FMO DATABASE

FMODB ID: 6NZ3Z

Calculation Name: 4YB9-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YB9

Chain ID: D

ChEMBL ID:

UniProt ID: P58353

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	437
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7782527.620408
FMO2-HF: Nuclear repulsion	7615147.85446
FMO2-HF: Total energy	-167379.765948
FMO2-MP2: Total energy	-167867.43729

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(D:19:LEU)

Summations of interaction energy for fragment #1(D:19:LEU)

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.
-4.066	0.317	0.69	-1.93	-3.143	-0.002

Interaction energy analysis for fragmet #1(D:19:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.008

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	D	21	THR	0	0.021	0.006	3.072	-4.187	-1.619	0.065	-1.213	-1.420	-0.001
4	D	22	LEU	0	-0.005	-0.003	2.550	-1.135	0.181	0.625	-0.560	-1.381	-0.001
5	D	23	ILE	0	-0.012	-0.008	4.071	0.176	0.675	0.000	-0.157	-0.342	0.000
6	D	24	ALA	0	0.026	0.012	6.045	0.282	0.282	0.000	0.000	0.000	0.000
7	D	25	ALA	0	-0.015	0.008	7.521	0.140	0.140	0.000	0.000	0.000	0.000
8	D	26	PHE	0	-0.018	-0.003	7.567	0.091	0.091	0.000	0.000	0.000	0.000
9	D	27	GLY	0	0.042	0.016	11.300	0.032	0.032	0.000	0.000	0.000	0.000
10	D	28	SER	0	-0.003	-0.018	12.732	0.029	0.029	0.000	0.000	0.000	0.000
11	D	29	SER	0	-0.003	0.001	15.265	0.010	0.010	0.000	0.000	0.000	0.000
12	D	30	PHE	0	0.026	0.025	14.699	0.012	0.012	0.000	0.000	0.000	0.000
13	D	31	GLN	0	0.006	0.019	16.535	0.022	0.022	0.000	0.000	0.000	0.000
14	D	32	TYR	0	0.002	0.003	18.924	0.014	0.014	0.000	0.000	0.000	0.000
15	D	33	GLY	0	0.033	0.006	19.968	0.008	0.008	0.000	0.000	0.000	0.000
16	D	34	TYR	0	-0.054	-0.029	19.827	0.007	0.007	0.000	0.000	0.000	0.000
17	D	35	ASN	0	-0.020	-0.038	21.719	0.011	0.011	0.000	0.000	0.000	0.000
18	D	36	VAL	0	-0.052	0.000	24.431	0.002	0.002	0.000	0.000	0.000	0.000
19	D	37	ALA	0	0.036	0.016	24.631	0.003	0.003	0.000	0.000	0.000	0.000
20	D	38	ALA	0	-0.025	-0.008	24.994	0.004	0.004	0.000	0.000	0.000	0.000
21	D	39	ILE	0	-0.027	-0.009	26.857	0.004	0.004	0.000	0.000	0.000	0.000
22	D	40	ASN	0	0.005	-0.010	29.640	-0.001	-0.001	0.000	0.000	0.000	0.000
23	D	41	SER	0	-0.016	0.001	29.994	0.000	0.000	0.000	0.000	0.000	0.000
24	D	42	PRO	0	0.020	0.013	30.137	0.001	0.001	0.000	0.000	0.000	0.000
25	D	43	SER	0	-0.053	-0.037	33.088	0.000	0.000	0.000	0.000	0.000	0.000
26	D	44	GLU	-1	-0.966	-0.974	35.682	0.012	0.012	0.000	0.000	0.000	0.000
27	D	45	PHE	0	0.093	0.042	34.877	0.000	0.000	0.000	0.000	0.000	0.000
28	D	46	MET	0	-0.052	-0.013	33.781	0.000	0.000	0.000	0.000	0.000	0.000
29	D	47	LYS	1	0.886	0.945	37.828	-0.005	-0.005	0.000	0.000	0.000	0.000
30	D	48	ASP	-1	-0.831	-0.912	40.973	0.014	0.014	0.000	0.000	0.000	0.000
31	D	49	PHE	0	-0.026	-0.002	39.437	-0.001	-0.001	0.000	0.000	0.000	0.000
32	D	50	TYR	0	-0.047	-0.058	37.247	0.000	0.000	0.000	0.000	0.000	0.000
33	D	51	ALA	0	0.016	0.008	42.607	-0.001	-0.001	0.000	0.000	0.000	0.000
34	D	52	TYR	0	0.050	0.020	42.251	0.000	0.000	0.000	0.000	0.000	0.000
35	D	53	THR	0	-0.048	-0.025	42.936	0.000	0.000	0.000	0.000	0.000	0.000
36	D	54	TYR	0	-0.074	-0.034	45.581	-0.001	-0.001	0.000	0.000	0.000	0.000
37	D	55	TYR	0	0.090	0.045	48.187	0.000	0.000	0.000	0.000	0.000	0.000
38	D	56	ASP	-1	-0.902	-0.947	47.936	0.017	0.017	0.000	0.000	0.000	0.000
39	D	57	ARG	1	0.743	0.856	44.458	-0.017	-0.017	0.000	0.000	0.000	0.000
40	D	58	VAL	0	-0.044	-0.007	50.876	-0.001	-0.001	0.000	0.000	0.000	0.000
41	D	59	GLY	0	-0.030	0.001	53.491	-0.001	-0.001	0.000	0.000	0.000	0.000
42	D	60	GLU	-1	-0.963	-0.983	55.488	0.005	0.005	0.000	0.000	0.000	0.000
43	D	61	TYR	0	0.027	-0.004	51.576	0.000	0.000	0.000	0.000	0.000	0.000
44	D	62	MET	0	-0.050	0.001	45.041	-0.001	-0.001	0.000	0.000	0.000	0.000
45	D	63	ASN	0	0.029	0.007	50.540	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	64	GLU	-1	-0.807	-0.911	49.087	0.004	0.004	0.000	0.000	0.000	0.000
47	D	65	PHE	0	-0.026	0.000	47.842	-0.001	-0.001	0.000	0.000	0.000	0.000
48	D	66	TYR	0	-0.005	-0.014	47.366	-0.001	-0.001	0.000	0.000	0.000	0.000
49	D	67	LEU	0	0.060	0.027	43.565	0.000	0.000	0.000	0.000	0.000	0.000
50	D	68	THR	0	-0.015	-0.007	43.373	0.000	0.000	0.000	0.000	0.000	0.000
51	D	69	LEU	0	-0.045	-0.004	42.620	-0.001	-0.001	0.000	0.000	0.000	0.000
52	D	70	LEU	0	0.027	0.008	41.510	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	71	TRP	0	0.042	0.018	34.412	0.000	0.000	0.000	0.000	0.000	0.000
54	D	72	SER	0	0.023	-0.007	37.899	-0.001	-0.001	0.000	0.000	0.000	0.000
55	D	73	VAL	0	-0.043	-0.002	38.015	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	74	THR	0	-0.007	0.017	34.647	-0.001	-0.001	0.000	0.000	0.000	0.000
57	D	75	VAL	0	0.006	0.028	33.039	-0.001	-0.001	0.000	0.000	0.000	0.000
58	D	76	SER	0	-0.017	-0.034	33.004	-0.003	-0.003	0.000	0.000	0.000	0.000
59	D	77	MET	0	0.023	-0.012	34.359	-0.004	-0.004	0.000	0.000	0.000	0.000
60	D	78	PHE	0	0.004	0.032	24.732	-0.002	-0.002	0.000	0.000	0.000	0.000
61	D	79	PRO	0	-0.022	-0.003	29.786	-0.004	-0.004	0.000	0.000	0.000	0.000
62	D	80	PHE	0	-0.002	0.000	30.798	-0.003	-0.003	0.000	0.000	0.000	0.000
63	D	81	GLY	0	0.028	0.005	30.929	-0.001	-0.001	0.000	0.000	0.000	0.000
64	D	82	GLY	0	0.021	0.005	27.933	-0.003	-0.003	0.000	0.000	0.000	0.000
65	D	83	PHE	0	0.001	-0.015	28.883	-0.005	-0.005	0.000	0.000	0.000	0.000
66	D	84	LEU	0	-0.002	0.010	31.470	-0.003	-0.003	0.000	0.000	0.000	0.000
67	D	85	GLY	0	0.040	0.008	28.125	0.000	0.000	0.000	0.000	0.000	0.000
68	D	86	SER	0	-0.088	-0.039	27.151	-0.005	-0.005	0.000	0.000	0.000	0.000
69	D	87	LEU	0	-0.029	-0.020	28.171	-0.004	-0.004	0.000	0.000	0.000	0.000
70	D	88	MET	0	-0.026	-0.007	28.953	0.000	0.000	0.000	0.000	0.000	0.000
71	D	89	VAL	0	0.028	0.010	24.421	-0.001	-0.001	0.000	0.000	0.000	0.000
72	D	90	GLY	0	-0.011	0.004	27.187	-0.002	-0.002	0.000	0.000	0.000	0.000
73	D	91	PRO	0	0.011	0.003	29.689	-0.002	-0.002	0.000	0.000	0.000	0.000
74	D	92	LEU	0	0.046	0.040	26.200	0.001	0.001	0.000	0.000	0.000	0.000
75	D	93	VAL	0	0.031	0.015	23.210	-0.001	-0.001	0.000	0.000	0.000	0.000
76	D	94	ASN	0	-0.077	-0.035	25.119	-0.010	-0.010	0.000	0.000	0.000	0.000
77	D	95	ASN	0	-0.034	-0.014	27.643	0.004	0.004	0.000	0.000	0.000	0.000
78	D	96	LEU	0	0.027	0.021	24.262	0.001	0.001	0.000	0.000	0.000	0.000
79	D	97	GLY	0	0.055	0.035	22.597	-0.002	-0.002	0.000	0.000	0.000	0.000
80	D	98	ARG	1	0.752	0.830	18.811	0.107	0.107	0.000	0.000	0.000	0.000
81	D	99	LYS	1	0.845	0.905	13.869	0.104	0.104	0.000	0.000	0.000	0.000
82	D	100	GLY	0	0.062	0.040	17.678	0.011	0.011	0.000	0.000	0.000	0.000
83	D	101	THR	0	-0.023	-0.028	20.677	0.013	0.013	0.000	0.000	0.000	0.000
84	D	102	LEU	0	0.013	0.011	15.361	0.006	0.006	0.000	0.000	0.000	0.000
85	D	103	LEU	0	0.006	0.007	15.654	0.011	0.011	0.000	0.000	0.000	0.000
86	D	104	PHE	0	0.000	0.002	19.011	0.013	0.013	0.000	0.000	0.000	0.000
87	D	105	ASN	0	0.035	-0.004	20.123	-0.003	-0.003	0.000	0.000	0.000	0.000
88	D	106	ASN	0	-0.016	-0.014	16.579	0.015	0.015	0.000	0.000	0.000	0.000
89	D	107	ILE	0	0.007	-0.010	20.107	0.013	0.013	0.000	0.000	0.000	0.000
90	D	108	PHE	0	-0.046	-0.014	22.535	0.005	0.005	0.000	0.000	0.000	0.000
91	D	109	SER	0	0.025	-0.024	21.650	0.000	0.000	0.000	0.000	0.000	0.000
92	D	110	ILE	0	-0.019	-0.006	20.568	0.005	0.005	0.000	0.000	0.000	0.000
93	D	111	VAL	0	0.016	0.022	24.432	0.004	0.004	0.000	0.000	0.000	0.000
94	D	112	PRO	0	0.002	0.004	26.341	0.002	0.002	0.000	0.000	0.000	0.000
95	D	113	ALA	0	-0.008	0.007	24.307	0.001	0.001	0.000	0.000	0.000	0.000
96	D	114	LEU	0	0.007	0.000	26.371	0.004	0.004	0.000	0.000	0.000	0.000
97	D	115	LEU	0	-0.036	-0.014	28.651	0.000	0.000	0.000	0.000	0.000	0.000
98	D	116	MET	0	-0.025	-0.022	27.308	-0.002	-0.002	0.000	0.000	0.000	0.000
99	D	117	GLY	0	-0.009	0.002	29.269	0.001	0.001	0.000	0.000	0.000	0.000
100	D	118	PHE	0	0.004	0.002	30.049	0.003	0.003	0.000	0.000	0.000	0.000
101	D	119	SER	0	0.000	-0.017	33.391	-0.003	-0.003	0.000	0.000	0.000	0.000
102	D	120	GLU	-1	-0.937	-0.961	34.557	0.043	0.043	0.000	0.000	0.000	0.000
103	D	121	LEU	0	-0.023	-0.008	36.306	-0.001	-0.001	0.000	0.000	0.000	0.000
104	D	122	ALA	0	-0.042	-0.010	39.131	-0.001	-0.001	0.000	0.000	0.000	0.000
105	D	123	LYS	1	0.949	0.958	39.787	-0.013	-0.013	0.000	0.000	0.000	0.000
106	D	124	SER	0	0.080	0.054	37.900	0.000	0.000	0.000	0.000	0.000	0.000
107	D	125	PHE	0	-0.025	-0.036	38.289	-0.002	-0.002	0.000	0.000	0.000	0.000
108	D	126	GLU	-1	-0.952	-0.959	37.477	0.011	0.011	0.000	0.000	0.000	0.000
109	D	127	MET	0	-0.005	-0.010	35.053	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	128	ILE	0	0.052	0.045	33.273	0.001	0.001	0.000	0.000	0.000	0.000
111	D	129	ILE	0	-0.013	0.000	33.908	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	130	VAL	0	-0.004	-0.013	34.804	-0.003	-0.003	0.000	0.000	0.000	0.000
113	D	131	ALA	0	0.011	0.015	30.636	-0.002	-0.002	0.000	0.000	0.000	0.000
114	D	132	ARG	1	0.863	0.912	28.495	0.005	0.005	0.000	0.000	0.000	0.000
115	D	133	VAL	0	0.008	0.013	30.284	-0.005	-0.005	0.000	0.000	0.000	0.000
116	D	134	LEU	0	-0.012	-0.003	29.521	-0.005	-0.005	0.000	0.000	0.000	0.000
117	D	135	VAL	0	0.051	0.013	24.579	-0.004	-0.004	0.000	0.000	0.000	0.000
118	D	136	GLY	0	0.032	0.012	25.644	-0.007	-0.007	0.000	0.000	0.000	0.000
119	D	137	ILE	0	-0.059	-0.019	27.011	-0.008	-0.008	0.000	0.000	0.000	0.000
120	D	138	CYS	0	-0.043	-0.011	22.903	-0.008	-0.008	0.000	0.000	0.000	0.000
121	D	139	ALA	0	0.054	0.049	22.284	-0.012	-0.012	0.000	0.000	0.000	0.000
122	D	140	GLY	0	-0.005	0.012	22.964	-0.012	-0.012	0.000	0.000	0.000	0.000
123	D	141	LEU	0	-0.032	0.002	23.409	-0.008	-0.008	0.000	0.000	0.000	0.000
124	D	142	SER	0	-0.036	-0.043	18.869	-0.014	-0.014	0.000	0.000	0.000	0.000
125	D	143	SER	0	-0.017	-0.026	19.532	-0.021	-0.021	0.000	0.000	0.000	0.000
126	D	144	ASN	0	-0.056	-0.023	21.119	-0.005	-0.005	0.000	0.000	0.000	0.000
127	D	145	VAL	0	-0.010	-0.015	18.984	-0.010	-0.010	0.000	0.000	0.000	0.000
128	D	146	VAL	0	0.022	0.017	14.228	-0.015	-0.015	0.000	0.000	0.000	0.000
129	D	147	PRO	0	0.019	0.010	15.919	-0.029	-0.029	0.000	0.000	0.000	0.000
130	D	148	MET	0	-0.035	-0.001	17.595	-0.003	-0.003	0.000	0.000	0.000	0.000
131	D	149	TYR	0	-0.027	-0.044	12.509	-0.008	-0.008	0.000	0.000	0.000	0.000
132	D	150	LEU	0	0.022	0.000	10.184	-0.016	-0.016	0.000	0.000	0.000	0.000
133	D	151	GLY	0	0.015	0.013	14.245	-0.014	-0.014	0.000	0.000	0.000	0.000
134	D	152	GLU	-1	-0.814	-0.876	17.378	-0.117	-0.117	0.000	0.000	0.000	0.000
135	D	153	LEU	0	-0.043	-0.023	12.530	0.009	0.009	0.000	0.000	0.000	0.000
136	D	154	ALA	0	-0.004	0.028	13.393	-0.014	-0.014	0.000	0.000	0.000	0.000
137	D	155	PRO	0	0.036	0.021	13.296	0.036	0.036	0.000	0.000	0.000	0.000
138	D	156	LYS	1	0.821	0.884	16.299	0.116	0.116	0.000	0.000	0.000	0.000
139	D	157	ASN	0	-0.008	-0.013	18.990	0.004	0.004	0.000	0.000	0.000	0.000
140	D	158	TRP	0	-0.031	-0.006	9.215	-0.001	-0.001	0.000	0.000	0.000	0.000
141	D	159	ARG	1	0.926	0.958	15.004	0.170	0.170	0.000	0.000	0.000	0.000
142	D	160	GLY	0	0.033	0.006	16.194	-0.012	-0.012	0.000	0.000	0.000	0.000
143	D	161	ALA	0	0.045	0.030	12.925	0.007	0.007	0.000	0.000	0.000	0.000
144	D	162	LEU	0	-0.002	-0.001	13.742	-0.020	-0.020	0.000	0.000	0.000	0.000
145	D	163	GLY	0	-0.002	-0.004	14.657	0.010	0.010	0.000	0.000	0.000	0.000
146	D	164	VAL	0	0.034	0.010	16.621	0.019	0.019	0.000	0.000	0.000	0.000
147	D	165	VAL	0	-0.006	0.015	10.934	0.004	0.004	0.000	0.000	0.000	0.000
148	D	166	PRO	0	0.009	0.001	13.949	0.000	0.000	0.000	0.000	0.000	0.000
149	D	167	GLN	0	0.040	0.014	15.248	0.022	0.022	0.000	0.000	0.000	0.000
150	D	168	LEU	0	0.027	0.007	12.687	0.017	0.017	0.000	0.000	0.000	0.000
151	D	169	PHE	0	0.002	-0.010	8.868	0.004	0.004	0.000	0.000	0.000	0.000
152	D	170	ILE	0	-0.006	0.009	14.814	0.029	0.029	0.000	0.000	0.000	0.000
153	D	171	THR	0	0.007	-0.003	18.473	0.015	0.015	0.000	0.000	0.000	0.000
154	D	172	ILE	0	0.025	0.006	12.871	0.017	0.017	0.000	0.000	0.000	0.000
155	D	173	GLY	0	0.009	0.000	16.880	0.022	0.022	0.000	0.000	0.000	0.000
156	D	174	ILE	0	-0.038	-0.016	18.603	0.016	0.016	0.000	0.000	0.000	0.000
157	D	175	LEU	0	0.011	0.009	18.108	0.009	0.009	0.000	0.000	0.000	0.000
158	D	176	VAL	0	-0.018	-0.017	16.363	0.013	0.013	0.000	0.000	0.000	0.000
159	D	177	ALA	0	0.023	0.003	19.750	0.012	0.012	0.000	0.000	0.000	0.000
160	D	178	GLN	0	-0.006	-0.007	22.942	0.002	0.002	0.000	0.000	0.000	0.000
161	D	179	ILE	0	-0.015	-0.009	19.387	0.004	0.004	0.000	0.000	0.000	0.000
162	D	180	PHE	0	-0.022	-0.019	19.415	0.011	0.011	0.000	0.000	0.000	0.000
163	D	181	GLY	0	0.000	-0.004	24.463	0.002	0.002	0.000	0.000	0.000	0.000
164	D	182	LEU	0	0.008	0.010	26.974	-0.005	-0.005	0.000	0.000	0.000	0.000
165	D	183	ARG	1	0.830	0.876	28.779	-0.015	-0.015	0.000	0.000	0.000	0.000
166	D	184	SER	0	-0.037	-0.012	30.224	0.001	0.001	0.000	0.000	0.000	0.000
167	D	185	LEU	0	-0.081	-0.036	24.627	0.007	0.007	0.000	0.000	0.000	0.000
168	D	186	LEU	0	-0.026	-0.006	25.522	0.003	0.003	0.000	0.000	0.000	0.000
169	D	187	ALA	0	-0.049	-0.009	29.494	-0.003	-0.003	0.000	0.000	0.000	0.000
170	D	188	ASN	0	0.055	0.014	31.839	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	189	GLU	-1	-0.871	-0.948	34.914	0.029	0.029	0.000	0.000	0.000	0.000
172	D	190	GLU	-1	-0.935	-0.973	34.673	0.041	0.041	0.000	0.000	0.000	0.000
173	D	191	GLY	0	0.022	0.016	31.619	0.004	0.004	0.000	0.000	0.000	0.000
174	D	192	TRP	0	0.007	-0.002	30.462	0.002	0.002	0.000	0.000	0.000	0.000
175	D	193	PRO	0	0.025	0.011	30.646	-0.001	-0.001	0.000	0.000	0.000	0.000
176	D	194	ILE	0	-0.008	-0.001	26.318	0.002	0.002	0.000	0.000	0.000	0.000
177	D	195	LEU	0	-0.019	0.012	25.501	0.004	0.004	0.000	0.000	0.000	0.000
178	D	196	LEU	0	0.009	0.004	25.659	-0.003	-0.003	0.000	0.000	0.000	0.000
179	D	197	GLY	0	0.031	0.014	25.837	-0.003	-0.003	0.000	0.000	0.000	0.000
180	D	198	LEU	0	-0.005	-0.001	20.935	0.007	0.007	0.000	0.000	0.000	0.000
181	D	199	THR	0	0.013	0.007	20.990	0.002	0.002	0.000	0.000	0.000	0.000
182	D	200	GLY	0	-0.006	-0.010	20.649	-0.008	-0.008	0.000	0.000	0.000	0.000
183	D	201	ILE	0	-0.021	-0.001	16.843	0.010	0.010	0.000	0.000	0.000	0.000
184	D	202	PRO	0	-0.009	-0.010	15.078	0.021	0.021	0.000	0.000	0.000	0.000
185	D	203	ALA	0	0.015	0.018	14.988	-0.011	-0.011	0.000	0.000	0.000	0.000
186	D	204	VAL	0	0.016	-0.006	16.385	-0.004	-0.004	0.000	0.000	0.000	0.000
187	D	205	LEU	0	-0.011	0.005	10.213	0.023	0.023	0.000	0.000	0.000	0.000
188	D	206	GLN	0	-0.007	-0.003	11.696	0.047	0.047	0.000	0.000	0.000	0.000
189	D	207	LEU	0	-0.033	-0.031	12.558	-0.022	-0.022	0.000	0.000	0.000	0.000
190	D	208	LEU	0	-0.015	0.011	12.413	0.000	0.000	0.000	0.000	0.000	0.000
191	D	209	PHE	0	-0.015	-0.022	7.812	0.084	0.084	0.000	0.000	0.000	0.000
192	D	210	LEU	0	-0.002	0.008	9.893	-0.072	-0.072	0.000	0.000	0.000	0.000
193	D	211	PRO	0	0.012	0.003	11.565	-0.036	-0.036	0.000	0.000	0.000	0.000
194	D	212	PHE	0	0.033	0.036	6.966	-0.018	-0.018	0.000	0.000	0.000	0.000
195	D	213	PHE	0	-0.006	0.006	4.918	-0.050	-0.050	0.000	0.000	0.000	0.000
196	D	214	PRO	0	-0.009	-0.001	10.426	0.055	0.055	0.000	0.000	0.000	0.000
197	D	215	GLU	-1	-0.802	-0.877	13.576	-0.091	-0.091	0.000	0.000	0.000	0.000
198	D	216	SER	0	-0.021	-0.038	16.745	-0.019	-0.019	0.000	0.000	0.000	0.000
199	D	217	PRO	0	0.036	0.002	17.807	0.018	0.018	0.000	0.000	0.000	0.000
200	D	218	ARG	1	0.797	0.892	20.996	0.114	0.114	0.000	0.000	0.000	0.000
201	D	219	TYR	0	-0.025	-0.020	22.240	0.009	0.009	0.000	0.000	0.000	0.000
202	D	220	LEU	0	0.021	0.002	20.614	0.010	0.010	0.000	0.000	0.000	0.000
203	D	221	LEU	0	0.032	0.018	24.415	0.009	0.009	0.000	0.000	0.000	0.000
204	D	222	ILE	0	-0.064	-0.011	26.840	0.007	0.007	0.000	0.000	0.000	0.000
205	D	223	GLN	0	-0.066	-0.047	27.101	0.005	0.005	0.000	0.000	0.000	0.000
206	D	224	LYS	1	0.841	0.908	26.233	0.046	0.046	0.000	0.000	0.000	0.000
207	D	225	LYS	1	0.854	0.936	28.506	0.054	0.054	0.000	0.000	0.000	0.000
208	D	226	ASP	-1	-0.819	-0.883	25.914	-0.042	-0.042	0.000	0.000	0.000	0.000
209	D	227	GLU	-1	-0.818	-0.900	25.846	-0.064	-0.064	0.000	0.000	0.000	0.000
210	D	228	ALA	0	0.002	-0.003	25.539	-0.007	-0.007	0.000	0.000	0.000	0.000
211	D	229	ALA	0	0.018	0.028	22.470	-0.004	-0.004	0.000	0.000	0.000	0.000
212	D	230	ALA	0	0.012	0.008	21.025	-0.012	-0.012	0.000	0.000	0.000	0.000
213	D	231	LYS	1	0.861	0.913	20.815	0.057	0.057	0.000	0.000	0.000	0.000
214	D	232	SER	0	-0.064	-0.046	19.911	-0.010	-0.010	0.000	0.000	0.000	0.000
215	D	233	ALA	0	-0.021	-0.011	16.679	-0.011	-0.011	0.000	0.000	0.000	0.000
216	D	234	LEU	0	0.009	0.004	16.017	-0.028	-0.028	0.000	0.000	0.000	0.000
217	D	235	ARG	1	0.933	0.965	16.257	0.088	0.088	0.000	0.000	0.000	0.000
218	D	236	ARG	1	0.853	0.926	10.077	0.189	0.189	0.000	0.000	0.000	0.000
219	D	237	LEU	0	-0.019	0.012	10.055	-0.059	-0.059	0.000	0.000	0.000	0.000
220	D	245	ALA	0	0.014	-0.010	25.677	-0.003	-0.003	0.000	0.000	0.000	0.000
221	D	246	GLU	-1	-0.920	-0.952	22.231	-0.129	-0.129	0.000	0.000	0.000	0.000
222	D	247	ILE	0	-0.004	-0.021	19.343	0.000	0.000	0.000	0.000	0.000	0.000
223	D	248	GLU	-1	-0.874	-0.951	22.777	-0.087	-0.087	0.000	0.000	0.000	0.000
224	D	249	GLU	-1	-0.910	-0.970	25.213	-0.070	-0.070	0.000	0.000	0.000	0.000
225	D	250	ILE	0	-0.027	-0.004	23.603	0.002	0.002	0.000	0.000	0.000	0.000
226	D	251	LEU	0	-0.013	-0.001	22.861	0.001	0.001	0.000	0.000	0.000	0.000
227	D	252	GLU	-1	-0.829	-0.903	26.782	-0.058	-0.058	0.000	0.000	0.000	0.000
228	D	253	GLU	-1	-0.789	-0.886	26.627	-0.101	-0.101	0.000	0.000	0.000	0.000
229	D	254	ASP	-1	-0.806	-0.883	26.308	-0.098	-0.098	0.000	0.000	0.000	0.000
230	D	255	ARG	1	0.830	0.909	29.502	0.074	0.074	0.000	0.000	0.000	0.000
231	D	256	ALA	0	0.054	0.025	32.912	0.004	0.004	0.000	0.000	0.000	0.000
232	D	257	GLU	-1	-0.806	-0.905	29.835	-0.078	-0.078	0.000	0.000	0.000	0.000
233	D	258	LYS	1	0.765	0.867	30.409	0.072	0.072	0.000	0.000	0.000	0.000
234	D	259	ALA	0	-0.015	0.012	35.861	0.003	0.003	0.000	0.000	0.000	0.000
235	D	260	VAL	0	-0.057	-0.016	35.890	0.002	0.002	0.000	0.000	0.000	0.000
236	D	261	GLY	0	0.016	0.028	36.957	0.002	0.002	0.000	0.000	0.000	0.000
237	D	262	PHE	0	-0.019	-0.027	31.678	-0.002	-0.002	0.000	0.000	0.000	0.000
238	D	263	ILE	0	-0.070	-0.035	36.899	0.004	0.004	0.000	0.000	0.000	0.000
239	D	264	SER	0	0.045	0.017	37.595	-0.002	-0.002	0.000	0.000	0.000	0.000
240	D	265	VAL	0	0.108	0.032	36.880	0.000	0.000	0.000	0.000	0.000	0.000
241	D	266	LEU	0	0.016	0.003	39.436	0.001	0.001	0.000	0.000	0.000	0.000
242	D	267	LYS	1	0.902	0.956	42.070	0.038	0.038	0.000	0.000	0.000	0.000
243	D	268	LEU	0	0.060	0.025	36.625	0.001	0.001	0.000	0.000	0.000	0.000
244	D	269	PHE	0	0.067	0.038	40.379	0.000	0.000	0.000	0.000	0.000	0.000
245	D	270	LYS	1	0.915	0.970	43.889	0.031	0.031	0.000	0.000	0.000	0.000
246	D	271	MET	0	-0.021	-0.001	41.478	0.001	0.001	0.000	0.000	0.000	0.000
247	D	272	ARG	1	1.005	0.989	44.214	0.030	0.030	0.000	0.000	0.000	0.000
248	D	273	SER	0	-0.003	-0.002	42.345	0.000	0.000	0.000	0.000	0.000	0.000
249	D	274	LEU	0	0.010	0.015	38.328	-0.002	-0.002	0.000	0.000	0.000	0.000
250	D	275	ARG	1	0.884	0.944	40.463	0.032	0.032	0.000	0.000	0.000	0.000
251	D	276	TRP	0	0.088	0.046	41.670	0.000	0.000	0.000	0.000	0.000	0.000
252	D	277	GLN	0	0.046	0.043	36.620	0.001	0.001	0.000	0.000	0.000	0.000
253	D	278	VAL	0	-0.010	-0.015	37.070	-0.002	-0.002	0.000	0.000	0.000	0.000
254	D	279	ILE	0	-0.004	-0.009	38.162	0.000	0.000	0.000	0.000	0.000	0.000
255	D	280	SER	0	0.038	0.019	36.602	0.001	0.001	0.000	0.000	0.000	0.000
256	D	281	ILE	0	-0.010	-0.003	32.861	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	282	ILE	0	-0.034	-0.007	34.435	0.000	0.000	0.000	0.000	0.000	0.000
258	D	283	VAL	0	0.008	0.001	36.797	0.001	0.001	0.000	0.000	0.000	0.000
259	D	284	LEU	0	0.000	0.008	32.344	0.000	0.000	0.000	0.000	0.000	0.000
260	D	285	MET	0	-0.034	-0.007	28.085	-0.001	-0.001	0.000	0.000	0.000	0.000
261	D	286	ALA	0	0.017	0.008	33.042	0.001	0.001	0.000	0.000	0.000	0.000
262	D	287	GLY	0	0.034	0.019	35.971	0.002	0.002	0.000	0.000	0.000	0.000
263	D	288	GLN	0	-0.028	-0.023	27.556	0.004	0.004	0.000	0.000	0.000	0.000
264	D	289	GLN	0	0.005	-0.003	28.951	0.005	0.005	0.000	0.000	0.000	0.000
265	D	290	LEU	0	0.012	0.001	33.313	0.003	0.003	0.000	0.000	0.000	0.000
266	D	291	SER	0	-0.021	-0.010	34.063	0.002	0.002	0.000	0.000	0.000	0.000
267	D	292	GLY	0	0.033	0.034	35.132	0.001	0.001	0.000	0.000	0.000	0.000
268	D	293	VAL	0	-0.025	-0.003	28.345	0.002	0.002	0.000	0.000	0.000	0.000
269	D	294	ASN	0	0.009	-0.030	28.212	0.001	0.001	0.000	0.000	0.000	0.000
270	D	295	ALA	0	-0.002	0.013	30.876	0.003	0.003	0.000	0.000	0.000	0.000
271	D	296	ILE	0	0.012	0.010	30.385	0.003	0.003	0.000	0.000	0.000	0.000
272	D	297	TYR	0	-0.010	-0.020	25.979	0.004	0.004	0.000	0.000	0.000	0.000
273	D	298	TYR	0	-0.037	-0.039	29.127	0.003	0.003	0.000	0.000	0.000	0.000
274	D	299	TYR	0	0.003	-0.026	31.580	0.004	0.004	0.000	0.000	0.000	0.000
275	D	300	ALA	0	0.027	0.018	31.125	0.001	0.001	0.000	0.000	0.000	0.000
276	D	301	ASP	-1	-0.711	-0.820	32.010	0.006	0.006	0.000	0.000	0.000	0.000
277	D	302	GLN	0	0.015	-0.006	34.613	0.002	0.002	0.000	0.000	0.000	0.000
278	D	303	ILE	0	-0.060	-0.018	34.854	-0.001	-0.001	0.000	0.000	0.000	0.000
279	D	304	TYR	0	0.005	-0.016	31.979	-0.002	-0.002	0.000	0.000	0.000	0.000
280	D	305	LEU	0	0.045	0.024	37.727	0.000	0.000	0.000	0.000	0.000	0.000
281	D	306	SER	0	-0.088	-0.034	40.378	0.000	0.000	0.000	0.000	0.000	0.000
282	D	307	ALA	0	0.000	-0.008	40.568	-0.002	-0.002	0.000	0.000	0.000	0.000
283	D	308	GLY	0	0.017	0.019	41.915	0.001	0.001	0.000	0.000	0.000	0.000
284	D	309	VAL	0	-0.058	-0.026	36.648	0.000	0.000	0.000	0.000	0.000	0.000
285	D	310	ASN	0	-0.055	-0.039	39.969	0.000	0.000	0.000	0.000	0.000	0.000
286	D	311	GLU	-1	-0.818	-0.910	38.825	0.016	0.016	0.000	0.000	0.000	0.000
287	D	312	ASP	-1	-0.803	-0.896	36.549	0.024	0.024	0.000	0.000	0.000	0.000
288	D	313	ASP	-1	-0.862	-0.930	35.306	0.010	0.010	0.000	0.000	0.000	0.000
289	D	314	VAL	0	-0.025	-0.009	33.863	-0.001	-0.001	0.000	0.000	0.000	0.000
290	D	315	GLN	0	0.025	0.010	31.295	0.000	0.000	0.000	0.000	0.000	0.000
291	D	316	TYR	0	-0.066	-0.009	29.566	0.004	0.004	0.000	0.000	0.000	0.000
292	D	317	VAL	0	-0.014	-0.015	29.091	-0.003	-0.003	0.000	0.000	0.000	0.000
293	D	318	THR	0	-0.052	-0.037	29.572	-0.004	-0.004	0.000	0.000	0.000	0.000
294	D	319	ALA	0	0.054	0.028	25.218	-0.005	-0.005	0.000	0.000	0.000	0.000
295	D	320	GLY	0	0.004	0.009	24.860	-0.004	-0.004	0.000	0.000	0.000	0.000
296	D	321	THR	0	-0.018	-0.022	26.025	-0.005	-0.005	0.000	0.000	0.000	0.000
297	D	322	GLY	0	0.039	0.028	23.887	-0.008	-0.008	0.000	0.000	0.000	0.000
298	D	323	ALA	0	-0.011	-0.004	21.346	-0.010	-0.010	0.000	0.000	0.000	0.000
299	D	324	VAL	0	0.000	-0.003	21.632	-0.011	-0.011	0.000	0.000	0.000	0.000
300	D	325	ASN	0	0.002	0.000	22.839	-0.011	-0.011	0.000	0.000	0.000	0.000
301	D	326	VAL	0	0.011	0.021	16.708	-0.014	-0.014	0.000	0.000	0.000	0.000
302	D	327	LEU	0	-0.003	-0.006	18.642	-0.018	-0.018	0.000	0.000	0.000	0.000
303	D	328	ILE	0	-0.001	0.012	20.196	-0.010	-0.010	0.000	0.000	0.000	0.000
304	D	329	THR	0	-0.033	-0.025	17.883	-0.009	-0.009	0.000	0.000	0.000	0.000
305	D	330	VAL	0	-0.037	-0.022	14.295	-0.019	-0.019	0.000	0.000	0.000	0.000
306	D	331	CYS	0	-0.031	-0.006	16.931	-0.012	-0.012	0.000	0.000	0.000	0.000
307	D	332	ALA	0	0.017	-0.010	19.864	-0.006	-0.006	0.000	0.000	0.000	0.000
308	D	333	ILE	0	-0.053	-0.025	13.994	0.001	0.001	0.000	0.000	0.000	0.000
309	D	334	PHE	0	0.036	0.028	14.289	-0.008	-0.008	0.000	0.000	0.000	0.000
310	D	335	VAL	0	-0.006	-0.011	19.602	0.009	0.009	0.000	0.000	0.000	0.000
311	D	336	VAL	0	-0.004	-0.012	20.995	0.009	0.009	0.000	0.000	0.000	0.000
312	D	337	GLU	-1	-0.995	-0.999	19.215	-0.174	-0.174	0.000	0.000	0.000	0.000
313	D	338	LEU	0	-0.028	-0.013	21.165	0.006	0.006	0.000	0.000	0.000	0.000
314	D	339	MET	0	-0.043	-0.010	24.662	0.009	0.009	0.000	0.000	0.000	0.000
315	D	340	GLY	0	-0.001	0.014	27.288	0.007	0.007	0.000	0.000	0.000	0.000
316	D	341	ARG	1	0.816	0.866	23.411	0.117	0.117	0.000	0.000	0.000	0.000
317	D	342	ARG	1	0.845	0.912	29.457	0.054	0.054	0.000	0.000	0.000	0.000
318	D	343	PHE	0	-0.003	-0.006	30.937	0.004	0.004	0.000	0.000	0.000	0.000
319	D	344	LEU	0	0.064	0.032	25.828	0.004	0.004	0.000	0.000	0.000	0.000
320	D	345	LEU	0	0.006	0.007	30.295	0.003	0.003	0.000	0.000	0.000	0.000
321	D	346	LEU	0	-0.005	-0.005	31.644	0.004	0.004	0.000	0.000	0.000	0.000
322	D	347	LEU	0	-0.011	0.019	31.197	0.004	0.004	0.000	0.000	0.000	0.000
323	D	348	GLY	0	0.045	0.018	31.278	0.003	0.003	0.000	0.000	0.000	0.000
324	D	349	PHE	0	0.031	-0.009	32.136	0.003	0.003	0.000	0.000	0.000	0.000
325	D	350	SER	0	-0.027	-0.019	35.043	0.004	0.004	0.000	0.000	0.000	0.000
326	D	351	VAL	0	-0.035	-0.010	32.792	0.003	0.003	0.000	0.000	0.000	0.000
327	D	352	CYS	0	-0.019	0.001	32.851	0.002	0.002	0.000	0.000	0.000	0.000
328	D	353	PHE	0	0.050	0.011	35.452	0.003	0.003	0.000	0.000	0.000	0.000
329	D	354	THR	0	0.024	0.011	38.297	0.003	0.003	0.000	0.000	0.000	0.000
330	D	355	ALA	0	-0.014	0.004	36.086	0.002	0.002	0.000	0.000	0.000	0.000
331	D	356	CYS	0	-0.034	-0.019	37.537	0.002	0.002	0.000	0.000	0.000	0.000
332	D	357	CYS	0	-0.081	-0.043	39.720	0.002	0.002	0.000	0.000	0.000	0.000
333	D	358	VAL	0	-0.008	-0.007	40.308	0.002	0.002	0.000	0.000	0.000	0.000
334	D	359	LEU	0	0.019	0.016	37.611	0.002	0.002	0.000	0.000	0.000	0.000
335	D	360	THR	0	-0.073	-0.037	41.300	0.001	0.001	0.000	0.000	0.000	0.000
336	D	361	GLY	0	0.014	0.009	44.249	0.000	0.000	0.000	0.000	0.000	0.000
337	D	362	ALA	0	-0.001	-0.036	42.594	0.001	0.001	0.000	0.000	0.000	0.000
338	D	363	LEU	0	-0.018	-0.010	41.080	0.001	0.001	0.000	0.000	0.000	0.000
339	D	364	ALA	0	-0.062	-0.030	45.125	0.001	0.001	0.000	0.000	0.000	0.000
340	D	365	LEU	0	-0.029	-0.006	48.462	0.001	0.001	0.000	0.000	0.000	0.000
341	D	366	GLN	0	0.012	-0.017	45.227	-0.001	-0.001	0.000	0.000	0.000	0.000
342	D	367	ASP	-1	-0.893	-0.945	48.932	-0.005	-0.005	0.000	0.000	0.000	0.000
343	D	368	VAL	0	-0.023	-0.007	49.171	0.000	0.000	0.000	0.000	0.000	0.000
344	D	369	ILE	0	-0.001	0.014	46.002	-0.001	-0.001	0.000	0.000	0.000	0.000
345	D	370	SER	0	-0.003	-0.017	44.897	0.000	0.000	0.000	0.000	0.000	0.000
346	D	371	TRP	0	-0.030	-0.018	43.303	0.000	0.000	0.000	0.000	0.000	0.000
347	D	372	MET	0	0.017	0.016	43.685	-0.001	-0.001	0.000	0.000	0.000	0.000
348	D	373	PRO	0	0.057	0.038	41.082	-0.001	-0.001	0.000	0.000	0.000	0.000
349	D	374	TYR	0	0.007	0.003	38.067	-0.001	-0.001	0.000	0.000	0.000	0.000
350	D	375	VAL	0	0.004	0.009	38.119	-0.002	-0.002	0.000	0.000	0.000	0.000
351	D	376	SER	0	0.059	0.021	38.658	-0.002	-0.002	0.000	0.000	0.000	0.000
352	D	377	ILE	0	0.021	0.014	33.614	-0.002	-0.002	0.000	0.000	0.000	0.000
353	D	378	ALA	0	0.004	0.009	34.197	-0.003	-0.003	0.000	0.000	0.000	0.000
354	D	379	CYS	0	-0.086	-0.010	34.640	-0.004	-0.004	0.000	0.000	0.000	0.000
355	D	380	VAL	0	0.038	0.022	31.811	-0.004	-0.004	0.000	0.000	0.000	0.000
356	D	381	ILE	0	0.020	0.008	28.906	-0.004	-0.004	0.000	0.000	0.000	0.000
357	D	382	SER	0	-0.037	-0.045	30.086	-0.005	-0.005	0.000	0.000	0.000	0.000
358	D	383	TYR	0	-0.003	-0.041	31.422	-0.006	-0.006	0.000	0.000	0.000	0.000
359	D	384	VAL	0	-0.014	-0.006	26.518	-0.005	-0.005	0.000	0.000	0.000	0.000
360	D	385	ILE	0	-0.023	-0.010	27.132	-0.007	-0.007	0.000	0.000	0.000	0.000
361	D	386	GLY	0	0.007	0.002	27.799	-0.006	-0.006	0.000	0.000	0.000	0.000
362	D	387	HIS	0	0.033	-0.005	28.718	-0.009	-0.009	0.000	0.000	0.000	0.000
363	D	388	ALA	0	-0.012	-0.008	23.635	-0.005	-0.005	0.000	0.000	0.000	0.000
364	D	389	LEU	0	-0.012	0.005	24.055	-0.011	-0.011	0.000	0.000	0.000	0.000
365	D	390	GLY	0	0.034	0.012	25.755	-0.007	-0.007	0.000	0.000	0.000	0.000
366	D	391	PRO	0	-0.052	-0.023	28.049	-0.004	-0.004	0.000	0.000	0.000	0.000
367	D	392	SER	0	0.000	-0.004	24.549	0.000	0.000	0.000	0.000	0.000	0.000
368	D	393	PRO	0	-0.018	-0.007	22.460	-0.003	-0.003	0.000	0.000	0.000	0.000
369	D	394	ILE	0	0.003	0.013	24.289	-0.003	-0.003	0.000	0.000	0.000	0.000
370	D	395	PRO	0	-0.024	-0.014	26.891	-0.001	-0.001	0.000	0.000	0.000	0.000
371	D	396	ALA	0	0.012	0.005	24.432	0.002	0.002	0.000	0.000	0.000	0.000
372	D	397	LEU	0	0.007	0.017	21.519	-0.001	-0.001	0.000	0.000	0.000	0.000
373	D	398	LEU	0	0.089	0.049	25.445	0.002	0.002	0.000	0.000	0.000	0.000
374	D	399	VAL	0	-0.029	-0.015	28.554	0.004	0.004	0.000	0.000	0.000	0.000
375	D	400	THR	0	-0.107	-0.062	24.157	0.000	0.000	0.000	0.000	0.000	0.000
376	D	401	GLU	-1	-0.814	-0.874	26.213	-0.106	-0.106	0.000	0.000	0.000	0.000
377	D	402	ILE	0	-0.043	-0.018	29.074	0.004	0.004	0.000	0.000	0.000	0.000
378	D	403	PHE	0	-0.031	-0.026	31.855	0.008	0.008	0.000	0.000	0.000	0.000
379	D	404	LEU	0	0.043	0.020	31.878	-0.005	-0.005	0.000	0.000	0.000	0.000
380	D	405	GLN	0	0.046	0.020	28.016	-0.001	-0.001	0.000	0.000	0.000	0.000
381	D	406	SER	0	0.038	0.022	32.113	0.000	0.000	0.000	0.000	0.000	0.000
382	D	407	SER	0	0.001	-0.017	35.044	0.001	0.001	0.000	0.000	0.000	0.000
383	D	408	ARG	1	0.888	0.962	27.471	0.096	0.096	0.000	0.000	0.000	0.000
384	D	409	PRO	0	0.033	0.027	30.086	-0.001	-0.001	0.000	0.000	0.000	0.000
385	D	410	ALA	0	0.004	-0.004	31.101	0.002	0.002	0.000	0.000	0.000	0.000
386	D	411	ALA	0	-0.001	-0.003	32.444	0.003	0.003	0.000	0.000	0.000	0.000
387	D	412	TYR	0	0.035	0.002	25.815	0.000	0.000	0.000	0.000	0.000	0.000
388	D	413	MET	0	0.005	0.026	30.147	0.002	0.002	0.000	0.000	0.000	0.000
389	D	414	VAL	0	-0.019	-0.008	32.311	0.003	0.003	0.000	0.000	0.000	0.000
390	D	415	ALA	0	0.028	0.013	30.641	0.002	0.002	0.000	0.000	0.000	0.000
391	D	416	GLY	0	0.045	0.024	29.614	0.001	0.001	0.000	0.000	0.000	0.000
392	D	417	THR	0	-0.025	-0.026	30.356	0.004	0.004	0.000	0.000	0.000	0.000
393	D	418	VAL	0	-0.019	-0.010	33.791	0.003	0.003	0.000	0.000	0.000	0.000
394	D	419	HIS	0	0.022	0.026	27.343	0.003	0.003	0.000	0.000	0.000	0.000
395	D	420	TRP	0	0.020	0.018	25.434	0.004	0.004	0.000	0.000	0.000	0.000
396	D	421	LEU	0	0.026	0.010	31.800	0.004	0.004	0.000	0.000	0.000	0.000
397	D	422	SER	0	-0.007	-0.012	34.411	0.004	0.004	0.000	0.000	0.000	0.000
398	D	423	ASN	0	0.006	0.021	28.690	0.007	0.007	0.000	0.000	0.000	0.000
399	D	424	PHE	0	-0.017	-0.013	33.053	0.003	0.003	0.000	0.000	0.000	0.000
400	D	425	THR	0	-0.005	-0.017	35.158	0.003	0.003	0.000	0.000	0.000	0.000
401	D	426	VAL	0	-0.009	-0.004	34.993	0.003	0.003	0.000	0.000	0.000	0.000
402	D	427	GLY	0	0.030	0.008	35.028	0.002	0.002	0.000	0.000	0.000	0.000
403	D	428	LEU	0	-0.055	-0.003	35.764	0.003	0.003	0.000	0.000	0.000	0.000
404	D	429	VAL	0	0.009	-0.020	39.234	0.002	0.002	0.000	0.000	0.000	0.000
405	D	430	PHE	0	0.015	0.018	38.135	0.001	0.001	0.000	0.000	0.000	0.000
406	D	431	PRO	0	0.028	0.019	39.022	0.001	0.001	0.000	0.000	0.000	0.000
407	D	432	PHE	0	0.024	0.001	41.698	0.001	0.001	0.000	0.000	0.000	0.000
408	D	433	ILE	0	-0.036	-0.002	41.471	0.000	0.000	0.000	0.000	0.000	0.000
409	D	434	GLN	0	0.018	0.011	39.688	0.000	0.000	0.000	0.000	0.000	0.000
410	D	435	VAL	0	-0.018	-0.008	43.921	0.001	0.001	0.000	0.000	0.000	0.000
411	D	436	GLY	0	-0.024	-0.002	46.887	0.001	0.001	0.000	0.000	0.000	0.000
412	D	437	LEU	0	-0.057	-0.036	46.185	0.000	0.000	0.000	0.000	0.000	0.000
413	D	438	GLY	0	0.042	0.037	46.286	0.000	0.000	0.000	0.000	0.000	0.000
414	D	439	ALA	0	0.037	0.033	45.094	-0.001	-0.001	0.000	0.000	0.000	0.000
415	D	440	TYR	0	-0.002	0.011	45.178	-0.001	-0.001	0.000	0.000	0.000	0.000
416	D	441	SER	0	-0.019	-0.028	41.905	-0.001	-0.001	0.000	0.000	0.000	0.000
417	D	442	PHE	0	0.036	0.004	37.121	-0.002	-0.002	0.000	0.000	0.000	0.000
418	D	443	VAL	0	0.030	0.021	41.643	-0.002	-0.002	0.000	0.000	0.000	0.000
419	D	444	ILE	0	0.006	0.004	42.321	-0.001	-0.001	0.000	0.000	0.000	0.000
420	D	445	PHE	0	0.033	0.022	37.463	-0.002	-0.002	0.000	0.000	0.000	0.000
421	D	446	ALA	0	0.056	0.035	39.792	-0.003	-0.003	0.000	0.000	0.000	0.000
422	D	447	VAL	0	0.004	0.001	41.650	-0.002	-0.002	0.000	0.000	0.000	0.000
423	D	448	ILE	0	0.002	0.010	38.235	-0.001	-0.001	0.000	0.000	0.000	0.000
424	D	449	CYS	0	-0.030	0.006	37.372	-0.003	-0.003	0.000	0.000	0.000	0.000
425	D	450	LEU	0	-0.005	0.023	39.026	-0.002	-0.002	0.000	0.000	0.000	0.000
426	D	451	LEU	0	-0.001	-0.015	42.253	-0.001	-0.001	0.000	0.000	0.000	0.000
427	D	452	THR	0	-0.046	-0.030	36.336	-0.001	-0.001	0.000	0.000	0.000	0.000
428	D	453	THR	0	0.000	-0.023	38.809	-0.003	-0.003	0.000	0.000	0.000	0.000
429	D	454	VAL	0	-0.013	-0.007	39.772	-0.001	-0.001	0.000	0.000	0.000	0.000
430	D	455	TYR	0	0.006	-0.018	38.931	0.000	0.000	0.000	0.000	0.000	0.000
431	D	456	ILE	0	-0.026	-0.025	35.323	-0.001	-0.001	0.000	0.000	0.000	0.000
432	D	457	PHE	0	-0.018	0.009	38.517	-0.002	-0.002	0.000	0.000	0.000	0.000
433	D	458	LEU	0	-0.024	-0.022	40.747	0.000	0.000	0.000	0.000	0.000	0.000
434	D	459	ILE	0	-0.070	-0.017	40.364	0.000	0.000	0.000	0.000	0.000	0.000
435	D	460	ILE	0	-0.018	0.002	34.975	-0.001	-0.001	0.000	0.000	0.000	0.000
436	D	461	PRO	0	0.004	0.013	36.869	0.000	0.000	0.000	0.000	0.000	0.000
437	D	462	GLU	-1	-0.814	-0.901	31.048	-0.082	-0.082	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:19:LEU)