0.038	-0.017	88.715	0.043	0.043	0.000	0.000	0.000	0.000
271	A	293	PRO	0	0.036	0.034	91.349	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	294	GLU	-1	-0.806	-0.914	92.765	3.343	3.343	0.000	0.000	0.000	0.000
273	A	295	LYS	1	0.875	0.951	87.980	-3.541	-3.541	0.000	0.000	0.000	0.000
274	A	296	PHE	0	-0.046	-0.032	89.881	0.007	0.007	0.000	0.000	0.000	0.000
275	A	297	PRO	0	0.061	0.052	95.235	0.001	0.001	0.000	0.000	0.000	0.000
276	A	298	GLY	0	0.045	0.034	98.422	-0.017	-0.017	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.891	0.933	99.286	-3.119	-3.119	0.000	0.000	0.000	0.000
278	A	300	SER	0	-0.075	-0.048	102.883	0.034	0.034	0.000	0.000	0.000	0.000
279	A	301	SER	0	0.019	0.006	105.531	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	302	THR	0	-0.040	-0.021	109.211	0.007	0.007	0.000	0.000	0.000	0.000
281	A	303	ASN	0	0.005	0.013	112.021	-0.020	-0.020	0.000	0.000	0.000	0.000
282	A	304	ASP	-1	-0.837	-0.892	115.608	2.755	2.755	0.000	0.000	0.000	0.000
283	A	305	SER	0	-0.025	-0.026	118.182	-0.019	-0.019	0.000	0.000	0.000	0.000
284	A	306	ILE	0	0.018	0.005	119.337	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	307	VAL	0	-0.005	0.011	123.130	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	308	VAL	0	-0.021	0.002	126.495	0.016	0.016	0.000	0.000	0.000	0.000
287	A	309	SER	0	-0.082	-0.067	128.924	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	310	GLY	0	0.044	0.012	132.215	0.002	0.002	0.000	0.000	0.000	0.000
289	A	311	ASP	-1	-0.781	-0.865	134.618	2.319	2.319	0.000	0.000	0.000	0.000
290	A	312	PRO	0	0.008	-0.004	135.332	0.015	0.015	0.000	0.000	0.000	0.000
291	A	313	ARG	1	0.827	0.902	135.275	-2.349	-2.349	0.000	0.000	0.000	0.000
292	A	314	PHE	0	-0.019	-0.018	130.888	0.009	0.009	0.000	0.000	0.000	0.000
293	A	315	ALA	0	-0.068	-0.014	131.357	0.018	0.018	0.000	0.000	0.000	0.000
294	A	316	GLY	0	0.062	0.028	131.232	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	317	THR	0	-0.102	-0.068	125.346	0.015	0.015	0.000	0.000	0.000	0.000
296	A	318	ILE	0	0.043	0.041	123.676	0.002	0.002	0.000	0.000	0.000	0.000
297	A	319	LYS	1	0.918	0.955	122.091	-2.569	-2.569	0.000	0.000	0.000	0.000
298	A	320	ILE	0	0.021	0.018	117.747	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	321	THR	0	-0.020	-0.030	113.031	0.003	0.003	0.000	0.000	0.000	0.000
300	A	322	THR	0	-0.013	-0.004	112.902	0.014	0.014	0.000	0.000	0.000	0.000
301	A	323	SER	0	-0.041	-0.047	109.305	0.026	0.026	0.000	0.000	0.000	0.000
302	A	324	ALA	0	0.007	0.018	106.325	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	325	VAL	0	-0.019	-0.026	103.471	0.020	0.020	0.000	0.000	0.000	0.000
304	A	326	ILE	0	-0.020	-0.010	98.062	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	327	ASP	-1	-0.860	-0.940	98.904	3.134	3.134	0.000	0.000	0.000	0.000
306	A	328	ASN	0	0.052	0.024	96.811	0.036	0.036	0.000	0.000	0.000	0.000
307	A	329	ARG	1	0.868	0.910	88.927	-3.485	-3.485	0.000	0.000	0.000	0.000
308	A	330	ALA	0	0.014	0.021	94.682	0.012	0.012	0.000	0.000	0.000	0.000
309	A	331	ASN	0	0.032	0.013	97.100	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	332	LEU	0	0.013	0.010	93.432	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	333	ASN	0	-0.050	-0.037	92.368	0.012	0.012	0.000	0.000	0.000	0.000
312	A	334	TYR	0	-0.015	-0.005	96.090	0.008	0.008	0.000	0.000	0.000	0.000
313	A	335	LEU	0	0.026	0.013	99.652	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	336	LEU	0	-0.025	-0.018	93.745	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	337	SER	0	-0.075	-0.045	96.899	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	338	HIS	1	0.821	0.914	98.748	-3.096	-3.096	0.000	0.000	0.000	0.000
317	A	339	SER	0	-0.021	-0.011	102.637	0.001	0.001	0.000	0.000	0.000	0.000
318	A	340	GLY	0	0.050	-0.007	105.416	0.004	0.004	0.000	0.000	0.000	0.000
319	A	341	LEU	0	0.017	0.017	106.995	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	342	ASP	-1	-0.816	-0.861	106.113	2.972	2.972	0.000	0.000	0.000	0.000
321	A	343	TYR	0	0.062	0.010	102.547	0.009	0.009	0.000	0.000	0.000	0.000
322	A	344	LYS	1	0.778	0.886	106.778	-2.785	-2.785	0.000	0.000	0.000	0.000
323	A	345	ARG	1	0.957	0.983	110.359	-2.800	-2.800	0.000	0.000	0.000	0.000
324	A	346	ASN	0	-0.059	-0.060	107.393	-0.038	-0.038	0.000	0.000	0.000	0.000
325	A	347	ILE	0	-0.046	-0.003	103.302	0.014	0.014	0.000	0.000	0.000	0.000
326	A	348	LEU	0	-0.006	-0.011	106.997	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	349	ASN	0	-0.069	-0.016	108.920	-0.031	-0.031	0.000	0.000	0.000	0.000
328	A	350	ASP	-1	-0.737	-0.842	112.261	2.747	2.747	0.000	0.000	0.000	0.000
329	A	351	ARG	1	0.847	0.903	111.564	-2.798	-2.798	0.000	0.000	0.000	0.000
330	A	352	ASN	0	-0.028	-0.003	116.032	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	353	PRO	0	-0.007	-0.002	119.076	0.003	0.003	0.000	0.000	0.000	0.000
332	A	354	VAL	0	-0.051	-0.026	120.220	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	355	VAL	0	-0.058	-0.039	120.461	0.008	0.008	0.000	0.000	0.000	0.000
334	A	356	THR	0	-0.029	-0.024	123.862	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	357	GLU	-1	-0.892	-0.960	127.260	2.434	2.434	0.000	0.000	0.000	0.000
336	A	358	ASP	-1	-0.784	-0.881	127.918	2.470	2.470	0.000	0.000	0.000	0.000
337	A	359	VAL	0	-0.018	-0.030	127.180	0.027	0.027	0.000	0.000	0.000	0.000
338	A	360	GLU	-1	-0.825	-0.872	126.737	2.488	2.488	0.000	0.000	0.000	0.000
339	A	361	GLY	0	0.040	-0.003	125.387	0.023	0.023	0.000	0.000	0.000	0.000
340	A	362	ASP	-1	-0.764	-0.854	123.075	2.581	2.581	0.000	0.000	0.000	0.000
341	A	363	LYS	1	0.910	0.958	121.368	-2.503	-2.503	0.000	0.000	0.000	0.000
342	A	364	LYS	1	0.777	0.881	120.255	-2.501	-2.501	0.000	0.000	0.000	0.000
343	A	365	ILE	0	0.034	0.011	118.831	0.027	0.027	0.000	0.000	0.000	0.000
344	A	366	TYR	0	-0.011	-0.008	114.928	0.035	0.035	0.000	0.000	0.000	0.000
345	A	367	ASN	0	-0.012	-0.026	115.525	0.041	0.041	0.000	0.000	0.000	0.000
346	A	368	ALA	0	0.012	0.022	114.604	0.029	0.029	0.000	0.000	0.000	0.000
347	A	369	GLU	-1	-0.832	-0.930	113.053	2.794	2.794	0.000	0.000	0.000	0.000
348	A	370	VAL	0	-0.023	-0.013	111.020	0.038	0.038	0.000	0.000	0.000	0.000
349	A	371	ALA	0	-0.003	0.002	109.849	0.035	0.035	0.000	0.000	0.000	0.000
350	A	372	GLU	-1	-0.780	-0.847	108.112	2.954	2.954	0.000	0.000	0.000	0.000
351	A	373	TRP	0	0.050	0.037	104.357	0.055	0.055	0.000	0.000	0.000	0.000
352	A	374	ASP	-1	-0.764	-0.901	104.991	3.008	3.008	0.000	0.000	0.000	0.000
353	A	375	LYS	1	0.834	0.929	104.513	-2.834	-2.834	0.000	0.000	0.000	0.000
354	A	376	LEU	0	-0.031	-0.014	101.077	0.036	0.036	0.000	0.000	0.000	0.000
355	A	377	ARG	1	0.843	0.927	99.320	-3.098	-3.098	0.000	0.000	0.000	0.000
356	A	378	GLN	0	0.000	-0.004	99.607	0.069	0.069	0.000	0.000	0.000	0.000
357	A	379	ARG	1	0.819	0.885	98.516	-3.098	-3.098	0.000	0.000	0.000	0.000
358	A	380	LEU	0	0.021	0.005	96.474	0.046	0.046	0.000	0.000	0.000	0.000
359	A	381	LEU	0	0.003	0.000	94.774	0.051	0.051	0.000	0.000	0.000	0.000
360	A	382	ASP	-1	-0.817	-0.885	94.106	3.380	3.380	0.000	0.000	0.000	0.000
361	A	383	ALA	0	0.000	0.003	92.637	0.048	0.048	0.000	0.000	0.000	0.000
362	A	384	ARG	1	0.950	0.973	90.508	-3.386	-3.386	0.000	0.000	0.000	0.000
363	A	385	ASN	0	0.009	0.006	89.401	0.067	0.067	0.000	0.000	0.000	0.000
364	A	386	LYS	1	0.838	0.903	88.540	-3.325	-3.325	0.000	0.000	0.000	0.000
365	A	387	ILE	0	-0.012	-0.001	85.283	0.054	0.054	0.000	0.000	0.000	0.000
366	A	388	THR	0	0.010	-0.009	84.737	0.048	0.048	0.000	0.000	0.000	0.000
367	A	389	SER	0	0.017	0.015	84.086	0.042	0.042	0.000	0.000	0.000	0.000
368	A	390	ALA	0	-0.014	0.001	82.194	0.050	0.050	0.000	0.000	0.000	0.000
369	A	391	GLU	-1	-0.839	-0.925	80.276	3.824	3.824	0.000	0.000	0.000	0.000
370	A	392	SER	0	-0.021	-0.007	79.167	0.058	0.058	0.000	0.000	0.000	0.000
371	A	393	ALA	0	0.003	0.017	78.388	0.058	0.058	0.000	0.000	0.000	0.000
372	A	394	VAL	0	-0.008	-0.006	75.536	0.068	0.068	0.000	0.000	0.000	0.000
373	A	395	ASN	0	-0.028	-0.023	74.530	0.103	0.103	0.000	0.000	0.000	0.000
374	A	396	SER	0	0.022	0.008	73.454	0.064	0.064	0.000	0.000	0.000	0.000
375	A	397	ALA	0	-0.025	-0.014	72.198	0.071	0.071	0.000	0.000	0.000	0.000
376	A	398	ARG	1	0.885	0.929	70.265	-4.208	-4.208	0.000	0.000	0.000	0.000
377	A	399	ASN	0	0.025	0.021	68.919	0.118	0.118	0.000	0.000	0.000	0.000
378	A	400	ASN	0	0.016	0.010	67.879	0.122	0.122	0.000	0.000	0.000	0.000
379	A	401	LEU	0	0.006	0.000	64.792	0.078	0.078	0.000	0.000	0.000	0.000
380	A	402	SER	0	0.000	0.001	64.354	0.099	0.099	0.000	0.000	0.000	0.000
381	A	403	ALA	0	0.000	0.011	63.252	0.089	0.089	0.000	0.000	0.000	0.000
382	A	404	ARG	1	0.812	0.861	62.004	-4.729	-4.729	0.000	0.000	0.000	0.000
383	A	405	THR	0	-0.005	-0.023	59.698	0.101	0.101	0.000	0.000	0.000	0.000
384	A	406	ASN	0	-0.048	-0.030	58.422	0.153	0.153	0.000	0.000	0.000	0.000
385	A	407	GLU	-1	-0.811	-0.862	57.213	5.111	5.111	0.000	0.000	0.000	0.000
386	A	408	GLN	0	-0.016	-0.023	55.032	0.081	0.081	0.000	0.000	0.000	0.000
387	A	409	LYS	1	0.999	1.021	52.284	-5.576	-5.576	0.000	0.000	0.000	0.000
388	A	410	HIS	0	-0.047	-0.023	52.057	0.185	0.185	0.000	0.000	0.000	0.000
389	A	411	ALA	0	-0.023	-0.008	51.437	0.016	0.016	0.000	0.000	0.000	0.000
390	A	412	ASN	0	-0.008	-0.010	49.512	0.159	0.159	0.000	0.000	0.000	0.000
391	A	413	ASP	-1	-0.839	-0.929	47.854	6.128	6.128	0.000	0.000	0.000	0.000
392	A	414	ALA	0	-0.020	-0.006	46.431	0.142	0.142	0.000	0.000	0.000	0.000
393	A	415	LEU	0	0.016	0.008	44.855	0.158	0.158	0.000	0.000	0.000	0.000
394	A	416	ASN	0	0.019	0.000	43.074	0.296	0.296	0.000	0.000	0.000	0.000
395	A	417	ALA	0	0.012	0.005	41.936	0.183	0.183	0.000	0.000	0.000	0.000
396	A	418	LEU	0	0.022	0.014	40.640	0.192	0.192	0.000	0.000	0.000	0.000
397	A	419	LEU	0	0.015	0.008	39.189	0.235	0.235	0.000	0.000	0.000	0.000
398	A	420	LYS	1	0.791	0.887	37.584	-7.320	-7.320	0.000	0.000	0.000	0.000
399	A	421	GLU	-1	-0.813	-0.887	35.609	8.266	8.266	0.000	0.000	0.000	0.000
400	A	422	LYS	1	0.854	0.915	34.611	-7.687	-7.687	0.000	0.000	0.000	0.000
401	A	423	GLU	-1	-0.846	-0.907	33.295	8.153	8.153	0.000	0.000	0.000	0.000
402	A	424	ASN	0	0.041	0.010	30.933	0.523	0.523	0.000	0.000	0.000	0.000
403	A	425	ILE	0	-0.037	-0.009	30.067	0.361	0.361	0.000	0.000	0.000	0.000
404	A	426	ARG	1	0.976	0.987	28.817	-9.158	-9.158	0.000	0.000	0.000	0.000
405	A	427	ASN	0	-0.023	0.006	27.021	0.630	0.630	0.000	0.000	0.000	0.000
406	A	428	GLN	0	0.001	-0.006	25.467	0.375	0.375	0.000	0.000	0.000	0.000
407	A	429	LEU	0	-0.005	0.006	24.457	0.449	0.449	0.000	0.000	0.000	0.000
408	A	430	SER	0	-0.017	-0.023	23.430	0.463	0.463	0.000	0.000	0.000	0.000
409	A	431	GLY	0	-0.002	0.006	20.845	0.560	0.560	0.000	0.000	0.000	0.000
410	A	432	ILE	0	0.009	0.001	19.458	0.733	0.733	0.000	0.000	0.000	0.000
411	A	433	ASN	0	-0.018	-0.016	19.229	0.308	0.308	0.000	0.000	0.000	0.000
412	A	434	GLN	0	0.055	0.031	15.679	1.244	1.244	0.000	0.000	0.000	0.000
413	A	435	LYS	1	0.944	0.983	13.642	-16.227	-16.227	0.000	0.000	0.000	0.000
414	A	436	ILE	0	-0.014	-0.006	14.536	1.001	1.001	0.000	0.000	0.000	0.000
415	A	437	ALA	0	-0.010	-0.006	14.784	0.866	0.866	0.000	0.000	0.000	0.000
416	A	438	GLU	-1	-0.934	-0.974	10.114	20.879	20.879	0.000	0.000	0.000	0.000
417	A	439	GLU	-1	-0.739	-0.838	9.916	25.722	25.722	0.000	0.000	0.000	0.000
418	A	440	LYS	1	0.829	0.905	10.669	-14.671	-14.671	0.000	0.000	0.000	0.000
419	A	441	ARG	1	0.929	0.975	8.723	-18.248	-18.248	0.000	0.000	0.000	0.000
420	A	442	LYS	1	0.852	0.923	6.029	-20.997	-20.997	0.000	0.000	0.000	0.000
421	A	443	GLN	0	-0.069	-0.034	6.759	2.779	2.779	0.000	0.000	0.000	0.000
422	A	444	ASP	-1	-0.901	-0.958	9.418	25.058	25.058	0.000	0.000	0.000	0.000
423	A	445	GLU	-1	-1.001	-1.008	4.195	39.931	40.180	-0.001	-0.037	-0.211	0.000
424	A	446	LEU	0	0.023	0.017	5.209	8.369	8.572	-0.001	-0.009	-0.192	0.000
425	A	447	LYS	1	0.934	0.977	6.340	-21.061	-21.061	0.000	0.000	0.000	0.000
426	A	448	ALA	0	-0.045	-0.024	6.551	-0.348	-0.348	0.000	0.000	0.000	0.000
427	A	449	THR	0	-0.041	-0.048	1.521	-26.823	-40.461	30.381	-11.824	-4.919	0.089
428	A	450	LYS	1	0.851	0.914	4.689	-33.243	-33.150	-0.001	-0.030	-0.062	0.000
429	A	451	ASP	-1	-0.853	-0.941	7.872	23.648	23.648	0.000	0.000	0.000	0.000
430	A	452	ALA	0	-0.039	-0.008	6.605	-3.272	-3.272	0.000	0.000	0.000	0.000
431	A	453	ILE	0	0.051	0.029	5.959	-3.064	-3.064	0.000	0.000	0.000	0.000
432	A	454	ASN	0	-0.028	-0.009	9.159	-2.270	-2.270	0.000	0.000	0.000	0.000
433	A	455	PHE	0	-0.004	-0.003	11.865	-2.202	-2.202	0.000	0.000	0.000	0.000
434	A	456	THR	0	-0.001	-0.021	10.556	-1.980	-1.980	0.000	0.000	0.000	0.000
435	A	457	THR	0	-0.036	-0.027	12.857	-1.634	-1.634	0.000	0.000	0.000	0.000
436	A	458	GLU	-1	-0.850	-0.926	15.089	14.680	14.680	0.000	0.000	0.000	0.000
437	A	459	PHE	0	-0.031	0.001	16.286	-1.185	-1.185	0.000	0.000	0.000	0.000
438	A	460	LEU	0	-0.003	0.002	15.615	-1.151	-1.151	0.000	0.000	0.000	0.000
439	A	461	LYS	1	0.868	0.936	18.950	-15.774	-15.774	0.000	0.000	0.000	0.000
440	A	462	SER	0	-0.034	-0.030	20.995	-0.983	-0.983	0.000	0.000	0.000	0.000
441	A	463	VAL	0	0.008	-0.003	21.416	-0.784	-0.784	0.000	0.000	0.000	0.000
442	A	464	SER	0	-0.004	-0.044	23.588	-0.911	-0.911	0.000	0.000	0.000	0.000
443	A	465	GLU	-1	-0.931	-0.976	24.046	12.531	12.531	0.000	0.000	0.000	0.000
444	A	466	LYS	1	0.839	0.941	26.767	-12.266	-12.266	0.000	0.000	0.000	0.000
445	A	467	TYR	0	-0.028	-0.018	26.453	-0.575	-0.575	0.000	0.000	0.000	0.000
446	A	468	GLY	0	0.049	0.040	28.585	-0.224	-0.224	0.000	0.000	0.000	0.000
447	A	469	ALA	0	0.045	0.008	26.800	0.290	0.290	0.000	0.000	0.000	0.000
448	A	470	LYS	1	0.949	0.969	26.410	-10.012	-10.012	0.000	0.000	0.000	0.000
449	A	471	ALA	0	0.046	0.043	26.150	0.272	0.272	0.000	0.000	0.000	0.000
450	A	472	GLU	-1	-0.716	-0.801	20.577	15.845	15.845	0.000	0.000	0.000	0.000
451	A	473	GLN	0	-0.031	-0.020	21.795	0.427	0.427	0.000	0.000	0.000	0.000
452	A	474	LEU	0	-0.016	-0.001	22.817	0.420	0.420	0.000	0.000	0.000	0.000
453	A	475	ALA	0	0.013	0.009	19.538	0.374	0.374	0.000	0.000	0.000	0.000
454	A	476	ARG	1	0.869	0.914	16.820	-16.946	-16.946	0.000	0.000	0.000	0.000
455	A	477	GLU	-1	-0.782	-0.891	18.435	13.678	13.678	0.000	0.000	0.000	0.000
456	A	478	MET	0	-0.060	-0.017	19.393	-0.135	-0.135	0.000	0.000	0.000	0.000
457	A	479	ALA	0	-0.020	-0.009	14.719	0.296	0.296	0.000	0.000	0.000	0.000
458	A	480	GLY	0	0.024	0.021	15.154	1.363	1.363	0.000	0.000	0.000	0.000
459	A	481	GLN	0	-0.035	-0.014	17.622	0.124	0.124	0.000	0.000	0.000	0.000
460	A	482	ALA	0	0.057	0.027	16.306	0.960	0.960	0.000	0.000	0.000	0.000
461	A	483	LYS	1	0.877	0.911	8.752	-28.833	-28.833	0.000	0.000	0.000	0.000
462	A	484	GLY	0	-0.018	0.000	13.450	-0.207	-0.207	0.000	0.000	0.000	0.000
463	A	485	LYS	1	0.811	0.918	14.192	-14.779	-14.779	0.000	0.000	0.000	0.000
464	A	486	LYS	1	0.882	0.930	16.637	-15.138	-15.138	0.000	0.000	0.000	0.000
465	A	487	ILE	0	-0.016	-0.009	18.754	-0.153	-0.153	0.000	0.000	0.000	0.000
466	A	488	ARG	1	0.802	0.889	21.118	-11.580	-11.580	0.000	0.000	0.000	0.000
467	A	489	ASN	0	0.038	0.005	24.685	-0.152	-0.152	0.000	0.000	0.000	0.000
468	A	490	VAL	0	0.042	0.022	27.617	-0.203	-0.203	0.000	0.000	0.000	0.000
469	A	491	GLU	-1	-0.769	-0.848	29.570	8.998	8.998	0.000	0.000	0.000	0.000
470	A	492	GLU	-1	-0.921	-0.949	29.439	10.247	10.247	0.000	0.000	0.000	0.000
471	A	493	ALA	0	-0.022	-0.003	27.575	-0.049	-0.049	0.000	0.000	0.000	0.000
472	A	494	LEU	0	0.010	-0.004	29.527	-0.117	-0.117	0.000	0.000	0.000	0.000
473	A	495	LYS	1	0.948	0.979	32.882	-8.703	-8.703	0.000	0.000	0.000	0.000
474	A	496	THR	0	-0.056	-0.046	29.702	-0.095	-0.095	0.000	0.000	0.000	0.000
475	A	497	TYR	0	0.007	0.000	31.260	-0.032	-0.032	0.000	0.000	0.000	0.000
476	A	498	GLU	-1	-0.822	-0.916	33.207	8.244	8.244	0.000	0.000	0.000	0.000
477	A	499	LYS	1	0.764	0.885	33.891	-9.432	-9.432	0.000	0.000	0.000	0.000
478	A	500	TYR	0	-0.019	-0.032	33.184	-0.181	-0.181	0.000	0.000	0.000	0.000
479	A	501	ARG	1	0.804	0.902	36.431	-8.289	-8.289	0.000	0.000	0.000	0.000
480	A	502	ALA	0	0.008	-0.006	37.702	-0.036	-0.036	0.000	0.000	0.000	0.000
481	A	503	ASP	-1	-0.803	-0.886	37.943	8.035	8.035	0.000	0.000	0.000	0.000
482	A	504	ILE	0	0.022	0.001	32.883	0.007	0.007	0.000	0.000	0.000	0.000
483	A	505	ASN	0	-0.033	-0.016	36.351	0.124	0.124	0.000	0.000	0.000	0.000
484	A	506	LYS	1	0.859	0.928	39.039	-7.788	-7.788	0.000	0.000	0.000	0.000
485	A	507	LYS	1	0.772	0.919	36.939	-8.855	-8.855	0.000	0.000	0.000	0.000
486	A	508	ILE	0	0.040	0.002	38.441	-0.186	-0.186	0.000	0.000	0.000	0.000
487	A	509	ASN	0	-0.017	-0.011	36.676	0.174	0.174	0.000	0.000	0.000	0.000
488	A	510	ALA	0	0.054	0.036	39.794	-0.090	-0.090	0.000	0.000	0.000	0.000
489	A	511	LYS	1	0.878	0.924	41.130	-7.552	-7.552	0.000	0.000	0.000	0.000
490	A	512	ASP	-1	-0.787	-0.899	37.648	8.107	8.107	0.000	0.000	0.000	0.000
491	A	513	ARG	1	0.838	0.914	36.463	-8.130	-8.130	0.000	0.000	0.000	0.000
492	A	514	ALA	0	0.006	0.008	36.604	0.161	0.161	0.000	0.000	0.000	0.000
493	A	515	ALA	0	0.002	0.003	36.599	0.098	0.098	0.000	0.000	0.000	0.000
494	A	516	ILE	0	-0.003	-0.001	31.364	0.242	0.242	0.000	0.000	0.000	0.000
495	A	517	ALA	0	0.006	0.008	32.327	0.291	0.291	0.000	0.000	0.000	0.000
496	A	518	ALA	0	0.024	0.008	33.364	0.166	0.166	0.000	0.000	0.000	0.000
497	A	519	ALA	0	-0.036	-0.002	30.932	0.113	0.113	0.000	0.000	0.000	0.000
498	A	520	LEU	0	0.008	-0.007	28.082	0.312	0.312	0.000	0.000	0.000	0.000
499	A	521	GLU	-1	-0.824	-0.906	29.200	9.208	9.208	0.000	0.000	0.000	0.000
500	A	522	SER	0	-0.068	-0.032	31.395	-0.080	-0.080	0.000	0.000	0.000	0.000
501	A	523	VAL	0	-0.043	-0.003	25.605	0.238	0.238	0.000	0.000	0.000	0.000
502	A	524	LYS	1	0.913	0.956	25.736	-11.578	-11.578	0.000	0.000	0.000	0.000
503	A	525	LEU	0	-0.002	-0.016	21.143	0.505	0.505	0.000	0.000	0.000	0.000
504	A	526	SER	0	0.003	-0.025	21.554	0.629	0.629	0.000	0.000	0.000	0.000
505	A	527	ASP	-1	-0.828	-0.895	21.145	12.984	12.984	0.000	0.000	0.000	0.000
506	A	528	ILE	0	0.011	0.005	19.932	0.773	0.773	0.000	0.000	0.000	0.000
507	A	529	SER	0	0.009	0.015	17.690	1.492	1.492	0.000	0.000	0.000	0.000
508	A	530	SER	0	0.040	0.020	15.494	1.508	1.508	0.000	0.000	0.000	0.000
509	A	531	ASN	0	0.001	-0.006	14.030	2.230	2.230	0.000	0.000	0.000	0.000
510	A	532	LEU	0	0.033	0.045	13.636	1.386	1.386	0.000	0.000	0.000	0.000
511	A	533	ASN	0	-0.064	-0.036	11.281	2.648	2.648	0.000	0.000	0.000	0.000
512	A	534	ARG	1	0.919	0.977	9.418	-17.829	-17.829	0.000	0.000	0.000	0.000
513	A	535	PHE	0	0.038	0.012	9.052	3.366	3.366	0.000	0.000	0.000	0.000
514	A	536	SER	0	-0.045	-0.041	9.838	0.496	0.496	0.000	0.000	0.000	0.000
515	A	537	ARG	1	0.899	0.948	2.651	-67.830	-64.818	0.530	-1.666	-1.876	0.019
516	A	538	GLY	0	-0.001	-0.002	5.546	5.942	6.008	-0.001	0.001	-0.065	0.000
517	A	539	LEU	0	-0.002	0.005	7.821	-2.072	-2.072	0.000	0.000	0.000	0.000
518	A	540	GLY	0	-0.019	-0.004	6.142	-1.491	-1.491	0.000	0.000	0.000	0.000
519	A	541	TYR	0	-0.081	-0.057	7.214	-3.037	-3.037	0.000	0.000	0.000	0.000
520	A	542	ALA	0	0.041	0.009	6.119	1.996	1.996	0.000	0.000	0.000	0.000
521	A	543	GLY	0	0.017	0.007	8.120	-1.398	-1.398	0.000	0.000	0.000	0.000
522	A	544	LYS	1	0.933	0.977	11.596	-15.204	-15.204	0.000	0.000	0.000	0.000
523	A	545	PHE	0	0.052	0.027	13.555	-0.266	-0.266	0.000	0.000	0.000	0.000
524	A	546	THR	0	-0.054	-0.041	17.672	0.065	0.065	0.000	0.000	0.000	0.000
525	A	547	SER	0	-0.032	-0.022	21.244	-0.525	-0.525	0.000	0.000	0.000	0.000
526	A	548	LEU	0	0.060	0.029	18.688	-0.292	-0.292	0.000	0.000	0.000	0.000
527	A	549	ALA	0	0.033	0.031	23.406	-0.184	-0.184	0.000	0.000	0.000	0.000
528	A	550	ASP	-1	-0.750	-0.869	26.405	11.120	11.120	0.000	0.000	0.000	0.000
529	A	551	TRP	0	-0.001	-0.019	23.396	-0.127	-0.127	0.000	0.000	0.000	0.000
530	A	552	ILE	0	0.037	0.004	23.023	-0.129	-0.129	0.000	0.000	0.000	0.000
531	A	553	THR	0	-0.025	-0.012	27.200	-0.390	-0.390	0.000	0.000	0.000	0.000
532	A	554	GLU	-1	-0.810	-0.909	29.871	8.994	8.994	0.000	0.000	0.000	0.000
533	A	555	PHE	0	0.018	0.010	25.558	-0.256	-0.256	0.000	0.000	0.000	0.000
534	A	556	GLY	0	0.009	0.009	30.208	-0.204	-0.204	0.000	0.000	0.000	0.000
535	A	557	LYS	1	0.831	0.892	32.598	-9.235	-9.235	0.000	0.000	0.000	0.000
536	A	558	ALA	0	-0.020	-0.009	32.516	-0.274	-0.274	0.000	0.000	0.000	0.000
537	A	559	VAL	0	-0.007	0.008	32.274	-0.165	-0.165	0.000	0.000	0.000	0.000
538	A	560	ARG	1	0.791	0.889	35.048	-8.818	-8.818	0.000	0.000	0.000	0.000
539	A	561	THR	0	-0.012	-0.007	38.059	-0.243	-0.243	0.000	0.000	0.000	0.000
540	A	562	GLU	-1	-0.710	-0.814	37.070	8.655	8.655	0.000	0.000	0.000	0.000
541	A	563	ASN	0	-0.047	-0.052	37.228	0.098	0.098	0.000	0.000	0.000	0.000
542	A	564	TRP	0	0.033	0.011	30.827	0.156	0.156	0.000	0.000	0.000	0.000
543	A	565	ARG	1	0.836	0.875	32.279	-8.600	-8.600	0.000	0.000	0.000	0.000
544	A	566	PRO	0	-0.018	0.004	32.003	0.254	0.254	0.000	0.000	0.000	0.000
545	A	567	LEU	0	0.047	0.032	27.124	0.222	0.222	0.000	0.000	0.000	0.000
546	A	568	PHE	0	0.009	0.006	27.697	0.499	0.499	0.000	0.000	0.000	0.000
547	A	569	VAL	0	0.019	-0.003	27.272	0.361	0.361	0.000	0.000	0.000	0.000
548	A	570	LYS	1	0.842	0.919	26.598	-11.019	-11.019	0.000	0.000	0.000	0.000
549	A	571	THR	0	-0.003	-0.014	22.478	0.544	0.544	0.000	0.000	0.000	0.000
550	A	572	GLU	-1	-0.832	-0.900	22.376	12.860	12.860	0.000	0.000	0.000	0.000
551	A	573	THR	0	-0.099	-0.040	23.110	0.130	0.130	0.000	0.000	0.000	0.000
552	A	574	ILE	0	-0.035	-0.006	20.542	-0.088	-0.088	0.000	0.000	0.000	0.000
553	A	575	ILE	0	-0.005	0.007	15.517	0.725	0.725	0.000	0.000	0.000	0.000
554	A	576	ALA	0	0.015	0.014	15.065	-0.363	-0.363	0.000	0.000	0.000	0.000
555	A	577	GLY	0	0.019	0.009	14.784	-0.443	-0.443	0.000	0.000	0.000	0.000
556	A	578	ASN	0	-0.001	-0.024	15.781	0.034	0.034	0.000	0.000	0.000	0.000
557	A	579	ALA	0	0.011	0.016	13.632	-0.361	-0.361	0.000	0.000	0.000	0.000
558	A	580	ALA	0	0.063	0.022	15.607	0.299	0.299	0.000	0.000	0.000	0.000
559	A	581	THR	0	0.017	0.002	10.610	-0.606	-0.606	0.000	0.000	0.000	0.000
560	A	582	ALA	0	-0.011	0.005	13.491	0.641	0.641	0.000	0.000	0.000	0.000
561	A	583	LEU	0	0.027	0.015	14.258	-0.347	-0.347	0.000	0.000	0.000	0.000
562	A	584	VAL	0	-0.008	-0.003	15.376	-0.572	-0.572	0.000	0.000	0.000	0.000
563	A	585	ALA	0	0.038	0.028	12.824	-0.368	-0.368	0.000	0.000	0.000	0.000
564	A	586	LEU	0	-0.015	0.007	14.813	-0.462	-0.462	0.000	0.000	0.000	0.000
565	A	587	VAL	0	0.026	0.001	17.921	-0.615	-0.615	0.000	0.000	0.000	0.000
566	A	588	PHE	0	0.015	0.000	15.190	-0.677	-0.677	0.000	0.000	0.000	0.000
567	A	589	SER	0	-0.024	-0.020	16.429	-0.050	-0.050	0.000	0.000	0.000	0.000
568	A	590	ILE	0	-0.019	-0.007	18.505	-0.536	-0.536	0.000	0.000	0.000	0.000
569	A	591	LEU	0	-0.019	-0.006	21.310	-0.619	-0.619	0.000	0.000	0.000	0.000
570	A	592	THR	0	-0.065	-0.037	18.649	-0.247	-0.247	0.000	0.000	0.000	0.000
571	A	593	GLY	0	-0.005	-0.009	21.375	0.055	0.055	0.000	0.000	0.000	0.000
572	A	594	SER	0	-0.048	-0.023	23.880	-0.614	-0.614	0.000	0.000	0.000	0.000
573	A	595	ALA	0	0.028	0.017	27.022	0.091	0.091	0.000	0.000	0.000	0.000
574	A	596	LEU	0	-0.006	-0.001	27.110	0.153	0.153	0.000	0.000	0.000	0.000
575	A	597	GLY	0	0.036	0.024	30.307	-0.339	-0.339	0.000	0.000	0.000	0.000
576	A	598	ILE	0	0.018	0.000	30.234	0.242	0.242	0.000	0.000	0.000	0.000
577	A	599	ILE	0	0.002	0.012	31.136	0.171	0.171	0.000	0.000	0.000	0.000
578	A	600	GLY	0	0.034	0.014	31.013	0.035	0.035	0.000	0.000	0.000	0.000
579	A	601	TYR	0	-0.024	-0.029	23.099	0.345	0.345	0.000	0.000	0.000	0.000
580	A	602	GLY	0	0.033	0.011	27.378	0.343	0.343	0.000	0.000	0.000	0.000
581	A	603	LEU	0	-0.008	-0.005	29.451	0.144	0.144	0.000	0.000	0.000	0.000
582	A	604	LEU	0	0.015	0.009	25.001	0.113	0.113	0.000	0.000	0.000	0.000
583	A	605	MET	0	0.015	0.028	21.535	0.482	0.482	0.000	0.000	0.000	0.000
584	A	606	ALA	0	-0.011	0.002	25.804	0.173	0.173	0.000	0.000	0.000	0.000
585	A	607	VAL	0	-0.018	-0.006	27.385	-0.002	-0.002	0.000	0.000	0.000	0.000
586	A	608	THR	0	-0.023	-0.042	21.581	0.215	0.215	0.000	0.000	0.000	0.000
587	A	609	GLY	0	0.018	0.002	23.830	0.347	0.347	0.000	0.000	0.000	0.000
588	A	610	ALA	0	-0.002	0.001	25.173	0.077	0.077	0.000	0.000	0.000	0.000
589	A	611	LEU	0	0.040	0.029	23.768	-0.193	-0.193	0.000	0.000	0.000	0.000
590	A	612	ILE	0	-0.008	0.014	19.072	0.445	0.445	0.000	0.000	0.000	0.000
591	A	613	ASP	-1	-0.851	-0.933	22.474	12.458	12.458	0.000	0.000	0.000	0.000
592	A	614	GLU	-1	-0.695	-0.778	24.902	9.584	9.584	0.000	0.000	0.000	0.000
593	A	615	SER	0	-0.057	-0.047	25.933	-0.096	-0.096	0.000	0.000	0.000	0.000
594	A	616	LEU	0	-0.017	-0.003	21.719	-0.086	-0.086	0.000	0.000	0.000	0.000
595	A	617	VAL	0	0.002	0.010	26.198	-0.092	-0.092	0.000	0.000	0.000	0.000
596	A	618	GLU	-1	-0.838	-0.896	29.325	9.432	9.432	0.000	0.000	0.000	0.000
597	A	619	LYS	1	0.860	0.915	25.667	-12.580	-12.580	0.000	0.000	0.000	0.000
598	A	620	ALA	0	0.022	0.009	27.894	-0.157	-0.157	0.000	0.000	0.000	0.000
599	A	621	ASN	0	-0.039	-0.048	29.598	-0.237	-0.237	0.000	0.000	0.000	0.000
600	A	622	LYS	1	0.778	0.880	32.455	-9.848	-9.848	0.000	0.000	0.000	0.000
601	A	623	PHE	0	-0.037	-0.020	28.709	0.020	0.020	0.000	0.000	0.000	0.000
602	A	624	TRP	0	0.001	0.019	32.034	-0.190	-0.190	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:GLU)