FMO DATABASE

FMODB ID: 8JZKY

Calculation Name: 1PW4-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PW4

Chain ID: A

ChEMBL ID:

UniProt ID: P08194

Base Structure: X-ray

Registration Date: 2021-09-06

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:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	438
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7734358.652977
FMO2-HF: Nuclear repulsion	7563390.727443
FMO2-HF: Total energy	-170967.925534
FMO2-MP2: Total energy	-171459.521485

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )

Summations of interaction energy for fragment #1(A:4:ACE )

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.
2.531	3.561	0.086	-0.481	-0.635	0.001

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	6	LYS	1	0.945	0.988	3.195	1.943	2.973	0.086	-0.481	-0.635	0.001
4	A	7	PRO	0	-0.036	0.019	7.071	-0.078	-0.078	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.016	0.008	8.807	-0.115	-0.115	0.000	0.000	0.000	0.000
6	A	9	PRO	0	-0.016	0.021	10.826	0.066	0.066	0.000	0.000	0.000	0.000
7	A	10	HIS	0	-0.030	-0.034	12.940	0.046	0.046	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.995	1.015	14.999	0.137	0.137	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.029	0.005	18.731	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	13	ARG	1	0.911	0.963	21.209	0.037	0.037	0.000	0.000	0.000	0.000
11	A	14	LEU	0	0.047	0.037	24.922	0.002	0.002	0.000	0.000	0.000	0.000
12	A	15	PRO	0	-0.049	-0.045	26.796	0.002	0.002	0.000	0.000	0.000	0.000
13	A	16	ALA	0	0.004	-0.018	29.621	0.002	0.002	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.016	0.035	31.997	0.002	0.002	0.000	0.000	0.000	0.000
15	A	18	GLU	-1	-0.837	-0.924	34.638	0.006	0.006	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.030	0.031	27.873	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.813	-0.921	30.878	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	21	PRO	0	-0.051	-0.017	32.598	0.000	0.000	0.000	0.000	0.000	0.000
19	A	22	THR	0	-0.067	-0.037	27.712	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	TYR	0	0.019	0.000	27.104	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.939	0.964	29.577	0.003	0.003	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.964	0.978	28.897	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.021	0.009	23.009	0.002	0.002	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.909	0.965	25.679	0.018	0.018	0.000	0.000	0.000	0.000
25	A	28	TRP	0	-0.006	-0.006	28.311	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	29	GLN	0	-0.027	-0.013	23.305	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.001	0.013	22.088	0.001	0.001	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.032	-0.005	24.488	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.046	0.018	26.930	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	33	GLY	0	0.038	0.029	22.883	0.001	0.001	0.000	0.000	0.000	0.000
31	A	34	ILE	0	0.042	0.003	21.533	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.028	0.017	23.486	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	36	PHE	0	0.032	-0.004	25.701	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	GLY	0	-0.003	0.001	21.873	0.003	0.003	0.000	0.000	0.000	0.000
35	A	38	TYR	0	-0.029	-0.040	22.500	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.020	-0.008	24.288	0.000	0.000	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.002	-0.011	22.690	0.001	0.001	0.000	0.000	0.000	0.000
38	A	41	TYR	0	-0.024	0.020	18.389	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	42	TYR	0	-0.031	-0.024	24.007	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.021	0.007	26.003	0.001	0.001	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.021	0.011	22.523	0.001	0.001	0.000	0.000	0.000	0.000
42	A	45	ARG	1	0.889	0.954	25.808	0.045	0.045	0.000	0.000	0.000	0.000
43	A	46	LYS	1	1.203	1.193	28.265	0.029	0.029	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.240	-0.183	27.293	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	48	PHE	0	0.010	-0.030	30.304	0.002	0.002	0.000	0.000	0.000	0.000
46	A	49	ALA	0	0.038	-0.002	31.819	0.001	0.001	0.000	0.000	0.000	0.000
47	A	50	LEU	0	0.010	0.013	33.834	0.001	0.001	0.000	0.000	0.000	0.000
48	A	51	ALA	0	-0.021	-0.003	32.824	0.002	0.002	0.000	0.000	0.000	0.000
49	A	52	MET	0	-0.011	0.002	34.947	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.027	0.074	37.670	0.000	0.000	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.040	-0.039	36.418	0.001	0.001	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.050	-0.045	34.394	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.006	-0.021	38.051	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.876	-0.884	40.956	0.007	0.007	0.000	0.000	0.000	0.000
55	A	58	GLN	0	-0.083	-0.050	39.246	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.044	0.024	42.815	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	PHE	0	-0.064	-0.039	35.555	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	61	SER	0	-0.043	-0.019	40.422	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.964	0.966	40.630	0.016	0.016	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.201	0.127	41.586	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	ASP	-1	-0.976	-1.038	37.723	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.028	0.034	35.692	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.078	0.045	35.509	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	67	PHE	0	-0.031	-0.019	34.469	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	ALA	0	0.013	-0.002	32.415	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.011	-0.009	31.198	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	70	SER	0	-0.020	-0.019	31.485	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.014	-0.008	29.321	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	72	ILE	0	-0.033	-0.017	26.983	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	73	SER	0	0.008	-0.018	27.526	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	74	ILE	0	0.034	0.038	29.313	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.013	0.045	24.122	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.007	-0.014	24.742	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	77	GLY	0	-0.010	-0.018	26.171	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	78	PHE	0	-0.071	-0.044	26.068	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.015	0.015	22.977	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.961	0.974	23.183	0.075	0.075	0.000	0.000	0.000	0.000
78	A	81	PHE	0	-0.044	-0.021	24.972	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	82	ILE	0	0.032	0.013	19.708	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	83	MET	0	0.000	-0.006	16.550	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	84	GLY	0	-0.033	-0.010	19.879	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	85	SER	0	-0.016	0.007	19.922	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.055	0.029	14.503	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	87	SER	0	0.017	0.008	16.081	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.949	-0.980	17.449	-0.173	-0.173	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.961	0.979	14.939	0.371	0.371	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.009	-0.058	12.572	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	91	ASN	0	-0.025	-0.029	12.633	0.014	0.014	0.000	0.000	0.000	0.000
89	A	92	PRO	0	0.017	-0.007	14.044	0.003	0.003	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.888	0.947	14.230	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	94	VAL	0	0.038	0.010	9.192	0.028	0.028	0.000	0.000	0.000	0.000
92	A	95	PHE	0	-0.001	-0.020	12.589	0.018	0.018	0.000	0.000	0.000	0.000
93	A	96	LEU	0	0.014	0.050	13.706	0.009	0.009	0.000	0.000	0.000	0.000
94	A	97	PRO	0	0.005	-0.005	14.016	0.004	0.004	0.000	0.000	0.000	0.000
95	A	98	ALA	0	-0.026	-0.022	10.986	0.015	0.015	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.083	-0.017	12.549	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	100	LEU	0	-0.029	-0.008	15.475	0.012	0.012	0.000	0.000	0.000	0.000
98	A	101	ILE	0	0.000	0.012	13.893	0.004	0.004	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.031	-0.007	12.251	0.009	0.009	0.000	0.000	0.000	0.000
100	A	103	ALA	0	0.037	-0.017	14.867	0.002	0.002	0.000	0.000	0.000	0.000
101	A	104	ALA	0	-0.044	-0.034	18.607	0.007	0.007	0.000	0.000	0.000	0.000
102	A	105	ALA	0	0.006	0.017	16.721	0.009	0.009	0.000	0.000	0.000	0.000
103	A	106	VAL	0	0.012	-0.001	18.102	0.004	0.004	0.000	0.000	0.000	0.000
104	A	107	MET	0	-0.012	0.002	20.125	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.005	-0.006	20.377	0.002	0.002	0.000	0.000	0.000	0.000
106	A	109	PHE	0	-0.059	-0.018	20.377	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	MET	0	-0.021	-0.020	22.776	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	111	GLY	0	-0.021	-0.024	26.267	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	PHE	0	0.038	0.019	24.709	0.003	0.003	0.000	0.000	0.000	0.000
110	A	113	VAL	0	-0.001	0.013	24.306	0.002	0.002	0.000	0.000	0.000	0.000
111	A	114	PRO	0	0.053	0.017	27.531	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	115	TRP	0	0.011	0.011	25.099	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.010	-0.008	25.899	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	117	THR	0	-0.058	-0.008	27.972	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	118	SER	0	0.033	-0.013	30.173	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	119	SER	0	-0.011	-0.026	32.047	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	ILE	0	0.019	-0.005	33.871	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	121	ALA	0	0.047	-0.013	32.290	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	122	VAL	0	0.101	0.077	27.833	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	123	MET	0	-0.060	-0.001	27.950	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.001	0.038	28.230	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.012	0.006	25.105	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	126	LEU	0	0.006	0.005	22.947	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.026	-0.005	23.567	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	128	PHE	0	-0.043	-0.025	23.695	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.001	0.005	19.111	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	130	CYS	0	-0.018	0.015	20.974	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.023	0.003	22.338	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	132	TRP	0	0.012	-0.002	17.657	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	PHE	0	-0.020	-0.003	15.281	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	134	GLN	0	0.018	-0.017	19.029	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	GLY	0	-0.029	-0.009	21.730	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	MET	0	-0.044	0.033	14.452	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	GLY	0	0.062	-0.011	19.028	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	TRP	0	-0.019	-0.015	20.503	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	PRO	0	0.028	0.011	20.452	0.005	0.005	0.000	0.000	0.000	0.000
137	A	140	PRO	0	-0.004	0.031	17.947	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	141	CYS	0	-0.010	-0.007	20.112	0.013	0.013	0.000	0.000	0.000	0.000
139	A	142	GLY	0	0.000	0.004	22.956	0.010	0.010	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.915	0.951	18.949	0.196	0.196	0.000	0.000	0.000	0.000
141	A	144	THR	0	-0.023	-0.014	21.300	0.006	0.006	0.000	0.000	0.000	0.000
142	A	145	MET	0	-0.063	-0.016	23.112	0.007	0.007	0.000	0.000	0.000	0.000
143	A	146	VAL	0	0.024	0.031	25.302	0.005	0.005	0.000	0.000	0.000	0.000
144	A	147	HIS	0	-0.058	-0.036	21.712	0.009	0.009	0.000	0.000	0.000	0.000
145	A	148	TRP	0	-0.039	0.002	25.925	0.008	0.008	0.000	0.000	0.000	0.000
146	A	149	TRP	0	0.067	-0.004	28.560	0.003	0.003	0.000	0.000	0.000	0.000
147	A	150	SER	0	0.121	0.066	31.700	0.004	0.004	0.000	0.000	0.000	0.000
148	A	151	GLN	0	-0.050	-0.044	33.902	0.004	0.004	0.000	0.000	0.000	0.000
149	A	152	LYS	1	0.916	0.977	34.255	0.030	0.030	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.879	-0.948	30.873	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.948	0.982	33.523	0.039	0.039	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.042	0.014	36.405	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.019	0.007	32.186	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	ILE	0	0.006	-0.015	30.401	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	VAL	0	-0.018	0.012	33.117	0.001	0.001	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.031	-0.020	34.004	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	VAL	0	0.050	0.031	28.670	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	TRP	0	-0.035	-0.028	31.702	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	162	ASN	0	0.024	-0.007	33.129	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	CYS	0	-0.004	0.017	33.674	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.058	0.027	29.159	0.003	0.003	0.000	0.000	0.000	0.000
162	A	165	HIS	1	0.846	0.926	30.580	0.022	0.022	0.000	0.000	0.000	0.000
163	A	166	ASN	0	-0.059	-0.051	32.175	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	VAL	0	0.028	0.021	31.877	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.022	0.022	29.592	0.004	0.004	0.000	0.000	0.000	0.000
166	A	169	GLY	0	-0.011	-0.011	30.543	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.057	0.028	32.052	0.001	0.001	0.000	0.000	0.000	0.000
168	A	171	ILE	0	0.007	0.002	31.511	0.002	0.002	0.000	0.000	0.000	0.000
169	A	172	PRO	0	-0.014	-0.010	30.381	0.003	0.003	0.000	0.000	0.000	0.000
170	A	173	PRO	0	0.048	0.017	32.235	0.003	0.003	0.000	0.000	0.000	0.000
171	A	174	LEU	0	0.035	0.018	35.323	0.002	0.002	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.032	0.003	29.617	0.002	0.002	0.000	0.000	0.000	0.000
173	A	176	PHE	0	0.027	0.030	32.979	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.026	-0.011	34.466	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.001	-0.001	34.810	0.001	0.001	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.038	-0.065	33.777	0.002	0.002	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.057	-0.020	34.695	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.005	0.004	37.730	0.001	0.001	0.000	0.000	0.000	0.000
179	A	182	TRP	0	-0.049	-0.034	32.641	0.002	0.002	0.000	0.000	0.000	0.000
180	A	183	PHE	0	-0.031	-0.023	30.000	0.004	0.004	0.000	0.000	0.000	0.000
181	A	184	ASN	0	0.026	0.024	34.906	0.000	0.000	0.000	0.000	0.000	0.000
182	A	185	ASP	-1	-0.851	-0.905	34.463	0.019	0.019	0.000	0.000	0.000	0.000
183	A	186	TRP	0	0.035	0.005	35.937	0.000	0.000	0.000	0.000	0.000	0.000
184	A	187	HIS	0	-0.032	-0.020	33.443	0.000	0.000	0.000	0.000	0.000	0.000
185	A	188	ALA	0	-0.066	-0.043	31.239	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.150	0.085	31.739	0.004	0.004	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.075	-0.047	28.852	0.000	0.000	0.000	0.000	0.000	0.000
188	A	191	TYR	0	0.035	0.002	26.376	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	192	MET	0	-0.012	0.051	26.276	0.005	0.005	0.000	0.000	0.000	0.000
190	A	193	PRO	0	-0.042	-0.036	27.453	0.003	0.003	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.008	-0.001	23.154	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	PHE	0	0.002	0.001	22.742	0.006	0.006	0.000	0.000	0.000	0.000
193	A	196	CYS	0	0.035	0.008	22.783	0.008	0.008	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.017	0.019	22.207	0.002	0.002	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.001	0.007	18.047	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	LEU	0	0.024	0.000	18.940	0.009	0.009	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.014	0.002	21.041	0.002	0.002	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.041	0.016	17.266	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	202	LEU	0	-0.010	0.008	15.639	0.000	0.000	0.000	0.000	0.000	0.000
200	A	203	PHE	0	0.035	0.021	17.757	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	204	ALA	0	-0.027	-0.012	18.663	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	205	PHE	0	0.011	-0.015	11.502	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	206	ALA	0	-0.059	-0.029	16.693	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	207	MET	0	-0.057	-0.025	18.409	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	208	MET	0	-0.012	0.026	18.294	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	209	ARG	1	0.907	0.932	17.788	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	210	ASP	-1	-0.818	-0.903	16.763	-0.140	-0.140	0.000	0.000	0.000	0.000
208	A	211	THR	0	-0.013	-0.038	19.565	0.004	0.004	0.000	0.000	0.000	0.000
209	A	212	PRO	0	-0.016	0.008	19.904	0.004	0.004	0.000	0.000	0.000	0.000
210	A	213	GLN	0	-0.006	-0.016	18.017	0.014	0.014	0.000	0.000	0.000	0.000
211	A	214	SER	0	0.079	0.086	20.490	0.007	0.007	0.000	0.000	0.000	0.000
212	A	215	CYS	0	-0.002	0.017	22.770	0.005	0.005	0.000	0.000	0.000	0.000
213	A	216	GLY	0	0.035	-0.019	24.639	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.070	-0.039	25.519	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	218	PRO	0	-0.005	0.005	27.047	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	219	PRO	0	0.031	-0.008	27.135	0.005	0.005	0.000	0.000	0.000	0.000
217	A	220	ILE	0	0.013	0.025	30.215	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	221	GLU	-1	-0.882	-0.989	32.347	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	222	GLU	-1	-1.011	-0.954	35.226	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	223	TYR	0	-0.059	-0.048	36.587	0.000	0.000	0.000	0.000	0.000	0.000
221	A	224	LYS	1	0.901	0.964	35.620	0.039	0.039	0.000	0.000	0.000	0.000
222	A	225	ASN	0	-0.012	-0.029	34.885	0.002	0.002	0.000	0.000	0.000	0.000
223	A	226	ASP	-1	-0.957	-0.963	33.198	-0.061	-0.061	0.000	0.000	0.000	0.000
224	A	227	NME	0	0.000	0.016	36.555	0.000	0.000	0.000	0.000	0.000	0.000
225	A	239	ACE	0	0.048	0.020	36.109	0.000	0.000	0.000	0.000	0.000	0.000
226	A	240	THR	0	-0.067	-0.035	36.093	0.004	0.004	0.000	0.000	0.000	0.000
227	A	241	ALA	0	0.048	0.030	34.176	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	242	LYS	1	0.999	0.983	31.332	0.095	0.095	0.000	0.000	0.000	0.000
229	A	243	GLN	0	0.089	0.041	35.054	0.000	0.000	0.000	0.000	0.000	0.000
230	A	244	ILE	0	0.054	0.033	37.931	0.003	0.003	0.000	0.000	0.000	0.000
231	A	245	PHE	0	-0.016	-0.001	37.087	0.002	0.002	0.000	0.000	0.000	0.000
232	A	246	MET	0	0.053	0.012	38.044	0.003	0.003	0.000	0.000	0.000	0.000
233	A	247	GLN	0	-0.051	-0.039	41.123	0.000	0.000	0.000	0.000	0.000	0.000
234	A	248	TYR	0	-0.043	-0.028	42.673	0.003	0.003	0.000	0.000	0.000	0.000
235	A	249	VAL	0	-0.026	-0.001	40.009	0.002	0.002	0.000	0.000	0.000	0.000
236	A	250	LEU	0	0.001	0.004	41.135	0.001	0.001	0.000	0.000	0.000	0.000
237	A	251	PRO	0	-0.016	0.022	43.560	0.002	0.002	0.000	0.000	0.000	0.000
238	A	252	ASN	0	0.080	0.008	45.499	0.002	0.002	0.000	0.000	0.000	0.000
239	A	253	LYS	1	0.980	0.970	47.726	0.029	0.029	0.000	0.000	0.000	0.000
240	A	254	LEU	0	0.030	0.034	49.762	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	LEU	0	0.006	-0.001	42.434	0.000	0.000	0.000	0.000	0.000	0.000
242	A	256	TRP	0	-0.051	-0.026	41.908	0.000	0.000	0.000	0.000	0.000	0.000
243	A	257	TYR	0	0.022	0.015	45.945	0.000	0.000	0.000	0.000	0.000	0.000
244	A	258	ILE	0	0.075	0.041	44.493	0.001	0.001	0.000	0.000	0.000	0.000
245	A	259	ALA	0	-0.037	0.000	41.745	0.000	0.000	0.000	0.000	0.000	0.000
246	A	260	ILE	0	-0.029	-0.021	42.937	0.000	0.000	0.000	0.000	0.000	0.000
247	A	261	ALA	0	0.013	0.014	45.080	0.001	0.001	0.000	0.000	0.000	0.000
248	A	262	ASN	0	0.014	-0.040	40.461	0.003	0.003	0.000	0.000	0.000	0.000
249	A	263	VAL	0	-0.054	-0.005	41.044	0.001	0.001	0.000	0.000	0.000	0.000
250	A	264	PHE	0	0.030	0.017	42.142	0.000	0.000	0.000	0.000	0.000	0.000
251	A	265	VAL	0	-0.005	0.019	42.857	0.002	0.002	0.000	0.000	0.000	0.000
252	A	266	TYR	0	-0.027	-0.029	36.147	0.001	0.001	0.000	0.000	0.000	0.000
253	A	267	LEU	0	-0.024	0.030	40.169	0.000	0.000	0.000	0.000	0.000	0.000
254	A	268	LEU	0	0.006	0.013	42.103	0.001	0.001	0.000	0.000	0.000	0.000
255	A	269	ARG	1	0.903	0.955	36.752	0.024	0.024	0.000	0.000	0.000	0.000
256	A	270	TYR	0	-0.021	-0.039	34.481	0.000	0.000	0.000	0.000	0.000	0.000
257	A	271	GLY	0	0.099	0.070	39.173	0.001	0.001	0.000	0.000	0.000	0.000
258	A	272	ILE	0	-0.026	-0.014	41.672	0.002	0.002	0.000	0.000	0.000	0.000
259	A	273	LEU	0	-0.059	-0.017	37.044	0.001	0.001	0.000	0.000	0.000	0.000
260	A	274	ASP	-1	-0.926	-0.966	36.323	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	275	TRP	0	0.032	-0.014	38.476	0.001	0.001	0.000	0.000	0.000	0.000
262	A	276	SER	0	-0.056	-0.031	41.197	0.002	0.002	0.000	0.000	0.000	0.000
263	A	277	PRO	0	-0.049	-0.018	38.665	0.001	0.001	0.000	0.000	0.000	0.000
264	A	278	THR	0	0.036	-0.008	41.078	0.001	0.001	0.000	0.000	0.000	0.000
265	A	279	TYR	0	0.045	0.028	42.798	0.000	0.000	0.000	0.000	0.000	0.000
266	A	280	LEU	0	-0.035	-0.008	45.092	0.001	0.001	0.000	0.000	0.000	0.000
267	A	281	LYS	1	0.898	0.905	43.914	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	282	GLU	-1	-0.903	-0.915	46.937	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	283	VAL	0	0.009	-0.013	48.904	0.000	0.000	0.000	0.000	0.000	0.000
270	A	284	LYS	1	0.815	0.915	50.635	0.005	0.005	0.000	0.000	0.000	0.000
271	A	285	HIS	0	0.015	0.043	49.952	0.000	0.000	0.000	0.000	0.000	0.000
272	A	286	PHE	0	-0.039	-0.003	50.487	0.001	0.001	0.000	0.000	0.000	0.000
273	A	287	ALA	0	0.017	-0.021	47.902	0.001	0.001	0.000	0.000	0.000	0.000
274	A	288	LEU	0	-0.011	0.019	40.469	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	289	ASP	-1	-0.890	-0.955	43.250	0.010	0.010	0.000	0.000	0.000	0.000
276	A	290	LYS	1	0.993	0.978	43.884	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	291	SER	0	0.034	0.035	42.164	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	292	SER	0	0.021	-0.008	39.097	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	293	TRP	0	-0.009	0.006	40.213	0.000	0.000	0.000	0.000	0.000	0.000
280	A	294	ALA	0	0.013	0.005	42.455	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	295	TYR	0	0.057	0.028	34.662	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	296	PHE	0	-0.032	-0.007	37.170	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	297	LEU	0	-0.018	-0.016	39.050	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	298	TYR	0	-0.019	0.005	39.876	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	299	GLU	-1	-0.876	-0.943	35.382	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	300	TYR	0	-0.037	-0.042	33.859	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	301	ALA	0	-0.009	0.008	39.203	0.000	0.000	0.000	0.000	0.000	0.000
288	A	302	GLY	0	0.046	0.023	40.776	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	303	ILE	0	-0.049	-0.032	37.048	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	304	PRO	0	0.010	-0.010	40.559	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	305	GLY	0	0.108	0.060	44.125	0.000	0.000	0.000	0.000	0.000	0.000
292	A	306	THR	0	-0.007	0.016	40.330	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	307	LEU	0	-0.053	-0.018	42.239	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	308	LEU	0	0.008	0.001	43.624	0.000	0.000	0.000	0.000	0.000	0.000
295	A	309	CYS	0	-0.101	-0.031	45.354	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	310	GLY	0	0.002	0.003	45.517	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	311	TRP	0	0.040	0.023	46.384	0.000	0.000	0.000	0.000	0.000	0.000
298	A	312	MET	0	-0.004	-0.007	49.127	0.000	0.000	0.000	0.000	0.000	0.000
299	A	313	SER	0	-0.046	-0.021	48.742	0.000	0.000	0.000	0.000	0.000	0.000
300	A	314	ASP	-1	-0.965	-0.978	49.265	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	315	LYS	1	0.968	0.983	51.248	0.011	0.011	0.000	0.000	0.000	0.000
302	A	316	VAL	0	-0.061	-0.044	54.290	0.001	0.001	0.000	0.000	0.000	0.000
303	A	317	PHE	0	-0.026	-0.005	52.989	0.000	0.000	0.000	0.000	0.000	0.000
304	A	318	ARG	1	0.893	0.954	55.334	0.013	0.013	0.000	0.000	0.000	0.000
305	A	319	GLY	0	0.088	0.049	51.419	0.000	0.000	0.000	0.000	0.000	0.000
306	A	320	ASN	0	-0.025	0.002	51.653	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	321	ARG	1	0.977	0.976	45.447	0.027	0.027	0.000	0.000	0.000	0.000
308	A	322	GLY	0	0.077	0.033	49.683	0.000	0.000	0.000	0.000	0.000	0.000
309	A	323	ALA	0	0.017	-0.008	50.945	0.001	0.001	0.000	0.000	0.000	0.000
310	A	324	THR	0	0.005	0.006	49.188	0.001	0.001	0.000	0.000	0.000	0.000
311	A	325	GLY	0	0.019	0.014	48.891	0.001	0.001	0.000	0.000	0.000	0.000
312	A	326	VAL	0	0.028	0.017	49.632	0.001	0.001	0.000	0.000	0.000	0.000
313	A	327	PHE	0	0.005	0.034	52.814	0.001	0.001	0.000	0.000	0.000	0.000
314	A	328	PHE	0	0.020	-0.006	48.191	0.001	0.001	0.000	0.000	0.000	0.000
315	A	329	MET	0	0.004	-0.011	47.069	0.001	0.001	0.000	0.000	0.000	0.000
316	A	330	THR	0	-0.020	-0.028	50.417	0.000	0.000	0.000	0.000	0.000	0.000
317	A	331	LEU	0	0.008	-0.006	52.569	0.001	0.001	0.000	0.000	0.000	0.000
318	A	332	VAL	0	-0.006	0.011	47.898	0.001	0.001	0.000	0.000	0.000	0.000
319	A	333	THR	0	-0.020	-0.006	50.449	0.000	0.000	0.000	0.000	0.000	0.000
320	A	334	ILE	0	-0.011	-0.003	52.463	0.001	0.001	0.000	0.000	0.000	0.000
321	A	335	ALA	0	0.029	0.005	51.612	0.001	0.001	0.000	0.000	0.000	0.000
322	A	336	THR	0	0.045	0.007	49.463	0.001	0.001	0.000	0.000	0.000	0.000
323	A	337	ILE	0	-0.005	-0.011	51.453	0.000	0.000	0.000	0.000	0.000	0.000
324	A	338	VAL	0	-0.019	0.027	54.817	0.001	0.001	0.000	0.000	0.000	0.000
325	A	339	TYR	0	-0.006	0.001	51.400	0.001	0.001	0.000	0.000	0.000	0.000
326	A	340	TRP	0	-0.007	0.012	53.114	0.000	0.000	0.000	0.000	0.000	0.000
327	A	341	MET	0	-0.060	-0.008	54.006	0.000	0.000	0.000	0.000	0.000	0.000
328	A	342	ASN	0	-0.048	-0.045	55.201	0.001	0.001	0.000	0.000	0.000	0.000
329	A	343	PRO	0	0.094	0.076	56.125	0.000	0.000	0.000	0.000	0.000	0.000
330	A	344	ALA	0	0.039	0.008	55.830	0.000	0.000	0.000	0.000	0.000	0.000
331	A	345	GLY	0	-0.022	-0.024	56.914	0.001	0.001	0.000	0.000	0.000	0.000
332	A	346	ASN	0	-0.036	-0.074	51.647	0.000	0.000	0.000	0.000	0.000	0.000
333	A	347	PRO	0	0.033	0.028	52.832	0.000	0.000	0.000	0.000	0.000	0.000
334	A	348	THR	0	-0.037	-0.022	52.708	0.000	0.000	0.000	0.000	0.000	0.000
335	A	349	VAL	0	-0.027	0.010	54.218	0.000	0.000	0.000	0.000	0.000	0.000
336	A	350	ASP	-1	-0.679	-0.891	48.790	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	351	MET	0	-0.015	0.025	47.077	0.000	0.000	0.000	0.000	0.000	0.000
338	A	352	ILE	0	0.033	0.005	48.727	0.000	0.000	0.000	0.000	0.000	0.000
339	A	353	CYS	0	-0.039	-0.002	49.722	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	354	MET	0	-0.032	-0.010	45.089	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	355	ILE	0	-0.037	-0.022	45.736	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	356	VAL	0	-0.032	-0.019	46.691	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	357	ILE	0	0.000	0.008	45.199	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	358	GLY	0	0.023	-0.008	43.164	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	359	PHE	0	-0.076	-0.016	43.515	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	360	LEU	0	-0.005	-0.011	45.181	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	361	ILE	0	-0.010	0.036	41.531	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	362	TYR	0	-0.035	-0.034	36.403	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	363	GLY	0	0.059	0.009	41.701	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	364	PRO	0	0.000	-0.029	44.354	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	365	VAL	0	-0.023	0.012	37.991	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	366	MET	0	-0.014	-0.008	40.052	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	367	LEU	0	0.014	-0.006	41.030	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	368	ILE	0	0.051	0.043	42.537	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	369	GLY	0	0.008	0.022	40.057	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	370	LEU	0	-0.048	-0.047	40.927	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	371	HIS	0	-0.009	-0.007	42.946	0.000	0.000	0.000	0.000	0.000	0.000
358	A	372	ALA	0	-0.028	-0.029	41.881	0.000	0.000	0.000	0.000	0.000	0.000
359	A	373	LEU	0	-0.110	-0.048	40.275	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	374	GLU	-1	-0.851	-0.924	43.559	-0.027	-0.027	0.000	0.000	0.000	0.000
361	A	375	LEU	0	-0.049	0.002	46.186	0.000	0.000	0.000	0.000	0.000	0.000
362	A	376	ALA	0	-0.025	-0.021	44.387	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	377	PRO	0	0.026	0.010	45.747	0.000	0.000	0.000	0.000	0.000	0.000
364	A	378	LYS	1	1.021	0.994	44.015	0.036	0.036	0.000	0.000	0.000	0.000
365	A	379	LYS	1	0.961	0.993	35.323	0.067	0.067	0.000	0.000	0.000	0.000
366	A	380	ALA	0	0.008	0.010	39.417	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	381	ALA	0	0.104	0.056	40.141	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	382	GLY	0	0.039	0.033	36.871	0.000	0.000	0.000	0.000	0.000	0.000
369	A	383	THR	0	-0.042	-0.040	34.461	0.000	0.000	0.000	0.000	0.000	0.000
370	A	384	ALA	0	0.006	0.003	36.789	0.000	0.000	0.000	0.000	0.000	0.000
371	A	385	ALA	0	0.038	-0.006	38.371	0.002	0.002	0.000	0.000	0.000	0.000
372	A	386	GLY	0	-0.034	-0.001	34.999	0.000	0.000	0.000	0.000	0.000	0.000
373	A	387	PHE	0	-0.030	-0.016	35.522	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	388	THR	0	-0.011	-0.006	37.169	0.001	0.001	0.000	0.000	0.000	0.000
375	A	389	GLY	0	0.033	0.031	35.726	0.001	0.001	0.000	0.000	0.000	0.000
376	A	390	LEU	0	-0.019	-0.012	30.607	0.000	0.000	0.000	0.000	0.000	0.000
377	A	391	PHE	0	0.021	0.008	34.699	0.001	0.001	0.000	0.000	0.000	0.000
378	A	392	GLY	0	0.032	0.005	37.845	0.002	0.002	0.000	0.000	0.000	0.000
379	A	393	TYR	0	-0.038	-0.029	30.683	0.000	0.000	0.000	0.000	0.000	0.000
380	A	394	LEU	0	-0.033	0.008	32.156	0.001	0.001	0.000	0.000	0.000	0.000
381	A	395	GLY	0	0.049	0.016	34.698	0.002	0.002	0.000	0.000	0.000	0.000
382	A	396	GLY	0	0.039	0.009	38.075	0.002	0.002	0.000	0.000	0.000	0.000
383	A	397	SER	0	-0.036	-0.048	34.844	0.003	0.003	0.000	0.000	0.000	0.000
384	A	398	VAL	0	0.023	0.027	35.290	0.002	0.002	0.000	0.000	0.000	0.000
385	A	399	ALA	0	0.006	-0.006	37.214	0.002	0.002	0.000	0.000	0.000	0.000
386	A	400	ALA	0	0.002	-0.029	38.472	0.002	0.002	0.000	0.000	0.000	0.000
387	A	401	SER	0	-0.033	-0.008	36.582	0.002	0.002	0.000	0.000	0.000	0.000
388	A	402	ALA	0	-0.010	-0.016	37.730	0.002	0.002	0.000	0.000	0.000	0.000
389	A	403	ILE	0	-0.012	-0.002	39.421	0.002	0.002	0.000	0.000	0.000	0.000
390	A	404	VAL	0	0.021	0.023	42.758	0.001	0.001	0.000	0.000	0.000	0.000
391	A	405	GLY	0	0.051	0.030	42.349	0.001	0.001	0.000	0.000	0.000	0.000
392	A	406	TYR	0	0.014	0.015	39.546	0.001	0.001	0.000	0.000	0.000	0.000
393	A	407	THR	0	-0.172	-0.069	45.146	0.000	0.000	0.000	0.000	0.000	0.000
394	A	408	VAL	0	-0.015	-0.025	46.508	0.001	0.001	0.000	0.000	0.000	0.000
395	A	409	ASP	-1	-0.892	-0.927	45.556	-0.011	-0.011	0.000	0.000	0.000	0.000
396	A	410	PHE	0	-0.065	-0.032	48.368	0.001	0.001	0.000	0.000	0.000	0.000
397	A	411	PHE	0	-0.066	-0.026	51.327	0.000	0.000	0.000	0.000	0.000	0.000
398	A	412	GLY	0	0.070	0.040	52.225	0.001	0.001	0.000	0.000	0.000	0.000
399	A	413	TRP	0	0.083	0.027	44.555	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	414	ASP	-1	-0.837	-0.938	50.848	-0.008	-0.008	0.000	0.000	0.000	0.000
401	A	415	GLY	0	-0.068	-0.042	52.570	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	416	GLY	0	0.060	0.028	48.579	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	417	PHE	0	0.022	-0.013	48.913	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	418	MET	0	-0.034	0.014	50.649	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	419	VAL	0	0.033	0.023	47.062	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	420	MET	0	-0.019	0.016	45.761	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	421	ILE	0	-0.002	-0.014	48.328	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	422	GLY	0	0.026	0.006	51.611	0.000	0.000	0.000	0.000	0.000	0.000
409	A	423	GLY	0	0.019	-0.016	48.175	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	424	SER	0	-0.050	-0.034	48.702	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	425	ILE	0	0.002	0.015	49.820	0.000	0.000	0.000	0.000	0.000	0.000
412	A	426	LEU	0	0.016	0.008	50.579	0.000	0.000	0.000	0.000	0.000	0.000
413	A	427	ALA	0	0.011	0.023	47.996	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	428	VAL	0	0.031	0.020	49.590	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	429	ILE	0	0.047	0.026	52.588	0.000	0.000	0.000	0.000	0.000	0.000
416	A	430	LEU	0	-0.037	-0.042	49.000	0.000	0.000	0.000	0.000	0.000	0.000
417	A	431	LEU	0	-0.020	-0.022	48.404	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	432	ILE	0	-0.029	-0.006	51.510	0.000	0.000	0.000	0.000	0.000	0.000
419	A	433	VAL	0	0.001	0.019	53.781	0.000	0.000	0.000	0.000	0.000	0.000
420	A	434	VAL	0	-0.037	-0.017	49.227	0.000	0.000	0.000	0.000	0.000	0.000
421	A	435	MET	0	0.004	0.004	52.621	0.000	0.000	0.000	0.000	0.000	0.000
422	A	436	ILE	0	-0.027	-0.015	54.840	0.000	0.000	0.000	0.000	0.000	0.000
423	A	437	GLY	0	-0.029	-0.020	55.415	0.000	0.000	0.000	0.000	0.000	0.000
424	A	438	GLU	-1	-0.908	-0.963	52.079	-0.025	-0.025	0.000	0.000	0.000	0.000
425	A	439	LYS	1	0.970	0.977	54.582	0.019	0.019	0.000	0.000	0.000	0.000
426	A	440	ARG	1	0.978	0.986	58.057	0.020	0.020	0.000	0.000	0.000	0.000
427	A	441	ARG	1	0.934	0.972	50.100	0.030	0.030	0.000	0.000	0.000	0.000
428	A	442	HIS	0	-0.040	-0.019	57.524	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	443	GLU	-1	-0.925	-0.968	58.642	-0.018	-0.018	0.000	0.000	0.000	0.000
430	A	444	GLN	0	-0.021	-0.017	59.908	0.000	0.000	0.000	0.000	0.000	0.000
431	A	445	LEU	0	-0.021	0.014	56.873	0.000	0.000	0.000	0.000	0.000	0.000
432	A	446	LEU	0	0.021	0.007	60.900	0.000	0.000	0.000	0.000	0.000	0.000
433	A	447	GLN	0	-0.053	-0.053	63.290	0.000	0.000	0.000	0.000	0.000	0.000
434	A	448	GLU	-1	-0.947	-0.963	59.924	-0.025	-0.025	0.000	0.000	0.000	0.000
435	A	449	LEU	0	-0.068	-0.035	63.075	0.000	0.000	0.000	0.000	0.000	0.000
436	A	450	VAL	0	-0.068	-0.022	66.302	0.000	0.000	0.000	0.000	0.000	0.000
437	A	451	PRO	0	-0.023	0.010	66.164	0.000	0.000	0.000	0.000	0.000	0.000
438	A	452	NME	0	0.033	0.024	68.682	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )