FMO DATABASE

FMODB ID: YY3V2

Calculation Name: 4IN3-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IN3

Chain ID: B

ChEMBL ID:

UniProt ID: Q05029

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	604
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13940268.322786
FMO2-HF: Nuclear repulsion	13697373.491111
FMO2-HF: Total energy	-242894.831675
FMO2-MP2: Total energy	-243603.638626

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(B:2:LEU)

Summations of interaction energy for fragment #1(B:2: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.
-7.482	-3.27	0.4	-1.61	-3.001	0.004

Interaction energy analysis for fragmet #1(B:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / q_NPA : 0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	4	GLN	0	-0.022	0.024	3.802	-0.232	1.611	-0.031	-0.870	-0.942	0.002
4	B	5	THR	0	0.065	-0.002	3.600	-1.373	-0.667	0.030	-0.265	-0.471	0.001
5	B	6	SER	0	-0.062	-0.052	3.892	-1.330	-1.059	0.002	-0.094	-0.178	0.000
6	B	7	ILE	0	0.032	0.011	5.890	-0.372	-0.372	0.000	0.000	0.000	0.000
7	B	8	PRO	0	-0.033	-0.003	8.100	0.147	0.147	0.000	0.000	0.000	0.000
8	B	9	GLU	-1	-0.929	-0.975	11.754	0.131	0.131	0.000	0.000	0.000	0.000
9	B	10	VAL	0	-0.037	-0.018	14.886	0.020	0.020	0.000	0.000	0.000	0.000
10	B	11	LYS	1	0.857	0.944	18.603	-0.108	-0.108	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.937	-0.990	20.809	0.061	0.061	0.000	0.000	0.000	0.000
12	B	13	ASP	-1	-0.989	-0.991	23.232	0.069	0.069	0.000	0.000	0.000	0.000
13	B	14	VAL	0	0.004	0.003	26.863	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	15	ILE	0	0.027	0.005	23.851	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	16	GLY	0	0.000	0.008	24.570	-0.007	-0.007	0.000	0.000	0.000	0.000
16	B	17	TYR	0	0.012	0.008	25.445	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	18	ALA	0	0.016	0.001	22.518	-0.006	-0.006	0.000	0.000	0.000	0.000
18	B	19	LEU	0	0.062	0.012	22.317	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	20	HIS	0	0.002	0.017	25.692	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	21	GLN	0	0.061	0.027	27.034	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	22	ARG	1	0.863	0.955	21.831	0.091	0.091	0.000	0.000	0.000	0.000
22	B	23	ARG	1	0.918	0.940	27.243	0.024	0.024	0.000	0.000	0.000	0.000
23	B	24	ALA	0	-0.021	0.001	30.194	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	25	ARG	1	0.871	0.914	28.490	0.017	0.017	0.000	0.000	0.000	0.000
25	B	26	VAL	0	0.039	0.041	29.035	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	27	GLY	0	-0.027	-0.008	30.776	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	28	GLN	0	-0.111	-0.056	32.023	0.003	0.003	0.000	0.000	0.000	0.000
28	B	29	PHE	0	0.027	0.024	26.551	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	30	GLN	0	-0.043	-0.031	29.893	0.002	0.002	0.000	0.000	0.000	0.000
30	B	31	ASP	-1	-0.851	-0.924	26.865	-0.096	-0.096	0.000	0.000	0.000	0.000
31	B	32	LEU	0	-0.027	-0.014	23.560	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	33	GLY	0	0.002	0.031	24.022	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	34	PRO	0	-0.049	-0.027	22.365	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	35	PRO	0	0.019	0.013	16.918	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	36	ASP	-1	-0.871	-0.955	15.831	-0.203	-0.203	0.000	0.000	0.000	0.000
36	B	37	LEU	0	-0.067	-0.014	16.077	-0.015	-0.015	0.000	0.000	0.000	0.000
37	B	38	ILE	0	0.012	0.004	12.402	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	39	THR	0	0.056	0.052	16.230	0.022	0.022	0.000	0.000	0.000	0.000
39	B	91	PHE	0	-0.036	-0.061	16.822	0.008	0.008	0.000	0.000	0.000	0.000
40	B	92	PHE	0	0.017	0.016	10.351	-0.017	-0.017	0.000	0.000	0.000	0.000
41	B	93	TYR	0	0.020	-0.002	14.942	-0.019	-0.019	0.000	0.000	0.000	0.000
42	B	94	CYS	0	-0.018	0.010	10.687	-0.051	-0.051	0.000	0.000	0.000	0.000
43	B	95	MET	0	-0.040	-0.011	11.296	0.055	0.055	0.000	0.000	0.000	0.000
44	B	96	GLY	0	0.091	0.036	10.749	-0.094	-0.094	0.000	0.000	0.000	0.000
45	B	97	ILE	0	0.003	0.041	11.145	-0.069	-0.069	0.000	0.000	0.000	0.000
46	B	98	ASP	-1	-0.807	-0.906	12.590	-0.279	-0.279	0.000	0.000	0.000	0.000
47	B	99	THR	0	0.008	-0.019	14.506	0.021	0.021	0.000	0.000	0.000	0.000
48	B	100	SER	0	-0.082	-0.038	17.885	0.034	0.034	0.000	0.000	0.000	0.000
49	B	101	ASP	-1	-0.808	-0.877	19.073	-0.139	-0.139	0.000	0.000	0.000	0.000
50	B	102	PRO	0	-0.012	0.011	18.912	-0.015	-0.015	0.000	0.000	0.000	0.000
51	B	103	THR	0	-0.040	-0.062	19.495	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	104	SER	0	0.043	0.066	15.622	0.007	0.007	0.000	0.000	0.000	0.000
53	B	105	ILE	0	0.062	0.031	14.636	-0.028	-0.028	0.000	0.000	0.000	0.000
54	B	106	THR	0	-0.144	-0.107	14.967	0.001	0.001	0.000	0.000	0.000	0.000
55	B	107	ILE	0	0.010	0.002	12.205	0.020	0.020	0.000	0.000	0.000	0.000
56	B	108	PHE	0	0.048	0.022	8.643	0.011	0.011	0.000	0.000	0.000	0.000
57	B	109	ALA	0	0.032	0.007	10.534	-0.022	-0.022	0.000	0.000	0.000	0.000
58	B	110	LYS	1	0.799	0.896	12.712	0.121	0.121	0.000	0.000	0.000	0.000
59	B	111	LYS	1	0.949	0.968	7.977	0.376	0.376	0.000	0.000	0.000	0.000
60	B	112	ILE	0	0.024	0.011	7.321	0.043	0.043	0.000	0.000	0.000	0.000
61	B	113	THR	0	-0.105	-0.066	9.194	0.115	0.115	0.000	0.000	0.000	0.000
62	B	114	ASP	-1	-0.872	-0.903	10.599	0.019	0.019	0.000	0.000	0.000	0.000
63	B	115	LEU	0	-0.111	-0.042	4.852	0.073	0.073	0.000	0.000	0.000	0.000
64	B	116	PHE	0	-0.001	0.012	8.836	0.170	0.170	0.000	0.000	0.000	0.000
65	B	135	ILE	0	0.009	0.011	15.149	0.010	0.010	0.000	0.000	0.000	0.000
66	B	136	SER	0	-0.050	-0.055	18.160	-0.008	-0.008	0.000	0.000	0.000	0.000
67	B	137	ILE	0	0.034	0.048	15.022	0.004	0.004	0.000	0.000	0.000	0.000
68	B	138	SER	0	-0.043	-0.037	18.307	0.014	0.014	0.000	0.000	0.000	0.000
69	B	139	SER	0	0.053	0.037	19.279	0.001	0.001	0.000	0.000	0.000	0.000
70	B	140	TRP	0	0.054	0.014	20.920	0.022	0.022	0.000	0.000	0.000	0.000
71	B	141	ASN	0	0.025	0.013	23.125	-0.012	-0.012	0.000	0.000	0.000	0.000
72	B	142	ALA	0	0.028	0.012	25.794	0.009	0.009	0.000	0.000	0.000	0.000
73	B	143	PHE	0	-0.042	-0.017	26.107	0.007	0.007	0.000	0.000	0.000	0.000
74	B	144	ARG	1	0.852	0.910	30.138	0.090	0.090	0.000	0.000	0.000	0.000
75	B	145	LYS	1	0.961	0.998	30.098	0.065	0.065	0.000	0.000	0.000	0.000
76	B	146	TYR	0	-0.004	0.009	28.186	0.007	0.007	0.000	0.000	0.000	0.000
77	B	147	ASP	-1	-0.786	-0.910	24.839	-0.094	-0.094	0.000	0.000	0.000	0.000
78	B	148	VAL	0	-0.002	0.000	23.101	0.010	0.010	0.000	0.000	0.000	0.000
79	B	149	ASN	0	-0.098	-0.039	22.742	0.000	0.000	0.000	0.000	0.000	0.000
80	B	150	ILE	0	0.024	0.005	19.260	0.006	0.006	0.000	0.000	0.000	0.000
81	B	151	ILE	0	-0.005	0.008	20.475	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	152	VAL	0	-0.011	0.005	18.201	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	153	HIS	0	0.030	-0.011	20.748	0.018	0.018	0.000	0.000	0.000	0.000
84	B	154	ILE	0	0.022	0.020	22.659	-0.004	-0.004	0.000	0.000	0.000	0.000
85	B	155	PRO	0	-0.024	-0.017	25.391	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	156	GLY	0	0.032	0.031	26.802	0.000	0.000	0.000	0.000	0.000	0.000
87	B	157	THR	0	-0.095	-0.056	26.732	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	158	VAL	0	0.001	0.001	22.772	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	159	GLN	0	0.051	0.020	24.911	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	160	THR	0	0.007	0.002	23.631	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	161	TYR	0	-0.068	-0.033	25.880	0.007	0.007	0.000	0.000	0.000	0.000
92	B	162	ILE	0	-0.002	0.002	26.998	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	163	ILE	0	0.001	0.012	28.594	0.008	0.008	0.000	0.000	0.000	0.000
94	B	164	ASN	0	0.048	0.025	30.475	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	165	SER	0	0.065	0.005	33.170	0.001	0.001	0.000	0.000	0.000	0.000
96	B	166	ASP	-1	-0.969	-0.974	34.288	-0.035	-0.035	0.000	0.000	0.000	0.000
97	B	167	GLY	0	0.002	0.002	33.543	0.003	0.003	0.000	0.000	0.000	0.000
98	B	168	GLU	-1	-0.991	-0.993	34.399	-0.020	-0.020	0.000	0.000	0.000	0.000
99	B	169	GLN	0	-0.037	-0.018	31.147	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	170	SER	0	-0.017	-0.003	32.332	0.000	0.000	0.000	0.000	0.000	0.000
101	B	171	GLN	0	-0.005	-0.011	30.113	0.005	0.005	0.000	0.000	0.000	0.000
102	B	172	LEU	0	0.007	0.002	26.950	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	173	PRO	0	-0.019	0.006	28.625	0.002	0.002	0.000	0.000	0.000	0.000
104	B	187	LEU	0	0.044	0.006	32.534	0.002	0.002	0.000	0.000	0.000	0.000
105	B	188	ASN	0	-0.012	-0.023	31.853	-0.008	-0.008	0.000	0.000	0.000	0.000
106	B	189	VAL	0	0.056	0.044	27.907	0.003	0.003	0.000	0.000	0.000	0.000
107	B	190	ASN	0	0.038	0.002	27.326	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	191	MET	0	0.014	0.012	27.166	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	192	ILE	0	0.003	0.019	26.553	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	193	TRP	0	0.043	0.007	22.365	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	194	ALA	0	0.032	0.023	23.230	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	195	GLU	-1	-0.896	-0.952	24.457	-0.108	-0.108	0.000	0.000	0.000	0.000
113	B	196	THR	0	-0.016	-0.030	22.543	-0.009	-0.009	0.000	0.000	0.000	0.000
114	B	197	PHE	0	0.041	0.037	17.387	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	198	MET	0	-0.049	0.000	20.544	-0.018	-0.018	0.000	0.000	0.000	0.000
116	B	199	SER	0	-0.072	-0.040	22.672	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	200	GLY	0	0.048	0.020	19.160	0.003	0.003	0.000	0.000	0.000	0.000
118	B	201	ILE	0	0.030	0.024	16.928	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	202	VAL	0	-0.021	-0.023	18.999	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	203	ARG	1	0.842	0.900	19.005	0.176	0.176	0.000	0.000	0.000	0.000
121	B	204	ASP	-1	-0.806	-0.920	14.935	-0.326	-0.326	0.000	0.000	0.000	0.000
122	B	205	ILE	0	-0.034	-0.006	16.475	-0.013	-0.013	0.000	0.000	0.000	0.000
123	B	206	MET	0	-0.019	-0.021	18.738	0.013	0.013	0.000	0.000	0.000	0.000
124	B	207	ILE	0	-0.024	0.008	16.646	0.022	0.022	0.000	0.000	0.000	0.000
125	B	208	MET	0	-0.032	0.003	15.262	0.011	0.011	0.000	0.000	0.000	0.000
126	B	209	LYS	1	0.866	0.941	18.557	0.166	0.166	0.000	0.000	0.000	0.000
127	B	210	ASP	-1	-0.850	-0.933	22.064	-0.113	-0.113	0.000	0.000	0.000	0.000
128	B	211	ASN	0	-0.109	-0.073	20.792	0.031	0.031	0.000	0.000	0.000	0.000
129	B	212	ARG	1	0.981	1.002	21.524	0.179	0.179	0.000	0.000	0.000	0.000
130	B	213	ALA	0	-0.070	-0.042	23.019	0.003	0.003	0.000	0.000	0.000	0.000
131	B	214	ASP	-1	-0.946	-0.961	24.255	-0.062	-0.062	0.000	0.000	0.000	0.000
132	B	215	GLY	0	-0.052	-0.031	21.225	0.005	0.005	0.000	0.000	0.000	0.000
133	B	216	GLU	-1	-0.802	-0.926	16.313	-0.266	-0.266	0.000	0.000	0.000	0.000
134	B	217	SER	0	-0.108	-0.036	17.594	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	218	GLN	0	0.068	0.027	14.987	0.015	0.015	0.000	0.000	0.000	0.000
136	B	219	ASN	0	-0.027	-0.011	18.150	0.025	0.025	0.000	0.000	0.000	0.000
137	B	220	LEU	0	-0.048	-0.016	17.577	0.020	0.020	0.000	0.000	0.000	0.000
138	B	221	VAL	0	0.033	0.017	15.480	-0.014	-0.014	0.000	0.000	0.000	0.000
139	B	222	GLU	-1	-0.809	-0.912	14.537	0.009	0.009	0.000	0.000	0.000	0.000
140	B	223	THR	0	-0.043	-0.018	13.046	0.002	0.002	0.000	0.000	0.000	0.000
141	B	224	LEU	0	0.054	0.050	6.240	0.040	0.040	0.000	0.000	0.000	0.000
142	B	225	ILE	0	-0.037	-0.039	8.654	0.017	0.017	0.000	0.000	0.000	0.000
143	B	226	PHE	0	0.059	0.039	5.124	-0.154	-0.154	0.000	0.000	0.000	0.000
144	B	227	ASN	0	0.041	0.004	7.820	0.266	0.266	0.000	0.000	0.000	0.000
145	B	228	PRO	0	0.031	0.029	9.887	-0.055	-0.055	0.000	0.000	0.000	0.000
146	B	229	PHE	0	-0.073	-0.051	12.600	0.043	0.043	0.000	0.000	0.000	0.000
147	B	230	THR	0	-0.027	-0.040	8.027	-0.042	-0.042	0.000	0.000	0.000	0.000
148	B	231	SER	0	-0.082	-0.071	9.336	-0.061	-0.061	0.000	0.000	0.000	0.000
149	B	232	GLY	0	0.045	0.040	10.311	0.049	0.049	0.000	0.000	0.000	0.000
150	B	233	GLU	-1	-0.913	-0.957	11.548	-0.453	-0.453	0.000	0.000	0.000	0.000
151	B	234	LEU	0	-0.119	-0.065	14.461	0.033	0.033	0.000	0.000	0.000	0.000
152	B	235	GLU	-1	-0.886	-0.956	16.807	-0.189	-0.189	0.000	0.000	0.000	0.000
153	B	236	ASP	-1	-0.936	-0.951	16.400	-0.342	-0.342	0.000	0.000	0.000	0.000
154	B	237	VAL	0	0.103	0.041	14.060	0.034	0.034	0.000	0.000	0.000	0.000
155	B	238	ALA	0	0.031	0.016	17.183	0.028	0.028	0.000	0.000	0.000	0.000
156	B	239	ASN	0	0.019	-0.003	19.555	0.029	0.029	0.000	0.000	0.000	0.000
157	B	240	ASN	0	0.036	0.031	20.078	0.039	0.039	0.000	0.000	0.000	0.000
158	B	241	PHE	0	0.017	0.003	20.862	0.023	0.023	0.000	0.000	0.000	0.000
159	B	242	ILE	0	-0.025	-0.022	22.705	0.022	0.022	0.000	0.000	0.000	0.000
160	B	243	LYS	1	0.896	0.928	25.051	0.165	0.165	0.000	0.000	0.000	0.000
161	B	244	LEU	0	-0.020	-0.010	23.461	0.015	0.015	0.000	0.000	0.000	0.000
162	B	245	PHE	0	0.004	-0.002	26.623	0.009	0.009	0.000	0.000	0.000	0.000
163	B	246	PRO	0	-0.002	-0.019	28.163	0.007	0.007	0.000	0.000	0.000	0.000
164	B	247	LEU	0	-0.033	-0.010	29.389	0.008	0.008	0.000	0.000	0.000	0.000
165	B	248	VAL	0	-0.021	-0.017	27.297	0.008	0.008	0.000	0.000	0.000	0.000
166	B	249	TYR	0	0.041	0.035	30.641	0.000	0.000	0.000	0.000	0.000	0.000
167	B	250	GLU	-1	-0.947	-0.979	32.487	-0.072	-0.072	0.000	0.000	0.000	0.000
168	B	251	LYS	1	0.866	0.936	32.066	0.101	0.101	0.000	0.000	0.000	0.000
169	B	252	GLY	0	0.046	0.012	31.154	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	253	VAL	0	0.017	0.005	31.890	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	254	TYR	0	-0.064	-0.025	32.769	0.004	0.004	0.000	0.000	0.000	0.000
172	B	255	LEU	0	-0.047	-0.015	26.842	0.001	0.001	0.000	0.000	0.000	0.000
173	B	256	ASP	-1	-0.843	-0.912	29.730	-0.078	-0.078	0.000	0.000	0.000	0.000
174	B	257	ALA	0	-0.035	-0.036	31.077	-0.006	-0.006	0.000	0.000	0.000	0.000
175	B	258	PRO	0	0.063	0.032	28.475	0.003	0.003	0.000	0.000	0.000	0.000
176	B	259	THR	0	-0.010	0.013	30.206	0.007	0.007	0.000	0.000	0.000	0.000
177	B	260	HIS	0	-0.022	-0.009	30.149	0.007	0.007	0.000	0.000	0.000	0.000
178	B	261	VAL	0	-0.022	-0.007	33.056	0.003	0.003	0.000	0.000	0.000	0.000
179	B	262	LEU	0	-0.031	-0.027	35.660	0.000	0.000	0.000	0.000	0.000	0.000
180	B	263	ASN	0	-0.089	-0.049	38.661	0.003	0.003	0.000	0.000	0.000	0.000
181	B	264	PRO	0	0.007	0.016	35.242	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	265	SER	0	-0.031	-0.026	36.097	0.002	0.002	0.000	0.000	0.000	0.000
183	B	266	LEU	0	0.026	0.027	35.597	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	267	THR	0	-0.017	0.006	34.887	-0.007	-0.007	0.000	0.000	0.000	0.000
185	B	268	ASN	0	-0.015	-0.016	33.663	-0.009	-0.009	0.000	0.000	0.000	0.000
186	B	269	ASN	0	-0.017	-0.033	31.046	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	270	TYR	0	0.047	0.010	26.281	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	271	LEU	0	-0.007	0.029	26.232	-0.012	-0.012	0.000	0.000	0.000	0.000
189	B	272	VAL	0	0.002	0.003	26.932	-0.011	-0.011	0.000	0.000	0.000	0.000
190	B	273	GLU	-1	-0.869	-0.907	26.793	-0.126	-0.126	0.000	0.000	0.000	0.000
191	B	274	THR	0	0.032	-0.004	21.642	-0.011	-0.011	0.000	0.000	0.000	0.000
192	B	275	LEU	0	-0.007	0.002	23.413	-0.014	-0.014	0.000	0.000	0.000	0.000
193	B	276	VAL	0	-0.028	-0.017	25.055	-0.008	-0.008	0.000	0.000	0.000	0.000
194	B	277	GLU	-1	-0.816	-0.880	21.574	-0.191	-0.191	0.000	0.000	0.000	0.000
195	B	278	ILE	0	0.055	0.025	19.713	-0.012	-0.012	0.000	0.000	0.000	0.000
196	B	279	VAL	0	-0.030	0.020	21.674	-0.010	-0.010	0.000	0.000	0.000	0.000
197	B	280	ARG	1	0.780	0.886	21.715	0.202	0.202	0.000	0.000	0.000	0.000
198	B	281	LEU	0	-0.058	-0.035	17.637	0.002	0.002	0.000	0.000	0.000	0.000
199	B	282	THR	0	-0.005	-0.050	18.344	-0.009	-0.009	0.000	0.000	0.000	0.000
200	B	283	LYS	1	0.965	0.998	20.593	0.183	0.183	0.000	0.000	0.000	0.000
201	B	284	SER	0	0.067	0.051	22.515	0.006	0.006	0.000	0.000	0.000	0.000
202	B	285	LEU	0	0.010	-0.012	24.526	0.010	0.010	0.000	0.000	0.000	0.000
203	B	286	GLU	-1	-0.953	-0.980	27.792	-0.149	-0.149	0.000	0.000	0.000	0.000
204	B	287	ALA	0	0.004	0.010	26.605	0.008	0.008	0.000	0.000	0.000	0.000
205	B	288	CYS	0	0.053	0.021	27.594	0.008	0.008	0.000	0.000	0.000	0.000
206	B	289	ARG	1	0.968	0.992	29.286	0.107	0.107	0.000	0.000	0.000	0.000
207	B	290	LYS	1	0.923	0.960	31.660	0.122	0.122	0.000	0.000	0.000	0.000
208	B	291	MET	0	-0.063	-0.012	28.995	0.009	0.009	0.000	0.000	0.000	0.000
209	B	292	LEU	0	0.086	0.024	31.641	0.005	0.005	0.000	0.000	0.000	0.000
210	B	293	LYS	1	0.939	0.956	34.087	0.089	0.089	0.000	0.000	0.000	0.000
211	B	294	LYS	1	0.895	0.960	33.227	0.106	0.106	0.000	0.000	0.000	0.000
212	B	295	LEU	0	0.001	0.005	33.512	0.003	0.003	0.000	0.000	0.000	0.000
213	B	296	ILE	0	0.006	0.001	36.923	0.003	0.003	0.000	0.000	0.000	0.000
214	B	297	GLU	-1	-0.954	-0.970	39.733	-0.072	-0.072	0.000	0.000	0.000	0.000
215	B	298	ILE	0	-0.063	-0.016	38.785	0.003	0.003	0.000	0.000	0.000	0.000
216	B	299	HIS	1	0.814	0.909	38.510	0.080	0.080	0.000	0.000	0.000	0.000
217	B	300	PRO	0	0.088	0.046	39.973	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	301	GLU	-1	-0.814	-0.918	39.486	-0.074	-0.074	0.000	0.000	0.000	0.000
219	B	302	ALA	0	-0.032	-0.010	35.771	-0.003	-0.003	0.000	0.000	0.000	0.000
220	B	303	VAL	0	0.014	0.000	36.586	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	304	ILE	0	0.006	0.001	36.971	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	305	ILE	0	0.000	-0.003	31.870	-0.003	-0.003	0.000	0.000	0.000	0.000
223	B	306	LEU	0	-0.021	-0.008	33.192	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	307	ILE	0	0.000	0.007	34.761	-0.003	-0.003	0.000	0.000	0.000	0.000
225	B	308	ARG	1	0.805	0.874	30.224	0.112	0.112	0.000	0.000	0.000	0.000
226	B	309	VAL	0	0.030	0.007	28.986	-0.005	-0.005	0.000	0.000	0.000	0.000
227	B	310	TYR	0	-0.019	-0.014	30.786	-0.006	-0.006	0.000	0.000	0.000	0.000
228	B	311	PHE	0	0.010	0.009	32.432	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	312	ALA	0	-0.003	0.017	27.663	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	313	CYS	0	-0.119	-0.065	28.349	-0.013	-0.013	0.000	0.000	0.000	0.000
231	B	314	ASP	-1	-0.888	-0.935	29.693	-0.120	-0.120	0.000	0.000	0.000	0.000
232	B	315	LEU	0	-0.064	-0.023	32.213	0.005	0.005	0.000	0.000	0.000	0.000
233	B	316	GLU	-1	-0.926	-0.991	35.221	-0.083	-0.083	0.000	0.000	0.000	0.000
234	B	317	ILE	0	0.012	0.002	37.901	0.003	0.003	0.000	0.000	0.000	0.000
235	B	318	ASP	-1	-0.865	-0.927	37.859	-0.085	-0.085	0.000	0.000	0.000	0.000
236	B	319	ALA	0	-0.021	-0.012	37.220	0.002	0.002	0.000	0.000	0.000	0.000
237	B	320	VAL	0	-0.021	-0.015	39.307	0.003	0.003	0.000	0.000	0.000	0.000
238	B	321	ASP	-1	-0.889	-0.935	42.497	-0.062	-0.062	0.000	0.000	0.000	0.000
239	B	322	LEU	0	-0.045	-0.018	39.204	0.002	0.002	0.000	0.000	0.000	0.000
240	B	323	ILE	0	0.015	-0.012	40.265	0.002	0.002	0.000	0.000	0.000	0.000
241	B	324	ASN	0	-0.066	-0.032	43.807	0.003	0.003	0.000	0.000	0.000	0.000
242	B	325	GLU	-1	-0.897	-0.947	45.635	-0.054	-0.054	0.000	0.000	0.000	0.000
243	B	326	GLN	0	-0.039	-0.042	43.154	0.002	0.002	0.000	0.000	0.000	0.000
244	B	327	LEU	0	-0.041	-0.029	45.427	0.002	0.002	0.000	0.000	0.000	0.000
245	B	328	ASN	0	-0.083	-0.037	48.708	0.001	0.001	0.000	0.000	0.000	0.000
246	B	329	SER	0	-0.008	0.012	50.261	0.003	0.003	0.000	0.000	0.000	0.000
247	B	330	PRO	0	-0.019	-0.020	51.844	0.000	0.000	0.000	0.000	0.000	0.000
248	B	331	SER	0	-0.010	-0.011	50.969	0.001	0.001	0.000	0.000	0.000	0.000
249	B	332	SER	0	-0.020	0.022	47.821	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	333	PHE	0	0.074	0.023	43.249	0.001	0.001	0.000	0.000	0.000	0.000
251	B	334	LEU	0	-0.054	-0.013	46.116	0.001	0.001	0.000	0.000	0.000	0.000
252	B	335	ALA	0	-0.088	-0.032	49.184	0.002	0.002	0.000	0.000	0.000	0.000
253	B	336	ASP	-1	-0.865	-0.931	50.890	-0.050	-0.050	0.000	0.000	0.000	0.000
254	B	337	ASP	-1	-0.945	-0.947	53.172	-0.042	-0.042	0.000	0.000	0.000	0.000
255	B	338	SER	0	-0.074	-0.050	53.103	0.001	0.001	0.000	0.000	0.000	0.000
256	B	339	LYS	1	0.994	1.002	52.325	0.038	0.038	0.000	0.000	0.000	0.000
257	B	340	THR	0	-0.009	-0.008	48.810	0.002	0.002	0.000	0.000	0.000	0.000
258	B	341	SER	0	-0.037	-0.016	50.904	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	342	HIS	0	0.090	0.003	47.678	-0.002	-0.002	0.000	0.000	0.000	0.000
260	B	343	ILE	0	0.034	0.009	44.022	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	344	GLN	0	0.013	0.018	44.916	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	345	LEU	0	-0.017	-0.012	46.512	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	346	ILE	0	0.034	0.014	41.491	0.000	0.000	0.000	0.000	0.000	0.000
264	B	347	PHE	0	0.074	0.056	40.135	-0.003	-0.003	0.000	0.000	0.000	0.000
265	B	348	LYS	1	0.976	0.992	43.105	0.046	0.046	0.000	0.000	0.000	0.000
266	B	349	SER	0	-0.067	-0.043	42.838	-0.001	-0.001	0.000	0.000	0.000	0.000
267	B	350	GLU	-1	-0.747	-0.853	38.523	-0.076	-0.076	0.000	0.000	0.000	0.000
268	B	351	LEU	0	0.009	0.004	40.214	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	352	LEU	0	0.013	0.003	42.142	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	353	SER	0	-0.058	-0.054	39.844	0.001	0.001	0.000	0.000	0.000	0.000
271	B	354	ILE	0	-0.023	-0.006	36.847	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	355	GLN	0	0.017	0.010	39.121	0.000	0.000	0.000	0.000	0.000	0.000
273	B	356	SER	0	-0.038	-0.027	42.038	0.000	0.000	0.000	0.000	0.000	0.000
274	B	357	GLU	-1	-0.896	-0.966	35.107	-0.088	-0.088	0.000	0.000	0.000	0.000
275	B	358	PHE	0	0.009	0.010	37.578	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	359	LEU	0	-0.038	-0.037	38.834	0.001	0.001	0.000	0.000	0.000	0.000
277	B	360	LEU	0	-0.069	-0.015	39.698	0.003	0.003	0.000	0.000	0.000	0.000
278	B	361	ASP	-1	-0.868	-0.929	34.707	-0.081	-0.081	0.000	0.000	0.000	0.000
279	B	362	VAL	0	0.004	0.007	35.530	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	363	LYS	1	0.943	0.965	38.125	0.073	0.073	0.000	0.000	0.000	0.000
281	B	364	ARG	1	0.881	0.958	41.431	0.054	0.054	0.000	0.000	0.000	0.000
282	B	365	ASP	-1	-0.856	-0.930	43.352	-0.049	-0.049	0.000	0.000	0.000	0.000
283	B	366	TYR	0	0.058	0.000	42.864	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	367	LYS	1	0.936	0.969	47.046	0.039	0.039	0.000	0.000	0.000	0.000
285	B	368	LEU	0	0.071	0.040	48.175	0.001	0.001	0.000	0.000	0.000	0.000
286	B	369	ALA	0	0.070	0.047	44.393	0.000	0.000	0.000	0.000	0.000	0.000
287	B	370	LYS	1	0.930	0.973	46.309	0.037	0.037	0.000	0.000	0.000	0.000
288	B	371	GLU	-1	-0.935	-0.993	48.565	-0.039	-0.039	0.000	0.000	0.000	0.000
289	B	372	VAL	0	0.000	0.024	45.524	0.001	0.001	0.000	0.000	0.000	0.000
290	B	373	ALA	0	0.011	-0.005	45.309	0.000	0.000	0.000	0.000	0.000	0.000
291	B	374	MET	0	-0.054	-0.022	46.718	0.001	0.001	0.000	0.000	0.000	0.000
292	B	375	GLU	-1	-0.919	-0.949	49.748	-0.041	-0.041	0.000	0.000	0.000	0.000
293	B	376	ALA	0	0.009	-0.003	44.707	0.000	0.000	0.000	0.000	0.000	0.000
294	B	377	VAL	0	-0.018	-0.019	46.554	-0.001	-0.001	0.000	0.000	0.000	0.000
295	B	378	ASN	0	-0.047	-0.029	47.713	0.001	0.001	0.000	0.000	0.000	0.000
296	B	379	CYS	0	-0.109	-0.041	47.369	0.001	0.001	0.000	0.000	0.000	0.000
297	B	380	ALA	0	0.014	0.009	44.425	0.000	0.000	0.000	0.000	0.000	0.000
298	B	381	PRO	0	0.017	0.028	45.537	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	382	ASN	0	-0.017	-0.015	45.643	0.000	0.000	0.000	0.000	0.000	0.000
300	B	383	GLU	-1	-0.762	-0.891	39.325	-0.066	-0.066	0.000	0.000	0.000	0.000
301	B	384	PHE	0	0.007	-0.001	36.682	0.002	0.002	0.000	0.000	0.000	0.000
302	B	385	LYS	1	0.937	0.965	34.787	0.087	0.087	0.000	0.000	0.000	0.000
303	B	386	THR	0	0.032	0.024	39.447	0.000	0.000	0.000	0.000	0.000	0.000
304	B	387	TRP	0	0.045	0.004	43.008	0.002	0.002	0.000	0.000	0.000	0.000
305	B	388	TYR	0	-0.019	0.005	36.055	0.000	0.000	0.000	0.000	0.000	0.000
306	B	389	LEU	0	0.021	0.005	38.515	0.001	0.001	0.000	0.000	0.000	0.000
307	B	390	LEU	0	0.023	0.014	41.908	0.002	0.002	0.000	0.000	0.000	0.000
308	B	391	THR	0	-0.035	-0.030	43.477	0.003	0.003	0.000	0.000	0.000	0.000
309	B	392	ARG	1	0.850	0.916	36.015	0.071	0.071	0.000	0.000	0.000	0.000
310	B	393	ILE	0	-0.014	-0.008	42.850	0.001	0.001	0.000	0.000	0.000	0.000
311	B	394	TYR	0	-0.012	-0.026	45.309	0.002	0.002	0.000	0.000	0.000	0.000
312	B	395	ILE	0	0.015	0.011	42.549	0.002	0.002	0.000	0.000	0.000	0.000
313	B	396	LYS	1	0.895	0.971	40.576	0.055	0.055	0.000	0.000	0.000	0.000
314	B	397	LEU	0	-0.107	-0.035	46.084	0.002	0.002	0.000	0.000	0.000	0.000
315	B	398	ASN	0	-0.035	-0.024	48.942	0.002	0.002	0.000	0.000	0.000	0.000
316	B	399	ASP	-1	-0.870	-0.907	50.320	-0.028	-0.028	0.000	0.000	0.000	0.000
317	B	400	MET	0	0.007	-0.012	47.477	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	401	SER	0	-0.065	-0.023	50.911	0.001	0.001	0.000	0.000	0.000	0.000
319	B	402	ASN	0	-0.009	-0.020	52.125	0.001	0.001	0.000	0.000	0.000	0.000
320	B	403	ALA	0	0.033	0.026	47.111	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	404	LEU	0	0.032	0.017	48.097	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	405	LEU	0	-0.047	-0.026	49.904	0.000	0.000	0.000	0.000	0.000	0.000
323	B	406	SER	0	-0.050	-0.035	48.242	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	407	LEU	0	0.055	0.050	42.992	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	408	ASN	0	-0.013	-0.032	46.045	0.000	0.000	0.000	0.000	0.000	0.000
326	B	409	ALA	0	-0.064	-0.022	48.390	0.000	0.000	0.000	0.000	0.000	0.000
327	B	410	CYS	0	-0.022	0.010	42.251	-0.002	-0.002	0.000	0.000	0.000	0.000
328	B	411	PRO	0	0.012	0.033	42.534	0.002	0.002	0.000	0.000	0.000	0.000
329	B	412	MET	0	0.027	0.039	40.469	-0.003	-0.003	0.000	0.000	0.000	0.000
330	B	413	SER	0	0.010	0.011	35.989	0.001	0.001	0.000	0.000	0.000	0.000
331	B	414	GLN	0	-0.039	-0.036	37.994	0.001	0.001	0.000	0.000	0.000	0.000
332	B	415	VAL	0	-0.027	-0.007	36.895	0.002	0.002	0.000	0.000	0.000	0.000
333	B	416	LYS	1	0.889	0.952	32.875	0.074	0.074	0.000	0.000	0.000	0.000
334	B	417	GLU	-1	-0.880	-0.924	30.206	-0.050	-0.050	0.000	0.000	0.000	0.000
335	B	418	LYS	1	0.883	0.940	24.421	0.087	0.087	0.000	0.000	0.000	0.000
336	B	419	TYR	0	0.034	0.021	20.358	0.002	0.002	0.000	0.000	0.000	0.000
337	B	420	VAL	0	-0.009	-0.008	22.389	-0.006	-0.006	0.000	0.000	0.000	0.000
338	B	421	LEU	0	0.043	0.020	16.605	0.003	0.003	0.000	0.000	0.000	0.000
339	B	422	ARG	1	0.875	0.933	21.100	0.078	0.078	0.000	0.000	0.000	0.000
340	B	423	ARG	1	0.871	0.924	21.012	-0.013	-0.013	0.000	0.000	0.000	0.000
341	B	424	ILE	0	0.018	0.004	22.206	0.003	0.003	0.000	0.000	0.000	0.000
342	B	425	ALA	0	-0.006	-0.014	24.144	0.004	0.004	0.000	0.000	0.000	0.000
343	B	426	PRO	0	-0.047	-0.024	24.825	0.007	0.007	0.000	0.000	0.000	0.000
344	B	427	ILE	0	0.040	0.046	23.471	0.003	0.003	0.000	0.000	0.000	0.000
345	B	428	THR	0	-0.057	-0.050	27.207	-0.006	-0.006	0.000	0.000	0.000	0.000
346	B	429	SER	0	-0.023	-0.007	28.448	0.004	0.004	0.000	0.000	0.000	0.000
347	B	430	ASP	-1	-0.922	-0.960	26.104	0.061	0.061	0.000	0.000	0.000	0.000
348	B	431	GLU	-1	-0.931	-0.960	24.306	0.128	0.128	0.000	0.000	0.000	0.000
349	B	432	ASN	0	-0.024	-0.013	22.702	-0.007	-0.007	0.000	0.000	0.000	0.000
350	B	433	LEU	0	0.029	0.001	17.727	-0.009	-0.009	0.000	0.000	0.000	0.000
351	B	434	HIS	0	0.010	0.015	11.465	-0.032	-0.032	0.000	0.000	0.000	0.000
352	B	435	LEU	0	-0.025	-0.022	12.880	-0.037	-0.037	0.000	0.000	0.000	0.000
353	B	436	PRO	0	-0.046	0.020	8.362	0.080	0.080	0.000	0.000	0.000	0.000
354	B	437	LEU	0	0.004	-0.027	9.833	-0.126	-0.126	0.000	0.000	0.000	0.000
355	B	438	PRO	0	-0.019	0.008	5.498	0.357	0.357	0.000	0.000	0.000	0.000
356	B	439	LEU	0	-0.059	-0.024	6.758	-0.144	-0.144	0.000	0.000	0.000	0.000
357	B	440	ASP	-1	-0.924	-0.957	4.770	0.411	0.492	-0.001	-0.002	-0.078	0.000
358	B	450	ASN	0	0.015	-0.016	14.612	0.018	0.018	0.000	0.000	0.000	0.000
359	B	451	PRO	0	-0.042	-0.004	15.321	-0.006	-0.006	0.000	0.000	0.000	0.000
360	B	452	MET	0	-0.043	-0.036	15.664	0.010	0.010	0.000	0.000	0.000	0.000
361	B	453	ASP	-1	-0.876	-0.920	18.271	0.123	0.123	0.000	0.000	0.000	0.000
362	B	454	VAL	0	0.005	-0.014	21.138	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	455	GLN	0	-0.051	-0.024	22.537	-0.014	-0.014	0.000	0.000	0.000	0.000
364	B	456	LEU	0	0.001	0.005	20.168	-0.005	-0.005	0.000	0.000	0.000	0.000
365	B	457	GLU	-1	-0.967	-0.983	24.748	0.021	0.021	0.000	0.000	0.000	0.000
366	B	458	GLN	0	0.030	0.021	27.908	0.003	0.003	0.000	0.000	0.000	0.000
367	B	459	LYS	1	0.824	0.904	28.405	-0.035	-0.035	0.000	0.000	0.000	0.000
368	B	460	SER	0	-0.040	-0.030	33.035	-0.005	-0.005	0.000	0.000	0.000	0.000
369	B	461	ALA	0	0.066	0.025	34.457	0.000	0.000	0.000	0.000	0.000	0.000
370	B	462	ASP	-1	-0.846	-0.923	36.565	0.003	0.003	0.000	0.000	0.000	0.000
371	B	463	PRO	0	0.019	0.011	38.940	-0.002	-0.002	0.000	0.000	0.000	0.000
372	B	464	ASN	0	-0.084	-0.035	40.870	-0.001	-0.001	0.000	0.000	0.000	0.000
373	B	465	LEU	0	-0.007	-0.005	35.754	-0.003	-0.003	0.000	0.000	0.000	0.000
374	B	466	VAL	0	0.028	-0.014	33.376	-0.004	-0.004	0.000	0.000	0.000	0.000
375	B	467	ASN	0	-0.029	-0.009	35.846	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	468	LEU	0	-0.065	-0.007	37.308	-0.002	-0.002	0.000	0.000	0.000	0.000
377	B	469	SER	0	0.036	0.002	36.807	-0.001	-0.001	0.000	0.000	0.000	0.000
378	B	470	ALA	0	-0.002	0.004	37.338	-0.003	-0.003	0.000	0.000	0.000	0.000
379	B	471	SER	0	-0.007	0.010	31.940	-0.007	-0.007	0.000	0.000	0.000	0.000
380	B	472	SER	0	-0.030	-0.018	31.011	0.002	0.002	0.000	0.000	0.000	0.000
381	B	473	LEU	0	0.082	0.051	32.071	-0.002	-0.002	0.000	0.000	0.000	0.000
382	B	474	LYS	1	0.877	0.922	29.275	0.044	0.044	0.000	0.000	0.000	0.000
383	B	475	SER	0	0.010	-0.023	31.947	0.003	0.003	0.000	0.000	0.000	0.000
384	B	476	THR	0	0.018	-0.032	33.476	-0.001	-0.001	0.000	0.000	0.000	0.000
385	B	477	PHE	0	0.044	0.019	36.720	0.001	0.001	0.000	0.000	0.000	0.000
386	B	478	GLN	0	0.028	0.029	30.207	-0.003	-0.003	0.000	0.000	0.000	0.000
387	B	479	LEU	0	-0.031	-0.024	32.464	0.001	0.001	0.000	0.000	0.000	0.000
388	B	480	ALA	0	0.037	0.027	36.157	0.000	0.000	0.000	0.000	0.000	0.000
389	B	481	TYR	0	0.010	-0.002	37.536	0.002	0.002	0.000	0.000	0.000	0.000
390	B	482	LYS	1	0.930	0.967	31.241	0.074	0.074	0.000	0.000	0.000	0.000
391	B	483	LEU	0	0.035	0.031	37.931	0.001	0.001	0.000	0.000	0.000	0.000
392	B	484	LEU	0	-0.012	0.001	40.970	0.002	0.002	0.000	0.000	0.000	0.000
393	B	485	THR	0	-0.066	-0.038	38.969	0.002	0.002	0.000	0.000	0.000	0.000
394	B	486	GLU	-1	-0.862	-0.947	39.320	-0.052	-0.052	0.000	0.000	0.000	0.000
395	B	487	ILE	0	-0.016	-0.015	41.847	0.001	0.001	0.000	0.000	0.000	0.000
396	B	488	VAL	0	-0.072	-0.030	43.963	0.002	0.002	0.000	0.000	0.000	0.000
397	B	489	GLN	0	-0.002	0.011	42.548	0.002	0.002	0.000	0.000	0.000	0.000
398	B	490	ILE	0	-0.027	-0.006	44.924	0.001	0.001	0.000	0.000	0.000	0.000
399	B	491	THR	0	-0.038	-0.021	47.785	0.001	0.001	0.000	0.000	0.000	0.000
400	B	492	GLY	0	0.088	0.062	48.927	0.002	0.002	0.000	0.000	0.000	0.000
401	B	493	TRP	0	0.043	0.004	46.999	0.000	0.000	0.000	0.000	0.000	0.000
402	B	494	GLU	-1	-0.866	-0.950	50.714	-0.015	-0.015	0.000	0.000	0.000	0.000
403	B	495	GLN	0	-0.105	-0.054	53.252	0.001	0.001	0.000	0.000	0.000	0.000
404	B	496	LEU	0	0.010	0.014	48.194	0.000	0.000	0.000	0.000	0.000	0.000
405	B	497	LEU	0	0.022	-0.009	52.118	0.000	0.000	0.000	0.000	0.000	0.000
406	B	498	LYS	1	0.921	0.967	54.429	0.018	0.018	0.000	0.000	0.000	0.000
407	B	499	TYR	0	0.016	0.014	52.893	0.000	0.000	0.000	0.000	0.000	0.000
408	B	500	ARG	1	0.948	0.994	50.967	0.021	0.021	0.000	0.000	0.000	0.000
409	B	501	SER	0	-0.041	-0.045	54.654	0.000	0.000	0.000	0.000	0.000	0.000
410	B	502	LYS	1	0.911	0.986	57.869	0.021	0.021	0.000	0.000	0.000	0.000
411	B	503	ILE	0	-0.004	-0.013	53.754	0.001	0.001	0.000	0.000	0.000	0.000
412	B	504	PHE	0	0.003	0.022	51.767	0.000	0.000	0.000	0.000	0.000	0.000
413	B	505	VAL	0	-0.008	0.013	56.825	0.001	0.001	0.000	0.000	0.000	0.000
414	B	532	SER	0	-0.019	-0.045	63.070	0.000	0.000	0.000	0.000	0.000	0.000
415	B	533	LYS	1	0.873	0.949	59.922	0.017	0.017	0.000	0.000	0.000	0.000
416	B	534	ARG	1	0.986	0.995	54.328	0.028	0.028	0.000	0.000	0.000	0.000
417	B	535	LEU	0	0.021	0.007	53.915	0.000	0.000	0.000	0.000	0.000	0.000
418	B	536	CYS	0	-0.011	0.021	50.538	-0.002	-0.002	0.000	0.000	0.000	0.000
419	B	537	GLU	-1	-0.897	-0.965	48.492	-0.027	-0.027	0.000	0.000	0.000	0.000
420	B	538	ARG	1	0.884	0.949	48.211	0.020	0.020	0.000	0.000	0.000	0.000
421	B	539	TRP	0	0.122	0.062	43.117	0.001	0.001	0.000	0.000	0.000	0.000
422	B	540	LEU	0	0.053	0.023	44.455	0.000	0.000	0.000	0.000	0.000	0.000
423	B	541	ASP	-1	-0.921	-0.990	46.289	-0.019	-0.019	0.000	0.000	0.000	0.000
424	B	542	ASN	0	-0.051	-0.021	42.764	0.000	0.000	0.000	0.000	0.000	0.000
425	B	543	LEU	0	0.039	0.017	40.442	0.001	0.001	0.000	0.000	0.000	0.000
426	B	544	PHE	0	-0.001	-0.014	43.742	0.000	0.000	0.000	0.000	0.000	0.000
427	B	545	MET	0	-0.029	-0.016	46.234	0.001	0.001	0.000	0.000	0.000	0.000
428	B	546	LEU	0	0.073	0.036	39.732	0.001	0.001	0.000	0.000	0.000	0.000
429	B	547	LEU	0	-0.014	0.013	42.359	0.000	0.000	0.000	0.000	0.000	0.000
430	B	548	TYR	0	-0.064	-0.033	43.802	0.001	0.001	0.000	0.000	0.000	0.000
431	B	549	GLU	-1	-0.949	-0.980	43.079	-0.014	-0.014	0.000	0.000	0.000	0.000
432	B	550	ASP	-1	-0.731	-0.867	38.380	-0.025	-0.025	0.000	0.000	0.000	0.000
433	B	551	LEU	0	-0.018	-0.015	41.546	0.000	0.000	0.000	0.000	0.000	0.000
434	B	552	LYS	1	0.973	0.999	44.185	0.009	0.009	0.000	0.000	0.000	0.000
435	B	553	THR	0	0.015	0.017	39.497	0.002	0.002	0.000	0.000	0.000	0.000
436	B	554	TYR	0	-0.012	-0.012	39.129	0.001	0.001	0.000	0.000	0.000	0.000
437	B	555	THR	0	-0.066	-0.055	41.902	0.000	0.000	0.000	0.000	0.000	0.000
438	B	556	ASP	-1	-0.925	-0.972	44.726	-0.006	-0.006	0.000	0.000	0.000	0.000
439	B	557	TRP	0	-0.014	0.015	36.697	0.002	0.002	0.000	0.000	0.000	0.000
440	B	558	GLN	0	-0.010	-0.037	40.663	0.002	0.002	0.000	0.000	0.000	0.000
441	B	559	SER	0	-0.035	0.009	43.491	0.001	0.001	0.000	0.000	0.000	0.000
442	B	560	GLU	-1	-0.805	-0.903	42.954	0.003	0.003	0.000	0.000	0.000	0.000
443	B	561	GLN	0	-0.019	-0.015	39.192	0.001	0.001	0.000	0.000	0.000	0.000
444	B	562	LEU	0	0.027	0.020	43.512	0.000	0.000	0.000	0.000	0.000	0.000
445	B	563	TYR	0	-0.094	-0.038	46.221	0.001	0.001	0.000	0.000	0.000	0.000
446	B	564	PHE	0	-0.008	-0.033	44.047	0.001	0.001	0.000	0.000	0.000	0.000
447	B	565	ASP	-1	-0.908	-0.945	42.366	-0.003	-0.003	0.000	0.000	0.000	0.000
448	B	566	ALA	0	-0.063	-0.012	45.328	-0.001	-0.001	0.000	0.000	0.000	0.000
449	B	567	GLN	0	-0.071	-0.034	47.004	0.002	0.002	0.000	0.000	0.000	0.000
450	B	568	ASN	0	-0.020	-0.019	43.845	0.001	0.001	0.000	0.000	0.000	0.000
451	B	569	SER	0	0.083	0.062	41.971	0.001	0.001	0.000	0.000	0.000	0.000
452	B	570	LYS	1	0.777	0.873	41.345	-0.012	-0.012	0.000	0.000	0.000	0.000
453	B	571	TYR	0	0.064	0.018	36.885	-0.002	-0.002	0.000	0.000	0.000	0.000
454	B	572	HIS	0	0.027	0.004	36.798	0.004	0.004	0.000	0.000	0.000	0.000
455	B	573	LYS	1	0.838	0.948	36.167	-0.003	-0.003	0.000	0.000	0.000	0.000
456	B	574	LEU	0	0.016	-0.002	31.836	0.001	0.001	0.000	0.000	0.000	0.000
457	B	575	THR	0	0.028	-0.006	27.351	-0.003	-0.003	0.000	0.000	0.000	0.000
458	B	576	VAL	0	0.054	0.029	28.262	-0.006	-0.006	0.000	0.000	0.000	0.000
459	B	577	GLU	-1	-0.828	-0.913	30.045	0.007	0.007	0.000	0.000	0.000	0.000
460	B	578	TRP	0	-0.001	-0.002	30.833	-0.007	-0.007	0.000	0.000	0.000	0.000
461	B	579	GLU	-1	-0.847	-0.855	25.743	-0.013	-0.013	0.000	0.000	0.000	0.000
462	B	580	LEU	0	0.004	-0.004	29.803	-0.007	-0.007	0.000	0.000	0.000	0.000
463	B	581	PHE	0	0.003	0.011	32.625	-0.004	-0.004	0.000	0.000	0.000	0.000
464	B	582	GLY	0	0.058	0.027	31.735	-0.003	-0.003	0.000	0.000	0.000	0.000
465	B	583	LEU	0	-0.052	-0.041	28.036	-0.007	-0.007	0.000	0.000	0.000	0.000
466	B	584	CYS	0	-0.074	-0.011	31.995	-0.003	-0.003	0.000	0.000	0.000	0.000
467	B	585	ALA	0	0.053	0.015	35.446	-0.002	-0.002	0.000	0.000	0.000	0.000
468	B	586	LYS	1	0.864	0.924	28.065	0.066	0.066	0.000	0.000	0.000	0.000
469	B	587	ARG	1	0.788	0.882	33.337	0.028	0.028	0.000	0.000	0.000	0.000
470	B	588	LEU	0	-0.050	-0.033	35.593	-0.001	-0.001	0.000	0.000	0.000	0.000
471	B	589	GLY	0	0.030	0.039	37.059	0.000	0.000	0.000	0.000	0.000	0.000
472	B	590	HIS	1	0.836	0.916	37.389	0.032	0.032	0.000	0.000	0.000	0.000
473	B	591	LEU	0	0.087	0.033	32.745	0.002	0.002	0.000	0.000	0.000	0.000
474	B	592	PRO	0	0.067	0.044	33.619	0.000	0.000	0.000	0.000	0.000	0.000
475	B	593	GLU	-1	-0.948	-0.996	34.999	-0.029	-0.029	0.000	0.000	0.000	0.000
476	B	594	ALA	0	-0.016	0.010	32.480	0.004	0.004	0.000	0.000	0.000	0.000
477	B	595	ALA	0	0.012	0.006	30.230	0.002	0.002	0.000	0.000	0.000	0.000
478	B	596	LYS	1	0.964	0.970	30.655	0.028	0.028	0.000	0.000	0.000	0.000
479	B	597	ALA	0	0.046	0.033	32.461	0.003	0.003	0.000	0.000	0.000	0.000
480	B	598	PHE	0	0.011	-0.016	27.301	0.003	0.003	0.000	0.000	0.000	0.000
481	B	599	GLN	0	0.012	-0.009	27.853	-0.002	-0.002	0.000	0.000	0.000	0.000
482	B	600	ILE	0	0.010	0.030	29.163	0.004	0.004	0.000	0.000	0.000	0.000
483	B	601	GLY	0	0.020	0.046	28.998	0.007	0.007	0.000	0.000	0.000	0.000
484	B	602	LEU	0	-0.103	-0.041	22.434	0.006	0.006	0.000	0.000	0.000	0.000
485	B	603	SER	0	-0.062	-0.069	25.730	0.003	0.003	0.000	0.000	0.000	0.000
486	B	604	GLN	0	-0.061	-0.052	27.409	0.003	0.003	0.000	0.000	0.000	0.000
487	B	605	ARG	0	0.094	0.073	23.774	0.009	0.009	0.000	0.000	0.000	0.000
488	B	606	PHE	0	0.039	0.038	17.124	-0.006	-0.006	0.000	0.000	0.000	0.000
489	B	607	SER	0	-0.078	-0.129	21.827	0.006	0.006	0.000	0.000	0.000	0.000
490	B	608	PRO	0	0.024	0.028	18.230	-0.014	-0.014	0.000	0.000	0.000	0.000
491	B	609	VAL	0	0.039	0.015	19.972	-0.020	-0.020	0.000	0.000	0.000	0.000
492	B	610	CYS	0	-0.013	0.007	23.160	-0.008	-0.008	0.000	0.000	0.000	0.000
493	B	611	ALA	0	0.064	0.040	19.939	-0.005	-0.005	0.000	0.000	0.000	0.000
494	B	612	LYS	1	0.940	0.976	17.883	0.106	0.106	0.000	0.000	0.000	0.000
495	B	613	ASN	0	0.008	0.009	21.525	-0.008	-0.008	0.000	0.000	0.000	0.000
496	B	614	LEU	0	-0.010	0.014	24.378	0.000	0.000	0.000	0.000	0.000	0.000
497	B	615	LEU	0	0.034	0.025	19.179	0.000	0.000	0.000	0.000	0.000	0.000
498	B	616	GLN	0	-0.044	-0.021	23.303	-0.013	-0.013	0.000	0.000	0.000	0.000
499	B	617	PHE	0	0.015	0.002	25.295	0.003	0.003	0.000	0.000	0.000	0.000
500	B	618	TYR	0	0.032	0.007	25.161	0.004	0.004	0.000	0.000	0.000	0.000
501	B	619	ILE	0	-0.003	0.007	22.723	-0.001	-0.001	0.000	0.000	0.000	0.000
502	B	620	ASP	-1	-0.943	-0.978	26.587	-0.090	-0.090	0.000	0.000	0.000	0.000
503	B	621	GLU	-1	-0.862	-0.920	30.027	-0.056	-0.056	0.000	0.000	0.000	0.000
504	B	622	HIS	0	-0.049	-0.030	27.182	0.008	0.008	0.000	0.000	0.000	0.000
505	B	623	LYS	1	0.969	0.970	27.287	0.122	0.122	0.000	0.000	0.000	0.000
506	B	624	ARG	1	0.811	0.894	31.572	0.062	0.062	0.000	0.000	0.000	0.000
507	B	625	ILE	0	0.022	0.013	33.109	0.003	0.003	0.000	0.000	0.000	0.000
508	B	626	ARG	1	0.853	0.902	29.588	0.107	0.107	0.000	0.000	0.000	0.000
509	B	627	ARG	1	0.930	0.968	34.575	0.070	0.070	0.000	0.000	0.000	0.000
510	B	628	ASP	-1	-0.921	-0.974	36.674	-0.057	-0.057	0.000	0.000	0.000	0.000
511	B	629	SER	0	-0.061	-0.029	37.292	0.002	0.002	0.000	0.000	0.000	0.000
512	B	630	VAL	0	-0.046	-0.014	37.753	0.002	0.002	0.000	0.000	0.000	0.000
513	B	631	SER	0	0.032	0.001	40.605	0.003	0.003	0.000	0.000	0.000	0.000
514	B	632	ALA	0	-0.064	-0.018	42.474	0.003	0.003	0.000	0.000	0.000	0.000
515	B	633	ASN	0	-0.064	-0.038	44.394	0.004	0.004	0.000	0.000	0.000	0.000
516	B	634	SER	0	-0.051	-0.005	43.700	0.001	0.001	0.000	0.000	0.000	0.000
517	B	635	GLU	-1	-0.901	-0.935	43.054	-0.047	-0.047	0.000	0.000	0.000	0.000
518	B	636	LEU	0	-0.021	-0.008	38.245	0.002	0.002	0.000	0.000	0.000	0.000
519	B	637	THR	0	0.009	-0.024	41.728	0.000	0.000	0.000	0.000	0.000	0.000
520	B	638	SER	0	0.047	0.006	39.915	-0.001	-0.001	0.000	0.000	0.000	0.000
521	B	639	SER	0	0.011	0.010	38.512	-0.003	-0.003	0.000	0.000	0.000	0.000
522	B	640	GLN	0	0.042	0.034	37.782	-0.002	-0.002	0.000	0.000	0.000	0.000
523	B	641	ILE	0	0.009	0.049	35.526	-0.002	-0.002	0.000	0.000	0.000	0.000
524	B	642	LEU	0	-0.003	-0.004	34.120	-0.004	-0.004	0.000	0.000	0.000	0.000
525	B	643	SER	0	-0.041	-0.019	32.867	-0.003	-0.003	0.000	0.000	0.000	0.000
526	B	644	SER	0	0.014	-0.035	32.361	-0.003	-0.003	0.000	0.000	0.000	0.000
527	B	645	ILE	0	0.001	0.000	29.371	-0.002	-0.002	0.000	0.000	0.000	0.000
528	B	646	ASN	0	-0.031	-0.009	28.347	-0.007	-0.007	0.000	0.000	0.000	0.000
529	B	647	ASP	-1	-0.889	-0.941	27.443	-0.065	-0.065	0.000	0.000	0.000	0.000
530	B	648	ILE	0	-0.012	-0.021	27.067	-0.003	-0.003	0.000	0.000	0.000	0.000
531	B	649	ASP	-1	-0.835	-0.907	24.570	-0.132	-0.132	0.000	0.000	0.000	0.000
532	B	650	SER	0	-0.015	-0.012	22.929	-0.011	-0.011	0.000	0.000	0.000	0.000
533	B	651	SER	0	-0.128	-0.065	22.346	-0.004	-0.004	0.000	0.000	0.000	0.000
534	B	652	ILE	0	0.015	-0.003	20.707	-0.003	-0.003	0.000	0.000	0.000	0.000
535	B	653	ILE	0	0.011	0.010	17.506	-0.018	-0.018	0.000	0.000	0.000	0.000
536	B	654	ASP	-1	-0.889	-0.941	17.541	-0.087	-0.087	0.000	0.000	0.000	0.000
537	B	655	LEU	0	-0.040	-0.031	18.411	0.009	0.009	0.000	0.000	0.000	0.000
538	B	656	VAL	0	-0.016	0.000	14.227	-0.003	-0.003	0.000	0.000	0.000	0.000
539	B	657	VAL	0	0.013	0.006	12.443	-0.019	-0.019	0.000	0.000	0.000	0.000
540	B	658	LYS	1	0.857	0.928	12.833	0.056	0.056	0.000	0.000	0.000	0.000
541	B	659	ILE	0	-0.027	-0.014	14.170	0.027	0.027	0.000	0.000	0.000	0.000
542	B	660	CYS	0	-0.001	0.009	9.392	-0.019	-0.019	0.000	0.000	0.000	0.000
543	B	661	CYS	0	0.015	0.016	9.578	-0.013	-0.013	0.000	0.000	0.000	0.000
544	B	662	TRP	0	-0.037	-0.033	10.259	0.070	0.070	0.000	0.000	0.000	0.000
545	B	663	ASN	0	-0.012	-0.017	10.742	0.099	0.099	0.000	0.000	0.000	0.000
546	B	664	HIS	0	0.092	0.065	2.635	-0.108	0.505	0.400	-0.231	-0.782	0.001
547	B	665	ARG	1	0.889	0.931	7.143	-0.014	-0.014	0.000	0.000	0.000	0.000
548	B	666	TRP	0	-0.093	-0.050	9.517	0.080	0.080	0.000	0.000	0.000	0.000
549	B	667	TYR	0	0.026	0.016	7.200	0.004	0.004	0.000	0.000	0.000	0.000
550	B	668	ILE	0	-0.023	0.015	7.307	-0.175	-0.175	0.000	0.000	0.000	0.000
551	B	669	GLU	-1	-0.816	-0.904	4.072	-1.653	-1.354	0.001	-0.050	-0.250	0.000
552	B	670	PHE	0	-0.042	-0.025	7.164	0.006	0.006	0.000	0.000	0.000	0.000
553	B	671	SER	0	-0.008	-0.036	10.688	0.092	0.092	0.000	0.000	0.000	0.000
554	B	672	ILE	0	-0.027	0.003	13.823	-0.016	-0.016	0.000	0.000	0.000	0.000
555	B	673	ILE	0	-0.012	-0.014	16.962	0.009	0.009	0.000	0.000	0.000	0.000
556	B	674	LEU	0	0.001	0.004	12.676	0.016	0.016	0.000	0.000	0.000	0.000
557	B	675	ILE	0	0.035	0.033	13.064	0.008	0.008	0.000	0.000	0.000	0.000
558	B	676	ASP	-1	-0.837	-0.937	16.084	-0.198	-0.198	0.000	0.000	0.000	0.000
559	B	677	ALA	0	-0.031	-0.021	18.916	0.014	0.014	0.000	0.000	0.000	0.000
560	B	678	LEU	0	0.020	0.003	14.405	0.018	0.018	0.000	0.000	0.000	0.000
561	B	679	SER	0	0.001	0.000	18.310	0.010	0.010	0.000	0.000	0.000	0.000
562	B	680	VAL	0	-0.023	-0.010	20.136	0.015	0.015	0.000	0.000	0.000	0.000
563	B	681	ALA	0	0.047	0.025	20.694	0.012	0.012	0.000	0.000	0.000	0.000
564	B	682	VAL	0	-0.060	-0.031	18.798	0.009	0.009	0.000	0.000	0.000	0.000
565	B	683	GLN	0	-0.048	-0.021	21.944	0.020	0.020	0.000	0.000	0.000	0.000
566	B	684	ASP	-1	-0.773	-0.821	25.273	-0.108	-0.108	0.000	0.000	0.000	0.000
567	B	685	MET	0	-0.115	-0.030	22.107	0.015	0.015	0.000	0.000	0.000	0.000
568	B	686	GLY	0	0.026	0.011	23.679	-0.011	-0.011	0.000	0.000	0.000	0.000
569	B	687	ILE	0	0.113	0.029	18.198	0.004	0.004	0.000	0.000	0.000	0.000
570	B	688	THR	0	-0.013	0.000	18.869	-0.011	-0.011	0.000	0.000	0.000	0.000
571	B	689	LYS	1	0.936	0.968	20.067	0.113	0.113	0.000	0.000	0.000	0.000
572	B	690	VAL	0	0.046	0.002	18.676	0.009	0.009	0.000	0.000	0.000	0.000
573	B	691	HIS	0	0.023	0.013	12.787	0.010	0.010	0.000	0.000	0.000	0.000
574	B	692	ASN	0	0.005	-0.004	17.113	-0.003	-0.003	0.000	0.000	0.000	0.000
575	B	693	GLU	-1	-0.905	-0.904	19.698	-0.102	-0.102	0.000	0.000	0.000	0.000
576	B	694	ILE	0	-0.002	-0.014	14.151	0.022	0.022	0.000	0.000	0.000	0.000
577	B	695	ALA	0	0.007	0.001	16.027	0.014	0.014	0.000	0.000	0.000	0.000
578	B	696	SER	0	-0.112	-0.080	16.939	0.031	0.031	0.000	0.000	0.000	0.000
579	B	697	ARG	1	0.901	0.949	19.899	0.081	0.081	0.000	0.000	0.000	0.000
580	B	698	PHE	0	-0.031	-0.010	14.919	0.019	0.019	0.000	0.000	0.000	0.000
581	B	699	SER	0	0.008	0.003	12.722	-0.016	-0.016	0.000	0.000	0.000	0.000
582	B	700	ASP	-1	-0.877	-0.948	13.064	-0.197	-0.197	0.000	0.000	0.000	0.000
583	B	701	PRO	0	0.003	0.004	8.671	-0.077	-0.077	0.000	0.000	0.000	0.000
584	B	702	VAL	0	0.022	0.013	8.470	-0.178	-0.178	0.000	0.000	0.000	0.000
585	B	703	ALA	0	0.016	0.006	9.987	-0.112	-0.112	0.000	0.000	0.000	0.000
586	B	704	GLN	0	-0.014	-0.006	6.710	-0.050	-0.050	0.000	0.000	0.000	0.000
587	B	705	LEU	0	0.038	0.038	5.144	-0.141	-0.141	0.000	0.000	0.000	0.000
588	B	706	ILE	0	-0.050	-0.045	6.787	-0.096	-0.096	0.000	0.000	0.000	0.000
589	B	707	ASP	-1	-0.936	-0.971	8.860	-0.574	-0.574	0.000	0.000	0.000	0.000
590	B	708	ASP	-1	-0.866	-0.945	4.021	-2.435	-2.158	0.000	-0.094	-0.183	0.000
591	B	709	ASN	0	-0.096	-0.070	4.681	-0.286	-0.164	-0.001	-0.004	-0.117	0.000
592	B	710	ILE	0	-0.078	-0.041	7.509	0.184	0.184	0.000	0.000	0.000	0.000
593	B	711	LEU	0	-0.005	-0.008	10.911	0.086	0.086	0.000	0.000	0.000	0.000
594	B	712	ASN	0	0.046	0.039	8.166	0.197	0.197	0.000	0.000	0.000	0.000
595	B	713	PHE	0	-0.025	-0.011	11.118	0.065	0.065	0.000	0.000	0.000	0.000
596	B	714	LEU	0	-0.011	-0.029	13.013	0.054	0.054	0.000	0.000	0.000	0.000
597	B	715	LYS	1	0.899	0.975	13.380	0.433	0.433	0.000	0.000	0.000	0.000
598	B	716	ASN	0	-0.038	-0.016	12.596	0.080	0.080	0.000	0.000	0.000	0.000
599	B	717	PHE	0	-0.009	-0.008	10.896	0.020	0.020	0.000	0.000	0.000	0.000
600	B	718	THR	0	-0.038	-0.008	16.273	0.009	0.009	0.000	0.000	0.000	0.000
601	B	719	ASN	0	-0.021	-0.006	19.223	0.015	0.015	0.000	0.000	0.000	0.000
602	B	720	ASP	-1	-0.913	-0.944	20.783	-0.202	-0.202	0.000	0.000	0.000	0.000
603	B	721	THR	0	-0.056	-0.029	22.217	0.018	0.018	0.000	0.000	0.000	0.000
604	B	722	PHE	0	-0.050	-0.022	19.546	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:LEU)