FMO DATABASE

FMODB ID: N15RQ

Calculation Name: 4M64-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M64

Chain ID: B

ChEMBL ID:

UniProt ID: P30878

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	OptHSide
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	426
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7369679.497157
FMO2-HF: Nuclear repulsion	7202988.625444
FMO2-HF: Total energy	-166690.871713
FMO2-MP2: Total energy	-167172.52769

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:1:MET)

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

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.
-7.484	-0.439	3.139	-3.639	-6.548	-0.002

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.035

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	3	ILE	0	0.089	0.045	2.749	-4.354	-0.051	0.476	-1.907	-2.872	0.007
4	B	4	SER	0	0.047	0.029	2.975	-1.350	-0.467	0.086	-0.260	-0.709	0.001
5	B	5	MET	0	0.006	0.007	4.643	0.116	0.316	-0.001	-0.024	-0.175	0.000
6	B	6	THR	0	0.023	0.002	6.718	0.231	0.231	0.000	0.000	0.000	0.000
7	B	7	THR	0	-0.023	-0.017	7.325	0.003	0.003	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.934	0.996	8.871	0.881	0.881	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.045	0.016	10.636	0.048	0.048	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.009	-0.007	12.071	0.049	0.049	0.000	0.000	0.000	0.000
11	B	11	TYR	0	-0.073	-0.057	12.594	0.001	0.001	0.000	0.000	0.000	0.000
12	B	12	GLY	0	0.002	-0.005	14.234	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	13	PHE	0	0.055	0.003	16.432	0.019	0.019	0.000	0.000	0.000	0.000
14	B	14	GLY	0	-0.022	0.010	17.020	0.010	0.010	0.000	0.000	0.000	0.000
15	B	15	ALA	0	-0.042	-0.022	18.489	0.002	0.002	0.000	0.000	0.000	0.000
16	B	16	PHE	0	0.027	0.026	20.284	0.005	0.005	0.000	0.000	0.000	0.000
17	B	17	GLY	0	0.018	0.000	21.952	0.011	0.011	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.815	0.922	20.538	0.139	0.139	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.815	-0.933	24.138	-0.079	-0.079	0.000	0.000	0.000	0.000
20	B	20	PHE	0	0.061	0.039	26.117	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	ALA	0	-0.055	-0.031	27.469	0.005	0.005	0.000	0.000	0.000	0.000
22	B	22	ILE	0	-0.022	-0.008	27.320	-0.002	-0.002	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.009	-0.010	29.669	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.012	-0.011	31.272	0.001	0.001	0.000	0.000	0.000	0.000
25	B	25	VAL	0	-0.002	-0.006	32.364	0.003	0.003	0.000	0.000	0.000	0.000
26	B	26	TYR	0	-0.009	0.005	33.286	-0.001	-0.001	0.000	0.000	0.000	0.000
27	B	27	MET	0	-0.021	-0.011	35.316	0.001	0.001	0.000	0.000	0.000	0.000
28	B	28	TYR	0	-0.003	-0.008	37.688	0.003	0.003	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.015	-0.001	37.479	0.003	0.003	0.000	0.000	0.000	0.000
30	B	30	MET	0	0.013	0.007	40.794	0.002	0.002	0.000	0.000	0.000	0.000
31	B	31	TYR	0	-0.024	-0.006	43.196	0.003	0.003	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.044	-0.011	39.106	0.002	0.002	0.000	0.000	0.000	0.000
33	B	33	TYR	0	0.042	0.015	38.093	0.002	0.002	0.000	0.000	0.000	0.000
34	B	34	THR	0	0.010	0.008	45.218	0.001	0.001	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.841	-0.895	48.111	-0.021	-0.021	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.083	0.069	49.930	0.000	0.000	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.036	-0.013	51.029	0.000	0.000	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.008	0.009	51.905	0.000	0.000	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.009	-0.035	52.244	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	40	SER	0	-0.016	-0.008	47.877	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	41	VAL	0	0.006	0.013	49.118	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.005	-0.014	48.867	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.009	0.002	42.792	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	VAL	0	-0.017	-0.005	42.862	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.029	0.012	43.832	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	46	THR	0	0.015	0.006	45.212	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	LEU	0	0.007	0.019	37.993	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	48	PHE	0	0.078	0.011	37.720	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.046	-0.001	40.408	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	50	VAL	0	0.061	0.015	37.785	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.030	0.001	36.491	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.899	0.963	37.124	0.055	0.055	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.044	-0.020	38.642	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	54	TRP	0	-0.012	-0.006	33.455	0.001	0.001	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.932	-0.981	34.526	-0.083	-0.083	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.066	-0.019	35.638	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	57	ILE	0	-0.035	-0.014	33.930	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.009	-0.037	28.291	0.001	0.001	0.000	0.000	0.000	0.000
59	B	59	ASP	-1	-0.805	-0.926	29.837	-0.116	-0.116	0.000	0.000	0.000	0.000
60	B	60	PRO	0	0.015	-0.007	28.702	-0.011	-0.011	0.000	0.000	0.000	0.000
61	B	61	ILE	0	-0.026	-0.001	27.479	-0.008	-0.008	0.000	0.000	0.000	0.000
62	B	62	MET	0	0.019	0.041	24.023	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	63	GLY	0	-0.016	-0.031	22.144	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	64	TRP	0	-0.003	-0.012	22.368	-0.016	-0.016	0.000	0.000	0.000	0.000
65	B	65	ILE	0	0.017	0.015	22.626	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.038	-0.022	16.830	0.014	0.014	0.000	0.000	0.000	0.000
67	B	67	ASN	0	0.015	0.004	18.110	-0.010	-0.010	0.000	0.000	0.000	0.000
68	B	68	ALA	0	-0.001	0.000	19.127	0.007	0.007	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.040	-0.012	22.487	0.013	0.013	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.929	0.966	18.249	0.065	0.065	0.000	0.000	0.000	0.000
71	B	71	SER	0	0.040	0.016	15.429	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	ARG	1	1.041	1.020	15.104	0.171	0.171	0.000	0.000	0.000	0.000
73	B	73	TRP	0	-0.046	-0.017	8.441	0.094	0.094	0.000	0.000	0.000	0.000
74	B	74	GLY	0	0.006	0.010	11.780	0.021	0.021	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.913	0.969	9.000	0.398	0.398	0.000	0.000	0.000	0.000
76	B	76	PHE	0	0.049	-0.011	12.832	0.041	0.041	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.906	0.983	12.731	-0.120	-0.120	0.000	0.000	0.000	0.000
78	B	78	PRO	0	-0.013	-0.032	14.504	0.019	0.019	0.000	0.000	0.000	0.000
79	B	79	TRP	0	0.055	0.043	16.981	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	80	ILE	0	0.011	0.003	14.971	-0.008	-0.008	0.000	0.000	0.000	0.000
81	B	81	LEU	0	0.001	0.008	17.460	0.014	0.014	0.000	0.000	0.000	0.000
82	B	82	ILE	0	-0.031	-0.009	19.131	0.005	0.005	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.080	0.045	21.909	0.001	0.001	0.000	0.000	0.000	0.000
84	B	84	THR	0	-0.036	-0.023	20.453	0.002	0.002	0.000	0.000	0.000	0.000
85	B	85	LEU	0	0.015	-0.005	22.946	0.004	0.004	0.000	0.000	0.000	0.000
86	B	86	THR	0	0.020	0.014	25.087	0.005	0.005	0.000	0.000	0.000	0.000
87	B	87	ASN	0	0.022	-0.001	26.530	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	88	SER	0	-0.011	0.004	27.210	0.001	0.001	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.036	-0.005	28.262	0.001	0.001	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.041	-0.014	30.787	0.002	0.002	0.000	0.000	0.000	0.000
91	B	91	LEU	0	0.018	0.027	30.824	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	92	PHE	0	0.012	0.002	31.876	0.003	0.003	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.055	-0.026	34.891	0.002	0.002	0.000	0.000	0.000	0.000
94	B	94	LEU	0	-0.026	-0.023	36.050	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	PHE	0	0.026	0.015	37.424	0.000	0.000	0.000	0.000	0.000	0.000
96	B	96	SER	0	-0.040	-0.010	39.372	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	ALA	0	-0.015	-0.013	41.393	0.001	0.001	0.000	0.000	0.000	0.000
98	B	98	HIS	0	0.003	0.001	40.873	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	99	LEU	0	-0.021	0.013	44.281	0.000	0.000	0.000	0.000	0.000	0.000
100	B	100	PHE	0	-0.050	-0.020	45.910	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	GLU	-1	-0.861	-0.957	48.272	-0.018	-0.018	0.000	0.000	0.000	0.000
102	B	102	GLY	0	-0.010	0.009	50.238	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	103	THR	0	-0.058	-0.027	53.579	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	ALA	0	0.008	-0.009	53.851	0.000	0.000	0.000	0.000	0.000	0.000
105	B	105	GLN	0	0.002	0.004	51.478	0.000	0.000	0.000	0.000	0.000	0.000
106	B	106	VAL	0	0.009	0.026	45.901	0.001	0.001	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.038	-0.014	46.580	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	108	PHE	0	0.018	0.005	41.954	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	VAL	0	-0.007	-0.002	39.724	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	110	CYS	0	0.025	-0.012	39.003	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	111	VAL	0	0.008	0.006	36.312	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	112	THR	0	0.049	0.010	34.719	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.070	0.058	34.285	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	114	ILE	0	0.024	0.000	33.126	-0.004	-0.004	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.021	0.003	29.184	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	116	TRP	0	0.005	0.016	30.215	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	117	GLY	0	0.056	0.012	30.221	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	118	MET	0	-0.019	0.021	26.185	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	119	THR	0	-0.077	-0.066	24.736	-0.007	-0.007	0.000	0.000	0.000	0.000
120	B	120	TYR	0	0.014	-0.011	25.680	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	121	THR	0	0.059	0.014	27.145	-0.008	-0.008	0.000	0.000	0.000	0.000
122	B	122	ILE	0	-0.049	-0.023	21.896	-0.013	-0.013	0.000	0.000	0.000	0.000
123	B	123	MET	0	-0.076	-0.032	22.167	-0.013	-0.013	0.000	0.000	0.000	0.000
124	B	124	ASP	-1	-0.876	-0.944	22.617	-0.159	-0.159	0.000	0.000	0.000	0.000
125	B	125	ILE	0	-0.014	0.000	19.653	-0.022	-0.022	0.000	0.000	0.000	0.000
126	B	126	PRO	0	-0.011	0.000	18.017	-0.032	-0.032	0.000	0.000	0.000	0.000
127	B	127	PHE	0	0.015	-0.015	16.249	-0.034	-0.034	0.000	0.000	0.000	0.000
128	B	128	TRP	0	0.046	0.037	15.626	-0.035	-0.035	0.000	0.000	0.000	0.000
129	B	129	SER	0	0.050	0.027	14.866	-0.047	-0.047	0.000	0.000	0.000	0.000
130	B	130	LEU	0	-0.071	-0.003	11.086	-0.098	-0.098	0.000	0.000	0.000	0.000
131	B	131	VAL	0	0.046	-0.002	7.960	-0.068	-0.068	0.000	0.000	0.000	0.000
132	B	132	PRO	0	-0.053	-0.021	8.756	-0.269	-0.269	0.000	0.000	0.000	0.000
133	B	133	THR	0	0.018	-0.009	10.195	-0.111	-0.111	0.000	0.000	0.000	0.000
134	B	134	ILE	0	-0.034	-0.002	3.720	-0.175	0.080	0.003	-0.043	-0.215	0.000
135	B	135	THR	0	-0.020	-0.003	4.602	-0.740	-0.658	-0.001	-0.005	-0.076	0.000
136	B	136	LEU	0	0.088	0.045	5.461	0.445	0.445	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.836	-0.884	7.296	-0.687	-0.687	0.000	0.000	0.000	0.000
138	B	138	LYS	1	0.876	0.936	9.858	0.551	0.551	0.000	0.000	0.000	0.000
139	B	139	ARG	1	0.953	0.979	13.205	0.312	0.312	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.891	-0.960	11.642	-0.587	-0.587	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.823	0.953	10.606	0.539	0.539	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.808	-0.948	11.571	-0.414	-0.414	0.000	0.000	0.000	0.000
143	B	143	GLN	0	0.003	0.004	13.682	0.100	0.100	0.000	0.000	0.000	0.000
144	B	144	LEU	0	0.005	-0.008	10.034	0.057	0.057	0.000	0.000	0.000	0.000
145	B	145	VAL	0	-0.067	-0.033	13.276	-0.023	-0.023	0.000	0.000	0.000	0.000
146	B	146	PRO	0	-0.028	-0.025	14.547	0.031	0.031	0.000	0.000	0.000	0.000
147	B	147	PHE	0	0.001	0.023	14.626	0.031	0.031	0.000	0.000	0.000	0.000
148	B	148	PRO	0	0.016	0.000	13.988	0.041	0.041	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.853	0.939	16.895	0.288	0.288	0.000	0.000	0.000	0.000
150	B	150	PHE	0	0.052	0.034	19.834	0.019	0.019	0.000	0.000	0.000	0.000
151	B	151	PHE	0	-0.029	-0.014	19.748	0.016	0.016	0.000	0.000	0.000	0.000
152	B	152	ALA	0	-0.003	0.000	21.035	0.014	0.014	0.000	0.000	0.000	0.000
153	B	153	SER	0	-0.043	-0.021	22.867	0.003	0.003	0.000	0.000	0.000	0.000
154	B	154	LEU	0	-0.010	-0.008	26.134	0.007	0.007	0.000	0.000	0.000	0.000
155	B	155	ALA	0	0.048	0.041	27.946	0.007	0.007	0.000	0.000	0.000	0.000
156	B	156	GLY	0	-0.007	0.004	29.749	0.007	0.007	0.000	0.000	0.000	0.000
157	B	157	PHE	0	0.051	0.012	32.367	0.004	0.004	0.000	0.000	0.000	0.000
158	B	158	VAL	0	-0.008	0.004	32.222	0.005	0.005	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.037	-0.034	32.439	0.007	0.007	0.000	0.000	0.000	0.000
160	B	160	ALA	0	0.015	-0.006	35.194	0.004	0.004	0.000	0.000	0.000	0.000
161	B	161	GLY	0	-0.039	-0.001	37.568	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	ILE	0	-0.012	-0.017	38.423	0.002	0.002	0.000	0.000	0.000	0.000
163	B	163	THR	0	-0.016	-0.009	36.117	0.003	0.003	0.000	0.000	0.000	0.000
164	B	164	LEU	0	0.064	0.041	39.298	0.002	0.002	0.000	0.000	0.000	0.000
165	B	165	PRO	0	0.010	0.004	41.483	0.002	0.002	0.000	0.000	0.000	0.000
166	B	166	PHE	0	-0.025	-0.003	41.299	0.002	0.002	0.000	0.000	0.000	0.000
167	B	167	VAL	0	0.025	0.009	41.712	0.002	0.002	0.000	0.000	0.000	0.000
168	B	168	SER	0	-0.048	-0.028	43.774	0.001	0.001	0.000	0.000	0.000	0.000
169	B	169	TYR	0	-0.027	-0.004	46.815	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	VAL	0	-0.037	-0.016	44.690	0.001	0.001	0.000	0.000	0.000	0.000
171	B	171	GLY	0	-0.042	-0.011	47.274	0.001	0.001	0.000	0.000	0.000	0.000
172	B	172	GLY	0	0.009	0.007	47.923	0.001	0.001	0.000	0.000	0.000	0.000
173	B	173	ALA	0	-0.019	-0.008	50.940	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.872	-0.924	49.447	-0.011	-0.011	0.000	0.000	0.000	0.000
175	B	175	ARG	1	0.828	0.861	46.322	0.021	0.021	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.018	-0.006	44.434	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	177	PHE	0	0.010	0.005	43.491	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	GLY	0	0.031	0.014	43.595	0.001	0.001	0.000	0.000	0.000	0.000
179	B	179	PHE	0	0.013	0.003	36.817	0.001	0.001	0.000	0.000	0.000	0.000
180	B	180	GLN	0	0.007	-0.012	39.147	0.001	0.001	0.000	0.000	0.000	0.000
181	B	181	MET	0	0.014	0.010	38.166	0.001	0.001	0.000	0.000	0.000	0.000
182	B	182	PHE	0	0.028	0.002	36.065	0.002	0.002	0.000	0.000	0.000	0.000
183	B	183	THR	0	0.003	-0.002	34.772	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	184	LEU	0	-0.006	0.006	33.943	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	VAL	0	-0.010	-0.020	31.855	0.004	0.004	0.000	0.000	0.000	0.000
186	B	186	LEU	0	-0.018	0.027	30.039	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ILE	0	0.024	0.020	28.789	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	188	ALA	0	0.048	0.031	27.787	0.006	0.006	0.000	0.000	0.000	0.000
189	B	189	PHE	0	-0.049	-0.044	26.866	0.010	0.010	0.000	0.000	0.000	0.000
190	B	190	PHE	0	-0.010	0.004	22.677	-0.010	-0.010	0.000	0.000	0.000	0.000
191	B	191	ILE	0	-0.091	-0.035	23.630	0.003	0.003	0.000	0.000	0.000	0.000
192	B	192	ALA	0	-0.015	-0.008	23.451	0.016	0.016	0.000	0.000	0.000	0.000
193	B	193	SER	0	-0.062	-0.052	20.281	0.019	0.019	0.000	0.000	0.000	0.000
194	B	194	THR	0	0.034	0.005	18.874	0.009	0.009	0.000	0.000	0.000	0.000
195	B	195	ILE	0	0.002	0.009	18.506	0.026	0.026	0.000	0.000	0.000	0.000
196	B	196	VAL	0	-0.019	-0.003	14.683	0.043	0.043	0.000	0.000	0.000	0.000
197	B	197	THR	0	-0.042	-0.019	14.057	0.047	0.047	0.000	0.000	0.000	0.000
198	B	198	LEU	0	-0.027	-0.022	14.047	0.036	0.036	0.000	0.000	0.000	0.000
199	B	199	ARG	1	0.946	0.966	12.628	-0.529	-0.529	0.000	0.000	0.000	0.000
200	B	200	ASN	0	0.002	-0.005	7.889	-0.058	-0.058	0.000	0.000	0.000	0.000
201	B	201	VAL	0	-0.013	0.002	9.067	0.124	0.124	0.000	0.000	0.000	0.000
202	B	202	HIS	0	-0.024	-0.020	9.823	-0.181	-0.181	0.000	0.000	0.000	0.000
203	B	203	GLU	-1	-0.827	-0.924	6.264	1.448	1.448	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.040	-0.008	3.870	-0.469	-0.013	0.008	-0.086	-0.379	0.000
205	B	205	TYR	0	0.002	-0.023	3.507	-1.057	-0.619	0.021	-0.169	-0.290	-0.001
206	B	206	SER	0	0.003	0.017	5.777	-0.118	-0.118	0.000	0.000	0.000	0.000
207	B	207	SER	0	-0.042	-0.025	2.323	-1.332	-1.060	2.548	-1.125	-1.696	-0.009
208	B	208	ASP	-1	-0.851	-0.910	4.176	-2.013	-1.857	-0.001	-0.020	-0.136	0.000
209	B	209	ASN	0	-0.038	-0.003	6.372	0.449	0.449	0.000	0.000	0.000	0.000
210	B	233	LEU	0	0.009	-0.007	22.640	0.004	0.004	0.000	0.000	0.000	0.000
211	B	234	SER	0	0.069	0.009	25.398	0.000	0.000	0.000	0.000	0.000	0.000
212	B	235	CYS	0	-0.052	-0.005	27.871	0.000	0.000	0.000	0.000	0.000	0.000
213	B	236	LEU	0	0.092	0.007	23.465	0.006	0.006	0.000	0.000	0.000	0.000
214	B	237	LEU	0	0.010	0.032	26.637	0.005	0.005	0.000	0.000	0.000	0.000
215	B	238	GLY	0	0.043	0.011	29.106	0.006	0.006	0.000	0.000	0.000	0.000
216	B	239	MET	0	-0.068	-0.008	28.276	0.004	0.004	0.000	0.000	0.000	0.000
217	B	240	ALA	0	0.005	0.000	27.223	0.001	0.001	0.000	0.000	0.000	0.000
218	B	241	LEU	0	0.000	0.022	29.066	0.005	0.005	0.000	0.000	0.000	0.000
219	B	242	ALA	0	0.039	0.021	32.031	0.008	0.008	0.000	0.000	0.000	0.000
220	B	243	TYR	0	0.012	0.000	28.318	0.002	0.002	0.000	0.000	0.000	0.000
221	B	244	ASN	0	-0.001	-0.011	28.219	0.013	0.013	0.000	0.000	0.000	0.000
222	B	245	ILE	0	0.050	0.026	31.954	0.006	0.006	0.000	0.000	0.000	0.000
223	B	246	ALA	0	-0.003	-0.009	35.196	0.006	0.006	0.000	0.000	0.000	0.000
224	B	247	SER	0	-0.118	-0.069	31.564	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	248	ASN	0	-0.109	-0.066	32.794	0.003	0.003	0.000	0.000	0.000	0.000
226	B	249	ILE	0	0.014	0.025	36.110	0.003	0.003	0.000	0.000	0.000	0.000
227	B	250	ILE	0	0.014	0.018	38.080	0.003	0.003	0.000	0.000	0.000	0.000
228	B	251	ASN	0	-0.047	-0.035	35.312	0.007	0.007	0.000	0.000	0.000	0.000
229	B	252	GLY	0	0.022	0.021	38.465	0.001	0.001	0.000	0.000	0.000	0.000
230	B	253	PHE	0	0.026	-0.004	41.233	0.002	0.002	0.000	0.000	0.000	0.000
231	B	254	ALA	0	0.000	-0.002	43.981	0.001	0.001	0.000	0.000	0.000	0.000
232	B	255	ILE	0	0.034	0.016	44.934	0.001	0.001	0.000	0.000	0.000	0.000
233	B	256	TYR	0	0.047	0.016	48.688	0.002	0.002	0.000	0.000	0.000	0.000
234	B	257	TYR	0	-0.007	0.004	50.589	0.001	0.001	0.000	0.000	0.000	0.000
235	B	258	PHE	0	-0.034	-0.034	49.773	0.001	0.001	0.000	0.000	0.000	0.000
236	B	259	THR	0	0.004	0.010	53.446	0.001	0.001	0.000	0.000	0.000	0.000
237	B	260	TYR	0	-0.076	-0.015	55.130	0.001	0.001	0.000	0.000	0.000	0.000
238	B	261	VAL	0	-0.050	-0.009	56.987	0.001	0.001	0.000	0.000	0.000	0.000
239	B	262	ILE	0	-0.001	-0.015	59.152	0.000	0.000	0.000	0.000	0.000	0.000
240	B	263	GLY	0	-0.035	-0.006	59.415	0.001	0.001	0.000	0.000	0.000	0.000
241	B	264	ASP	-1	-0.848	-0.926	56.582	-0.032	-0.032	0.000	0.000	0.000	0.000
242	B	265	ALA	0	-0.081	-0.044	52.586	0.000	0.000	0.000	0.000	0.000	0.000
243	B	266	ASP	-1	-0.837	-0.921	51.333	-0.034	-0.034	0.000	0.000	0.000	0.000
244	B	267	LEU	0	-0.061	-0.041	51.304	0.000	0.000	0.000	0.000	0.000	0.000
245	B	268	PHE	0	-0.025	-0.010	46.368	-0.001	-0.001	0.000	0.000	0.000	0.000
246	B	269	PRO	0	0.002	-0.005	45.655	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	270	TYR	0	-0.002	0.021	42.948	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	271	TYR	0	0.088	0.019	43.381	-0.003	-0.003	0.000	0.000	0.000	0.000
249	B	272	LEU	0	-0.047	-0.015	41.179	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	273	SER	0	0.022	0.004	39.195	-0.006	-0.006	0.000	0.000	0.000	0.000
251	B	274	TYR	0	-0.002	-0.005	38.500	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	275	ALA	0	0.030	0.014	38.139	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	276	GLY	0	0.053	0.016	34.694	-0.006	-0.006	0.000	0.000	0.000	0.000
254	B	277	ALA	0	-0.016	0.000	33.787	-0.005	-0.005	0.000	0.000	0.000	0.000
255	B	278	ALA	0	0.035	0.012	34.003	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	279	ASN	0	0.027	0.021	30.814	-0.013	-0.013	0.000	0.000	0.000	0.000
257	B	280	LEU	0	0.002	0.022	28.293	-0.011	-0.011	0.000	0.000	0.000	0.000
258	B	281	LEU	0	-0.006	-0.023	28.580	-0.010	-0.010	0.000	0.000	0.000	0.000
259	B	282	THR	0	-0.033	-0.038	29.218	-0.006	-0.006	0.000	0.000	0.000	0.000
260	B	283	LEU	0	0.032	0.020	23.125	-0.017	-0.017	0.000	0.000	0.000	0.000
261	B	284	ILE	0	-0.105	-0.039	24.106	-0.021	-0.021	0.000	0.000	0.000	0.000
262	B	285	VAL	0	-0.002	0.004	25.677	0.003	0.003	0.000	0.000	0.000	0.000
263	B	286	PHE	0	0.058	0.009	24.321	-0.013	-0.013	0.000	0.000	0.000	0.000
264	B	287	PRO	0	-0.009	-0.007	19.853	-0.016	-0.016	0.000	0.000	0.000	0.000
265	B	288	ARG	1	0.917	0.971	21.804	0.145	0.145	0.000	0.000	0.000	0.000
266	B	289	LEU	0	0.008	0.010	24.387	0.003	0.003	0.000	0.000	0.000	0.000
267	B	290	VAL	0	-0.007	-0.017	21.618	0.000	0.000	0.000	0.000	0.000	0.000
268	B	291	LYS	1	0.991	1.009	19.675	0.234	0.234	0.000	0.000	0.000	0.000
269	B	292	MET	0	-0.037	-0.013	20.788	-0.007	-0.007	0.000	0.000	0.000	0.000
270	B	293	LEU	0	-0.039	-0.014	22.702	0.012	0.012	0.000	0.000	0.000	0.000
271	B	294	SER	0	-0.010	0.002	21.478	-0.032	-0.032	0.000	0.000	0.000	0.000
272	B	295	ARG	1	0.953	0.966	17.849	0.359	0.359	0.000	0.000	0.000	0.000
273	B	296	ARG	1	0.866	0.906	22.215	0.234	0.234	0.000	0.000	0.000	0.000
274	B	297	ILE	0	0.014	0.007	24.078	0.013	0.013	0.000	0.000	0.000	0.000
275	B	298	LEU	0	0.013	0.007	24.928	0.013	0.013	0.000	0.000	0.000	0.000
276	B	299	TRP	0	-0.024	-0.032	24.900	0.009	0.009	0.000	0.000	0.000	0.000
277	B	300	ALA	0	-0.004	0.010	26.994	0.010	0.010	0.000	0.000	0.000	0.000
278	B	301	GLY	0	0.025	0.026	29.753	0.011	0.011	0.000	0.000	0.000	0.000
279	B	302	ALA	0	-0.008	-0.035	28.563	0.009	0.009	0.000	0.000	0.000	0.000
280	B	303	SER	0	-0.054	-0.053	30.310	0.005	0.005	0.000	0.000	0.000	0.000
281	B	304	VAL	0	-0.025	-0.001	32.381	0.007	0.007	0.000	0.000	0.000	0.000
282	B	305	MET	0	-0.061	-0.015	30.999	0.003	0.003	0.000	0.000	0.000	0.000
283	B	306	PRO	0	0.016	0.003	34.356	0.006	0.006	0.000	0.000	0.000	0.000
284	B	307	VAL	0	0.026	0.020	37.361	0.005	0.005	0.000	0.000	0.000	0.000
285	B	308	LEU	0	0.013	0.001	39.489	0.004	0.004	0.000	0.000	0.000	0.000
286	B	309	SER	0	-0.073	-0.018	39.407	0.006	0.006	0.000	0.000	0.000	0.000
287	B	310	CYS	0	0.012	-0.008	41.254	0.002	0.002	0.000	0.000	0.000	0.000
288	B	311	ALA	0	-0.018	-0.005	43.106	0.003	0.003	0.000	0.000	0.000	0.000
289	B	312	GLY	0	-0.026	0.000	44.884	0.002	0.002	0.000	0.000	0.000	0.000
290	B	313	LEU	0	-0.023	-0.008	45.655	0.002	0.002	0.000	0.000	0.000	0.000
291	B	314	PHE	0	-0.045	-0.037	49.614	0.002	0.002	0.000	0.000	0.000	0.000
292	B	315	ALA	0	0.033	0.031	51.604	0.001	0.001	0.000	0.000	0.000	0.000
293	B	316	MET	0	-0.016	-0.012	54.225	0.001	0.001	0.000	0.000	0.000	0.000
294	B	317	ALA	0	-0.018	-0.020	56.499	0.000	0.000	0.000	0.000	0.000	0.000
295	B	318	LEU	0	0.008	0.016	59.848	0.001	0.001	0.000	0.000	0.000	0.000
296	B	319	ALA	0	0.012	0.011	62.995	0.000	0.000	0.000	0.000	0.000	0.000
297	B	320	ASP	-1	-0.905	-0.954	63.029	-0.031	-0.031	0.000	0.000	0.000	0.000
298	B	321	ILE	0	0.006	-0.006	63.565	0.001	0.001	0.000	0.000	0.000	0.000
299	B	322	HIS	0	0.032	0.005	60.024	0.000	0.000	0.000	0.000	0.000	0.000
300	B	323	ASN	0	0.014	0.011	59.338	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	324	ALA	0	0.071	0.039	58.621	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	325	ALA	0	0.013	-0.008	57.224	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	326	LEU	0	-0.074	-0.028	55.696	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	327	ILE	0	-0.005	-0.005	54.038	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	328	VAL	0	-0.004	-0.001	52.656	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	329	ALA	0	-0.026	-0.004	50.410	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	330	ALA	0	-0.026	0.000	48.223	-0.003	-0.003	0.000	0.000	0.000	0.000
308	B	331	GLY	0	0.077	0.023	45.645	0.001	0.001	0.000	0.000	0.000	0.000
309	B	332	ILE	0	-0.015	0.008	42.096	-0.004	-0.004	0.000	0.000	0.000	0.000
310	B	333	PHE	0	-0.016	-0.025	37.853	-0.003	-0.003	0.000	0.000	0.000	0.000
311	B	334	LEU	0	0.002	0.011	39.592	-0.005	-0.005	0.000	0.000	0.000	0.000
312	B	335	ASN	0	-0.056	-0.029	37.629	-0.007	-0.007	0.000	0.000	0.000	0.000
313	B	336	ILE	0	0.020	0.017	34.110	-0.005	-0.005	0.000	0.000	0.000	0.000
314	B	337	GLY	0	-0.012	-0.001	33.620	-0.006	-0.006	0.000	0.000	0.000	0.000
315	B	338	THR	0	-0.035	0.002	31.280	-0.007	-0.007	0.000	0.000	0.000	0.000
316	B	339	ALA	0	0.073	0.028	27.772	0.002	0.002	0.000	0.000	0.000	0.000
317	B	340	LEU	0	-0.057	-0.039	22.396	-0.011	-0.011	0.000	0.000	0.000	0.000
318	B	341	PHE	0	0.036	0.015	24.721	-0.017	-0.017	0.000	0.000	0.000	0.000
319	B	342	TRP	0	0.149	0.078	23.281	-0.012	-0.012	0.000	0.000	0.000	0.000
320	B	343	VAL	0	-0.041	-0.026	18.820	-0.015	-0.015	0.000	0.000	0.000	0.000
321	B	344	LEU	0	0.020	0.005	19.793	-0.026	-0.026	0.000	0.000	0.000	0.000
322	B	345	GLN	0	0.004	0.013	21.558	-0.005	-0.005	0.000	0.000	0.000	0.000
323	B	346	VAL	0	-0.054	-0.014	17.476	-0.007	-0.007	0.000	0.000	0.000	0.000
324	B	347	ILE	0	-0.006	-0.006	14.762	-0.022	-0.022	0.000	0.000	0.000	0.000
325	B	348	MET	0	0.051	0.066	17.984	-0.016	-0.016	0.000	0.000	0.000	0.000
326	B	349	VAL	0	0.003	-0.005	19.696	0.007	0.007	0.000	0.000	0.000	0.000
327	B	350	ALA	0	0.049	0.010	15.066	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	351	ASP	-1	-0.851	-0.943	16.575	-0.395	-0.395	0.000	0.000	0.000	0.000
329	B	352	THR	0	-0.065	-0.046	18.396	0.023	0.023	0.000	0.000	0.000	0.000
330	B	353	VAL	0	0.007	0.018	16.167	0.020	0.020	0.000	0.000	0.000	0.000
331	B	354	ASP	-1	-0.840	-0.923	13.754	-0.593	-0.593	0.000	0.000	0.000	0.000
332	B	355	TYR	0	0.001	-0.015	16.366	0.003	0.003	0.000	0.000	0.000	0.000
333	B	356	GLY	0	-0.033	-0.016	19.197	0.021	0.021	0.000	0.000	0.000	0.000
334	B	357	GLU	-1	-0.901	-0.949	14.465	-0.368	-0.368	0.000	0.000	0.000	0.000
335	B	358	PHE	0	-0.008	0.003	7.963	0.022	0.022	0.000	0.000	0.000	0.000
336	B	359	LYS	1	0.861	0.934	13.133	0.246	0.246	0.000	0.000	0.000	0.000
337	B	360	LEU	0	-0.025	0.003	15.877	0.036	0.036	0.000	0.000	0.000	0.000
338	B	361	ASN	0	-0.108	-0.070	11.320	0.044	0.044	0.000	0.000	0.000	0.000
339	B	362	ILE	0	0.044	0.040	11.420	-0.022	-0.022	0.000	0.000	0.000	0.000
340	B	363	ARG	1	0.808	0.899	9.279	0.531	0.531	0.000	0.000	0.000	0.000
341	B	364	CYS	0	0.023	0.021	10.768	0.133	0.133	0.000	0.000	0.000	0.000
342	B	365	GLU	-1	-0.782	-0.859	13.004	-0.428	-0.428	0.000	0.000	0.000	0.000
343	B	366	SER	0	-0.008	-0.017	15.494	0.016	0.016	0.000	0.000	0.000	0.000
344	B	367	ILE	0	0.019	0.010	19.278	0.005	0.005	0.000	0.000	0.000	0.000
345	B	368	ALA	0	0.025	0.000	22.419	0.007	0.007	0.000	0.000	0.000	0.000
346	B	369	TYR	0	-0.022	-0.051	17.272	0.023	0.023	0.000	0.000	0.000	0.000
347	B	370	SER	0	-0.013	-0.001	23.666	0.003	0.003	0.000	0.000	0.000	0.000
348	B	371	VAL	0	0.004	0.015	25.478	0.007	0.007	0.000	0.000	0.000	0.000
349	B	372	GLN	0	-0.021	-0.002	23.668	0.006	0.006	0.000	0.000	0.000	0.000
350	B	373	THR	0	0.009	0.001	24.935	0.003	0.003	0.000	0.000	0.000	0.000
351	B	374	MET	0	-0.029	0.021	26.930	0.006	0.006	0.000	0.000	0.000	0.000
352	B	375	VAL	0	0.019	0.029	30.680	0.005	0.005	0.000	0.000	0.000	0.000
353	B	376	VAL	0	-0.062	-0.020	29.567	0.006	0.006	0.000	0.000	0.000	0.000
354	B	377	LYS	1	0.954	0.976	32.027	0.092	0.092	0.000	0.000	0.000	0.000
355	B	378	GLY	0	0.053	0.051	35.867	0.005	0.005	0.000	0.000	0.000	0.000
356	B	379	GLY	0	0.031	0.016	36.631	0.003	0.003	0.000	0.000	0.000	0.000
357	B	380	SER	0	-0.022	-0.029	37.535	0.003	0.003	0.000	0.000	0.000	0.000
358	B	381	ALA	0	0.003	0.018	39.292	0.003	0.003	0.000	0.000	0.000	0.000
359	B	382	PHE	0	0.001	-0.014	40.414	0.004	0.004	0.000	0.000	0.000	0.000
360	B	383	ALA	0	0.043	0.010	41.132	0.002	0.002	0.000	0.000	0.000	0.000
361	B	384	ALA	0	-0.018	0.005	43.116	0.002	0.002	0.000	0.000	0.000	0.000
362	B	385	PHE	0	0.019	0.001	45.538	0.003	0.003	0.000	0.000	0.000	0.000
363	B	386	PHE	0	0.001	0.003	44.638	0.001	0.001	0.000	0.000	0.000	0.000
364	B	387	ILE	0	-0.005	-0.006	45.185	0.000	0.000	0.000	0.000	0.000	0.000
365	B	388	ALA	0	0.059	0.036	47.820	0.001	0.001	0.000	0.000	0.000	0.000
366	B	389	LEU	0	-0.034	-0.024	48.351	0.001	0.001	0.000	0.000	0.000	0.000
367	B	390	VAL	0	-0.076	-0.042	46.925	0.001	0.001	0.000	0.000	0.000	0.000
368	B	391	LEU	0	-0.032	-0.018	50.141	0.000	0.000	0.000	0.000	0.000	0.000
369	B	392	GLY	0	-0.036	-0.013	52.701	0.002	0.002	0.000	0.000	0.000	0.000
370	B	393	LEU	0	-0.065	-0.014	52.106	0.001	0.001	0.000	0.000	0.000	0.000
371	B	394	ILE	0	-0.026	-0.012	52.196	0.001	0.001	0.000	0.000	0.000	0.000
372	B	395	GLY	0	0.069	0.022	54.350	-0.001	-0.001	0.000	0.000	0.000	0.000
373	B	396	TYR	0	-0.035	-0.019	57.076	0.001	0.001	0.000	0.000	0.000	0.000
374	B	397	THR	0	-0.007	-0.005	57.185	0.001	0.001	0.000	0.000	0.000	0.000
375	B	398	PRO	0	0.015	0.001	59.087	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	399	ASN	0	-0.061	-0.029	56.574	0.000	0.000	0.000	0.000	0.000	0.000
377	B	400	VAL	0	0.051	0.042	58.515	0.000	0.000	0.000	0.000	0.000	0.000
378	B	401	ALA	0	0.029	0.011	56.210	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	402	GLN	0	0.041	0.019	56.965	0.002	0.002	0.000	0.000	0.000	0.000
380	B	403	SER	0	0.012	-0.008	56.124	-0.002	-0.002	0.000	0.000	0.000	0.000
381	B	404	ALA	0	0.027	0.007	52.343	0.000	0.000	0.000	0.000	0.000	0.000
382	B	405	GLN	0	0.007	0.002	49.269	-0.002	-0.002	0.000	0.000	0.000	0.000
383	B	406	THR	0	-0.036	-0.022	53.804	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	407	LEU	0	-0.041	0.000	54.029	0.000	0.000	0.000	0.000	0.000	0.000
385	B	408	GLN	0	-0.052	-0.029	49.922	0.000	0.000	0.000	0.000	0.000	0.000
386	B	409	GLY	0	0.060	0.045	53.856	0.001	0.001	0.000	0.000	0.000	0.000
387	B	410	MET	0	-0.004	-0.005	50.690	-0.001	-0.001	0.000	0.000	0.000	0.000
388	B	411	GLN	0	-0.010	-0.010	50.558	0.001	0.001	0.000	0.000	0.000	0.000
389	B	412	PHE	0	0.073	0.032	48.872	-0.002	-0.002	0.000	0.000	0.000	0.000
390	B	413	ILE	0	0.052	0.013	47.884	-0.003	-0.003	0.000	0.000	0.000	0.000
391	B	414	MET	0	0.009	0.017	44.427	-0.003	-0.003	0.000	0.000	0.000	0.000
392	B	415	ILE	0	0.020	0.001	43.473	-0.005	-0.005	0.000	0.000	0.000	0.000
393	B	416	VAL	0	-0.004	-0.003	43.532	-0.003	-0.003	0.000	0.000	0.000	0.000
394	B	417	LEU	0	0.047	0.022	41.692	-0.002	-0.002	0.000	0.000	0.000	0.000
395	B	418	PRO	0	0.015	0.038	39.277	-0.005	-0.005	0.000	0.000	0.000	0.000
396	B	419	VAL	0	-0.015	-0.004	39.801	-0.004	-0.004	0.000	0.000	0.000	0.000
397	B	420	LEU	0	0.014	0.024	40.778	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	421	PHE	0	0.014	-0.013	37.113	-0.004	-0.004	0.000	0.000	0.000	0.000
399	B	422	PHE	0	0.007	-0.016	33.314	-0.008	-0.008	0.000	0.000	0.000	0.000
400	B	423	MET	0	-0.050	-0.014	35.682	-0.006	-0.006	0.000	0.000	0.000	0.000
401	B	424	MET	0	-0.065	-0.030	35.439	-0.004	-0.004	0.000	0.000	0.000	0.000
402	B	425	THR	0	-0.037	-0.031	30.889	-0.008	-0.008	0.000	0.000	0.000	0.000
403	B	426	LEU	0	0.028	0.021	31.773	-0.009	-0.009	0.000	0.000	0.000	0.000
404	B	427	VAL	0	0.036	0.005	32.405	-0.008	-0.008	0.000	0.000	0.000	0.000
405	B	428	LEU	0	0.006	0.002	31.549	-0.003	-0.003	0.000	0.000	0.000	0.000
406	B	429	TYR	0	0.027	0.015	24.136	-0.015	-0.015	0.000	0.000	0.000	0.000
407	B	430	PHE	0	-0.016	0.001	28.736	-0.011	-0.011	0.000	0.000	0.000	0.000
408	B	431	ARG	1	0.968	0.987	29.818	0.103	0.103	0.000	0.000	0.000	0.000
409	B	432	TYR	0	0.010	0.000	26.722	-0.005	-0.005	0.000	0.000	0.000	0.000
410	B	433	TYR	0	0.008	0.027	21.387	0.004	0.004	0.000	0.000	0.000	0.000
411	B	434	ARG	1	0.851	0.913	22.307	0.220	0.220	0.000	0.000	0.000	0.000
412	B	435	LEU	0	0.042	0.030	19.076	-0.007	-0.007	0.000	0.000	0.000	0.000
413	B	436	ASN	0	-0.003	0.003	17.933	-0.025	-0.025	0.000	0.000	0.000	0.000
414	B	437	GLY	0	0.026	0.003	17.485	0.038	0.038	0.000	0.000	0.000	0.000
415	B	438	ASP	-1	-0.914	-0.958	15.724	-0.281	-0.281	0.000	0.000	0.000	0.000
416	B	439	MET	0	-0.016	-0.006	15.593	0.009	0.009	0.000	0.000	0.000	0.000
417	B	440	LEU	0	0.085	0.031	16.651	0.005	0.005	0.000	0.000	0.000	0.000
418	B	441	ARG	1	0.846	0.898	8.743	0.590	0.590	0.000	0.000	0.000	0.000
419	B	442	LYS	1	0.894	0.955	14.951	0.174	0.174	0.000	0.000	0.000	0.000
420	B	443	ILE	0	0.035	0.009	16.518	0.018	0.018	0.000	0.000	0.000	0.000
421	B	444	GLN	0	0.007	0.012	16.903	0.013	0.013	0.000	0.000	0.000	0.000
422	B	445	ILE	0	-0.005	-0.022	13.435	0.006	0.006	0.000	0.000	0.000	0.000
423	B	446	HIS	0	-0.046	-0.027	18.078	-0.009	-0.009	0.000	0.000	0.000	0.000
424	B	447	LEU	0	-0.048	-0.011	21.338	0.006	0.006	0.000	0.000	0.000	0.000
425	B	448	LEU	0	-0.045	-0.017	18.666	0.010	0.010	0.000	0.000	0.000	0.000
426	B	449	ASP	-1	-0.899	-0.930	21.826	-0.115	-0.115	0.000	0.000	0.000	0.000

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