FMO DATABASE

FMODB ID: 4J7ZN

Calculation Name: 4NA2-B-Xray372

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-3-oxopropyl 4-{[(2s)-2-hydroxy-4-methylpentanoyl]amino}butanoate

ligand 3-letter code: 2JF

PDB ID: 4NA2

Chain ID: B

ChEMBL ID:

UniProt ID: P40806

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	585
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12848815.883527
FMO2-HF: Nuclear repulsion	12619325.530092
FMO2-HF: Total energy	-229490.353435
FMO2-MP2: Total energy	-230157.73027

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:4:PHE)

Summations of interaction energy for fragment #1(B:4:PHE)

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.
-12.484	1.122	8.165	-5.787	-15.985	-0.011

Interaction energy analysis for fragmet #1(B:4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.041

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	6	PRO	0	0.006	0.013	2.638	-0.518	2.643	0.958	-1.281	-2.838	0.003
4	B	7	VAL	0	0.024	0.008	3.612	0.153	0.469	0.016	0.151	-0.483	0.001
5	B	8	ALA	0	-0.012	-0.004	5.631	-0.158	-0.158	0.000	0.000	0.000	0.000
6	B	9	ILE	0	0.006	-0.005	9.003	0.075	0.075	0.000	0.000	0.000	0.000
7	B	10	VAL	0	-0.007	-0.010	11.229	0.030	0.030	0.000	0.000	0.000	0.000
8	B	11	GLY	0	0.028	0.017	14.423	0.038	0.038	0.000	0.000	0.000	0.000
9	B	12	ILE	0	-0.047	-0.007	15.309	-0.022	-0.022	0.000	0.000	0.000	0.000
10	B	13	SER	0	-0.019	-0.016	17.751	0.018	0.018	0.000	0.000	0.000	0.000
11	B	14	GLY	0	0.020	0.000	20.193	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	15	ARG	1	0.845	0.946	22.716	0.082	0.082	0.000	0.000	0.000	0.000
13	B	16	PHE	0	-0.006	-0.011	20.590	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	17	PRO	0	0.015	0.015	26.555	0.003	0.003	0.000	0.000	0.000	0.000
15	B	18	GLY	0	0.013	0.011	29.659	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	19	ALA	0	-0.058	-0.013	27.395	-0.001	-0.001	0.000	0.000	0.000	0.000
17	B	20	MET	0	0.020	0.000	28.636	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	21	ASP	-1	-0.870	-0.953	26.488	-0.107	-0.107	0.000	0.000	0.000	0.000
19	B	22	ILE	0	0.016	-0.008	21.033	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	23	ASP	-1	-0.896	-0.944	24.232	-0.139	-0.139	0.000	0.000	0.000	0.000
21	B	24	GLU	-1	-0.885	-0.926	26.871	-0.085	-0.085	0.000	0.000	0.000	0.000
22	B	25	PHE	0	-0.004	-0.012	21.156	0.002	0.002	0.000	0.000	0.000	0.000
23	B	26	TRP	0	0.025	-0.005	23.068	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	27	LYS	1	0.959	0.995	25.732	0.087	0.087	0.000	0.000	0.000	0.000
25	B	28	ASN	0	-0.012	-0.013	28.837	0.007	0.007	0.000	0.000	0.000	0.000
26	B	29	LEU	0	-0.036	-0.011	23.037	0.003	0.003	0.000	0.000	0.000	0.000
27	B	30	GLU	-1	-1.012	-1.001	27.358	-0.112	-0.112	0.000	0.000	0.000	0.000
28	B	31	GLU	-1	-0.927	-0.977	28.907	-0.080	-0.080	0.000	0.000	0.000	0.000
29	B	32	GLY	0	-0.042	-0.008	30.223	0.005	0.005	0.000	0.000	0.000	0.000
30	B	33	LYS	1	0.888	0.944	31.245	0.082	0.082	0.000	0.000	0.000	0.000
31	B	34	ASP	-1	-0.863	-0.940	31.033	-0.070	-0.070	0.000	0.000	0.000	0.000
32	B	35	SER	0	-0.010	-0.022	30.800	0.003	0.003	0.000	0.000	0.000	0.000
33	B	36	ILE	0	-0.070	-0.009	30.735	0.002	0.002	0.000	0.000	0.000	0.000
34	B	37	THR	0	-0.012	-0.009	34.210	0.001	0.001	0.000	0.000	0.000	0.000
35	B	38	GLU	-1	-0.920	-0.977	37.275	-0.035	-0.035	0.000	0.000	0.000	0.000
36	B	39	VAL	0	-0.017	-0.009	37.568	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	40	PRO	0	0.002	0.026	37.809	0.002	0.002	0.000	0.000	0.000	0.000
38	B	41	LYS	1	0.901	0.919	40.814	0.028	0.028	0.000	0.000	0.000	0.000
39	B	42	ASP	-1	-0.912	-0.956	39.994	-0.038	-0.038	0.000	0.000	0.000	0.000
40	B	43	ARG	1	0.773	0.891	33.585	0.047	0.047	0.000	0.000	0.000	0.000
41	B	44	TRP	0	0.020	-0.004	36.326	0.002	0.002	0.000	0.000	0.000	0.000
42	B	45	ASP	-1	-0.844	-0.923	42.607	-0.027	-0.027	0.000	0.000	0.000	0.000
43	B	46	TRP	0	0.022	-0.006	42.419	0.002	0.002	0.000	0.000	0.000	0.000
44	B	47	ARG	1	0.936	0.963	44.216	0.028	0.028	0.000	0.000	0.000	0.000
45	B	48	GLU	-1	-0.973	-0.964	47.568	-0.018	-0.018	0.000	0.000	0.000	0.000
46	B	49	HIS	0	-0.035	-0.028	44.238	0.002	0.002	0.000	0.000	0.000	0.000
47	B	50	TYR	0	0.000	0.003	44.615	0.000	0.000	0.000	0.000	0.000	0.000
48	B	51	GLY	0	-0.015	-0.016	46.537	0.002	0.002	0.000	0.000	0.000	0.000
49	B	52	ASN	0	0.010	-0.001	46.073	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	53	PRO	0	0.042	0.044	42.205	0.002	0.002	0.000	0.000	0.000	0.000
51	B	54	ASP	-1	-0.884	-0.932	43.266	-0.015	-0.015	0.000	0.000	0.000	0.000
52	B	55	THR	0	-0.092	-0.054	45.489	0.001	0.001	0.000	0.000	0.000	0.000
53	B	56	ASP	-1	-0.885	-0.924	48.047	-0.014	-0.014	0.000	0.000	0.000	0.000
54	B	57	VAL	0	-0.010	-0.022	46.975	0.000	0.000	0.000	0.000	0.000	0.000
55	B	58	ASN	0	-0.056	-0.036	44.568	0.000	0.000	0.000	0.000	0.000	0.000
56	B	59	LYS	1	0.923	0.986	45.454	0.016	0.016	0.000	0.000	0.000	0.000
57	B	60	THR	0	0.029	0.001	39.851	0.000	0.000	0.000	0.000	0.000	0.000
58	B	61	ASP	-1	-0.826	-0.910	41.566	-0.026	-0.026	0.000	0.000	0.000	0.000
59	B	62	ILE	0	-0.062	-0.018	36.457	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	63	LYS	1	0.874	0.944	39.864	0.035	0.035	0.000	0.000	0.000	0.000
61	B	64	TRP	0	0.017	-0.001	36.688	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	65	GLY	0	0.003	-0.008	33.417	0.002	0.002	0.000	0.000	0.000	0.000
63	B	66	GLY	0	0.044	0.026	30.633	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	67	PHE	0	0.004	-0.002	30.759	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	68	ILE	0	-0.021	-0.007	28.259	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	69	ASP	-1	-0.867	-0.930	31.717	-0.058	-0.058	0.000	0.000	0.000	0.000
67	B	70	GLY	0	-0.014	-0.018	32.582	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	71	VAL	0	0.007	0.004	31.141	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	72	ALA	0	-0.022	-0.016	33.195	0.001	0.001	0.000	0.000	0.000	0.000
70	B	73	GLU	-1	-0.941	-0.968	34.093	-0.053	-0.053	0.000	0.000	0.000	0.000
71	B	74	PHE	0	-0.045	-0.032	30.214	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	75	ASP	-1	-0.828	-0.918	33.466	-0.042	-0.042	0.000	0.000	0.000	0.000
73	B	76	PRO	0	0.010	0.005	34.148	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	77	LEU	0	0.034	0.002	35.496	0.002	0.002	0.000	0.000	0.000	0.000
75	B	78	PHE	0	-0.081	-0.018	29.336	0.002	0.002	0.000	0.000	0.000	0.000
76	B	79	PHE	0	-0.013	-0.022	27.724	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	80	GLY	0	-0.028	0.006	32.498	0.003	0.003	0.000	0.000	0.000	0.000
78	B	81	ILE	0	-0.034	-0.016	31.931	0.003	0.003	0.000	0.000	0.000	0.000
79	B	82	SER	0	-0.037	-0.052	36.338	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	83	PRO	0	0.049	-0.004	39.453	0.000	0.000	0.000	0.000	0.000	0.000
81	B	84	ARG	1	0.947	0.991	41.141	0.013	0.013	0.000	0.000	0.000	0.000
82	B	85	GLU	-1	-0.827	-0.898	37.539	-0.014	-0.014	0.000	0.000	0.000	0.000
83	B	86	ALA	0	0.009	0.008	36.449	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	87	ASP	-1	-0.834	-0.913	36.869	-0.025	-0.025	0.000	0.000	0.000	0.000
85	B	88	TYR	0	-0.041	-0.033	37.949	0.001	0.001	0.000	0.000	0.000	0.000
86	B	89	VAL	0	-0.033	-0.001	31.847	0.001	0.001	0.000	0.000	0.000	0.000
87	B	90	ASP	-1	-0.835	-0.925	30.416	-0.036	-0.036	0.000	0.000	0.000	0.000
88	B	91	PRO	0	0.035	0.024	30.856	-0.003	-0.003	0.000	0.000	0.000	0.000
89	B	92	GLN	0	0.014	0.032	25.386	-0.008	-0.008	0.000	0.000	0.000	0.000
90	B	93	GLN	0	0.017	0.005	26.240	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	94	ARG	1	0.830	0.914	27.398	0.032	0.032	0.000	0.000	0.000	0.000
92	B	95	LEU	0	0.043	0.026	26.449	-0.004	-0.004	0.000	0.000	0.000	0.000
93	B	96	LEU	0	0.004	0.014	21.921	-0.008	-0.008	0.000	0.000	0.000	0.000
94	B	97	MET	0	0.011	-0.010	23.566	-0.006	-0.006	0.000	0.000	0.000	0.000
95	B	98	THR	0	-0.026	-0.024	25.470	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	99	TYR	0	0.013	-0.019	22.335	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	100	VAL	0	0.024	0.022	19.691	-0.015	-0.015	0.000	0.000	0.000	0.000
98	B	101	TRP	0	0.013	-0.011	21.136	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	102	LYS	1	0.884	0.944	23.533	0.089	0.089	0.000	0.000	0.000	0.000
100	B	103	ALA	0	-0.010	0.010	18.010	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	104	LEU	0	0.019	0.013	18.667	-0.016	-0.016	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.758	-0.884	20.664	-0.089	-0.089	0.000	0.000	0.000	0.000
103	B	106	ASP	-1	-0.793	-0.862	19.924	-0.194	-0.194	0.000	0.000	0.000	0.000
104	B	107	ALA	0	0.034	0.010	17.514	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	108	GLY	0	-0.067	-0.011	19.127	-0.004	-0.004	0.000	0.000	0.000	0.000
106	B	109	CYS	0	-0.041	-0.019	18.585	0.009	0.009	0.000	0.000	0.000	0.000
107	B	110	SER	0	0.043	0.032	21.350	0.007	0.007	0.000	0.000	0.000	0.000
108	B	111	PRO	0	0.073	0.042	23.700	0.001	0.001	0.000	0.000	0.000	0.000
109	B	112	GLN	0	-0.013	-0.006	25.000	0.010	0.010	0.000	0.000	0.000	0.000
110	B	113	SER	0	-0.074	-0.050	22.790	0.004	0.004	0.000	0.000	0.000	0.000
111	B	114	LEU	0	0.049	0.006	18.711	0.001	0.001	0.000	0.000	0.000	0.000
112	B	115	SER	0	0.006	0.039	22.184	0.011	0.011	0.000	0.000	0.000	0.000
113	B	116	GLY	0	-0.021	-0.006	24.347	0.003	0.003	0.000	0.000	0.000	0.000
114	B	117	THR	0	-0.035	-0.016	18.964	0.010	0.010	0.000	0.000	0.000	0.000
115	B	118	GLY	0	0.063	0.018	17.663	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	119	THR	0	-0.036	-0.033	15.573	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	120	GLY	0	0.053	0.031	14.349	0.016	0.016	0.000	0.000	0.000	0.000
118	B	121	ILE	0	-0.056	-0.030	15.252	-0.034	-0.034	0.000	0.000	0.000	0.000
119	B	122	PHE	0	0.019	0.012	11.984	0.011	0.011	0.000	0.000	0.000	0.000
120	B	123	ILE	0	-0.020	-0.012	15.257	-0.027	-0.027	0.000	0.000	0.000	0.000
121	B	124	GLY	0	0.026	0.011	17.803	0.018	0.018	0.000	0.000	0.000	0.000
122	B	125	THR	0	-0.023	-0.024	19.078	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	126	GLY	0	0.047	0.018	22.717	0.006	0.006	0.000	0.000	0.000	0.000
124	B	127	ASN	0	-0.010	-0.010	25.718	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	128	THR	0	0.003	-0.001	28.190	0.002	0.002	0.000	0.000	0.000	0.000
126	B	129	GLY	0	0.059	0.032	30.839	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	130	TYR	0	0.011	-0.007	33.631	0.000	0.000	0.000	0.000	0.000	0.000
128	B	131	LYS	1	0.973	0.983	35.131	0.009	0.009	0.000	0.000	0.000	0.000
129	B	132	ASP	-1	-0.886	-0.947	36.847	-0.013	-0.013	0.000	0.000	0.000	0.000
130	B	133	LEU	0	-0.032	-0.017	38.107	0.001	0.001	0.000	0.000	0.000	0.000
131	B	134	PHE	0	-0.012	-0.011	38.391	0.001	0.001	0.000	0.000	0.000	0.000
132	B	135	HIS	0	-0.022	-0.003	41.757	0.001	0.001	0.000	0.000	0.000	0.000
133	B	136	ARG	1	0.907	0.956	41.792	0.020	0.020	0.000	0.000	0.000	0.000
134	B	137	ALA	0	-0.027	-0.004	44.700	0.000	0.000	0.000	0.000	0.000	0.000
135	B	138	ASN	0	-0.068	-0.034	46.561	0.001	0.001	0.000	0.000	0.000	0.000
136	B	139	LEU	0	-0.022	0.000	43.947	0.001	0.001	0.000	0.000	0.000	0.000
137	B	140	PRO	0	-0.010	0.001	45.839	0.001	0.001	0.000	0.000	0.000	0.000
138	B	141	ILE	0	0.000	-0.007	42.152	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	142	GLU	-1	-0.922	-0.955	42.515	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	143	GLY	0	0.002	-0.012	41.222	0.000	0.000	0.000	0.000	0.000	0.000
141	B	144	HIS	0	0.014	-0.003	38.581	0.000	0.000	0.000	0.000	0.000	0.000
142	B	145	ALA	0	0.036	0.022	36.868	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	146	ALA	0	-0.001	0.003	35.417	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	147	THR	0	0.012	-0.007	32.217	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	148	GLY	0	0.041	0.032	32.075	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	149	HIS	0	-0.060	-0.055	32.341	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	150	MET	0	-0.027	-0.007	33.289	0.001	0.001	0.000	0.000	0.000	0.000
148	B	151	ILE	0	-0.010	0.002	27.942	0.002	0.002	0.000	0.000	0.000	0.000
149	B	152	PRO	0	0.038	0.017	25.564	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	153	SER	0	0.031	0.010	23.653	-0.006	-0.006	0.000	0.000	0.000	0.000
151	B	154	VAL	0	-0.003	-0.002	24.239	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	155	GLY	0	0.021	0.013	25.199	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	156	PRO	0	0.016	0.011	20.355	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	157	ASN	0	0.030	0.011	22.200	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	158	ARG	1	0.830	0.913	24.069	0.027	0.027	0.000	0.000	0.000	0.000
156	B	159	MET	0	-0.024	0.006	22.630	0.003	0.003	0.000	0.000	0.000	0.000
157	B	160	SER	0	0.047	0.013	21.286	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	161	TYR	0	-0.050	-0.021	23.115	0.005	0.005	0.000	0.000	0.000	0.000
159	B	162	PHE	0	-0.057	-0.028	26.702	0.001	0.001	0.000	0.000	0.000	0.000
160	B	163	LEU	0	-0.009	-0.006	21.661	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	164	ASN	0	-0.067	-0.023	24.846	0.005	0.005	0.000	0.000	0.000	0.000
162	B	165	ILE	0	-0.034	-0.001	18.852	0.001	0.001	0.000	0.000	0.000	0.000
163	B	166	HIS	0	-0.029	-0.030	20.449	0.006	0.006	0.000	0.000	0.000	0.000
164	B	167	GLY	0	0.005	0.026	16.388	0.017	0.017	0.000	0.000	0.000	0.000
165	B	168	PRO	0	-0.027	-0.016	13.956	-0.008	-0.008	0.000	0.000	0.000	0.000
166	B	169	SER	0	0.048	0.029	16.550	-0.028	-0.028	0.000	0.000	0.000	0.000
167	B	170	GLU	-1	-0.909	-0.964	15.362	0.021	0.021	0.000	0.000	0.000	0.000
168	B	171	PRO	0	-0.063	-0.022	18.057	-0.017	-0.017	0.000	0.000	0.000	0.000
169	B	172	VAL	0	-0.019	-0.026	14.678	0.008	0.008	0.000	0.000	0.000	0.000
170	B	173	GLU	-1	-0.870	-0.956	17.981	-0.025	-0.025	0.000	0.000	0.000	0.000
171	B	174	THR	0	-0.002	-0.017	16.730	0.008	0.008	0.000	0.000	0.000	0.000
172	B	175	ALA	0	0.022	0.016	19.673	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	176	2JF	0	-0.033	-0.021	21.041	-0.012	-0.012	0.000	0.000	0.000	0.000
174	B	177	SER	0	0.022	0.026	16.068	-0.011	-0.011	0.000	0.000	0.000	0.000
175	B	178	SER	0	0.010	0.005	15.717	-0.011	-0.011	0.000	0.000	0.000	0.000
176	B	179	SER	0	0.017	0.008	15.612	-0.015	-0.015	0.000	0.000	0.000	0.000
177	B	180	LEU	0	-0.052	-0.023	11.448	-0.032	-0.032	0.000	0.000	0.000	0.000
178	B	181	VAL	0	0.004	0.001	11.151	-0.037	-0.037	0.000	0.000	0.000	0.000
179	B	182	ALA	0	-0.008	0.010	11.149	-0.013	-0.013	0.000	0.000	0.000	0.000
180	B	183	ILE	0	0.005	0.007	7.458	-0.020	-0.020	0.000	0.000	0.000	0.000
181	B	184	HIS	0	0.054	0.060	6.734	-0.173	-0.173	0.000	0.000	0.000	0.000
182	B	185	ARG	1	0.869	0.954	6.886	-0.060	-0.060	0.000	0.000	0.000	0.000
183	B	186	ALA	0	0.007	0.000	9.054	0.037	0.037	0.000	0.000	0.000	0.000
184	B	187	VAL	0	0.013	-0.010	2.790	-0.767	-0.125	0.481	-0.191	-0.933	0.000
185	B	188	THR	0	-0.052	-0.042	4.682	-0.071	0.050	-0.001	-0.012	-0.108	0.000
186	B	189	ALA	0	-0.016	-0.006	5.797	0.205	0.205	0.000	0.000	0.000	0.000
187	B	190	MET	0	-0.067	-0.018	6.431	0.039	0.039	0.000	0.000	0.000	0.000
188	B	191	GLN	0	-0.027	-0.022	2.930	-2.869	0.033	3.063	-1.831	-4.134	-0.013
189	B	192	ASN	0	-0.030	-0.019	5.996	0.308	0.308	0.000	0.000	0.000	0.000
190	B	193	GLY	0	0.001	0.001	9.024	-0.044	-0.044	0.000	0.000	0.000	0.000
191	B	194	ASP	-1	-0.936	-0.946	11.220	0.138	0.138	0.000	0.000	0.000	0.000
192	B	195	CYS	0	-0.089	-0.043	11.475	-0.057	-0.057	0.000	0.000	0.000	0.000
193	B	196	GLU	-1	-0.879	-0.934	11.402	0.195	0.195	0.000	0.000	0.000	0.000
194	B	197	MET	0	-0.019	-0.009	11.735	-0.065	-0.065	0.000	0.000	0.000	0.000
195	B	198	ALA	0	0.024	0.000	10.894	0.035	0.035	0.000	0.000	0.000	0.000
196	B	199	ILE	0	-0.006	0.016	12.912	-0.038	-0.038	0.000	0.000	0.000	0.000
197	B	200	ALA	0	0.025	0.011	12.057	0.020	0.020	0.000	0.000	0.000	0.000
198	B	201	GLY	0	0.054	0.006	14.060	-0.013	-0.013	0.000	0.000	0.000	0.000
199	B	202	GLY	0	-0.035	-0.011	16.266	0.014	0.014	0.000	0.000	0.000	0.000
200	B	203	VAL	0	-0.026	-0.007	19.385	-0.005	-0.005	0.000	0.000	0.000	0.000
201	B	204	ASN	0	-0.042	-0.017	23.159	0.011	0.011	0.000	0.000	0.000	0.000
202	B	205	THR	0	0.012	-0.022	25.706	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	206	ILE	0	-0.013	-0.012	29.469	0.004	0.004	0.000	0.000	0.000	0.000
204	B	207	LEU	0	-0.011	-0.007	32.475	0.000	0.000	0.000	0.000	0.000	0.000
205	B	208	THR	0	0.004	0.005	35.405	0.001	0.001	0.000	0.000	0.000	0.000
206	B	209	GLU	-1	-0.812	-0.911	36.612	-0.024	-0.024	0.000	0.000	0.000	0.000
207	B	210	GLU	-1	-0.956	-0.981	37.064	-0.014	-0.014	0.000	0.000	0.000	0.000
208	B	211	ALA	0	-0.004	-0.006	32.780	0.001	0.001	0.000	0.000	0.000	0.000
209	B	212	HIS	0	0.027	0.010	33.984	0.001	0.001	0.000	0.000	0.000	0.000
210	B	213	ILE	0	-0.010	-0.001	36.422	0.001	0.001	0.000	0.000	0.000	0.000
211	B	214	SER	0	-0.012	-0.005	35.872	0.001	0.001	0.000	0.000	0.000	0.000
212	B	215	TYR	0	0.039	-0.005	29.856	0.000	0.000	0.000	0.000	0.000	0.000
213	B	216	SER	0	-0.046	-0.016	34.819	0.000	0.000	0.000	0.000	0.000	0.000
214	B	217	LYS	1	0.844	0.912	37.706	0.015	0.015	0.000	0.000	0.000	0.000
215	B	218	ALA	0	-0.067	-0.017	34.683	0.002	0.002	0.000	0.000	0.000	0.000
216	B	219	GLY	0	0.010	0.020	35.962	0.001	0.001	0.000	0.000	0.000	0.000
217	B	220	MET	0	-0.096	-0.048	29.586	0.000	0.000	0.000	0.000	0.000	0.000
218	B	221	LEU	0	-0.049	-0.030	32.159	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	222	SER	0	-0.001	0.021	34.068	0.002	0.002	0.000	0.000	0.000	0.000
220	B	223	THR	0	0.063	0.017	35.739	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	224	ASP	-1	-0.872	-0.925	37.902	-0.037	-0.037	0.000	0.000	0.000	0.000
222	B	225	GLY	0	-0.010	-0.005	35.631	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	226	ARG	1	0.883	0.933	33.338	0.050	0.050	0.000	0.000	0.000	0.000
224	B	227	CYS	0	0.000	0.039	27.576	0.005	0.005	0.000	0.000	0.000	0.000
225	B	228	LYS	1	0.883	0.961	29.833	0.040	0.040	0.000	0.000	0.000	0.000
226	B	229	THR	0	0.017	-0.011	25.306	0.003	0.003	0.000	0.000	0.000	0.000
227	B	230	PHE	0	-0.055	-0.031	23.421	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	231	SER	0	0.037	0.032	29.481	0.003	0.003	0.000	0.000	0.000	0.000
229	B	232	ALA	0	-0.043	-0.029	33.137	0.002	0.002	0.000	0.000	0.000	0.000
230	B	233	ASP	-1	-0.906	-0.957	35.978	-0.040	-0.040	0.000	0.000	0.000	0.000
231	B	234	ALA	0	-0.110	-0.038	31.953	0.001	0.001	0.000	0.000	0.000	0.000
232	B	235	ASN	0	0.014	-0.014	33.869	0.000	0.000	0.000	0.000	0.000	0.000
233	B	236	GLY	0	0.013	-0.001	31.979	0.003	0.003	0.000	0.000	0.000	0.000
234	B	237	TYR	0	-0.037	-0.034	28.707	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	238	VAL	0	0.016	0.000	30.290	0.004	0.004	0.000	0.000	0.000	0.000
236	B	239	ARG	1	0.822	0.879	29.374	0.037	0.037	0.000	0.000	0.000	0.000
237	B	240	GLY	0	0.048	0.030	28.357	0.001	0.001	0.000	0.000	0.000	0.000
238	B	241	GLU	-1	-0.766	-0.851	27.437	-0.054	-0.054	0.000	0.000	0.000	0.000
239	B	242	GLY	0	0.032	-0.011	25.030	-0.005	-0.005	0.000	0.000	0.000	0.000
240	B	243	VAL	0	-0.048	-0.015	22.225	0.004	0.004	0.000	0.000	0.000	0.000
241	B	244	GLY	0	0.007	0.011	19.248	-0.003	-0.003	0.000	0.000	0.000	0.000
242	B	245	MET	0	-0.067	-0.025	17.240	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	246	VAL	0	0.018	-0.001	11.896	-0.011	-0.011	0.000	0.000	0.000	0.000
244	B	247	MET	0	-0.026	-0.017	14.079	0.008	0.008	0.000	0.000	0.000	0.000
245	B	248	LEU	0	-0.031	-0.022	8.071	-0.054	-0.054	0.000	0.000	0.000	0.000
246	B	249	LYS	1	0.901	0.939	10.081	0.277	0.277	0.000	0.000	0.000	0.000
247	B	250	LYS	1	0.967	0.997	8.008	-0.363	-0.363	0.000	0.000	0.000	0.000
248	B	251	LEU	0	-0.023	-0.014	7.335	0.021	0.021	0.000	0.000	0.000	0.000
249	B	252	GLU	-1	-0.898	-0.949	9.258	-0.046	-0.046	0.000	0.000	0.000	0.000
250	B	253	ASP	-1	-0.837	-0.930	11.901	-0.043	-0.043	0.000	0.000	0.000	0.000
251	B	254	ALA	0	-0.082	-0.034	12.225	0.023	0.023	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.846	-0.916	13.012	-0.478	-0.478	0.000	0.000	0.000	0.000
253	B	256	ARG	1	0.864	0.943	14.904	0.124	0.124	0.000	0.000	0.000	0.000
254	B	257	ASP	-1	-0.882	-0.950	17.252	-0.098	-0.098	0.000	0.000	0.000	0.000
255	B	258	GLY	0	-0.010	0.011	18.257	0.012	0.012	0.000	0.000	0.000	0.000
256	B	259	ASN	0	0.013	-0.006	15.714	0.019	0.019	0.000	0.000	0.000	0.000
257	B	260	HIS	0	-0.119	-0.056	17.116	-0.040	-0.040	0.000	0.000	0.000	0.000
258	B	261	ILE	0	0.013	-0.002	11.544	-0.010	-0.010	0.000	0.000	0.000	0.000
259	B	262	TYR	0	-0.107	-0.073	13.910	0.011	0.011	0.000	0.000	0.000	0.000
260	B	263	GLY	0	0.001	-0.005	11.473	0.030	0.030	0.000	0.000	0.000	0.000
261	B	264	VAL	0	-0.008	-0.005	5.284	0.010	0.010	0.000	0.000	0.000	0.000
262	B	265	ILE	0	0.006	0.003	3.078	-0.283	0.146	0.031	-0.072	-0.388	0.000
263	B	266	ARG	1	0.886	0.928	2.499	-0.643	1.019	0.588	-0.741	-1.509	-0.005
264	B	267	GLY	0	0.048	0.025	2.675	-0.180	0.764	2.622	-0.991	-2.574	-0.002
265	B	268	THR	0	-0.053	-0.041	3.885	-1.573	-1.201	0.008	0.032	-0.413	0.001
266	B	269	ALA	0	-0.043	-0.018	5.970	0.307	0.307	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.827	-0.929	8.746	-0.080	-0.080	0.000	0.000	0.000	0.000
268	B	271	ASN	0	-0.061	-0.024	11.550	0.034	0.034	0.000	0.000	0.000	0.000
269	B	272	HIS	0	0.060	0.039	14.904	-0.016	-0.016	0.000	0.000	0.000	0.000
270	B	273	GLY	0	0.005	0.001	18.638	0.008	0.008	0.000	0.000	0.000	0.000
271	B	274	GLY	0	0.000	0.005	21.512	0.000	0.000	0.000	0.000	0.000	0.000
272	B	275	ARG	1	0.906	0.944	23.684	-0.039	-0.039	0.000	0.000	0.000	0.000
273	B	276	ALA	0	0.034	0.031	25.827	0.000	0.000	0.000	0.000	0.000	0.000
274	B	277	ASN	0	-0.025	-0.017	27.691	0.002	0.002	0.000	0.000	0.000	0.000
275	B	278	THR	0	0.002	-0.028	30.249	0.001	0.001	0.000	0.000	0.000	0.000
276	B	279	LEU	0	0.006	-0.008	27.578	0.002	0.002	0.000	0.000	0.000	0.000
277	B	280	THR	0	0.028	0.021	27.225	0.002	0.002	0.000	0.000	0.000	0.000
278	B	281	SER	0	-0.052	0.005	28.027	-0.004	-0.004	0.000	0.000	0.000	0.000
279	B	282	PRO	0	0.046	0.036	24.110	0.005	0.005	0.000	0.000	0.000	0.000
280	B	283	ASN	0	0.017	-0.016	22.847	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	284	PRO	0	0.061	0.036	22.182	0.004	0.004	0.000	0.000	0.000	0.000
282	B	285	LYS	1	0.889	0.940	21.118	-0.042	-0.042	0.000	0.000	0.000	0.000
283	B	286	ALA	0	0.014	0.013	19.506	0.007	0.007	0.000	0.000	0.000	0.000
284	B	287	GLN	0	0.015	-0.002	17.856	0.007	0.007	0.000	0.000	0.000	0.000
285	B	288	ALA	0	0.009	0.011	17.352	0.000	0.000	0.000	0.000	0.000	0.000
286	B	289	ASP	-1	-0.826	-0.924	16.538	0.069	0.069	0.000	0.000	0.000	0.000
287	B	290	LEU	0	-0.106	-0.029	12.338	0.037	0.037	0.000	0.000	0.000	0.000
288	B	291	LEU	0	0.016	-0.001	12.319	0.043	0.043	0.000	0.000	0.000	0.000
289	B	292	VAL	0	0.014	0.016	12.563	0.006	0.006	0.000	0.000	0.000	0.000
290	B	293	ARG	1	0.890	0.921	8.823	-0.335	-0.335	0.000	0.000	0.000	0.000
291	B	294	ALA	0	0.019	0.010	8.112	0.160	0.160	0.000	0.000	0.000	0.000
292	B	295	TYR	0	0.032	-0.002	7.497	0.144	0.144	0.000	0.000	0.000	0.000
293	B	296	ARG	1	0.906	0.956	8.726	-0.124	-0.124	0.000	0.000	0.000	0.000
294	B	297	GLN	0	0.004	0.015	3.220	-2.394	0.108	0.396	-0.739	-2.159	0.004
295	B	298	ALA	0	-0.009	0.003	3.885	-0.883	-0.418	0.004	-0.111	-0.359	0.000
296	B	299	ASP	-1	-0.952	-0.963	5.383	-1.628	-1.538	-0.001	-0.001	-0.087	0.000
297	B	300	ILE	0	-0.071	-0.022	7.555	-0.044	-0.044	0.000	0.000	0.000	0.000
298	B	301	ASP	-1	-0.801	-0.865	9.943	-0.144	-0.144	0.000	0.000	0.000	0.000
299	B	302	PRO	0	0.051	0.039	13.716	-0.016	-0.016	0.000	0.000	0.000	0.000
300	B	303	SER	0	-0.105	-0.099	15.318	0.001	0.001	0.000	0.000	0.000	0.000
301	B	304	THR	0	-0.053	-0.063	13.536	-0.020	-0.020	0.000	0.000	0.000	0.000
302	B	305	VAL	0	-0.027	0.002	12.484	-0.021	-0.021	0.000	0.000	0.000	0.000
303	B	306	THR	0	0.020	0.011	14.949	0.037	0.037	0.000	0.000	0.000	0.000
304	B	307	TYR	0	-0.014	-0.013	16.449	0.029	0.029	0.000	0.000	0.000	0.000
305	B	308	ILE	0	-0.015	-0.002	15.065	-0.021	-0.021	0.000	0.000	0.000	0.000
306	B	309	GLU	-1	-0.775	-0.886	16.077	-0.143	-0.143	0.000	0.000	0.000	0.000
307	B	310	ALA	0	-0.008	-0.011	17.109	0.003	0.003	0.000	0.000	0.000	0.000
308	B	311	HIS	0	-0.027	-0.017	19.186	-0.012	-0.012	0.000	0.000	0.000	0.000
309	B	312	GLY	0	0.024	-0.012	20.191	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	313	THR	0	-0.050	-0.027	23.779	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	314	GLY	0	0.065	0.046	26.118	0.000	0.000	0.000	0.000	0.000	0.000
312	B	315	THR	0	-0.017	0.006	28.486	0.005	0.005	0.000	0.000	0.000	0.000
313	B	316	GLU	-1	-0.862	-0.933	30.826	-0.028	-0.028	0.000	0.000	0.000	0.000
314	B	317	LEU	0	-0.022	-0.022	31.441	-0.001	-0.001	0.000	0.000	0.000	0.000
315	B	318	GLY	0	-0.025	-0.013	27.523	0.001	0.001	0.000	0.000	0.000	0.000
316	B	319	ASP	-1	-0.766	-0.908	26.146	-0.059	-0.059	0.000	0.000	0.000	0.000
317	B	320	PRO	0	0.006	-0.003	26.185	-0.004	-0.004	0.000	0.000	0.000	0.000
318	B	321	ILE	0	-0.027	-0.007	24.752	0.000	0.000	0.000	0.000	0.000	0.000
319	B	322	GLU	-1	-0.754	-0.864	20.141	-0.076	-0.076	0.000	0.000	0.000	0.000
320	B	323	ILE	0	0.013	0.014	21.948	-0.003	-0.003	0.000	0.000	0.000	0.000
321	B	324	ASN	0	-0.034	-0.022	23.651	-0.005	-0.005	0.000	0.000	0.000	0.000
322	B	325	GLY	0	0.016	0.015	21.311	0.004	0.004	0.000	0.000	0.000	0.000
323	B	326	LEU	0	0.004	-0.006	17.526	0.004	0.004	0.000	0.000	0.000	0.000
324	B	327	LYS	1	0.864	0.929	20.046	0.045	0.045	0.000	0.000	0.000	0.000
325	B	328	ALA	0	-0.056	-0.030	22.373	-0.002	-0.002	0.000	0.000	0.000	0.000
326	B	329	ALA	0	0.039	0.029	16.788	0.004	0.004	0.000	0.000	0.000	0.000
327	B	330	PHE	0	0.050	0.009	15.479	0.000	0.000	0.000	0.000	0.000	0.000
328	B	331	LYS	1	0.941	1.000	18.622	0.022	0.022	0.000	0.000	0.000	0.000
329	B	332	GLU	-1	-0.944	-0.966	17.827	0.023	0.023	0.000	0.000	0.000	0.000
330	B	333	LEU	0	-0.078	-0.043	13.226	0.002	0.002	0.000	0.000	0.000	0.000
331	B	334	SER	0	-0.034	-0.033	16.618	-0.026	-0.026	0.000	0.000	0.000	0.000
332	B	335	ASN	0	-0.104	-0.025	19.190	-0.009	-0.009	0.000	0.000	0.000	0.000
333	B	336	MET	0	-0.004	0.003	14.615	0.021	0.021	0.000	0.000	0.000	0.000
334	B	347	HIS	0	-0.025	-0.012	18.350	0.002	0.002	0.000	0.000	0.000	0.000
335	B	348	ARG	1	0.918	0.963	22.757	0.123	0.123	0.000	0.000	0.000	0.000
336	B	349	CYS	0	-0.012	0.001	18.788	-0.019	-0.019	0.000	0.000	0.000	0.000
337	B	350	GLY	0	0.016	0.016	21.031	0.016	0.016	0.000	0.000	0.000	0.000
338	B	351	ILE	0	-0.002	-0.003	20.478	-0.010	-0.010	0.000	0.000	0.000	0.000
339	B	352	GLY	0	0.051	0.013	21.243	0.009	0.009	0.000	0.000	0.000	0.000
340	B	353	SER	0	-0.002	-0.004	21.504	-0.005	-0.005	0.000	0.000	0.000	0.000
341	B	354	VAL	0	0.015	0.001	20.823	0.006	0.006	0.000	0.000	0.000	0.000
342	B	355	LYS	1	0.886	0.953	20.586	0.105	0.105	0.000	0.000	0.000	0.000
343	B	356	SER	0	-0.042	0.004	25.328	0.006	0.006	0.000	0.000	0.000	0.000
344	B	357	ASN	0	-0.033	-0.018	26.341	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	358	ILE	0	0.027	0.002	23.503	0.004	0.004	0.000	0.000	0.000	0.000
346	B	359	GLY	0	0.056	0.033	27.590	0.005	0.005	0.000	0.000	0.000	0.000
347	B	360	HIS	0	-0.037	-0.036	22.506	-0.014	-0.014	0.000	0.000	0.000	0.000
348	B	361	LEU	0	0.007	0.009	23.026	0.006	0.006	0.000	0.000	0.000	0.000
349	B	362	GLU	-1	-0.824	-0.904	23.629	-0.048	-0.048	0.000	0.000	0.000	0.000
350	B	363	LEU	0	0.060	0.051	21.376	-0.008	-0.008	0.000	0.000	0.000	0.000
351	B	364	ALA	0	-0.003	-0.007	19.691	-0.012	-0.012	0.000	0.000	0.000	0.000
352	B	365	ALA	0	-0.027	-0.010	20.159	-0.011	-0.011	0.000	0.000	0.000	0.000
353	B	366	GLY	0	0.023	0.003	15.869	-0.008	-0.008	0.000	0.000	0.000	0.000
354	B	367	ILE	0	0.002	-0.004	14.096	-0.024	-0.024	0.000	0.000	0.000	0.000
355	B	368	SER	0	0.047	0.012	16.153	-0.012	-0.012	0.000	0.000	0.000	0.000
356	B	369	GLY	0	0.008	0.009	17.400	-0.004	-0.004	0.000	0.000	0.000	0.000
357	B	370	LEU	0	-0.006	-0.005	11.163	-0.011	-0.011	0.000	0.000	0.000	0.000
358	B	371	ILE	0	0.021	0.005	14.517	-0.023	-0.023	0.000	0.000	0.000	0.000
359	B	372	LYS	1	0.911	0.975	17.034	0.151	0.151	0.000	0.000	0.000	0.000
360	B	373	VAL	0	-0.014	-0.007	13.876	0.003	0.003	0.000	0.000	0.000	0.000
361	B	374	LEU	0	0.019	0.011	12.141	-0.010	-0.010	0.000	0.000	0.000	0.000
362	B	375	LEU	0	-0.031	-0.007	16.004	0.005	0.005	0.000	0.000	0.000	0.000
363	B	376	GLN	0	0.032	0.005	19.007	0.026	0.026	0.000	0.000	0.000	0.000
364	B	377	MET	0	-0.055	-0.031	11.822	0.004	0.004	0.000	0.000	0.000	0.000
365	B	378	LYS	1	0.908	0.981	17.813	0.211	0.211	0.000	0.000	0.000	0.000
366	B	379	HIS	0	-0.021	-0.015	19.919	0.010	0.010	0.000	0.000	0.000	0.000
367	B	380	LYS	1	0.931	0.992	20.847	0.232	0.232	0.000	0.000	0.000	0.000
368	B	381	THR	0	-0.025	-0.022	22.029	0.018	0.018	0.000	0.000	0.000	0.000
369	B	382	LEU	0	-0.038	-0.009	20.173	-0.011	-0.011	0.000	0.000	0.000	0.000
370	B	383	VAL	0	0.012	0.000	23.711	0.011	0.011	0.000	0.000	0.000	0.000
371	B	384	LYS	1	0.923	0.969	25.743	0.078	0.078	0.000	0.000	0.000	0.000
372	B	385	SER	0	0.013	0.009	26.014	-0.004	-0.004	0.000	0.000	0.000	0.000
373	B	386	LEU	0	-0.029	-0.032	27.618	0.005	0.005	0.000	0.000	0.000	0.000
374	B	387	HIS	0	-0.017	-0.002	30.723	0.003	0.003	0.000	0.000	0.000	0.000
375	B	388	CYS	0	-0.044	-0.005	30.440	0.003	0.003	0.000	0.000	0.000	0.000
376	B	389	GLU	-1	-0.879	-0.951	33.017	-0.066	-0.066	0.000	0.000	0.000	0.000
377	B	390	THR	0	-0.047	-0.019	35.933	0.001	0.001	0.000	0.000	0.000	0.000
378	B	391	LEU	0	-0.029	-0.012	30.906	0.001	0.001	0.000	0.000	0.000	0.000
379	B	392	ASN	0	0.064	0.041	31.831	0.006	0.006	0.000	0.000	0.000	0.000
380	B	393	PRO	0	0.021	-0.001	33.256	-0.002	-0.002	0.000	0.000	0.000	0.000
381	B	394	TYR	0	-0.048	-0.034	33.364	0.002	0.002	0.000	0.000	0.000	0.000
382	B	395	LEU	0	-0.017	-0.001	28.278	0.001	0.001	0.000	0.000	0.000	0.000
383	B	396	GLN	0	-0.048	-0.022	29.279	0.000	0.000	0.000	0.000	0.000	0.000
384	B	397	LEU	0	0.092	0.032	26.315	-0.001	-0.001	0.000	0.000	0.000	0.000
385	B	398	THR	0	-0.004	0.017	28.674	-0.004	-0.004	0.000	0.000	0.000	0.000
386	B	399	ASP	-1	-0.945	-0.958	29.530	-0.052	-0.052	0.000	0.000	0.000	0.000
387	B	400	SER	0	-0.103	-0.070	24.771	-0.001	-0.001	0.000	0.000	0.000	0.000
388	B	401	PRO	0	0.032	0.018	21.812	0.002	0.002	0.000	0.000	0.000	0.000
389	B	402	PHE	0	0.014	0.008	19.073	-0.008	-0.008	0.000	0.000	0.000	0.000
390	B	403	TYR	0	-0.091	-0.059	23.880	0.008	0.008	0.000	0.000	0.000	0.000
391	B	404	ILE	0	0.041	0.025	24.901	-0.008	-0.008	0.000	0.000	0.000	0.000
392	B	405	VAL	0	-0.004	-0.006	23.571	0.003	0.003	0.000	0.000	0.000	0.000
393	B	406	GLN	0	-0.024	-0.021	26.728	0.000	0.000	0.000	0.000	0.000	0.000
394	B	407	GLU	-1	-0.910	-0.954	29.631	-0.082	-0.082	0.000	0.000	0.000	0.000
395	B	408	LYS	1	0.913	0.973	28.314	0.102	0.102	0.000	0.000	0.000	0.000
396	B	409	GLN	0	-0.034	0.006	26.036	0.001	0.001	0.000	0.000	0.000	0.000
397	B	410	GLU	-1	-0.902	-0.961	25.124	-0.165	-0.165	0.000	0.000	0.000	0.000
398	B	411	TRP	0	-0.010	-0.014	15.816	0.001	0.001	0.000	0.000	0.000	0.000
399	B	412	LYS	1	0.958	0.972	21.825	0.126	0.126	0.000	0.000	0.000	0.000
400	B	413	SER	0	0.006	0.019	19.721	-0.008	-0.008	0.000	0.000	0.000	0.000
401	B	414	VAL	0	0.023	0.014	18.449	0.012	0.012	0.000	0.000	0.000	0.000
402	B	422	LEU	0	0.007	-0.013	14.761	-0.001	-0.001	0.000	0.000	0.000	0.000
403	B	423	PRO	0	-0.048	-0.009	12.433	0.043	0.043	0.000	0.000	0.000	0.000
404	B	424	ARG	1	0.845	0.909	14.052	0.261	0.261	0.000	0.000	0.000	0.000
405	B	425	ARG	1	0.980	0.985	10.312	0.567	0.567	0.000	0.000	0.000	0.000
406	B	426	ALA	0	-0.014	-0.015	11.480	0.070	0.070	0.000	0.000	0.000	0.000
407	B	427	GLY	0	0.050	0.038	11.119	-0.052	-0.052	0.000	0.000	0.000	0.000
408	B	428	ILE	0	-0.023	-0.007	11.567	0.019	0.019	0.000	0.000	0.000	0.000
409	B	429	SER	0	0.005	0.001	12.629	0.017	0.017	0.000	0.000	0.000	0.000
410	B	430	SER	0	-0.017	0.007	15.239	-0.008	-0.008	0.000	0.000	0.000	0.000
411	B	431	PHE	0	0.001	-0.016	16.531	0.011	0.011	0.000	0.000	0.000	0.000
412	B	432	GLY	0	0.022	0.020	19.221	-0.008	-0.008	0.000	0.000	0.000	0.000
413	B	433	ILE	0	0.011	-0.009	21.270	0.007	0.007	0.000	0.000	0.000	0.000
414	B	434	GLY	0	0.018	0.017	23.614	0.004	0.004	0.000	0.000	0.000	0.000
415	B	435	GLY	0	-0.008	-0.007	22.001	0.008	0.008	0.000	0.000	0.000	0.000
416	B	436	VAL	0	-0.007	0.003	16.083	0.008	0.008	0.000	0.000	0.000	0.000
417	B	437	ASN	0	-0.034	-0.020	16.109	-0.029	-0.029	0.000	0.000	0.000	0.000
418	B	438	ALA	0	0.061	0.022	11.830	0.022	0.022	0.000	0.000	0.000	0.000
419	B	439	HIS	0	-0.021	-0.023	10.439	-0.043	-0.043	0.000	0.000	0.000	0.000
420	B	440	ILE	0	0.010	0.007	6.550	0.060	0.060	0.000	0.000	0.000	0.000
421	B	441	VAL	0	0.018	0.012	6.471	-0.002	-0.002	0.000	0.000	0.000	0.000
422	B	442	ILE	0	-0.019	-0.007	6.488	-0.281	-0.281	0.000	0.000	0.000	0.000
423	B	443	GLU	-1	-0.938	-0.988	7.874	-0.985	-0.985	0.000	0.000	0.000	0.000
424	B	444	GLU	-1	-0.870	-0.943	9.372	-0.374	-0.374	0.000	0.000	0.000	0.000
425	B	445	TYR	0	-0.043	-0.036	11.406	-0.034	-0.034	0.000	0.000	0.000	0.000
426	B	446	MET	0	-0.016	-0.009	12.996	0.070	0.070	0.000	0.000	0.000	0.000
427	B	447	PRO	0	-0.015	0.008	15.883	0.004	0.004	0.000	0.000	0.000	0.000
428	B	457	GLU	-1	-0.963	-0.990	35.883	-0.079	-0.079	0.000	0.000	0.000	0.000
429	B	458	GLN	0	-0.046	-0.034	37.746	0.007	0.007	0.000	0.000	0.000	0.000
430	B	459	PRO	0	0.033	0.021	38.576	-0.003	-0.003	0.000	0.000	0.000	0.000
431	B	460	ASN	0	-0.030	-0.015	33.934	0.003	0.003	0.000	0.000	0.000	0.000
432	B	461	VAL	0	-0.006	-0.015	37.213	0.002	0.002	0.000	0.000	0.000	0.000
433	B	462	ILE	0	0.011	0.011	34.546	-0.004	-0.004	0.000	0.000	0.000	0.000
434	B	463	VAL	0	-0.003	-0.001	33.773	0.004	0.004	0.000	0.000	0.000	0.000
435	B	464	LEU	0	0.045	0.015	33.476	-0.005	-0.005	0.000	0.000	0.000	0.000
436	B	465	SER	0	0.013	0.006	33.861	0.005	0.005	0.000	0.000	0.000	0.000
437	B	466	ALA	0	0.017	0.000	34.376	-0.005	-0.005	0.000	0.000	0.000	0.000
438	B	467	LYS	1	0.987	0.996	33.341	0.044	0.044	0.000	0.000	0.000	0.000
439	B	468	ASN	0	0.040	0.006	37.698	0.002	0.002	0.000	0.000	0.000	0.000
440	B	469	LYS	1	1.013	0.982	40.383	0.031	0.031	0.000	0.000	0.000	0.000
441	B	470	SER	0	0.014	0.012	41.385	-0.001	-0.001	0.000	0.000	0.000	0.000
442	B	471	ARG	1	0.899	0.961	36.107	0.046	0.046	0.000	0.000	0.000	0.000
443	B	472	LEU	0	-0.007	0.006	37.117	-0.004	-0.004	0.000	0.000	0.000	0.000
444	B	473	ILE	0	0.028	0.014	38.620	-0.002	-0.002	0.000	0.000	0.000	0.000
445	B	474	ASP	-1	-0.835	-0.912	36.481	-0.055	-0.055	0.000	0.000	0.000	0.000
446	B	475	ARG	1	0.806	0.891	29.542	0.070	0.070	0.000	0.000	0.000	0.000
447	B	476	ALA	0	0.008	0.015	35.025	-0.004	-0.004	0.000	0.000	0.000	0.000
448	B	477	SER	0	0.024	-0.002	37.609	-0.002	-0.002	0.000	0.000	0.000	0.000
449	B	478	GLN	0	-0.047	-0.024	31.489	-0.002	-0.002	0.000	0.000	0.000	0.000
450	B	479	LEU	0	0.008	-0.003	31.698	-0.005	-0.005	0.000	0.000	0.000	0.000
451	B	480	LEU	0	-0.008	0.005	34.361	-0.002	-0.002	0.000	0.000	0.000	0.000
452	B	481	GLU	-1	-0.976	-1.002	34.691	-0.081	-0.081	0.000	0.000	0.000	0.000
453	B	482	VAL	0	0.050	0.036	30.434	-0.003	-0.003	0.000	0.000	0.000	0.000
454	B	483	ILE	0	-0.042	-0.025	33.431	-0.005	-0.005	0.000	0.000	0.000	0.000
455	B	484	ARG	1	0.917	0.977	35.611	0.062	0.062	0.000	0.000	0.000	0.000
456	B	485	ASN	0	-0.020	0.005	34.124	0.004	0.004	0.000	0.000	0.000	0.000
457	B	486	LYS	1	0.877	0.931	34.151	0.078	0.078	0.000	0.000	0.000	0.000
458	B	487	LYS	1	0.938	0.989	26.388	0.134	0.134	0.000	0.000	0.000	0.000
459	B	488	TYR	0	-0.034	-0.045	26.916	-0.006	-0.006	0.000	0.000	0.000	0.000
460	B	489	THR	0	-0.026	-0.008	31.121	0.007	0.007	0.000	0.000	0.000	0.000
461	B	490	ASP	-1	-0.834	-0.940	33.064	-0.080	-0.080	0.000	0.000	0.000	0.000
462	B	491	GLN	0	-0.011	-0.003	30.712	0.002	0.002	0.000	0.000	0.000	0.000
463	B	492	ASP	-1	-0.867	-0.939	28.384	-0.136	-0.136	0.000	0.000	0.000	0.000
464	B	493	LEU	0	0.031	0.029	30.319	-0.002	-0.002	0.000	0.000	0.000	0.000
465	B	494	HIS	0	0.050	0.014	31.376	0.001	0.001	0.000	0.000	0.000	0.000
466	B	495	ARG	1	0.842	0.903	22.482	0.168	0.168	0.000	0.000	0.000	0.000
467	B	496	ILE	0	0.009	0.005	27.899	-0.002	-0.002	0.000	0.000	0.000	0.000
468	B	497	ALA	0	-0.011	-0.012	29.812	0.002	0.002	0.000	0.000	0.000	0.000
469	B	498	TYR	0	0.013	0.008	24.733	0.003	0.003	0.000	0.000	0.000	0.000
470	B	499	THR	0	0.021	-0.003	24.956	-0.002	-0.002	0.000	0.000	0.000	0.000
471	B	500	LEU	0	-0.067	-0.031	27.082	0.002	0.002	0.000	0.000	0.000	0.000
472	B	501	GLN	0	-0.045	-0.007	30.064	0.004	0.004	0.000	0.000	0.000	0.000
473	B	502	VAL	0	-0.011	-0.009	25.958	0.006	0.006	0.000	0.000	0.000	0.000
474	B	503	GLY	0	0.031	0.028	24.837	0.000	0.000	0.000	0.000	0.000	0.000
475	B	504	ARG	1	0.767	0.886	25.083	0.101	0.101	0.000	0.000	0.000	0.000
476	B	505	GLU	-1	-0.887	-0.954	28.177	-0.044	-0.044	0.000	0.000	0.000	0.000
477	B	506	GLU	-1	-0.904	-0.950	29.885	-0.042	-0.042	0.000	0.000	0.000	0.000
478	B	507	MET	0	-0.062	-0.020	31.074	0.005	0.005	0.000	0.000	0.000	0.000
479	B	508	ASP	-1	-0.811	-0.900	35.542	-0.027	-0.027	0.000	0.000	0.000	0.000
480	B	509	GLU	-1	-0.858	-0.919	39.314	-0.031	-0.031	0.000	0.000	0.000	0.000
481	B	510	ARG	1	0.869	0.946	37.036	0.034	0.034	0.000	0.000	0.000	0.000
482	B	511	LEU	0	0.001	0.003	39.086	0.002	0.002	0.000	0.000	0.000	0.000
483	B	512	ALA	0	0.007	0.008	38.858	-0.003	-0.003	0.000	0.000	0.000	0.000
484	B	513	CYS	0	0.011	0.021	39.733	0.003	0.003	0.000	0.000	0.000	0.000
485	B	514	VAL	0	-0.019	-0.015	40.110	-0.002	-0.002	0.000	0.000	0.000	0.000
486	B	515	ALA	0	0.021	0.013	39.169	0.001	0.001	0.000	0.000	0.000	0.000
487	B	516	GLY	0	-0.007	-0.015	39.255	-0.002	-0.002	0.000	0.000	0.000	0.000
488	B	517	THR	0	-0.023	0.007	39.101	-0.003	-0.003	0.000	0.000	0.000	0.000
489	B	518	MET	0	0.050	0.008	34.217	0.001	0.001	0.000	0.000	0.000	0.000
490	B	519	GLN	0	0.021	0.006	38.676	0.000	0.000	0.000	0.000	0.000	0.000
491	B	520	GLU	-1	-0.833	-0.896	42.241	-0.050	-0.050	0.000	0.000	0.000	0.000
492	B	521	LEU	0	-0.035	-0.026	35.993	0.002	0.002	0.000	0.000	0.000	0.000
493	B	522	GLU	-1	-0.957	-0.995	39.898	-0.060	-0.060	0.000	0.000	0.000	0.000
494	B	523	GLU	-1	-0.917	-0.966	41.156	-0.045	-0.045	0.000	0.000	0.000	0.000
495	B	524	LYS	1	0.891	0.952	42.884	0.047	0.047	0.000	0.000	0.000	0.000
496	B	525	LEU	0	-0.026	-0.015	37.515	0.002	0.002	0.000	0.000	0.000	0.000
497	B	526	GLN	0	-0.012	-0.007	42.217	0.001	0.001	0.000	0.000	0.000	0.000
498	B	527	ALA	0	0.046	0.037	44.717	0.002	0.002	0.000	0.000	0.000	0.000
499	B	528	PHE	0	-0.069	-0.036	41.326	0.002	0.002	0.000	0.000	0.000	0.000
500	B	529	VAL	0	-0.090	-0.052	42.046	0.001	0.001	0.000	0.000	0.000	0.000
501	B	530	ASP	-1	-0.913	-0.946	44.900	-0.043	-0.043	0.000	0.000	0.000	0.000
502	B	531	GLY	0	-0.017	0.020	48.053	0.002	0.002	0.000	0.000	0.000	0.000
503	B	532	LYS	1	0.692	0.818	49.902	0.029	0.029	0.000	0.000	0.000	0.000
504	B	533	GLU	-1	-0.817	-0.914	49.687	-0.037	-0.037	0.000	0.000	0.000	0.000
505	B	534	GLU	-1	-0.909	-0.931	52.114	-0.026	-0.026	0.000	0.000	0.000	0.000
506	B	535	THR	0	-0.086	-0.077	48.571	-0.001	-0.001	0.000	0.000	0.000	0.000
507	B	536	ASP	-1	-0.896	-0.936	48.793	-0.029	-0.029	0.000	0.000	0.000	0.000
508	B	537	GLU	-1	-0.918	-0.960	48.379	-0.035	-0.035	0.000	0.000	0.000	0.000
509	B	538	PHE	0	-0.038	-0.028	44.150	-0.003	-0.003	0.000	0.000	0.000	0.000
510	B	539	PHE	0	0.035	0.022	43.771	0.002	0.002	0.000	0.000	0.000	0.000
511	B	540	ARG	1	0.860	0.901	42.873	0.035	0.035	0.000	0.000	0.000	0.000
512	B	541	GLY	0	-0.024	-0.001	44.055	0.002	0.002	0.000	0.000	0.000	0.000
513	B	542	GLN	0	-0.017	-0.007	43.248	0.000	0.000	0.000	0.000	0.000	0.000
514	B	543	SER	0	0.047	0.032	39.745	0.003	0.003	0.000	0.000	0.000	0.000
515	B	544	HIS	0	-0.072	-0.059	42.385	0.004	0.004	0.000	0.000	0.000	0.000
516	B	545	ARG	1	0.900	0.942	44.323	0.022	0.022	0.000	0.000	0.000	0.000
517	B	546	ASN	0	-0.037	-0.008	45.740	0.001	0.001	0.000	0.000	0.000	0.000
518	B	547	LYS	1	1.000	0.999	44.469	0.015	0.015	0.000	0.000	0.000	0.000
519	B	548	GLU	-1	-0.917	-0.942	46.921	-0.011	-0.011	0.000	0.000	0.000	0.000
520	B	549	THR	0	0.020	-0.006	46.859	0.000	0.000	0.000	0.000	0.000	0.000
521	B	550	GLN	0	-0.050	-0.037	42.672	0.001	0.001	0.000	0.000	0.000	0.000
522	B	551	THR	0	0.006	0.003	44.262	0.000	0.000	0.000	0.000	0.000	0.000
523	B	552	ILE	0	0.006	0.019	46.026	0.001	0.001	0.000	0.000	0.000	0.000
524	B	553	PHE	0	-0.028	-0.026	44.216	0.000	0.000	0.000	0.000	0.000	0.000
525	B	554	THR	0	-0.065	-0.027	40.978	-0.001	-0.001	0.000	0.000	0.000	0.000
526	B	555	ALA	0	-0.048	-0.044	43.297	0.001	0.001	0.000	0.000	0.000	0.000
527	B	556	ASP	-1	-0.866	-0.922	45.746	-0.005	-0.005	0.000	0.000	0.000	0.000
528	B	557	GLU	-1	-0.917	-0.970	46.299	-0.003	-0.003	0.000	0.000	0.000	0.000
529	B	558	ASP	-1	-0.907	-0.942	47.376	-0.007	-0.007	0.000	0.000	0.000	0.000
530	B	559	MET	0	-0.089	-0.053	48.337	-0.002	-0.002	0.000	0.000	0.000	0.000
531	B	560	ALA	0	0.023	0.019	43.374	-0.003	-0.003	0.000	0.000	0.000	0.000
532	B	561	LEU	0	0.009	0.010	43.946	-0.002	-0.002	0.000	0.000	0.000	0.000
533	B	562	ALA	0	-0.025	-0.015	45.939	-0.002	-0.002	0.000	0.000	0.000	0.000
534	B	563	LEU	0	-0.017	-0.015	41.152	-0.002	-0.002	0.000	0.000	0.000	0.000
535	B	564	ASP	-1	-0.836	-0.920	40.963	-0.025	-0.025	0.000	0.000	0.000	0.000
536	B	565	ALA	0	-0.008	-0.009	42.323	-0.003	-0.003	0.000	0.000	0.000	0.000
537	B	566	TRP	0	-0.067	-0.046	44.341	-0.002	-0.002	0.000	0.000	0.000	0.000
538	B	567	ILE	0	0.046	0.042	37.857	-0.003	-0.003	0.000	0.000	0.000	0.000
539	B	568	ARG	1	0.905	0.952	40.031	0.020	0.020	0.000	0.000	0.000	0.000
540	B	569	LYS	1	0.862	0.932	41.372	0.022	0.022	0.000	0.000	0.000	0.000
541	B	570	ARG	1	0.926	0.985	37.416	0.047	0.047	0.000	0.000	0.000	0.000
542	B	571	LYS	1	0.917	0.966	42.356	0.028	0.028	0.000	0.000	0.000	0.000
543	B	572	TYR	0	0.091	0.023	38.649	0.001	0.001	0.000	0.000	0.000	0.000
544	B	573	ALA	0	0.040	0.023	42.809	0.000	0.000	0.000	0.000	0.000	0.000
545	B	574	LYS	1	0.890	0.952	45.746	0.026	0.026	0.000	0.000	0.000	0.000
546	B	575	LEU	0	0.035	0.015	39.636	0.001	0.001	0.000	0.000	0.000	0.000
547	B	576	ALA	0	0.024	0.024	41.239	0.000	0.000	0.000	0.000	0.000	0.000
548	B	577	ASP	-1	-0.854	-0.926	42.271	-0.028	-0.028	0.000	0.000	0.000	0.000
549	B	578	LEU	0	-0.021	-0.023	43.270	0.001	0.001	0.000	0.000	0.000	0.000
550	B	579	TRP	0	-0.007	0.002	34.890	0.001	0.001	0.000	0.000	0.000	0.000
551	B	580	VAL	0	-0.025	-0.012	40.319	0.000	0.000	0.000	0.000	0.000	0.000
552	B	581	LYS	1	0.842	0.930	42.072	0.028	0.028	0.000	0.000	0.000	0.000
553	B	582	GLY	0	0.009	-0.008	40.055	0.002	0.002	0.000	0.000	0.000	0.000
554	B	583	VAL	0	-0.054	-0.012	40.487	0.002	0.002	0.000	0.000	0.000	0.000
555	B	584	SER	0	0.014	0.012	36.146	-0.004	-0.004	0.000	0.000	0.000	0.000
556	B	585	ILE	0	0.026	0.009	36.677	0.002	0.002	0.000	0.000	0.000	0.000
557	B	586	GLN	0	0.020	0.013	32.275	-0.007	-0.007	0.000	0.000	0.000	0.000
558	B	587	TRP	0	0.087	0.014	31.833	0.000	0.000	0.000	0.000	0.000	0.000
559	B	588	ASN	0	0.051	0.016	28.066	-0.010	-0.010	0.000	0.000	0.000	0.000
560	B	589	THR	0	-0.027	-0.006	31.735	-0.002	-0.002	0.000	0.000	0.000	0.000
561	B	590	LEU	0	-0.073	-0.038	34.544	0.003	0.003	0.000	0.000	0.000	0.000
562	B	591	TYR	0	-0.056	-0.028	31.009	-0.005	-0.005	0.000	0.000	0.000	0.000
563	B	592	GLY	0	-0.008	0.001	32.201	0.005	0.005	0.000	0.000	0.000	0.000
564	B	593	GLU	-1	-0.939	-0.974	26.444	-0.068	-0.068	0.000	0.000	0.000	0.000
565	B	594	THR	0	-0.007	-0.011	24.837	-0.001	-0.001	0.000	0.000	0.000	0.000
566	B	595	LYS	1	0.908	0.977	25.264	0.077	0.077	0.000	0.000	0.000	0.000
567	B	596	PRO	0	-0.009	-0.001	25.338	-0.012	-0.012	0.000	0.000	0.000	0.000
568	B	597	ARG	1	0.915	0.962	17.775	0.260	0.260	0.000	0.000	0.000	0.000
569	B	598	LEU	0	0.078	0.055	20.125	0.010	0.010	0.000	0.000	0.000	0.000
570	B	599	ILE	0	-0.061	-0.026	22.147	-0.019	-0.019	0.000	0.000	0.000	0.000
571	B	600	SER	0	-0.022	0.010	21.674	0.012	0.012	0.000	0.000	0.000	0.000
572	B	601	LEU	0	0.029	0.020	23.350	0.010	0.010	0.000	0.000	0.000	0.000
573	B	602	PRO	0	0.046	0.018	25.972	-0.003	-0.003	0.000	0.000	0.000	0.000
574	B	603	SER	0	-0.011	0.005	25.295	0.007	0.007	0.000	0.000	0.000	0.000
575	B	604	TYR	0	0.014	-0.008	27.316	0.007	0.007	0.000	0.000	0.000	0.000
576	B	605	PRO	0	-0.024	0.004	29.984	-0.003	-0.003	0.000	0.000	0.000	0.000
577	B	606	PHE	0	-0.036	-0.037	27.958	0.004	0.004	0.000	0.000	0.000	0.000
578	B	607	ALA	0	-0.044	-0.016	33.340	0.000	0.000	0.000	0.000	0.000	0.000
579	B	608	LYS	1	0.945	0.977	34.606	0.061	0.061	0.000	0.000	0.000	0.000
580	B	609	ASP	-1	-0.896	-0.941	37.210	-0.035	-0.035	0.000	0.000	0.000	0.000
581	B	610	HIS	0	-0.015	-0.013	37.884	-0.001	-0.001	0.000	0.000	0.000	0.000
582	B	611	TYR	0	0.010	0.007	37.387	0.003	0.003	0.000	0.000	0.000	0.000
583	B	612	TRP	0	0.021	-0.002	35.503	-0.003	-0.003	0.000	0.000	0.000	0.000
584	B	613	VAL	0	-0.007	0.013	40.015	0.002	0.002	0.000	0.000	0.000	0.000
585	B	614	PRO	0	-0.002	0.004	42.141	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:PHE)