FMO DATABASE

FMODB ID: 22K4R

Calculation Name: 4M64-B-Xray322

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	429
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7393525.23769
FMO2-HF: Nuclear repulsion	7226648.148409
FMO2-HF: Total energy	-166877.089281
FMO2-MP2: Total energy	-167359.826858

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.
-6.717	-0.55	2.007	-2.455	-5.719	-0.003

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 : 0.042 / q_NPA : 0.004

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	0.097	0.055	2.739	-3.128	-0.056	0.466	-1.227	-2.311	0.001
4	B	4	SER	0	0.068	0.023	3.009	-0.727	0.068	0.073	-0.189	-0.679	0.000
5	B	5	MET	0	0.002	0.029	4.670	0.135	0.329	0.000	-0.022	-0.171	0.000
6	B	6	THR	0	0.021	-0.003	6.717	0.170	0.170	0.000	0.000	0.000	0.000
7	B	7	THR	0	-0.033	-0.040	7.358	-0.053	-0.053	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.937	1.005	8.885	0.211	0.211	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.056	0.018	10.671	0.011	0.011	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.039	-0.021	12.089	0.005	0.005	0.000	0.000	0.000	0.000
11	B	11	TYR	0	-0.037	-0.029	12.643	-0.021	-0.021	0.000	0.000	0.000	0.000
12	B	12	GLY	0	0.013	-0.006	14.264	-0.018	-0.018	0.000	0.000	0.000	0.000
13	B	13	PHE	0	0.060	0.009	16.431	-0.001	-0.001	0.000	0.000	0.000	0.000
14	B	14	GLY	0	-0.004	0.049	17.046	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	15	ALA	0	-0.050	-0.026	18.517	-0.012	-0.012	0.000	0.000	0.000	0.000
16	B	16	PHE	0	0.049	0.032	20.318	-0.004	-0.004	0.000	0.000	0.000	0.000
17	B	17	GLY	0	0.017	-0.034	21.982	0.001	0.001	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.835	0.923	20.543	0.051	0.051	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.817	-0.939	24.169	0.015	0.015	0.000	0.000	0.000	0.000
20	B	20	PHE	0	0.042	0.042	26.151	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	21	ALA	0	-0.038	-0.024	27.496	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	22	ILE	0	-0.032	0.005	27.113	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.017	-0.021	29.702	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	24	ILE	0	-0.019	-0.009	31.308	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	25	VAL	0	0.009	0.001	32.432	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	TYR	0	-0.019	-0.004	33.068	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	27	MET	0	-0.010	-0.008	35.353	0.000	0.000	0.000	0.000	0.000	0.000
28	B	28	TYR	0	-0.008	-0.021	37.717	0.002	0.002	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.017	-0.001	37.779	0.000	0.000	0.000	0.000	0.000	0.000
30	B	30	MET	0	0.016	0.010	40.827	0.000	0.000	0.000	0.000	0.000	0.000
31	B	31	TYR	0	-0.031	-0.007	43.398	0.001	0.001	0.000	0.000	0.000	0.000
32	B	32	TYR	0	-0.051	0.026	39.959	0.002	0.002	0.000	0.000	0.000	0.000
33	B	33	TYR	0	0.053	0.043	38.398	0.000	0.000	0.000	0.000	0.000	0.000
34	B	34	THR	0	0.015	-0.002	45.247	0.000	0.000	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.886	-0.959	48.141	-0.003	-0.003	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.092	0.082	49.998	0.000	0.000	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.047	-0.017	51.107	0.000	0.000	0.000	0.000	0.000	0.000
38	B	38	GLY	0	0.009	0.007	51.951	0.000	0.000	0.000	0.000	0.000	0.000
39	B	39	LEU	0	-0.010	-0.036	52.277	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	40	SER	0	-0.005	-0.042	48.436	0.000	0.000	0.000	0.000	0.000	0.000
41	B	41	VAL	0	-0.010	0.047	49.156	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.006	-0.014	48.901	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	43	LEU	0	-0.007	-0.003	42.774	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	44	VAL	0	-0.004	0.008	42.763	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.017	0.006	43.867	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	THR	0	0.002	-0.003	45.259	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	LEU	0	0.033	0.035	37.969	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	48	PHE	0	0.068	0.006	37.525	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.036	-0.001	40.443	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	50	VAL	0	0.064	0.014	38.363	-0.003	-0.003	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.054	-0.013	36.627	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	52	ARG	1	0.895	0.965	37.159	0.037	0.037	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.045	-0.015	39.329	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	54	TRP	0	-0.040	-0.004	33.108	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.925	-0.968	34.558	-0.065	-0.065	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.061	-0.016	35.673	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	57	ILE	0	-0.058	-0.021	34.809	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	58	ASN	0	-0.013	-0.022	28.564	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	59	ASP	-1	-0.778	-0.932	30.274	-0.097	-0.097	0.000	0.000	0.000	0.000
60	B	60	PRO	0	-0.016	-0.018	28.996	-0.010	-0.010	0.000	0.000	0.000	0.000
61	B	61	ILE	0	-0.013	0.007	28.317	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	62	MET	0	0.023	0.033	23.901	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	63	GLY	0	-0.039	-0.042	22.778	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	64	TRP	0	0.004	-0.003	22.955	-0.020	-0.020	0.000	0.000	0.000	0.000
65	B	65	ILE	0	0.011	0.012	23.346	-0.012	-0.012	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.035	-0.027	17.550	0.005	0.005	0.000	0.000	0.000	0.000
67	B	67	ASN	0	0.016	0.012	18.494	-0.046	-0.046	0.000	0.000	0.000	0.000
68	B	68	ALA	0	-0.011	-0.009	19.760	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	THR	0	-0.026	-0.003	23.007	0.011	0.011	0.000	0.000	0.000	0.000
70	B	70	ARG	1	0.945	0.972	19.189	0.140	0.140	0.000	0.000	0.000	0.000
71	B	71	SER	0	0.017	0.007	16.027	-0.018	-0.018	0.000	0.000	0.000	0.000
72	B	72	ARG	1	1.051	1.021	15.169	0.346	0.346	0.000	0.000	0.000	0.000
73	B	73	TRP	0	-0.046	-0.026	8.518	0.130	0.130	0.000	0.000	0.000	0.000
74	B	74	GLY	0	0.016	0.018	12.187	0.019	0.019	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.917	0.964	9.021	0.259	0.259	0.000	0.000	0.000	0.000
76	B	76	PHE	0	0.059	-0.006	13.465	0.051	0.051	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.968	0.953	12.986	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	78	PRO	0	-0.043	-0.054	14.781	0.023	0.023	0.000	0.000	0.000	0.000
79	B	79	TRP	0	0.072	0.057	17.489	0.007	0.007	0.000	0.000	0.000	0.000
80	B	80	ILE	0	0.003	0.004	14.955	0.002	0.002	0.000	0.000	0.000	0.000
81	B	81	LEU	0	0.002	0.012	17.417	0.012	0.012	0.000	0.000	0.000	0.000
82	B	82	ILE	0	-0.046	-0.002	19.144	0.006	0.006	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.088	0.057	21.925	0.003	0.003	0.000	0.000	0.000	0.000
84	B	84	THR	0	0.018	0.029	20.390	0.008	0.008	0.000	0.000	0.000	0.000
85	B	85	LEU	0	0.024	-0.004	22.660	0.006	0.006	0.000	0.000	0.000	0.000
86	B	86	THR	0	0.071	0.008	25.101	0.002	0.002	0.000	0.000	0.000	0.000
87	B	87	ASN	0	0.025	0.004	26.594	-0.004	-0.004	0.000	0.000	0.000	0.000
88	B	88	SER	0	-0.018	-0.005	27.251	0.002	0.002	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.021	-0.009	28.394	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.027	-0.003	30.799	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	91	LEU	0	0.029	0.021	31.135	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	PHE	0	0.001	0.000	31.794	0.004	0.004	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.044	-0.026	34.906	0.000	0.000	0.000	0.000	0.000	0.000
94	B	94	LEU	0	-0.038	-0.028	35.975	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	PHE	0	0.021	0.011	37.483	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	SER	0	-0.017	0.006	39.392	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	ALA	0	-0.015	-0.018	41.410	0.000	0.000	0.000	0.000	0.000	0.000
98	B	98	HIS	0	0.015	0.012	41.078	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	99	LEU	0	-0.040	0.019	44.309	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	PHE	0	-0.043	-0.016	45.929	0.001	0.001	0.000	0.000	0.000	0.000
101	B	101	GLU	-1	-0.912	-0.977	48.178	-0.010	-0.010	0.000	0.000	0.000	0.000
102	B	102	GLY	0	-0.015	0.006	50.258	0.000	0.000	0.000	0.000	0.000	0.000
103	B	103	THR	0	-0.058	-0.026	53.599	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	ALA	0	0.015	-0.005	53.866	0.000	0.000	0.000	0.000	0.000	0.000
105	B	105	GLN	0	0.009	0.004	51.513	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	106	VAL	0	0.036	0.038	46.000	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	107	VAL	0	-0.033	-0.012	46.514	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	108	PHE	0	0.024	0.006	42.168	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	VAL	0	-0.021	-0.001	39.641	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	110	CYS	0	0.031	-0.015	39.423	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	111	VAL	0	0.021	0.013	36.794	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	112	THR	0	0.034	0.014	34.638	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	113	TYR	0	0.065	0.041	34.304	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	ILE	0	0.041	0.008	33.701	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.017	-0.002	29.578	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	116	TRP	0	-0.004	0.014	30.237	0.000	0.000	0.000	0.000	0.000	0.000
117	B	117	GLY	0	0.057	0.009	30.246	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	118	MET	0	-0.021	0.028	26.668	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	119	THR	0	-0.189	-0.133	24.916	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	120	TYR	0	0.026	0.001	25.710	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	121	THR	0	0.051	0.020	27.181	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	122	ILE	0	-0.051	-0.022	22.020	-0.014	-0.014	0.000	0.000	0.000	0.000
123	B	123	MET	0	-0.091	-0.052	22.200	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	124	ASP	-1	-0.858	-0.928	22.656	-0.082	-0.082	0.000	0.000	0.000	0.000
125	B	125	ILE	0	-0.008	-0.025	19.678	-0.009	-0.009	0.000	0.000	0.000	0.000
126	B	126	PRO	0	-0.012	0.019	18.051	-0.024	-0.024	0.000	0.000	0.000	0.000
127	B	127	PHE	0	-0.004	-0.024	16.284	-0.021	-0.021	0.000	0.000	0.000	0.000
128	B	128	TRP	0	0.029	0.026	15.667	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	129	SER	0	0.040	0.025	14.975	-0.010	-0.010	0.000	0.000	0.000	0.000
130	B	130	LEU	0	-0.051	0.000	11.097	-0.079	-0.079	0.000	0.000	0.000	0.000
131	B	131	VAL	0	0.059	0.007	8.107	-0.045	-0.045	0.000	0.000	0.000	0.000
132	B	132	PRO	0	-0.074	-0.036	8.808	-0.168	-0.168	0.000	0.000	0.000	0.000
133	B	133	THR	0	0.000	-0.017	10.208	-0.073	-0.073	0.000	0.000	0.000	0.000
134	B	134	ILE	0	-0.041	0.002	3.681	-0.257	-0.027	0.003	-0.036	-0.198	0.000
135	B	135	THR	0	-0.019	-0.002	4.604	-0.848	-0.758	0.000	-0.006	-0.084	0.000
136	B	136	LEU	0	0.078	0.041	5.453	0.231	0.231	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.860	-0.917	7.329	0.376	0.376	0.000	0.000	0.000	0.000
138	B	138	LYS	1	0.864	0.941	9.775	0.494	0.494	0.000	0.000	0.000	0.000
139	B	139	ARG	1	0.966	0.982	13.172	0.043	0.043	0.000	0.000	0.000	0.000
140	B	140	GLU	-1	-0.895	-0.961	11.286	0.215	0.215	0.000	0.000	0.000	0.000
141	B	141	ARG	1	0.865	0.971	10.470	0.412	0.412	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.825	-0.969	11.458	-0.144	-0.144	0.000	0.000	0.000	0.000
143	B	143	GLN	0	0.002	0.001	13.302	0.017	0.017	0.000	0.000	0.000	0.000
144	B	144	LEU	0	-0.006	-0.017	9.961	0.022	0.022	0.000	0.000	0.000	0.000
145	B	145	VAL	0	-0.069	-0.014	13.115	-0.021	-0.021	0.000	0.000	0.000	0.000
146	B	146	PRO	0	-0.031	-0.029	14.388	0.003	0.003	0.000	0.000	0.000	0.000
147	B	147	PHE	0	0.001	0.022	14.392	0.010	0.010	0.000	0.000	0.000	0.000
148	B	148	PRO	0	0.012	0.004	13.954	0.013	0.013	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.873	0.942	16.936	0.066	0.066	0.000	0.000	0.000	0.000
150	B	150	PHE	0	0.045	0.033	19.806	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	PHE	0	-0.053	-0.022	19.821	0.002	0.002	0.000	0.000	0.000	0.000
152	B	152	ALA	0	0.016	0.013	21.083	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	153	SER	0	-0.061	-0.025	22.906	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	154	LEU	0	0.020	0.002	26.175	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	155	ALA	0	0.048	0.042	27.957	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	GLY	0	0.006	0.018	29.783	0.000	0.000	0.000	0.000	0.000	0.000
157	B	157	PHE	0	0.054	0.018	32.404	0.000	0.000	0.000	0.000	0.000	0.000
158	B	158	VAL	0	-0.005	0.002	32.183	0.001	0.001	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.036	-0.045	32.433	0.003	0.003	0.000	0.000	0.000	0.000
160	B	160	ALA	0	0.008	-0.011	35.226	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	GLY	0	-0.033	0.001	37.594	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	162	ILE	0	-0.001	-0.007	38.455	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	THR	0	-0.019	-0.015	36.161	0.001	0.001	0.000	0.000	0.000	0.000
164	B	164	LEU	0	0.041	0.032	39.327	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	PRO	0	0.012	-0.001	41.513	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	166	PHE	0	-0.022	-0.003	41.365	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	VAL	0	0.021	0.009	41.817	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	SER	0	-0.039	-0.018	43.802	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	169	TYR	0	-0.028	-0.002	46.841	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	170	VAL	0	-0.038	-0.016	44.691	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	GLY	0	-0.043	-0.012	47.305	0.000	0.000	0.000	0.000	0.000	0.000
172	B	172	GLY	0	0.013	0.009	47.953	0.000	0.000	0.000	0.000	0.000	0.000
173	B	173	ALA	0	-0.017	-0.008	50.972	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.877	-0.928	49.432	0.002	0.002	0.000	0.000	0.000	0.000
175	B	175	ARG	1	0.877	0.923	46.335	0.000	0.000	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.003	-0.049	44.403	0.001	0.001	0.000	0.000	0.000	0.000
177	B	177	PHE	0	0.030	-0.009	43.513	0.001	0.001	0.000	0.000	0.000	0.000
178	B	178	GLY	0	0.030	0.016	43.629	0.002	0.002	0.000	0.000	0.000	0.000
179	B	179	PHE	0	0.022	0.004	37.003	0.003	0.003	0.000	0.000	0.000	0.000
180	B	180	GLN	0	0.005	-0.025	39.169	0.002	0.002	0.000	0.000	0.000	0.000
181	B	181	MET	0	0.018	0.017	38.199	0.001	0.001	0.000	0.000	0.000	0.000
182	B	182	PHE	0	0.026	-0.004	36.076	0.003	0.003	0.000	0.000	0.000	0.000
183	B	183	THR	0	0.002	0.002	34.800	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	LEU	0	0.000	0.009	33.968	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	VAL	0	-0.006	-0.014	31.873	0.003	0.003	0.000	0.000	0.000	0.000
186	B	186	LEU	0	-0.013	0.011	29.950	0.004	0.004	0.000	0.000	0.000	0.000
187	B	187	ILE	0	0.024	0.018	28.720	0.002	0.002	0.000	0.000	0.000	0.000
188	B	188	ALA	0	0.054	0.039	27.818	0.006	0.006	0.000	0.000	0.000	0.000
189	B	189	PHE	0	-0.055	-0.043	26.892	0.010	0.010	0.000	0.000	0.000	0.000
190	B	190	PHE	0	-0.054	0.025	22.734	0.000	0.000	0.000	0.000	0.000	0.000
191	B	191	ILE	0	-0.088	-0.048	23.664	0.002	0.002	0.000	0.000	0.000	0.000
192	B	192	ALA	0	-0.026	-0.003	23.408	0.010	0.010	0.000	0.000	0.000	0.000
193	B	193	SER	0	-0.080	-0.101	20.319	0.014	0.014	0.000	0.000	0.000	0.000
194	B	194	THR	0	0.044	0.010	18.905	0.007	0.007	0.000	0.000	0.000	0.000
195	B	195	ILE	0	0.008	0.002	18.536	0.015	0.015	0.000	0.000	0.000	0.000
196	B	196	VAL	0	-0.014	0.000	14.720	0.027	0.027	0.000	0.000	0.000	0.000
197	B	197	THR	0	-0.031	-0.017	14.091	0.034	0.034	0.000	0.000	0.000	0.000
198	B	198	LEU	0	-0.060	-0.026	14.082	0.016	0.016	0.000	0.000	0.000	0.000
199	B	199	ARG	1	0.947	0.967	12.664	-0.358	-0.358	0.000	0.000	0.000	0.000
200	B	200	ASN	0	0.028	0.005	8.043	0.065	0.065	0.000	0.000	0.000	0.000
201	B	201	VAL	0	-0.013	0.059	9.102	0.104	0.104	0.000	0.000	0.000	0.000
202	B	202	HIS	0	-0.026	-0.025	9.534	-0.126	-0.126	0.000	0.000	0.000	0.000
203	B	203	GLU	-1	-0.864	-0.947	6.225	0.905	0.905	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.033	-0.003	3.826	-0.751	-0.238	0.018	-0.103	-0.428	0.000
205	B	205	TYR	0	0.045	-0.004	4.181	-0.062	0.535	0.087	-0.204	-0.480	-0.001
206	B	206	SER	0	-0.033	0.002	6.671	-0.321	-0.321	0.000	0.000	0.000	0.000
207	B	207	SER	0	-0.033	-0.022	2.290	-0.816	-0.291	1.360	-0.649	-1.236	-0.003
208	B	208	ASP	-1	-0.860	-0.917	4.280	-2.886	-2.735	0.000	-0.019	-0.132	0.000
209	B	209	ASN	0	-0.038	-0.009	6.467	0.407	0.407	0.000	0.000	0.000	0.000
210	B	210	NME	0	-0.025	0.004	9.514	0.161	0.161	0.000	0.000	0.000	0.000
211	B	232	ACE	0	0.063	0.006	25.218	0.003	0.003	0.000	0.000	0.000	0.000
212	B	233	LEU	0	-0.041	0.023	22.690	-0.013	-0.013	0.000	0.000	0.000	0.000
213	B	234	SER	0	0.087	0.027	25.526	0.007	0.007	0.000	0.000	0.000	0.000
214	B	235	CYS	0	-0.045	-0.001	27.928	0.002	0.002	0.000	0.000	0.000	0.000
215	B	236	LEU	0	0.043	-0.014	23.511	0.007	0.007	0.000	0.000	0.000	0.000
216	B	237	LEU	0	0.012	0.037	26.565	0.008	0.008	0.000	0.000	0.000	0.000
217	B	238	GLY	0	0.053	0.018	29.153	0.007	0.007	0.000	0.000	0.000	0.000
218	B	239	MET	0	-0.054	-0.014	28.623	0.005	0.005	0.000	0.000	0.000	0.000
219	B	240	ALA	0	-0.027	-0.019	27.275	0.006	0.006	0.000	0.000	0.000	0.000
220	B	241	LEU	0	0.004	0.021	29.116	0.008	0.008	0.000	0.000	0.000	0.000
221	B	242	ALA	0	0.044	0.022	32.080	0.006	0.006	0.000	0.000	0.000	0.000
222	B	243	TYR	0	0.003	0.000	28.067	0.008	0.008	0.000	0.000	0.000	0.000
223	B	244	ASN	0	-0.006	-0.028	28.270	0.007	0.007	0.000	0.000	0.000	0.000
224	B	245	ILE	0	0.049	0.027	32.003	0.006	0.006	0.000	0.000	0.000	0.000
225	B	246	ALA	0	0.005	-0.010	35.134	0.005	0.005	0.000	0.000	0.000	0.000
226	B	247	SER	0	-0.132	-0.059	31.496	0.003	0.003	0.000	0.000	0.000	0.000
227	B	248	ASN	0	-0.100	-0.059	33.111	0.002	0.002	0.000	0.000	0.000	0.000
228	B	249	ILE	0	0.021	0.026	36.158	0.003	0.003	0.000	0.000	0.000	0.000
229	B	250	ILE	0	0.012	0.020	37.309	0.002	0.002	0.000	0.000	0.000	0.000
230	B	251	ASN	0	-0.044	-0.034	35.454	0.005	0.005	0.000	0.000	0.000	0.000
231	B	252	GLY	0	0.015	0.018	38.514	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	253	PHE	0	0.033	0.002	41.279	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	254	ALA	0	-0.008	-0.007	44.029	0.000	0.000	0.000	0.000	0.000	0.000
234	B	255	ILE	0	0.045	0.020	45.229	0.001	0.001	0.000	0.000	0.000	0.000
235	B	256	TYR	0	0.040	0.015	48.735	0.001	0.001	0.000	0.000	0.000	0.000
236	B	257	TYR	0	-0.017	-0.011	50.321	0.000	0.000	0.000	0.000	0.000	0.000
237	B	258	PHE	0	-0.009	-0.019	50.234	0.000	0.000	0.000	0.000	0.000	0.000
238	B	259	THR	0	-0.004	0.004	52.949	0.001	0.001	0.000	0.000	0.000	0.000
239	B	260	TYR	0	-0.079	-0.020	55.178	0.000	0.000	0.000	0.000	0.000	0.000
240	B	261	VAL	0	-0.033	-0.002	57.035	0.000	0.000	0.000	0.000	0.000	0.000
241	B	262	ILE	0	-0.011	-0.016	59.136	0.000	0.000	0.000	0.000	0.000	0.000
242	B	263	GLY	0	-0.039	-0.011	59.462	0.000	0.000	0.000	0.000	0.000	0.000
243	B	264	ASP	-1	-0.859	-0.926	56.929	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	265	ALA	0	-0.071	-0.041	52.571	0.001	0.001	0.000	0.000	0.000	0.000
245	B	266	ASP	-1	-0.825	-0.899	51.537	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	267	LEU	0	-0.051	-0.056	51.346	0.001	0.001	0.000	0.000	0.000	0.000
247	B	268	PHE	0	-0.037	-0.013	46.752	0.001	0.001	0.000	0.000	0.000	0.000
248	B	269	PRO	0	-0.010	-0.010	45.716	0.001	0.001	0.000	0.000	0.000	0.000
249	B	270	TYR	0	0.015	0.027	42.827	0.000	0.000	0.000	0.000	0.000	0.000
250	B	271	TYR	0	0.077	0.013	43.423	0.001	0.001	0.000	0.000	0.000	0.000
251	B	272	LEU	0	-0.035	-0.011	41.056	0.000	0.000	0.000	0.000	0.000	0.000
252	B	273	SER	0	0.014	0.001	39.225	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	274	TYR	0	0.004	-0.002	38.388	0.002	0.002	0.000	0.000	0.000	0.000
254	B	275	ALA	0	0.034	0.016	37.865	0.002	0.002	0.000	0.000	0.000	0.000
255	B	276	GLY	0	0.046	0.010	34.548	0.000	0.000	0.000	0.000	0.000	0.000
256	B	277	ALA	0	-0.013	0.002	33.620	0.002	0.002	0.000	0.000	0.000	0.000
257	B	278	ALA	0	0.051	0.018	33.809	0.004	0.004	0.000	0.000	0.000	0.000
258	B	279	ASN	0	0.033	0.043	30.316	0.003	0.003	0.000	0.000	0.000	0.000
259	B	280	LEU	0	-0.009	0.023	28.259	0.000	0.000	0.000	0.000	0.000	0.000
260	B	281	LEU	0	0.007	-0.020	28.378	0.004	0.004	0.000	0.000	0.000	0.000
261	B	282	THR	0	-0.040	-0.063	28.991	0.002	0.002	0.000	0.000	0.000	0.000
262	B	283	LEU	0	0.041	0.017	23.658	-0.004	-0.004	0.000	0.000	0.000	0.000
263	B	284	ILE	0	-0.118	-0.035	23.870	0.000	0.000	0.000	0.000	0.000	0.000
264	B	285	VAL	0	-0.004	-0.002	25.444	0.008	0.008	0.000	0.000	0.000	0.000
265	B	286	PHE	0	0.047	0.007	24.268	0.002	0.002	0.000	0.000	0.000	0.000
266	B	287	PRO	0	-0.003	-0.005	19.616	-0.005	-0.005	0.000	0.000	0.000	0.000
267	B	288	ARG	1	0.907	0.969	21.574	-0.072	-0.072	0.000	0.000	0.000	0.000
268	B	289	LEU	0	0.019	0.006	24.128	0.003	0.003	0.000	0.000	0.000	0.000
269	B	290	VAL	0	-0.002	0.000	20.787	-0.009	-0.009	0.000	0.000	0.000	0.000
270	B	291	LYS	1	0.985	0.995	19.465	-0.114	-0.114	0.000	0.000	0.000	0.000
271	B	292	MET	0	-0.025	-0.004	20.621	0.008	0.008	0.000	0.000	0.000	0.000
272	B	293	LEU	0	-0.036	-0.013	22.484	-0.006	-0.006	0.000	0.000	0.000	0.000
273	B	294	SER	0	-0.016	-0.008	21.294	-0.008	-0.008	0.000	0.000	0.000	0.000
274	B	295	ARG	1	0.972	0.984	17.864	0.053	0.053	0.000	0.000	0.000	0.000
275	B	296	ARG	1	0.889	0.910	22.086	0.115	0.115	0.000	0.000	0.000	0.000
276	B	297	ILE	0	0.006	0.007	23.996	0.002	0.002	0.000	0.000	0.000	0.000
277	B	298	LEU	0	0.008	0.009	24.711	0.004	0.004	0.000	0.000	0.000	0.000
278	B	299	TRP	0	0.020	-0.021	24.469	0.000	0.000	0.000	0.000	0.000	0.000
279	B	300	ALA	0	-0.007	0.002	26.904	0.002	0.002	0.000	0.000	0.000	0.000
280	B	301	GLY	0	0.023	0.025	29.639	0.004	0.004	0.000	0.000	0.000	0.000
281	B	302	ALA	0	-0.017	-0.056	28.458	0.003	0.003	0.000	0.000	0.000	0.000
282	B	303	SER	0	-0.042	-0.054	30.295	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	304	VAL	0	-0.028	0.004	32.310	0.001	0.001	0.000	0.000	0.000	0.000
284	B	305	MET	0	-0.045	0.005	30.358	0.000	0.000	0.000	0.000	0.000	0.000
285	B	306	PRO	0	0.029	0.013	34.232	0.003	0.003	0.000	0.000	0.000	0.000
286	B	307	VAL	0	0.021	0.023	37.505	0.002	0.002	0.000	0.000	0.000	0.000
287	B	308	LEU	0	0.023	-0.002	39.146	0.001	0.001	0.000	0.000	0.000	0.000
288	B	309	SER	0	-0.078	-0.017	39.286	0.002	0.002	0.000	0.000	0.000	0.000
289	B	310	CYS	0	0.013	0.015	41.158	0.001	0.001	0.000	0.000	0.000	0.000
290	B	311	ALA	0	-0.029	-0.032	43.024	0.000	0.000	0.000	0.000	0.000	0.000
291	B	312	GLY	0	-0.020	0.002	44.801	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	313	LEU	0	-0.025	-0.010	45.294	0.002	0.002	0.000	0.000	0.000	0.000
293	B	314	PHE	0	-0.037	-0.026	49.530	0.001	0.001	0.000	0.000	0.000	0.000
294	B	315	ALA	0	0.025	0.023	51.527	0.001	0.001	0.000	0.000	0.000	0.000
295	B	316	MET	0	-0.013	-0.007	53.746	0.001	0.001	0.000	0.000	0.000	0.000
296	B	317	ALA	0	-0.027	-0.035	56.410	0.000	0.000	0.000	0.000	0.000	0.000
297	B	318	LEU	0	0.007	0.024	59.766	0.000	0.000	0.000	0.000	0.000	0.000
298	B	319	ALA	0	0.009	0.008	62.893	0.000	0.000	0.000	0.000	0.000	0.000
299	B	320	ASP	-1	-0.875	-0.952	62.641	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	321	ILE	0	-0.001	0.002	63.424	0.000	0.000	0.000	0.000	0.000	0.000
301	B	322	HIS	0	0.023	-0.003	59.777	0.001	0.001	0.000	0.000	0.000	0.000
302	B	323	ASN	0	0.004	0.016	59.230	0.000	0.000	0.000	0.000	0.000	0.000
303	B	324	ALA	0	0.070	0.035	58.489	0.000	0.000	0.000	0.000	0.000	0.000
304	B	325	ALA	0	0.013	-0.010	57.057	0.000	0.000	0.000	0.000	0.000	0.000
305	B	326	LEU	0	-0.073	-0.032	55.230	0.000	0.000	0.000	0.000	0.000	0.000
306	B	327	ILE	0	-0.008	-0.002	53.895	0.000	0.000	0.000	0.000	0.000	0.000
307	B	328	VAL	0	-0.004	0.002	52.357	0.000	0.000	0.000	0.000	0.000	0.000
308	B	329	ALA	0	-0.029	-0.004	50.145	0.000	0.000	0.000	0.000	0.000	0.000
309	B	330	ALA	0	-0.029	0.000	48.086	0.000	0.000	0.000	0.000	0.000	0.000
310	B	331	GLY	0	0.069	0.019	45.526	0.000	0.000	0.000	0.000	0.000	0.000
311	B	332	ILE	0	-0.009	0.014	41.389	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	333	PHE	0	-0.021	-0.026	37.093	0.000	0.000	0.000	0.000	0.000	0.000
313	B	334	LEU	0	0.009	0.011	39.442	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	335	ASN	0	-0.063	-0.037	37.248	-0.002	-0.002	0.000	0.000	0.000	0.000
315	B	336	ILE	0	0.016	0.026	33.989	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	337	GLY	0	-0.017	-0.008	33.487	-0.002	-0.002	0.000	0.000	0.000	0.000
317	B	338	THR	0	-0.009	0.015	31.214	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	339	ALA	0	0.076	0.031	27.557	0.001	0.001	0.000	0.000	0.000	0.000
319	B	340	LEU	0	-0.072	-0.044	22.755	-0.007	-0.007	0.000	0.000	0.000	0.000
320	B	341	PHE	0	0.033	0.025	24.627	-0.010	-0.010	0.000	0.000	0.000	0.000
321	B	342	TRP	0	0.107	0.040	23.222	-0.006	-0.006	0.000	0.000	0.000	0.000
322	B	343	VAL	0	-0.031	-0.015	18.763	-0.013	-0.013	0.000	0.000	0.000	0.000
323	B	344	LEU	0	0.021	0.010	19.752	-0.017	-0.017	0.000	0.000	0.000	0.000
324	B	345	GLN	0	0.014	0.034	21.518	-0.012	-0.012	0.000	0.000	0.000	0.000
325	B	346	VAL	0	-0.027	-0.001	17.570	-0.013	-0.013	0.000	0.000	0.000	0.000
326	B	347	ILE	0	-0.013	-0.007	15.118	-0.026	-0.026	0.000	0.000	0.000	0.000
327	B	348	MET	0	0.014	0.048	18.008	-0.020	-0.020	0.000	0.000	0.000	0.000
328	B	349	VAL	0	-0.004	-0.008	19.911	-0.006	-0.006	0.000	0.000	0.000	0.000
329	B	350	ALA	0	0.049	0.009	15.177	-0.016	-0.016	0.000	0.000	0.000	0.000
330	B	351	ASP	-1	-0.798	-0.940	16.674	-0.243	-0.243	0.000	0.000	0.000	0.000
331	B	352	THR	0	-0.081	-0.188	18.453	0.011	0.011	0.000	0.000	0.000	0.000
332	B	353	VAL	0	0.007	0.007	16.662	0.006	0.006	0.000	0.000	0.000	0.000
333	B	354	ASP	-1	-0.892	-0.937	14.049	-0.425	-0.425	0.000	0.000	0.000	0.000
334	B	355	TYR	0	-0.019	-0.015	16.464	-0.007	-0.007	0.000	0.000	0.000	0.000
335	B	356	GLY	0	-0.024	-0.017	19.291	0.010	0.010	0.000	0.000	0.000	0.000
336	B	357	GLU	-1	-0.901	-0.944	14.410	-0.507	-0.507	0.000	0.000	0.000	0.000
337	B	358	PHE	0	-0.025	-0.004	8.374	-0.005	-0.005	0.000	0.000	0.000	0.000
338	B	359	LYS	1	0.876	0.928	13.246	0.196	0.196	0.000	0.000	0.000	0.000
339	B	360	LEU	0	-0.017	0.006	15.978	0.033	0.033	0.000	0.000	0.000	0.000
340	B	361	ASN	0	-0.094	-0.062	11.155	0.074	0.074	0.000	0.000	0.000	0.000
341	B	362	ILE	0	0.030	0.029	11.140	-0.164	-0.164	0.000	0.000	0.000	0.000
342	B	363	ARG	1	0.837	0.918	9.941	0.594	0.594	0.000	0.000	0.000	0.000
343	B	364	CYS	0	0.013	0.014	10.897	0.180	0.180	0.000	0.000	0.000	0.000
344	B	365	GLU	-1	-0.811	-0.882	13.298	-0.437	-0.437	0.000	0.000	0.000	0.000
345	B	366	SER	0	-0.019	-0.021	15.909	0.031	0.031	0.000	0.000	0.000	0.000
346	B	367	ILE	0	0.042	0.023	19.708	0.004	0.004	0.000	0.000	0.000	0.000
347	B	368	ALA	0	0.031	-0.003	22.920	0.010	0.010	0.000	0.000	0.000	0.000
348	B	369	TYR	0	-0.012	-0.033	17.634	0.030	0.030	0.000	0.000	0.000	0.000
349	B	370	SER	0	-0.038	-0.014	23.706	0.011	0.011	0.000	0.000	0.000	0.000
350	B	371	VAL	0	0.055	0.033	25.641	0.009	0.009	0.000	0.000	0.000	0.000
351	B	372	GLN	0	-0.024	-0.011	24.068	0.011	0.011	0.000	0.000	0.000	0.000
352	B	373	THR	0	-0.026	-0.002	24.657	0.005	0.005	0.000	0.000	0.000	0.000
353	B	374	MET	0	-0.026	0.026	27.399	0.007	0.007	0.000	0.000	0.000	0.000
354	B	375	VAL	0	0.023	0.035	30.718	0.007	0.007	0.000	0.000	0.000	0.000
355	B	376	VAL	0	-0.051	-0.011	29.565	0.007	0.007	0.000	0.000	0.000	0.000
356	B	377	LYS	1	0.916	0.947	32.399	0.041	0.041	0.000	0.000	0.000	0.000
357	B	378	GLY	0	0.043	0.036	35.909	0.004	0.004	0.000	0.000	0.000	0.000
358	B	379	GLY	0	0.065	0.031	36.681	0.002	0.002	0.000	0.000	0.000	0.000
359	B	380	SER	0	-0.013	-0.014	37.543	0.003	0.003	0.000	0.000	0.000	0.000
360	B	381	ALA	0	0.007	0.020	39.338	0.003	0.003	0.000	0.000	0.000	0.000
361	B	382	PHE	0	-0.015	-0.028	40.747	0.002	0.002	0.000	0.000	0.000	0.000
362	B	383	ALA	0	0.048	0.011	41.097	0.001	0.001	0.000	0.000	0.000	0.000
363	B	384	ALA	0	-0.027	0.006	43.162	0.002	0.002	0.000	0.000	0.000	0.000
364	B	385	PHE	0	0.015	0.000	45.584	0.002	0.002	0.000	0.000	0.000	0.000
365	B	386	PHE	0	0.004	0.006	44.526	0.000	0.000	0.000	0.000	0.000	0.000
366	B	387	ILE	0	-0.012	-0.007	45.343	0.001	0.001	0.000	0.000	0.000	0.000
367	B	388	ALA	0	0.057	0.032	47.869	0.001	0.001	0.000	0.000	0.000	0.000
368	B	389	LEU	0	-0.042	-0.027	48.798	0.001	0.001	0.000	0.000	0.000	0.000
369	B	390	VAL	0	-0.050	-0.033	47.207	0.000	0.000	0.000	0.000	0.000	0.000
370	B	391	LEU	0	-0.033	-0.028	50.190	0.001	0.001	0.000	0.000	0.000	0.000
371	B	392	GLY	0	-0.031	-0.008	52.751	0.001	0.001	0.000	0.000	0.000	0.000
372	B	393	LEU	0	-0.060	-0.013	52.452	0.001	0.001	0.000	0.000	0.000	0.000
373	B	394	ILE	0	-0.029	-0.013	52.198	0.001	0.001	0.000	0.000	0.000	0.000
374	B	395	GLY	0	0.060	0.018	54.338	0.000	0.000	0.000	0.000	0.000	0.000
375	B	396	TYR	0	-0.037	-0.020	57.063	0.001	0.001	0.000	0.000	0.000	0.000
376	B	397	THR	0	-0.011	-0.006	57.196	0.001	0.001	0.000	0.000	0.000	0.000
377	B	398	PRO	0	0.024	0.006	59.137	-0.001	-0.001	0.000	0.000	0.000	0.000
378	B	399	ASN	0	-0.058	-0.026	56.749	-0.001	-0.001	0.000	0.000	0.000	0.000
379	B	400	VAL	0	0.047	0.040	58.564	0.000	0.000	0.000	0.000	0.000	0.000
380	B	401	ALA	0	0.050	0.024	56.250	0.000	0.000	0.000	0.000	0.000	0.000
381	B	402	GLN	0	0.017	0.004	57.006	0.000	0.000	0.000	0.000	0.000	0.000
382	B	403	SER	0	0.024	0.006	55.957	-0.001	-0.001	0.000	0.000	0.000	0.000
383	B	404	ALA	0	0.028	-0.002	52.386	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	405	GLN	0	-0.007	-0.007	49.495	-0.002	-0.002	0.000	0.000	0.000	0.000
385	B	406	THR	0	-0.048	-0.027	53.847	-0.001	-0.001	0.000	0.000	0.000	0.000
386	B	407	LEU	0	-0.019	0.009	54.263	0.000	0.000	0.000	0.000	0.000	0.000
387	B	408	GLN	0	-0.061	-0.032	50.050	-0.002	-0.002	0.000	0.000	0.000	0.000
388	B	409	GLY	0	0.061	0.045	53.933	0.000	0.000	0.000	0.000	0.000	0.000
389	B	410	MET	0	-0.011	-0.009	50.793	-0.001	-0.001	0.000	0.000	0.000	0.000
390	B	411	GLN	0	0.004	-0.006	50.585	0.001	0.001	0.000	0.000	0.000	0.000
391	B	412	PHE	0	0.048	0.024	48.922	-0.001	-0.001	0.000	0.000	0.000	0.000
392	B	413	ILE	0	0.035	0.025	47.846	-0.001	-0.001	0.000	0.000	0.000	0.000
393	B	414	MET	0	0.029	0.019	44.296	-0.003	-0.003	0.000	0.000	0.000	0.000
394	B	415	ILE	0	0.034	-0.003	43.437	-0.003	-0.003	0.000	0.000	0.000	0.000
395	B	416	VAL	0	-0.009	0.007	43.502	-0.001	-0.001	0.000	0.000	0.000	0.000
396	B	417	LEU	0	0.034	0.011	41.756	-0.003	-0.003	0.000	0.000	0.000	0.000
397	B	418	PRO	0	0.011	0.035	39.274	-0.003	-0.003	0.000	0.000	0.000	0.000
398	B	419	VAL	0	0.019	0.011	39.772	-0.002	-0.002	0.000	0.000	0.000	0.000
399	B	420	LEU	0	0.000	0.022	40.736	-0.001	-0.001	0.000	0.000	0.000	0.000
400	B	421	PHE	0	-0.005	-0.024	37.302	-0.004	-0.004	0.000	0.000	0.000	0.000
401	B	422	PHE	0	0.001	-0.027	33.733	-0.005	-0.005	0.000	0.000	0.000	0.000
402	B	423	MET	0	-0.043	-0.010	35.652	-0.002	-0.002	0.000	0.000	0.000	0.000
403	B	424	MET	0	-0.076	-0.031	35.112	-0.004	-0.004	0.000	0.000	0.000	0.000
404	B	425	THR	0	-0.045	-0.029	30.804	-0.005	-0.005	0.000	0.000	0.000	0.000
405	B	426	LEU	0	0.042	0.021	31.770	-0.006	-0.006	0.000	0.000	0.000	0.000
406	B	427	VAL	0	0.043	0.004	32.401	-0.006	-0.006	0.000	0.000	0.000	0.000
407	B	428	LEU	0	0.015	0.012	31.452	-0.004	-0.004	0.000	0.000	0.000	0.000
408	B	429	TYR	0	-0.003	0.001	24.202	-0.013	-0.013	0.000	0.000	0.000	0.000
409	B	430	PHE	0	-0.013	0.014	28.739	-0.005	-0.005	0.000	0.000	0.000	0.000
410	B	431	ARG	1	0.963	0.982	29.803	0.061	0.061	0.000	0.000	0.000	0.000
411	B	432	TYR	0	0.008	0.000	26.821	-0.006	-0.006	0.000	0.000	0.000	0.000
412	B	433	TYR	0	-0.017	0.127	21.431	-0.002	-0.002	0.000	0.000	0.000	0.000
413	B	434	ARG	1	0.844	0.913	22.266	0.127	0.127	0.000	0.000	0.000	0.000
414	B	435	LEU	0	0.049	0.041	19.036	-0.011	-0.011	0.000	0.000	0.000	0.000
415	B	436	ASN	0	-0.002	-0.007	17.916	-0.023	-0.023	0.000	0.000	0.000	0.000
416	B	437	GLY	0	0.021	-0.002	17.457	0.014	0.014	0.000	0.000	0.000	0.000
417	B	438	ASP	-1	-0.898	-0.937	15.650	-0.062	-0.062	0.000	0.000	0.000	0.000
418	B	439	MET	0	-0.017	-0.016	15.340	0.003	0.003	0.000	0.000	0.000	0.000
419	B	440	LEU	0	0.072	0.021	16.620	0.032	0.032	0.000	0.000	0.000	0.000
420	B	441	ARG	1	0.893	0.937	8.553	-0.181	-0.181	0.000	0.000	0.000	0.000
421	B	442	LYS	1	0.928	0.967	15.391	-0.052	-0.052	0.000	0.000	0.000	0.000
422	B	443	ILE	0	0.037	0.009	16.916	0.014	0.014	0.000	0.000	0.000	0.000
423	B	444	GLN	0	0.001	0.012	17.503	0.006	0.006	0.000	0.000	0.000	0.000
424	B	445	ILE	0	-0.018	-0.027	14.177	0.012	0.012	0.000	0.000	0.000	0.000
425	B	446	HIS	0	-0.026	-0.014	18.827	0.001	0.001	0.000	0.000	0.000	0.000
426	B	447	LEU	0	-0.055	-0.009	21.957	-0.008	-0.008	0.000	0.000	0.000	0.000
427	B	448	LEU	0	-0.051	-0.029	19.514	0.004	0.004	0.000	0.000	0.000	0.000
428	B	449	ASP	-1	-0.921	-0.944	22.675	0.115	0.115	0.000	0.000	0.000	0.000
429	B	450	NME	0	-0.023	-0.002	24.719	-0.013	-0.013	0.000	0.000	0.000	0.000

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