FMO DATABASE

FMODB ID: 438KN

Calculation Name: 1PW4-A-Xray372

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: 2023-06-19

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

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	434
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7709174.36605
FMO2-HF: Nuclear repulsion	7538548.134166
FMO2-HF: Total energy	-170626.231884
FMO2-MP2: Total energy	-171116.778576

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:5:PHE)

Summations of interaction energy for fragment #1(A:5:PHE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.26	0.931	-0.01	-0.405	-0.774	0.002

Interaction energy analysis for fragmet #1(A:5:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : -0.002

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	7	PRO	0	-0.036	0.018	3.835	0.467	1.637	-0.009	-0.395	-0.765	0.002
4	A	8	ALA	0	0.014	0.008	5.062	-0.856	-0.835	-0.001	-0.010	-0.009	0.000
5	A	9	PRO	0	-0.019	0.021	7.439	0.255	0.255	0.000	0.000	0.000	0.000
6	A	10	HIS	0	-0.026	-0.033	10.732	0.145	0.145	0.000	0.000	0.000	0.000
7	A	11	LYS	1	0.995	1.015	12.403	0.363	0.363	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.028	0.005	15.981	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.913	0.963	18.874	0.138	0.138	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.044	0.036	22.606	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	15	PRO	0	-0.046	-0.044	24.908	0.012	0.012	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.005	-0.019	27.652	0.008	0.008	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.014	0.035	30.267	0.005	0.005	0.000	0.000	0.000	0.000
14	A	18	GLU	-1	-0.837	-0.923	33.147	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	19	ILE	0	0.027	0.029	26.223	0.002	0.002	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.811	-0.920	29.332	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	21	PRO	0	-0.053	-0.019	31.141	0.012	0.012	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.067	-0.036	26.510	0.008	0.008	0.000	0.000	0.000	0.000
19	A	23	TYR	0	0.019	0.001	25.017	0.012	0.012	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.938	0.963	28.043	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	25	ARG	1	0.963	0.978	27.887	-0.039	-0.039	0.000	0.000	0.000	0.000
22	A	26	LEU	0	0.027	0.012	21.715	0.017	0.017	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.908	0.964	24.134	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	28	TRP	0	-0.005	-0.007	26.635	0.014	0.014	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.028	-0.013	22.257	0.009	0.009	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.001	0.013	19.944	0.025	0.025	0.000	0.000	0.000	0.000
27	A	31	PHE	0	-0.030	-0.004	22.841	0.023	0.023	0.000	0.000	0.000	0.000
28	A	32	LEU	0	0.046	0.019	25.009	0.015	0.015	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.031	0.026	21.395	0.021	0.021	0.000	0.000	0.000	0.000
30	A	34	ILE	0	0.044	0.005	19.124	0.030	0.030	0.000	0.000	0.000	0.000
31	A	35	PHE	0	-0.025	0.018	21.351	0.013	0.013	0.000	0.000	0.000	0.000
32	A	36	PHE	0	0.030	-0.004	24.467	0.004	0.004	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.000	0.002	20.249	0.026	0.026	0.000	0.000	0.000	0.000
34	A	38	TYR	0	-0.030	-0.040	21.004	0.012	0.012	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.016	-0.007	22.326	0.007	0.007	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.012	-0.014	21.648	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	41	TYR	0	-0.014	0.023	16.476	0.019	0.019	0.000	0.000	0.000	0.000
38	A	42	TYR	0	-0.023	-0.022	22.664	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	43	LEU	0	-0.035	0.002	25.374	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	44	VAL	0	0.026	0.012	22.007	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.895	0.959	23.887	-0.285	-0.285	0.000	0.000	0.000	0.000
42	A	46	LYS	1	1.201	1.190	27.150	-0.222	-0.222	0.000	0.000	0.000	0.000
43	A	47	ASN	0	-0.246	-0.182	26.967	0.013	0.013	0.000	0.000	0.000	0.000
44	A	48	PHE	0	0.012	-0.033	29.830	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	49	ALA	0	0.039	-0.002	31.447	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	50	LEU	0	0.006	0.011	33.627	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	51	ALA	0	-0.024	-0.004	32.881	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	52	MET	0	0.004	0.007	34.714	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.017	0.071	37.532	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	54	TYR	0	-0.037	-0.038	36.743	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.055	-0.046	34.616	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.010	-0.018	38.447	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.876	-0.886	41.259	0.118	0.118	0.000	0.000	0.000	0.000
54	A	58	GLN	0	-0.085	-0.051	40.229	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.042	0.023	43.155	0.003	0.003	0.000	0.000	0.000	0.000
56	A	60	PHE	0	-0.062	-0.039	35.942	0.002	0.002	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.043	-0.018	40.196	0.000	0.000	0.000	0.000	0.000	0.000
58	A	62	ARG	1	0.968	0.966	39.847	-0.125	-0.125	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.198	0.126	40.992	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.976	-1.036	37.061	0.155	0.155	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.030	0.034	35.462	0.008	0.008	0.000	0.000	0.000	0.000
62	A	66	GLY	0	0.074	0.043	34.690	0.012	0.012	0.000	0.000	0.000	0.000
63	A	67	PHE	0	-0.034	-0.020	33.158	0.008	0.008	0.000	0.000	0.000	0.000
64	A	68	ALA	0	0.015	-0.001	31.779	0.010	0.010	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.012	-0.009	30.165	0.019	0.019	0.000	0.000	0.000	0.000
66	A	70	SER	0	-0.024	-0.020	30.131	0.008	0.008	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.004	-0.005	27.993	0.001	0.001	0.000	0.000	0.000	0.000
68	A	72	ILE	0	-0.038	-0.020	25.288	0.011	0.011	0.000	0.000	0.000	0.000
69	A	73	SER	0	0.007	-0.018	25.528	0.015	0.015	0.000	0.000	0.000	0.000
70	A	74	ILE	0	0.037	0.039	27.151	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.014	0.045	22.059	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	76	TYR	0	-0.008	-0.014	22.134	0.008	0.008	0.000	0.000	0.000	0.000
73	A	77	GLY	0	-0.009	-0.019	23.626	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	78	PHE	0	-0.071	-0.044	23.214	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	79	SER	0	-0.013	0.016	20.082	0.007	0.007	0.000	0.000	0.000	0.000
76	A	80	LYS	1	0.960	0.974	19.815	-0.156	-0.156	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.046	-0.023	21.216	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	82	ILE	0	0.032	0.014	16.452	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	83	MET	0	0.003	-0.004	13.389	0.010	0.010	0.000	0.000	0.000	0.000
80	A	84	GLY	0	-0.039	-0.013	15.934	0.001	0.001	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.013	0.009	15.609	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	86	VAL	0	0.053	0.029	10.460	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	87	SER	0	0.025	0.010	11.954	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.954	-0.981	13.495	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.958	0.977	10.248	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	90	SER	0	-0.008	-0.056	8.674	-0.078	-0.078	0.000	0.000	0.000	0.000
87	A	91	ASN	0	-0.027	-0.030	9.212	-0.151	-0.151	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.018	-0.006	11.162	0.169	0.169	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.892	0.948	12.649	-0.228	-0.228	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.038	0.011	7.454	0.075	0.075	0.000	0.000	0.000	0.000
91	A	95	PHE	0	0.004	-0.019	9.490	0.150	0.150	0.000	0.000	0.000	0.000
92	A	96	LEU	0	0.007	0.048	10.955	0.017	0.017	0.000	0.000	0.000	0.000
93	A	97	PRO	0	0.004	-0.006	12.982	0.019	0.019	0.000	0.000	0.000	0.000
94	A	98	ALA	0	-0.023	-0.022	9.367	0.047	0.047	0.000	0.000	0.000	0.000
95	A	99	GLY	0	0.081	-0.014	11.294	0.072	0.072	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.027	-0.009	13.828	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	101	ILE	0	-0.003	0.011	14.201	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.030	-0.008	11.433	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.037	-0.015	14.588	-0.064	-0.064	0.000	0.000	0.000	0.000
100	A	104	ALA	0	-0.036	-0.031	18.021	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	105	ALA	0	-0.001	0.014	17.352	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.008	-0.002	18.144	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	107	MET	0	-0.008	0.003	20.490	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.011	-0.008	21.604	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	109	PHE	0	-0.055	-0.018	21.284	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	110	MET	0	-0.015	-0.018	23.904	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	111	GLY	0	-0.026	-0.026	27.138	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	112	PHE	0	0.036	0.018	26.334	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.000	0.015	26.101	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	114	PRO	0	0.048	0.016	29.168	0.000	0.000	0.000	0.000	0.000	0.000
111	A	115	TRP	0	0.015	0.012	26.304	0.008	0.008	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.011	-0.008	26.841	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.060	-0.008	28.945	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	118	SER	0	0.035	-0.012	30.930	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	119	SER	0	-0.012	-0.027	32.542	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	120	ILE	0	0.020	-0.003	34.367	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.049	-0.011	31.898	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	122	VAL	0	0.096	0.075	28.214	0.005	0.005	0.000	0.000	0.000	0.000
119	A	123	MET	0	-0.061	0.000	27.856	0.019	0.019	0.000	0.000	0.000	0.000
120	A	124	PHE	0	0.008	0.040	27.787	0.018	0.018	0.000	0.000	0.000	0.000
121	A	125	VAL	0	0.005	0.003	24.500	0.016	0.016	0.000	0.000	0.000	0.000
122	A	126	LEU	0	0.010	0.007	23.258	0.030	0.030	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.024	-0.005	23.037	0.039	0.039	0.000	0.000	0.000	0.000
124	A	128	PHE	0	-0.046	-0.027	21.960	0.016	0.016	0.000	0.000	0.000	0.000
125	A	129	LEU	0	0.004	0.007	18.472	0.014	0.014	0.000	0.000	0.000	0.000
126	A	130	CYS	0	-0.022	0.014	19.586	0.040	0.040	0.000	0.000	0.000	0.000
127	A	131	GLY	0	0.026	0.004	20.828	0.011	0.011	0.000	0.000	0.000	0.000
128	A	132	TRP	0	0.011	-0.003	15.117	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	133	PHE	0	-0.017	-0.003	14.049	0.031	0.031	0.000	0.000	0.000	0.000
130	A	134	GLN	0	0.014	-0.019	17.198	0.010	0.010	0.000	0.000	0.000	0.000
131	A	135	GLY	0	-0.035	-0.010	18.994	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	136	MET	0	-0.035	0.035	12.242	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	137	GLY	0	0.068	-0.009	16.145	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	138	TRP	0	-0.023	-0.015	17.998	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	139	PRO	0	0.025	0.011	16.952	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	140	PRO	0	-0.003	0.031	14.533	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	141	CYS	0	-0.011	-0.009	16.661	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.000	0.004	19.838	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.916	0.952	15.124	0.000	0.000	0.000	0.000	0.000	0.000
140	A	144	THR	0	-0.027	-0.016	18.361	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	145	MET	0	-0.060	-0.016	20.121	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	146	VAL	0	0.024	0.031	21.895	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	147	HIS	0	-0.054	-0.035	18.163	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	148	TRP	0	-0.040	0.001	22.949	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	149	TRP	0	0.070	-0.003	25.952	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	150	SER	0	0.118	0.067	28.792	0.008	0.008	0.000	0.000	0.000	0.000
147	A	151	GLN	0	-0.049	-0.045	30.640	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.917	0.977	31.487	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	153	GLU	-1	-0.880	-0.949	27.590	0.052	0.052	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.950	0.983	30.439	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	155	GLY	0	0.040	0.013	33.252	0.005	0.005	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.019	0.007	29.444	0.006	0.006	0.000	0.000	0.000	0.000
153	A	157	ILE	0	0.008	-0.014	27.100	0.012	0.012	0.000	0.000	0.000	0.000
154	A	158	VAL	0	-0.019	0.010	30.048	0.008	0.008	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.031	-0.021	31.443	0.007	0.007	0.000	0.000	0.000	0.000
156	A	160	VAL	0	0.046	0.030	25.875	0.008	0.008	0.000	0.000	0.000	0.000
157	A	161	TRP	0	-0.031	-0.026	29.162	0.015	0.015	0.000	0.000	0.000	0.000
158	A	162	ASN	0	0.025	-0.008	30.346	0.010	0.010	0.000	0.000	0.000	0.000
159	A	163	CYS	0	-0.006	0.018	31.553	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.056	0.026	27.017	0.008	0.008	0.000	0.000	0.000	0.000
161	A	165	HIS	1	0.847	0.927	28.754	-0.182	-0.182	0.000	0.000	0.000	0.000
162	A	166	ASN	0	-0.059	-0.052	30.188	0.011	0.011	0.000	0.000	0.000	0.000
163	A	167	VAL	0	0.026	0.021	30.427	0.002	0.002	0.000	0.000	0.000	0.000
164	A	168	GLY	0	0.027	0.023	28.367	0.003	0.003	0.000	0.000	0.000	0.000
165	A	169	GLY	0	-0.011	-0.010	29.387	0.008	0.008	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.052	0.025	30.859	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	171	ILE	0	0.010	0.004	31.159	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	172	PRO	0	-0.018	-0.010	29.917	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	173	PRO	0	0.047	0.017	31.992	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	LEU	0	0.040	0.019	35.230	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.032	0.004	30.011	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	PHE	0	0.023	0.027	33.316	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.024	-0.010	34.964	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	178	LEU	0	0.000	-0.002	35.644	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	179	GLY	0	-0.039	-0.063	34.822	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	180	MET	0	-0.053	-0.020	35.780	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	181	ALA	0	-0.009	0.002	38.833	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	182	TRP	0	-0.052	-0.036	33.913	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	PHE	0	-0.013	-0.014	31.832	0.007	0.007	0.000	0.000	0.000	0.000
180	A	184	ASN	0	0.013	0.012	36.565	0.007	0.007	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.865	-0.913	35.767	0.187	0.187	0.000	0.000	0.000	0.000
182	A	186	TRP	0	0.035	0.005	37.173	0.007	0.007	0.000	0.000	0.000	0.000
183	A	187	HIS	0	-0.026	-0.018	34.281	0.009	0.009	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.059	-0.041	32.269	0.009	0.009	0.000	0.000	0.000	0.000
185	A	189	ALA	0	0.139	0.079	32.830	0.012	0.012	0.000	0.000	0.000	0.000
186	A	190	LEU	0	-0.077	-0.045	29.257	0.006	0.006	0.000	0.000	0.000	0.000
187	A	191	TYR	0	0.049	0.014	27.507	0.024	0.024	0.000	0.000	0.000	0.000
188	A	192	MET	0	-0.011	0.052	27.139	0.027	0.027	0.000	0.000	0.000	0.000
189	A	193	PRO	0	-0.041	-0.036	28.210	0.014	0.014	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.011	0.000	23.583	0.014	0.014	0.000	0.000	0.000	0.000
191	A	195	PHE	0	-0.002	0.000	23.329	0.045	0.045	0.000	0.000	0.000	0.000
192	A	196	CYS	0	0.035	0.008	23.794	0.025	0.025	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.017	0.020	22.278	0.013	0.013	0.000	0.000	0.000	0.000
194	A	198	ILE	0	0.002	0.007	18.966	0.039	0.039	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.023	0.000	19.370	0.041	0.041	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.011	0.003	21.394	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	201	ALA	0	0.036	0.014	16.844	0.000	0.000	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.007	0.009	16.146	0.043	0.043	0.000	0.000	0.000	0.000
199	A	203	PHE	0	0.034	0.020	17.908	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.031	-0.013	17.677	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	205	PHE	0	0.011	-0.014	10.845	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	206	ALA	0	-0.056	-0.029	15.944	-0.054	-0.054	0.000	0.000	0.000	0.000
203	A	207	MET	0	-0.057	-0.026	17.922	-0.061	-0.061	0.000	0.000	0.000	0.000
204	A	208	MET	0	-0.010	0.027	16.131	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.909	0.933	16.210	-0.120	-0.120	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.817	-0.902	13.974	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	211	THR	0	-0.012	-0.037	17.241	0.003	0.003	0.000	0.000	0.000	0.000
208	A	212	PRO	0	-0.018	0.008	16.982	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	213	GLN	0	-0.003	-0.016	16.030	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	214	SER	0	0.098	0.095	18.121	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	215	CYS	0	-0.027	0.004	21.044	0.001	0.001	0.000	0.000	0.000	0.000
212	A	216	GLY	0	0.030	-0.019	21.744	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.065	-0.037	22.727	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	218	PRO	0	-0.006	0.006	23.422	0.011	0.011	0.000	0.000	0.000	0.000
215	A	219	PRO	0	0.030	-0.009	23.897	0.002	0.002	0.000	0.000	0.000	0.000
216	A	220	ILE	0	0.015	0.026	27.092	0.001	0.001	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.885	-0.992	29.775	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-1.011	-0.953	32.423	0.004	0.004	0.000	0.000	0.000	0.000
219	A	223	TYR	0	-0.060	-0.048	33.188	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.896	0.962	32.207	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	225	ASN	0	-0.018	-0.021	30.959	0.003	0.003	0.000	0.000	0.000	0.000
222	A	226	ASP	-1	-0.939	-0.948	29.078	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	240	THR	0	-0.002	-0.002	31.492	0.000	0.000	0.000	0.000	0.000	0.000
224	A	241	ALA	0	0.031	0.019	29.502	0.003	0.003	0.000	0.000	0.000	0.000
225	A	242	LYS	1	1.000	0.982	27.258	-0.067	-0.067	0.000	0.000	0.000	0.000
226	A	243	GLN	0	0.086	0.039	30.658	0.002	0.002	0.000	0.000	0.000	0.000
227	A	244	ILE	0	0.050	0.031	33.592	0.002	0.002	0.000	0.000	0.000	0.000
228	A	245	PHE	0	-0.011	0.001	33.038	0.001	0.001	0.000	0.000	0.000	0.000
229	A	246	MET	0	0.051	0.010	33.983	0.002	0.002	0.000	0.000	0.000	0.000
230	A	247	GLN	0	-0.053	-0.040	36.960	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	248	TYR	0	-0.044	-0.029	38.386	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	249	VAL	0	-0.030	0.000	35.998	0.001	0.001	0.000	0.000	0.000	0.000
233	A	250	LEU	0	0.008	0.006	37.240	0.002	0.002	0.000	0.000	0.000	0.000
234	A	251	PRO	0	-0.016	0.023	39.612	0.001	0.001	0.000	0.000	0.000	0.000
235	A	252	ASN	0	0.077	0.006	41.571	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	253	LYS	1	0.979	0.970	43.921	-0.034	-0.034	0.000	0.000	0.000	0.000
237	A	254	LEU	0	0.029	0.034	45.984	0.002	0.002	0.000	0.000	0.000	0.000
238	A	255	LEU	0	0.012	0.001	38.552	0.002	0.002	0.000	0.000	0.000	0.000
239	A	256	TRP	0	-0.052	-0.027	38.396	0.007	0.007	0.000	0.000	0.000	0.000
240	A	257	TYR	0	0.018	0.014	42.525	0.004	0.004	0.000	0.000	0.000	0.000
241	A	258	ILE	0	0.075	0.042	40.945	0.002	0.002	0.000	0.000	0.000	0.000
242	A	259	ALA	0	-0.036	0.000	38.392	0.005	0.005	0.000	0.000	0.000	0.000
243	A	260	ILE	0	-0.028	-0.020	39.822	0.005	0.005	0.000	0.000	0.000	0.000
244	A	261	ALA	0	0.011	0.014	41.964	0.001	0.001	0.000	0.000	0.000	0.000
245	A	262	ASN	0	0.017	-0.038	37.328	0.004	0.004	0.000	0.000	0.000	0.000
246	A	263	VAL	0	-0.053	-0.006	38.179	0.005	0.005	0.000	0.000	0.000	0.000
247	A	264	PHE	0	0.027	0.016	39.460	0.006	0.006	0.000	0.000	0.000	0.000
248	A	265	VAL	0	-0.005	0.019	40.191	0.000	0.000	0.000	0.000	0.000	0.000
249	A	266	TYR	0	-0.023	-0.028	33.324	0.007	0.007	0.000	0.000	0.000	0.000
250	A	267	LEU	0	-0.030	0.028	37.994	0.007	0.007	0.000	0.000	0.000	0.000
251	A	268	LEU	0	0.011	0.014	39.935	0.002	0.002	0.000	0.000	0.000	0.000
252	A	269	ARG	1	0.902	0.956	34.608	-0.139	-0.139	0.000	0.000	0.000	0.000
253	A	270	TYR	0	-0.018	-0.039	32.318	0.010	0.010	0.000	0.000	0.000	0.000
254	A	271	GLY	0	0.094	0.070	37.397	0.004	0.004	0.000	0.000	0.000	0.000
255	A	272	ILE	0	-0.023	-0.015	40.046	0.000	0.000	0.000	0.000	0.000	0.000
256	A	273	LEU	0	-0.059	-0.018	35.692	0.000	0.000	0.000	0.000	0.000	0.000
257	A	274	ASP	-1	-0.926	-0.966	34.908	0.178	0.178	0.000	0.000	0.000	0.000
258	A	275	TRP	0	0.028	-0.014	37.348	0.005	0.005	0.000	0.000	0.000	0.000
259	A	276	SER	0	-0.053	-0.030	40.308	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	277	PRO	0	-0.048	-0.018	38.185	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	278	THR	0	0.036	-0.007	40.450	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	279	TYR	0	0.046	0.029	42.390	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	280	LEU	0	-0.044	-0.011	44.530	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	281	LYS	1	0.904	0.908	44.348	-0.119	-0.119	0.000	0.000	0.000	0.000
265	A	282	GLU	-1	-0.904	-0.917	46.422	0.110	0.110	0.000	0.000	0.000	0.000
266	A	283	VAL	0	0.009	-0.012	48.647	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	284	LYS	1	0.814	0.914	50.211	-0.083	-0.083	0.000	0.000	0.000	0.000
268	A	285	HIS	0	0.017	0.043	49.794	0.004	0.004	0.000	0.000	0.000	0.000
269	A	286	PHE	0	-0.038	-0.002	50.328	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	287	ALA	0	0.017	-0.021	48.206	0.000	0.000	0.000	0.000	0.000	0.000
271	A	288	LEU	0	-0.010	0.021	40.897	0.001	0.001	0.000	0.000	0.000	0.000
272	A	289	ASP	-1	-0.891	-0.956	43.349	0.119	0.119	0.000	0.000	0.000	0.000
273	A	290	LYS	1	0.992	0.978	43.928	-0.088	-0.088	0.000	0.000	0.000	0.000
274	A	291	SER	0	0.030	0.033	41.949	0.001	0.001	0.000	0.000	0.000	0.000
275	A	292	SER	0	0.023	-0.007	38.999	0.000	0.000	0.000	0.000	0.000	0.000
276	A	293	TRP	0	-0.011	0.005	39.842	0.007	0.007	0.000	0.000	0.000	0.000
277	A	294	ALA	0	0.018	0.007	42.140	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	295	TYR	0	0.056	0.027	33.609	0.000	0.000	0.000	0.000	0.000	0.000
279	A	296	PHE	0	-0.035	-0.008	36.480	0.002	0.002	0.000	0.000	0.000	0.000
280	A	297	LEU	0	-0.018	-0.016	38.286	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	298	TYR	0	-0.018	0.005	38.298	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	299	GLU	-1	-0.879	-0.944	33.785	0.174	0.174	0.000	0.000	0.000	0.000
283	A	300	TYR	0	-0.033	-0.041	32.916	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	301	ALA	0	-0.011	0.008	37.861	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.054	0.025	38.884	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	303	ILE	0	-0.057	-0.034	35.477	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	304	PRO	0	0.011	-0.009	38.639	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	305	GLY	0	0.107	0.061	42.197	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	306	THR	0	-0.006	0.015	38.110	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	307	LEU	0	-0.053	-0.019	39.865	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	308	LEU	0	0.008	0.001	41.210	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	309	CYS	0	-0.102	-0.030	42.747	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	310	GLY	0	0.002	0.002	42.691	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	311	TRP	0	0.041	0.025	43.553	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	312	MET	0	-0.004	-0.006	46.345	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	313	SER	0	-0.038	-0.019	45.749	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	314	ASP	-1	-0.972	-0.981	46.151	0.046	0.046	0.000	0.000	0.000	0.000
298	A	315	LYS	1	0.967	0.983	48.127	-0.045	-0.045	0.000	0.000	0.000	0.000
299	A	316	VAL	0	-0.055	-0.041	51.321	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	317	PHE	0	-0.032	-0.006	50.020	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	318	ARG	1	0.893	0.953	52.059	-0.036	-0.036	0.000	0.000	0.000	0.000
302	A	319	GLY	0	0.089	0.050	48.055	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	320	ASN	0	-0.028	0.001	48.181	0.002	0.002	0.000	0.000	0.000	0.000
304	A	321	ARG	1	0.976	0.976	41.939	-0.053	-0.053	0.000	0.000	0.000	0.000
305	A	322	GLY	0	0.081	0.036	46.446	0.003	0.003	0.000	0.000	0.000	0.000
306	A	323	ALA	0	0.015	-0.010	47.667	0.002	0.002	0.000	0.000	0.000	0.000
307	A	324	THR	0	0.008	0.007	46.278	0.000	0.000	0.000	0.000	0.000	0.000
308	A	325	GLY	0	0.014	0.012	46.038	0.003	0.003	0.000	0.000	0.000	0.000
309	A	326	VAL	0	0.030	0.017	46.722	0.002	0.002	0.000	0.000	0.000	0.000
310	A	327	PHE	0	0.005	0.033	50.187	0.000	0.000	0.000	0.000	0.000	0.000
311	A	328	PHE	0	0.016	-0.007	45.780	0.001	0.001	0.000	0.000	0.000	0.000
312	A	329	MET	0	0.010	-0.009	44.538	0.002	0.002	0.000	0.000	0.000	0.000
313	A	330	THR	0	-0.021	-0.029	47.855	0.001	0.001	0.000	0.000	0.000	0.000
314	A	331	LEU	0	0.007	-0.006	50.228	0.000	0.000	0.000	0.000	0.000	0.000
315	A	332	VAL	0	-0.008	0.010	45.572	0.001	0.001	0.000	0.000	0.000	0.000
316	A	333	THR	0	-0.021	-0.006	48.306	0.002	0.002	0.000	0.000	0.000	0.000
317	A	334	ILE	0	-0.007	-0.002	50.322	0.000	0.000	0.000	0.000	0.000	0.000
318	A	335	ALA	0	0.028	0.005	49.892	0.000	0.000	0.000	0.000	0.000	0.000
319	A	336	THR	0	0.040	0.005	47.623	0.002	0.002	0.000	0.000	0.000	0.000
320	A	337	ILE	0	0.000	-0.008	49.720	0.001	0.001	0.000	0.000	0.000	0.000
321	A	338	VAL	0	-0.019	0.027	53.108	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	339	TYR	0	-0.008	0.000	49.875	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	340	TRP	0	-0.006	0.013	51.780	0.002	0.002	0.000	0.000	0.000	0.000
324	A	341	MET	0	-0.059	-0.009	52.626	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	342	ASN	0	-0.049	-0.045	54.132	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	343	PRO	0	0.095	0.077	55.242	0.002	0.002	0.000	0.000	0.000	0.000
327	A	344	ALA	0	0.037	0.007	55.380	0.002	0.002	0.000	0.000	0.000	0.000
328	A	345	GLY	0	-0.022	-0.024	56.469	0.000	0.000	0.000	0.000	0.000	0.000
329	A	346	ASN	0	-0.037	-0.075	50.877	0.002	0.002	0.000	0.000	0.000	0.000
330	A	347	PRO	0	0.040	0.031	52.345	0.002	0.002	0.000	0.000	0.000	0.000
331	A	348	THR	0	-0.040	-0.024	52.094	0.004	0.004	0.000	0.000	0.000	0.000
332	A	349	VAL	0	-0.028	0.011	53.423	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	350	ASP	-1	-0.680	-0.889	47.853	0.095	0.095	0.000	0.000	0.000	0.000
334	A	351	MET	0	-0.012	0.025	46.558	0.003	0.003	0.000	0.000	0.000	0.000
335	A	352	ILE	0	0.029	0.003	47.671	0.003	0.003	0.000	0.000	0.000	0.000
336	A	353	CYS	0	-0.040	-0.002	48.460	0.001	0.001	0.000	0.000	0.000	0.000
337	A	354	MET	0	-0.031	-0.010	43.955	0.003	0.003	0.000	0.000	0.000	0.000
338	A	355	ILE	0	-0.035	-0.022	44.310	0.003	0.003	0.000	0.000	0.000	0.000
339	A	356	VAL	0	-0.031	-0.018	45.137	0.000	0.000	0.000	0.000	0.000	0.000
340	A	357	ILE	0	-0.011	0.005	43.423	0.001	0.001	0.000	0.000	0.000	0.000
341	A	358	GLY	0	0.027	-0.006	41.375	0.001	0.001	0.000	0.000	0.000	0.000
342	A	359	PHE	0	-0.071	-0.016	41.562	0.000	0.000	0.000	0.000	0.000	0.000
343	A	360	LEU	0	-0.005	-0.012	43.082	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	361	ILE	0	-0.014	0.036	39.641	0.000	0.000	0.000	0.000	0.000	0.000
345	A	362	TYR	0	-0.026	-0.032	33.702	0.006	0.006	0.000	0.000	0.000	0.000
346	A	363	GLY	0	0.057	0.009	39.266	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	364	PRO	0	-0.002	-0.030	41.519	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	365	VAL	0	-0.025	0.011	35.296	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	366	MET	0	-0.013	-0.008	37.002	0.000	0.000	0.000	0.000	0.000	0.000
350	A	367	LEU	0	0.017	-0.004	38.020	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	368	ILE	0	0.049	0.043	39.336	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	369	GLY	0	0.010	0.022	36.669	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	370	LEU	0	-0.050	-0.048	37.499	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	371	HIS	0	-0.008	-0.006	39.443	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	372	ALA	0	-0.028	-0.029	38.184	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	373	LEU	0	-0.112	-0.048	36.424	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	374	GLU	-1	-0.849	-0.923	39.686	0.043	0.043	0.000	0.000	0.000	0.000
358	A	375	LEU	0	-0.051	0.002	42.334	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	376	ALA	0	-0.023	-0.020	40.361	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	377	PRO	0	0.026	0.011	41.606	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	378	LYS	1	1.018	0.992	39.867	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	379	LYS	1	0.967	0.995	30.915	-0.019	-0.019	0.000	0.000	0.000	0.000
363	A	380	ALA	0	0.006	0.009	35.318	0.004	0.004	0.000	0.000	0.000	0.000
364	A	381	ALA	0	0.103	0.055	36.104	0.006	0.006	0.000	0.000	0.000	0.000
365	A	382	GLY	0	0.038	0.032	32.848	0.006	0.006	0.000	0.000	0.000	0.000
366	A	383	THR	0	-0.035	-0.037	30.404	0.007	0.007	0.000	0.000	0.000	0.000
367	A	384	ALA	0	-0.003	0.001	32.775	0.005	0.005	0.000	0.000	0.000	0.000
368	A	385	ALA	0	0.042	-0.004	34.573	0.004	0.004	0.000	0.000	0.000	0.000
369	A	386	GLY	0	-0.038	-0.003	31.226	0.007	0.007	0.000	0.000	0.000	0.000
370	A	387	PHE	0	-0.026	-0.014	31.960	0.009	0.009	0.000	0.000	0.000	0.000
371	A	388	THR	0	-0.012	-0.006	33.496	0.007	0.007	0.000	0.000	0.000	0.000
372	A	389	GLY	0	0.033	0.030	32.435	0.004	0.004	0.000	0.000	0.000	0.000
373	A	390	LEU	0	-0.018	-0.011	27.184	0.008	0.008	0.000	0.000	0.000	0.000
374	A	391	PHE	0	0.022	0.008	31.478	0.004	0.004	0.000	0.000	0.000	0.000
375	A	392	GLY	0	0.027	0.003	34.656	0.001	0.001	0.000	0.000	0.000	0.000
376	A	393	TYR	0	-0.038	-0.028	28.308	0.010	0.010	0.000	0.000	0.000	0.000
377	A	394	LEU	0	-0.030	0.008	29.316	0.007	0.007	0.000	0.000	0.000	0.000
378	A	395	GLY	0	0.049	0.016	31.992	0.004	0.004	0.000	0.000	0.000	0.000
379	A	396	GLY	0	0.038	0.009	35.488	0.000	0.000	0.000	0.000	0.000	0.000
380	A	397	SER	0	-0.033	-0.046	32.678	0.003	0.003	0.000	0.000	0.000	0.000
381	A	398	VAL	0	0.016	0.025	33.074	0.000	0.000	0.000	0.000	0.000	0.000
382	A	399	ALA	0	0.010	-0.005	35.192	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	400	ALA	0	-0.001	-0.030	36.560	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	401	SER	0	-0.032	-0.008	35.037	0.002	0.002	0.000	0.000	0.000	0.000
385	A	402	ALA	0	-0.006	-0.015	36.156	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	403	ILE	0	-0.012	-0.002	37.936	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	404	VAL	0	0.018	0.022	41.122	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	405	GLY	0	0.050	0.030	41.026	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	406	TYR	0	0.015	0.015	38.553	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	407	THR	0	-0.172	-0.068	43.920	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	408	VAL	0	-0.013	-0.025	45.415	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	409	ASP	-1	-0.894	-0.928	44.728	0.103	0.103	0.000	0.000	0.000	0.000
393	A	410	PHE	0	-0.063	-0.031	47.437	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	411	PHE	0	-0.068	-0.026	50.225	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	412	GLY	0	0.070	0.040	51.232	0.001	0.001	0.000	0.000	0.000	0.000
396	A	413	TRP	0	0.084	0.029	43.639	0.002	0.002	0.000	0.000	0.000	0.000
397	A	414	ASP	-1	-0.840	-0.939	49.637	0.076	0.076	0.000	0.000	0.000	0.000
398	A	415	GLY	0	-0.072	-0.044	51.102	0.000	0.000	0.000	0.000	0.000	0.000
399	A	416	GLY	0	0.067	0.029	47.095	0.001	0.001	0.000	0.000	0.000	0.000
400	A	417	PHE	0	0.018	-0.013	47.260	0.001	0.001	0.000	0.000	0.000	0.000
401	A	418	MET	0	-0.029	0.015	49.032	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	419	VAL	0	0.030	0.022	45.088	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	420	MET	0	-0.021	0.015	43.923	0.001	0.001	0.000	0.000	0.000	0.000
404	A	421	ILE	0	0.000	-0.012	46.374	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	422	GLY	0	0.021	0.005	49.581	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	423	GLY	0	0.021	-0.015	45.864	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	424	SER	0	-0.048	-0.034	46.474	0.000	0.000	0.000	0.000	0.000	0.000
408	A	425	ILE	0	0.000	0.015	47.395	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	426	LEU	0	0.016	0.008	47.883	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	427	ALA	0	0.009	0.022	45.200	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	428	VAL	0	0.031	0.020	46.770	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	429	ILE	0	0.049	0.027	49.724	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	430	LEU	0	-0.032	-0.040	45.970	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	431	LEU	0	-0.031	-0.026	45.207	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	432	ILE	0	-0.022	-0.004	48.333	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	433	VAL	0	0.002	0.019	50.421	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	434	VAL	0	-0.039	-0.018	45.728	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	435	MET	0	0.004	0.004	49.113	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	436	ILE	0	-0.025	-0.014	51.338	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	437	GLY	0	-0.029	-0.020	51.726	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	438	GLU	-1	-0.910	-0.964	48.363	0.044	0.044	0.000	0.000	0.000	0.000
422	A	439	LYS	1	0.970	0.977	50.787	-0.039	-0.039	0.000	0.000	0.000	0.000
423	A	440	ARG	1	0.980	0.988	54.258	-0.035	-0.035	0.000	0.000	0.000	0.000
424	A	441	ARG	1	0.932	0.971	46.056	-0.036	-0.036	0.000	0.000	0.000	0.000
425	A	442	HIS	0	-0.041	-0.019	53.576	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	443	GLU	-1	-0.924	-0.967	54.655	0.025	0.025	0.000	0.000	0.000	0.000
427	A	444	GLN	0	-0.021	-0.017	55.857	0.000	0.000	0.000	0.000	0.000	0.000
428	A	445	LEU	0	-0.022	0.013	52.779	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	446	LEU	0	0.024	0.007	56.802	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	447	GLN	0	-0.054	-0.053	59.213	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	448	GLU	-1	-0.949	-0.964	55.743	0.015	0.015	0.000	0.000	0.000	0.000
432	A	449	LEU	0	-0.069	-0.034	58.844	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	450	VAL	0	-0.059	-0.015	62.036	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	451	PRO	0	0.008	0.029	61.716	-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:5:PHE)