FMO DATABASE

FMODB ID: 2J4KR

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	437
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7758830.980523
FMO2-HF: Nuclear repulsion	7591452.448325
FMO2-HF: Total energy	-167378.532198
FMO2-MP2: Total energy	-167866.318948

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.
-4.664	-0.429	1.853	-2.186	-3.901	0

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 : 0.037 / q_NPA : 0.003

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	0.018	0.000	3.528	-2.993	-0.927	-0.001	-0.939	-1.126	0.003
4	D	22	LEU	0	-0.017	-0.007	2.389	-2.368	-0.921	1.851	-1.031	-2.267	-0.003
5	D	23	ILE	0	-0.014	-0.005	3.931	-0.054	0.618	0.004	-0.215	-0.460	0.000
6	D	24	ALA	0	-0.012	-0.001	5.648	0.278	0.278	0.000	0.000	0.000	0.000
7	D	25	ALA	0	-0.011	0.015	7.263	0.146	0.146	0.000	0.000	0.000	0.000
8	D	26	PHE	0	-0.004	-0.007	7.328	0.097	0.097	0.000	0.000	0.000	0.000
9	D	27	GLY	0	0.047	0.018	10.945	0.011	0.011	0.000	0.000	0.000	0.000
10	D	28	SER	0	0.014	-0.005	12.302	0.032	0.032	0.000	0.000	0.000	0.000
11	D	29	SER	0	-0.007	-0.005	15.028	0.007	0.007	0.000	0.000	0.000	0.000
12	D	30	PHE	0	0.028	0.025	14.443	0.007	0.007	0.000	0.000	0.000	0.000
13	D	31	GLN	0	0.023	0.022	16.342	0.016	0.016	0.000	0.000	0.000	0.000
14	D	32	TYR	0	-0.004	0.002	18.952	0.007	0.007	0.000	0.000	0.000	0.000
15	D	33	GLY	0	0.037	0.004	19.663	0.005	0.005	0.000	0.000	0.000	0.000
16	D	34	TYR	0	-0.063	-0.039	19.887	0.004	0.004	0.000	0.000	0.000	0.000
17	D	35	ASN	0	-0.013	-0.033	21.744	0.008	0.008	0.000	0.000	0.000	0.000
18	D	36	VAL	0	-0.047	0.001	24.270	0.002	0.002	0.000	0.000	0.000	0.000
19	D	37	ALA	0	0.027	0.009	24.893	0.001	0.001	0.000	0.000	0.000	0.000
20	D	38	ALA	0	-0.013	0.006	25.294	0.004	0.004	0.000	0.000	0.000	0.000
21	D	39	ILE	0	-0.050	-0.023	27.032	0.005	0.005	0.000	0.000	0.000	0.000
22	D	40	ASN	0	0.001	-0.001	29.644	-0.001	-0.001	0.000	0.000	0.000	0.000
23	D	41	SER	0	0.011	0.025	29.449	0.000	0.000	0.000	0.000	0.000	0.000
24	D	42	PRO	0	0.024	0.016	30.154	0.001	0.001	0.000	0.000	0.000	0.000
25	D	43	SER	0	-0.039	-0.029	33.153	0.001	0.001	0.000	0.000	0.000	0.000
26	D	44	GLU	-1	-0.960	-0.976	35.729	0.008	0.008	0.000	0.000	0.000	0.000
27	D	45	PHE	0	0.087	0.045	34.853	0.000	0.000	0.000	0.000	0.000	0.000
28	D	46	MET	0	-0.074	-0.018	33.808	0.001	0.001	0.000	0.000	0.000	0.000
29	D	47	LYS	1	0.919	0.954	37.683	-0.003	-0.003	0.000	0.000	0.000	0.000
30	D	48	ASP	-1	-0.814	-0.904	40.839	0.014	0.014	0.000	0.000	0.000	0.000
31	D	49	PHE	0	-0.035	-0.010	39.481	0.000	0.000	0.000	0.000	0.000	0.000
32	D	50	TYR	0	-0.062	-0.055	37.474	0.001	0.001	0.000	0.000	0.000	0.000
33	D	51	ALA	0	0.021	0.011	42.896	0.000	0.000	0.000	0.000	0.000	0.000
34	D	52	TYR	0	0.054	0.014	42.306	0.000	0.000	0.000	0.000	0.000	0.000
35	D	53	THR	0	-0.008	-0.008	43.272	0.001	0.001	0.000	0.000	0.000	0.000
36	D	54	TYR	0	-0.086	-0.044	46.020	0.000	0.000	0.000	0.000	0.000	0.000
37	D	55	TYR	0	-0.011	-0.002	48.338	-0.001	-0.001	0.000	0.000	0.000	0.000
38	D	56	ASP	-1	-0.836	-0.918	48.055	0.021	0.021	0.000	0.000	0.000	0.000
39	D	57	ARG	1	0.731	0.870	44.923	-0.022	-0.022	0.000	0.000	0.000	0.000
40	D	58	VAL	0	-0.031	-0.007	51.133	0.000	0.000	0.000	0.000	0.000	0.000
41	D	59	GLY	0	0.015	0.026	53.233	0.000	0.000	0.000	0.000	0.000	0.000
42	D	60	GLU	-1	-0.962	-0.980	54.745	0.007	0.007	0.000	0.000	0.000	0.000
43	D	61	TYR	0	0.014	-0.009	51.704	0.000	0.000	0.000	0.000	0.000	0.000
44	D	62	MET	0	-0.050	-0.003	45.460	-0.001	-0.001	0.000	0.000	0.000	0.000
45	D	63	ASN	0	0.016	-0.003	50.861	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	64	GLU	-1	-0.805	-0.911	49.618	0.004	0.004	0.000	0.000	0.000	0.000
47	D	65	PHE	0	-0.014	-0.005	48.209	0.000	0.000	0.000	0.000	0.000	0.000
48	D	66	TYR	0	0.013	-0.007	47.273	-0.001	-0.001	0.000	0.000	0.000	0.000
49	D	67	LEU	0	0.073	0.038	43.627	0.000	0.000	0.000	0.000	0.000	0.000
50	D	68	THR	0	-0.009	0.002	43.367	0.000	0.000	0.000	0.000	0.000	0.000
51	D	69	LEU	0	-0.075	-0.029	42.822	-0.001	-0.001	0.000	0.000	0.000	0.000
52	D	70	LEU	0	-0.007	-0.005	41.700	-0.001	-0.001	0.000	0.000	0.000	0.000
53	D	71	TRP	0	0.028	0.004	34.612	0.001	0.001	0.000	0.000	0.000	0.000
54	D	72	SER	0	0.030	-0.003	37.916	-0.001	-0.001	0.000	0.000	0.000	0.000
55	D	73	VAL	0	-0.016	0.021	37.983	-0.002	-0.002	0.000	0.000	0.000	0.000
56	D	74	THR	0	-0.002	0.014	34.511	0.000	0.000	0.000	0.000	0.000	0.000
57	D	75	VAL	0	0.019	0.023	32.775	0.000	0.000	0.000	0.000	0.000	0.000
58	D	76	SER	0	-0.040	-0.046	32.845	-0.003	-0.003	0.000	0.000	0.000	0.000
59	D	77	MET	0	0.032	0.003	34.386	-0.003	-0.003	0.000	0.000	0.000	0.000
60	D	78	PHE	0	-0.020	0.014	24.626	-0.001	-0.001	0.000	0.000	0.000	0.000
61	D	79	PRO	0	-0.022	-0.003	29.850	-0.002	-0.002	0.000	0.000	0.000	0.000
62	D	80	PHE	0	0.010	0.004	30.885	-0.003	-0.003	0.000	0.000	0.000	0.000
63	D	81	GLY	0	0.039	0.003	31.171	-0.001	-0.001	0.000	0.000	0.000	0.000
64	D	82	GLY	0	0.008	0.014	28.217	0.000	0.000	0.000	0.000	0.000	0.000
65	D	83	PHE	0	0.025	-0.003	28.987	-0.004	-0.004	0.000	0.000	0.000	0.000
66	D	84	LEU	0	-0.008	0.003	31.777	-0.001	-0.001	0.000	0.000	0.000	0.000
67	D	85	GLY	0	0.031	0.002	28.357	0.000	0.000	0.000	0.000	0.000	0.000
68	D	86	SER	0	-0.087	-0.030	27.427	-0.003	-0.003	0.000	0.000	0.000	0.000
69	D	87	LEU	0	-0.033	-0.019	28.447	-0.004	-0.004	0.000	0.000	0.000	0.000
70	D	88	MET	0	-0.034	-0.012	28.758	0.001	0.001	0.000	0.000	0.000	0.000
71	D	89	VAL	0	0.039	0.013	24.125	0.002	0.002	0.000	0.000	0.000	0.000
72	D	90	GLY	0	-0.012	-0.001	26.617	-0.003	-0.003	0.000	0.000	0.000	0.000
73	D	91	PRO	0	0.018	0.001	28.913	-0.001	-0.001	0.000	0.000	0.000	0.000
74	D	92	LEU	0	0.063	0.049	25.668	0.003	0.003	0.000	0.000	0.000	0.000
75	D	93	VAL	0	0.027	0.025	22.717	0.002	0.002	0.000	0.000	0.000	0.000
76	D	94	ASN	0	-0.109	-0.060	24.872	-0.006	-0.006	0.000	0.000	0.000	0.000
77	D	95	ASN	0	-0.053	-0.037	27.265	0.004	0.004	0.000	0.000	0.000	0.000
78	D	96	LEU	0	0.031	0.029	24.021	0.002	0.002	0.000	0.000	0.000	0.000
79	D	97	GLY	0	0.039	0.037	22.235	0.003	0.003	0.000	0.000	0.000	0.000
80	D	98	ARG	1	0.782	0.858	18.175	0.077	0.077	0.000	0.000	0.000	0.000
81	D	99	LYS	1	0.914	0.949	13.823	-0.042	-0.042	0.000	0.000	0.000	0.000
82	D	100	GLY	0	0.036	0.025	17.210	0.017	0.017	0.000	0.000	0.000	0.000
83	D	101	THR	0	-0.010	-0.027	20.429	0.012	0.012	0.000	0.000	0.000	0.000
84	D	102	LEU	0	-0.020	-0.009	15.029	0.004	0.004	0.000	0.000	0.000	0.000
85	D	103	LEU	0	0.015	0.014	15.616	0.014	0.014	0.000	0.000	0.000	0.000
86	D	104	PHE	0	-0.017	0.001	18.961	0.009	0.009	0.000	0.000	0.000	0.000
87	D	105	ASN	0	0.031	-0.012	19.946	0.001	0.001	0.000	0.000	0.000	0.000
88	D	106	ASN	0	0.002	-0.015	16.218	0.009	0.009	0.000	0.000	0.000	0.000
89	D	107	ILE	0	0.002	0.000	20.129	0.009	0.009	0.000	0.000	0.000	0.000
90	D	108	PHE	0	-0.052	-0.017	22.647	0.000	0.000	0.000	0.000	0.000	0.000
91	D	109	SER	0	0.026	-0.014	21.695	-0.008	-0.008	0.000	0.000	0.000	0.000
92	D	110	ILE	0	-0.045	-0.016	20.590	0.002	0.002	0.000	0.000	0.000	0.000
93	D	111	VAL	0	0.009	0.010	24.436	0.000	0.000	0.000	0.000	0.000	0.000
94	D	112	PRO	0	0.020	0.012	26.274	0.000	0.000	0.000	0.000	0.000	0.000
95	D	113	ALA	0	-0.001	0.007	24.377	-0.001	-0.001	0.000	0.000	0.000	0.000
96	D	114	LEU	0	0.015	0.001	26.434	0.001	0.001	0.000	0.000	0.000	0.000
97	D	115	LEU	0	-0.036	-0.011	28.568	-0.002	-0.002	0.000	0.000	0.000	0.000
98	D	116	MET	0	-0.015	-0.009	27.408	-0.005	-0.005	0.000	0.000	0.000	0.000
99	D	117	GLY	0	-0.003	0.009	29.534	-0.001	-0.001	0.000	0.000	0.000	0.000
100	D	118	PHE	0	0.015	-0.001	30.019	0.002	0.002	0.000	0.000	0.000	0.000
101	D	119	SER	0	-0.018	-0.024	33.417	-0.004	-0.004	0.000	0.000	0.000	0.000
102	D	120	GLU	-1	-0.966	-0.968	34.473	0.051	0.051	0.000	0.000	0.000	0.000
103	D	121	LEU	0	-0.043	-0.011	36.328	-0.002	-0.002	0.000	0.000	0.000	0.000
104	D	122	ALA	0	-0.029	-0.005	38.943	-0.002	-0.002	0.000	0.000	0.000	0.000
105	D	123	LYS	1	0.945	0.951	39.680	-0.021	-0.021	0.000	0.000	0.000	0.000
106	D	124	SER	0	0.080	0.055	38.130	0.001	0.001	0.000	0.000	0.000	0.000
107	D	125	PHE	0	-0.036	-0.044	38.367	-0.001	-0.001	0.000	0.000	0.000	0.000
108	D	126	GLU	-1	-0.933	-0.956	37.452	0.023	0.023	0.000	0.000	0.000	0.000
109	D	127	MET	0	-0.012	-0.015	34.998	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	128	ILE	0	0.074	0.055	33.579	0.002	0.002	0.000	0.000	0.000	0.000
111	D	129	ILE	0	0.000	0.005	33.812	-0.002	-0.002	0.000	0.000	0.000	0.000
112	D	130	VAL	0	-0.007	-0.013	35.086	-0.003	-0.003	0.000	0.000	0.000	0.000
113	D	131	ALA	0	0.027	0.022	30.883	0.000	0.000	0.000	0.000	0.000	0.000
114	D	132	ARG	1	0.862	0.919	28.389	0.000	0.000	0.000	0.000	0.000	0.000
115	D	133	VAL	0	-0.013	0.001	30.376	-0.004	-0.004	0.000	0.000	0.000	0.000
116	D	134	LEU	0	-0.010	-0.013	29.681	-0.004	-0.004	0.000	0.000	0.000	0.000
117	D	135	VAL	0	0.021	0.015	24.819	-0.001	-0.001	0.000	0.000	0.000	0.000
118	D	136	GLY	0	0.010	0.004	25.704	-0.005	-0.005	0.000	0.000	0.000	0.000
119	D	137	ILE	0	-0.054	-0.018	27.021	-0.007	-0.007	0.000	0.000	0.000	0.000
120	D	138	CYS	0	-0.013	0.001	22.646	-0.006	-0.006	0.000	0.000	0.000	0.000
121	D	139	ALA	0	0.050	0.047	22.288	-0.009	-0.009	0.000	0.000	0.000	0.000
122	D	140	GLY	0	-0.001	0.007	22.936	-0.013	-0.013	0.000	0.000	0.000	0.000
123	D	141	LEU	0	-0.020	0.015	23.102	-0.006	-0.006	0.000	0.000	0.000	0.000
124	D	142	SER	0	-0.009	-0.035	18.777	-0.011	-0.011	0.000	0.000	0.000	0.000
125	D	143	SER	0	-0.021	-0.027	19.562	-0.020	-0.020	0.000	0.000	0.000	0.000
126	D	144	ASN	0	-0.059	-0.015	21.122	-0.006	-0.006	0.000	0.000	0.000	0.000
127	D	145	VAL	0	0.043	0.002	18.623	-0.013	-0.013	0.000	0.000	0.000	0.000
128	D	146	VAL	0	0.034	0.027	14.251	-0.011	-0.011	0.000	0.000	0.000	0.000
129	D	147	PRO	0	0.032	0.014	15.725	-0.030	-0.030	0.000	0.000	0.000	0.000
130	D	148	MET	0	-0.038	-0.003	17.300	-0.003	-0.003	0.000	0.000	0.000	0.000
131	D	149	TYR	0	-0.073	-0.070	11.966	-0.002	-0.002	0.000	0.000	0.000	0.000
132	D	150	LEU	0	0.008	-0.010	10.132	-0.014	-0.014	0.000	0.000	0.000	0.000
133	D	151	GLY	0	0.012	0.020	14.208	-0.023	-0.023	0.000	0.000	0.000	0.000
134	D	152	GLU	-1	-0.827	-0.884	17.185	-0.094	-0.094	0.000	0.000	0.000	0.000
135	D	153	LEU	0	-0.058	-0.024	11.829	0.009	0.009	0.000	0.000	0.000	0.000
136	D	154	ALA	0	-0.026	0.017	13.370	-0.016	-0.016	0.000	0.000	0.000	0.000
137	D	155	PRO	0	0.013	0.002	13.181	0.036	0.036	0.000	0.000	0.000	0.000
138	D	156	LYS	1	0.822	0.899	16.182	0.113	0.113	0.000	0.000	0.000	0.000
139	D	157	ASN	0	-0.011	-0.012	18.774	0.001	0.001	0.000	0.000	0.000	0.000
140	D	158	TRP	0	0.008	0.012	8.969	0.000	0.000	0.000	0.000	0.000	0.000
141	D	159	ARG	1	0.974	0.972	15.245	0.171	0.171	0.000	0.000	0.000	0.000
142	D	160	GLY	0	0.027	0.005	15.689	-0.020	-0.020	0.000	0.000	0.000	0.000
143	D	161	ALA	0	0.026	0.029	13.049	0.010	0.010	0.000	0.000	0.000	0.000
144	D	162	LEU	0	-0.024	-0.020	13.508	-0.023	-0.023	0.000	0.000	0.000	0.000
145	D	163	GLY	0	0.010	0.007	14.770	0.019	0.019	0.000	0.000	0.000	0.000
146	D	164	VAL	0	0.045	0.015	17.169	0.016	0.016	0.000	0.000	0.000	0.000
147	D	165	VAL	0	0.004	0.019	10.750	0.002	0.002	0.000	0.000	0.000	0.000
148	D	166	PRO	0	0.003	-0.001	13.580	-0.009	-0.009	0.000	0.000	0.000	0.000
149	D	167	GLN	0	0.041	0.012	14.700	0.028	0.028	0.000	0.000	0.000	0.000
150	D	168	LEU	0	0.047	0.023	12.567	0.018	0.018	0.000	0.000	0.000	0.000
151	D	169	PHE	0	0.005	-0.005	8.912	0.015	0.015	0.000	0.000	0.000	0.000
152	D	170	ILE	0	-0.031	0.000	14.706	0.035	0.035	0.000	0.000	0.000	0.000
153	D	171	THR	0	-0.025	-0.022	17.553	0.016	0.016	0.000	0.000	0.000	0.000
154	D	172	ILE	0	0.013	0.006	12.915	0.014	0.014	0.000	0.000	0.000	0.000
155	D	173	GLY	0	0.017	0.003	17.035	0.023	0.023	0.000	0.000	0.000	0.000
156	D	174	ILE	0	-0.028	-0.004	18.725	0.016	0.016	0.000	0.000	0.000	0.000
157	D	175	LEU	0	0.006	0.008	18.236	0.009	0.009	0.000	0.000	0.000	0.000
158	D	176	VAL	0	-0.015	-0.017	16.708	0.012	0.012	0.000	0.000	0.000	0.000
159	D	177	ALA	0	0.031	0.008	20.051	0.013	0.013	0.000	0.000	0.000	0.000
160	D	178	GLN	0	0.015	0.008	23.282	0.000	0.000	0.000	0.000	0.000	0.000
161	D	179	ILE	0	-0.029	-0.011	19.591	0.004	0.004	0.000	0.000	0.000	0.000
162	D	180	PHE	0	-0.032	-0.028	19.446	0.011	0.011	0.000	0.000	0.000	0.000
163	D	181	GLY	0	0.010	0.008	24.409	0.005	0.005	0.000	0.000	0.000	0.000
164	D	182	LEU	0	-0.016	-0.008	27.055	-0.004	-0.004	0.000	0.000	0.000	0.000
165	D	183	ARG	1	0.823	0.874	28.782	-0.007	-0.007	0.000	0.000	0.000	0.000
166	D	184	SER	0	-0.017	-0.005	30.215	0.002	0.002	0.000	0.000	0.000	0.000
167	D	185	LEU	0	-0.063	-0.032	24.752	0.004	0.004	0.000	0.000	0.000	0.000
168	D	186	LEU	0	-0.010	-0.007	25.272	0.005	0.005	0.000	0.000	0.000	0.000
169	D	187	ALA	0	-0.060	-0.010	29.178	-0.001	-0.001	0.000	0.000	0.000	0.000
170	D	188	ASN	0	0.061	0.023	31.618	0.001	0.001	0.000	0.000	0.000	0.000
171	D	189	GLU	-1	-0.887	-0.951	35.096	0.027	0.027	0.000	0.000	0.000	0.000
172	D	190	GLU	-1	-0.933	-0.973	34.975	0.040	0.040	0.000	0.000	0.000	0.000
173	D	191	GLY	0	0.011	0.013	32.104	0.005	0.005	0.000	0.000	0.000	0.000
174	D	192	TRP	0	0.017	0.001	30.549	0.004	0.004	0.000	0.000	0.000	0.000
175	D	193	PRO	0	0.042	0.020	30.344	0.000	0.000	0.000	0.000	0.000	0.000
176	D	194	ILE	0	-0.015	0.000	26.454	0.005	0.005	0.000	0.000	0.000	0.000
177	D	195	LEU	0	-0.002	0.015	25.335	0.006	0.006	0.000	0.000	0.000	0.000
178	D	196	LEU	0	-0.001	-0.005	25.644	-0.002	-0.002	0.000	0.000	0.000	0.000
179	D	197	GLY	0	0.018	0.009	26.073	-0.001	-0.001	0.000	0.000	0.000	0.000
180	D	198	LEU	0	-0.014	0.000	21.080	0.013	0.013	0.000	0.000	0.000	0.000
181	D	199	THR	0	0.002	-0.005	20.997	0.004	0.004	0.000	0.000	0.000	0.000
182	D	200	GLY	0	-0.006	-0.008	20.585	-0.005	-0.005	0.000	0.000	0.000	0.000
183	D	201	ILE	0	0.001	0.008	17.234	0.018	0.018	0.000	0.000	0.000	0.000
184	D	202	PRO	0	0.009	-0.007	15.128	0.036	0.036	0.000	0.000	0.000	0.000
185	D	203	ALA	0	0.013	0.013	14.932	0.005	0.005	0.000	0.000	0.000	0.000
186	D	204	VAL	0	0.003	-0.009	16.765	0.008	0.008	0.000	0.000	0.000	0.000
187	D	205	LEU	0	-0.030	0.002	10.480	0.042	0.042	0.000	0.000	0.000	0.000
188	D	206	GLN	0	-0.001	-0.003	11.880	0.086	0.086	0.000	0.000	0.000	0.000
189	D	207	LEU	0	-0.028	-0.025	12.971	-0.003	-0.003	0.000	0.000	0.000	0.000
190	D	208	LEU	0	-0.024	0.008	12.734	0.006	0.006	0.000	0.000	0.000	0.000
191	D	209	PHE	0	0.002	-0.023	7.793	0.109	0.109	0.000	0.000	0.000	0.000
192	D	210	LEU	0	0.015	0.023	9.626	-0.045	-0.045	0.000	0.000	0.000	0.000
193	D	211	PRO	0	0.033	0.020	11.240	-0.053	-0.053	0.000	0.000	0.000	0.000
194	D	212	PHE	0	0.020	0.026	7.328	-0.047	-0.047	0.000	0.000	0.000	0.000
195	D	213	PHE	0	-0.016	-0.014	4.700	-0.111	-0.061	-0.001	-0.001	-0.048	0.000
196	D	214	PRO	0	-0.006	-0.003	10.022	0.023	0.023	0.000	0.000	0.000	0.000
197	D	215	GLU	-1	-0.900	-0.935	13.126	-0.004	-0.004	0.000	0.000	0.000	0.000
198	D	216	SER	0	-0.020	-0.036	16.040	-0.022	-0.022	0.000	0.000	0.000	0.000
199	D	217	PRO	0	0.060	0.015	17.093	0.016	0.016	0.000	0.000	0.000	0.000
200	D	218	ARG	1	0.824	0.904	20.197	0.086	0.086	0.000	0.000	0.000	0.000
201	D	219	TYR	0	-0.046	-0.038	21.760	0.007	0.007	0.000	0.000	0.000	0.000
202	D	220	LEU	0	0.010	-0.007	20.269	0.008	0.008	0.000	0.000	0.000	0.000
203	D	221	LEU	0	0.034	0.038	24.058	0.007	0.007	0.000	0.000	0.000	0.000
204	D	222	ILE	0	-0.063	-0.014	26.303	0.006	0.006	0.000	0.000	0.000	0.000
205	D	223	GLN	0	-0.064	-0.041	26.881	0.003	0.003	0.000	0.000	0.000	0.000
206	D	224	LYS	1	0.866	0.923	25.752	0.005	0.005	0.000	0.000	0.000	0.000
207	D	225	LYS	1	0.829	0.937	28.127	0.027	0.027	0.000	0.000	0.000	0.000
208	D	226	ASP	-1	-0.802	-0.893	26.152	-0.002	-0.002	0.000	0.000	0.000	0.000
209	D	227	GLU	-1	-0.830	-0.915	25.831	-0.038	-0.038	0.000	0.000	0.000	0.000
210	D	228	ALA	0	-0.011	-0.012	25.207	-0.005	-0.005	0.000	0.000	0.000	0.000
211	D	229	ALA	0	0.011	0.008	22.428	0.000	0.000	0.000	0.000	0.000	0.000
212	D	230	ALA	0	0.006	0.014	20.804	-0.005	-0.005	0.000	0.000	0.000	0.000
213	D	231	LYS	1	0.876	0.928	20.490	0.033	0.033	0.000	0.000	0.000	0.000
214	D	232	SER	0	-0.051	-0.029	19.492	-0.009	-0.009	0.000	0.000	0.000	0.000
215	D	233	ALA	0	-0.027	-0.017	16.043	-0.002	-0.002	0.000	0.000	0.000	0.000
216	D	234	LEU	0	0.006	0.010	15.449	-0.027	-0.027	0.000	0.000	0.000	0.000
217	D	235	ARG	1	0.950	0.968	16.533	0.051	0.051	0.000	0.000	0.000	0.000
218	D	236	ARG	1	0.878	0.951	10.277	-0.021	-0.021	0.000	0.000	0.000	0.000
219	D	237	LEU	0	0.022	0.031	10.098	-0.053	-0.053	0.000	0.000	0.000	0.000
220	D	245	ALA	0	-0.026	-0.044	25.696	-0.002	-0.002	0.000	0.000	0.000	0.000
221	D	246	GLU	-1	-0.880	-0.932	22.149	-0.118	-0.118	0.000	0.000	0.000	0.000
222	D	247	ILE	0	-0.006	-0.029	19.365	0.001	0.001	0.000	0.000	0.000	0.000
223	D	248	GLU	-1	-0.896	-0.956	22.825	-0.056	-0.056	0.000	0.000	0.000	0.000
224	D	249	GLU	-1	-0.883	-0.952	25.190	-0.056	-0.056	0.000	0.000	0.000	0.000
225	D	250	ILE	0	-0.044	-0.008	23.519	0.000	0.000	0.000	0.000	0.000	0.000
226	D	251	LEU	0	0.008	0.004	22.581	0.000	0.000	0.000	0.000	0.000	0.000
227	D	252	GLU	-1	-0.859	-0.902	26.513	-0.044	-0.044	0.000	0.000	0.000	0.000
228	D	253	GLU	-1	-0.799	-0.905	26.572	-0.093	-0.093	0.000	0.000	0.000	0.000
229	D	254	ASP	-1	-0.817	-0.898	26.469	-0.079	-0.079	0.000	0.000	0.000	0.000
230	D	255	ARG	1	0.804	0.878	29.806	0.055	0.055	0.000	0.000	0.000	0.000
231	D	256	ALA	0	0.041	0.021	32.973	0.003	0.003	0.000	0.000	0.000	0.000
232	D	257	GLU	-1	-0.852	-0.915	29.772	-0.067	-0.067	0.000	0.000	0.000	0.000
233	D	258	LYS	1	0.892	0.938	31.347	0.046	0.046	0.000	0.000	0.000	0.000
234	D	259	ALA	0	-0.026	-0.005	35.321	0.003	0.003	0.000	0.000	0.000	0.000
235	D	260	VAL	0	-0.043	-0.008	35.901	0.002	0.002	0.000	0.000	0.000	0.000
236	D	261	GLY	0	0.002	0.025	36.947	0.002	0.002	0.000	0.000	0.000	0.000
237	D	262	PHE	0	-0.016	-0.025	31.476	-0.002	-0.002	0.000	0.000	0.000	0.000
238	D	263	ILE	0	-0.077	-0.035	36.602	0.004	0.004	0.000	0.000	0.000	0.000
239	D	264	SER	0	0.031	0.011	37.417	-0.001	-0.001	0.000	0.000	0.000	0.000
240	D	265	VAL	0	0.115	0.034	36.732	-0.001	-0.001	0.000	0.000	0.000	0.000
241	D	266	LEU	0	0.019	0.010	39.311	0.000	0.000	0.000	0.000	0.000	0.000
242	D	267	LYS	1	0.905	0.943	42.162	0.032	0.032	0.000	0.000	0.000	0.000
243	D	268	LEU	0	0.067	0.034	36.279	0.000	0.000	0.000	0.000	0.000	0.000
244	D	269	PHE	0	0.047	0.036	40.303	0.000	0.000	0.000	0.000	0.000	0.000
245	D	270	LYS	1	0.897	0.946	43.591	0.026	0.026	0.000	0.000	0.000	0.000
246	D	271	MET	0	-0.039	0.000	41.442	0.001	0.001	0.000	0.000	0.000	0.000
247	D	272	ARG	1	1.000	0.980	44.454	0.030	0.030	0.000	0.000	0.000	0.000
248	D	273	SER	0	-0.032	-0.001	42.497	-0.001	-0.001	0.000	0.000	0.000	0.000
249	D	274	LEU	0	0.078	0.028	38.072	-0.002	-0.002	0.000	0.000	0.000	0.000
250	D	275	ARG	1	0.931	0.980	40.355	0.031	0.031	0.000	0.000	0.000	0.000
251	D	276	TRP	0	0.057	0.031	41.775	0.000	0.000	0.000	0.000	0.000	0.000
252	D	277	GLN	0	0.041	0.042	36.686	0.000	0.000	0.000	0.000	0.000	0.000
253	D	278	VAL	0	0.001	-0.018	37.226	-0.002	-0.002	0.000	0.000	0.000	0.000
254	D	279	ILE	0	-0.014	-0.016	38.239	0.000	0.000	0.000	0.000	0.000	0.000
255	D	280	SER	0	0.047	0.022	36.738	0.001	0.001	0.000	0.000	0.000	0.000
256	D	281	ILE	0	0.004	0.009	32.850	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	282	ILE	0	-0.031	-0.002	34.405	0.000	0.000	0.000	0.000	0.000	0.000
258	D	283	VAL	0	0.017	0.013	36.930	0.001	0.001	0.000	0.000	0.000	0.000
259	D	284	LEU	0	-0.009	0.000	32.146	0.000	0.000	0.000	0.000	0.000	0.000
260	D	285	MET	0	-0.036	-0.010	27.987	-0.002	-0.002	0.000	0.000	0.000	0.000
261	D	286	ALA	0	0.017	0.008	32.919	0.001	0.001	0.000	0.000	0.000	0.000
262	D	287	GLY	0	0.026	0.014	35.847	0.002	0.002	0.000	0.000	0.000	0.000
263	D	288	GLN	0	-0.023	-0.018	27.317	0.005	0.005	0.000	0.000	0.000	0.000
264	D	289	GLN	0	-0.014	-0.027	28.525	0.005	0.005	0.000	0.000	0.000	0.000
265	D	290	LEU	0	-0.020	-0.007	32.979	0.003	0.003	0.000	0.000	0.000	0.000
266	D	291	SER	0	-0.031	-0.017	33.692	0.002	0.002	0.000	0.000	0.000	0.000
267	D	292	GLY	0	0.011	0.024	35.113	0.001	0.001	0.000	0.000	0.000	0.000
268	D	293	VAL	0	-0.005	0.005	28.514	0.001	0.001	0.000	0.000	0.000	0.000
269	D	294	ASN	0	0.003	-0.028	27.863	0.000	0.000	0.000	0.000	0.000	0.000
270	D	295	ALA	0	-0.007	0.005	30.698	0.004	0.004	0.000	0.000	0.000	0.000
271	D	296	ILE	0	0.020	0.016	30.526	0.003	0.003	0.000	0.000	0.000	0.000
272	D	297	TYR	0	0.007	-0.010	26.078	0.004	0.004	0.000	0.000	0.000	0.000
273	D	298	TYR	0	-0.050	-0.037	29.006	0.004	0.004	0.000	0.000	0.000	0.000
274	D	299	TYR	0	0.019	-0.025	31.713	0.005	0.005	0.000	0.000	0.000	0.000
275	D	300	ALA	0	0.021	0.022	31.188	0.001	0.001	0.000	0.000	0.000	0.000
276	D	301	ASP	-1	-0.753	-0.881	32.129	-0.003	-0.003	0.000	0.000	0.000	0.000
277	D	302	GLN	0	-0.021	-0.019	34.631	0.003	0.003	0.000	0.000	0.000	0.000
278	D	303	ILE	0	-0.071	-0.018	35.036	-0.001	-0.001	0.000	0.000	0.000	0.000
279	D	304	TYR	0	0.018	-0.006	31.850	-0.002	-0.002	0.000	0.000	0.000	0.000
280	D	305	LEU	0	0.045	0.029	37.563	0.000	0.000	0.000	0.000	0.000	0.000
281	D	306	SER	0	-0.085	-0.046	40.231	0.001	0.001	0.000	0.000	0.000	0.000
282	D	307	ALA	0	-0.036	-0.017	41.142	-0.001	-0.001	0.000	0.000	0.000	0.000
283	D	308	GLY	0	-0.019	-0.022	41.433	0.001	0.001	0.000	0.000	0.000	0.000
284	D	309	VAL	0	-0.063	-0.013	36.521	0.000	0.000	0.000	0.000	0.000	0.000
285	D	310	ASN	0	-0.025	-0.021	39.866	0.001	0.001	0.000	0.000	0.000	0.000
286	D	311	GLU	-1	-0.816	-0.915	38.901	0.008	0.008	0.000	0.000	0.000	0.000
287	D	312	ASP	-1	-0.843	-0.918	36.779	0.012	0.012	0.000	0.000	0.000	0.000
288	D	313	ASP	-1	-0.865	-0.927	35.494	-0.003	-0.003	0.000	0.000	0.000	0.000
289	D	314	VAL	0	-0.016	-0.012	34.192	-0.003	-0.003	0.000	0.000	0.000	0.000
290	D	315	GLN	0	0.040	0.015	31.506	-0.001	-0.001	0.000	0.000	0.000	0.000
291	D	316	TYR	0	-0.036	-0.005	29.932	0.001	0.001	0.000	0.000	0.000	0.000
292	D	317	VAL	0	-0.035	-0.018	29.416	-0.004	-0.004	0.000	0.000	0.000	0.000
293	D	318	THR	0	-0.035	-0.020	29.408	-0.006	-0.006	0.000	0.000	0.000	0.000
294	D	319	ALA	0	0.019	0.016	25.508	-0.006	-0.006	0.000	0.000	0.000	0.000
295	D	320	GLY	0	0.010	0.007	24.807	-0.006	-0.006	0.000	0.000	0.000	0.000
296	D	321	THR	0	-0.019	-0.017	26.002	-0.008	-0.008	0.000	0.000	0.000	0.000
297	D	322	GLY	0	0.033	0.020	23.907	-0.008	-0.008	0.000	0.000	0.000	0.000
298	D	323	ALA	0	-0.013	-0.002	21.335	-0.012	-0.012	0.000	0.000	0.000	0.000
299	D	324	VAL	0	0.000	-0.006	21.656	-0.014	-0.014	0.000	0.000	0.000	0.000
300	D	325	ASN	0	0.001	-0.003	22.657	-0.012	-0.012	0.000	0.000	0.000	0.000
301	D	326	VAL	0	0.019	0.020	16.804	-0.015	-0.015	0.000	0.000	0.000	0.000
302	D	327	LEU	0	0.003	0.001	18.855	-0.023	-0.023	0.000	0.000	0.000	0.000
303	D	328	ILE	0	-0.002	0.015	20.357	-0.010	-0.010	0.000	0.000	0.000	0.000
304	D	329	THR	0	-0.014	-0.002	18.078	-0.007	-0.007	0.000	0.000	0.000	0.000
305	D	330	VAL	0	-0.063	-0.035	14.398	-0.021	-0.021	0.000	0.000	0.000	0.000
306	D	331	CYS	0	-0.038	-0.012	16.905	-0.016	-0.016	0.000	0.000	0.000	0.000
307	D	332	ALA	0	0.006	-0.030	19.711	-0.008	-0.008	0.000	0.000	0.000	0.000
308	D	333	ILE	0	-0.031	-0.012	13.973	0.003	0.003	0.000	0.000	0.000	0.000
309	D	334	PHE	0	0.041	0.018	13.863	-0.004	-0.004	0.000	0.000	0.000	0.000
310	D	335	VAL	0	-0.027	-0.014	19.210	0.012	0.012	0.000	0.000	0.000	0.000
311	D	336	VAL	0	-0.013	-0.008	20.918	0.012	0.012	0.000	0.000	0.000	0.000
312	D	337	GLU	-1	-1.003	-1.005	18.738	-0.207	-0.207	0.000	0.000	0.000	0.000
313	D	338	LEU	0	-0.036	-0.007	21.061	0.009	0.009	0.000	0.000	0.000	0.000
314	D	339	MET	0	-0.037	-0.015	24.550	0.011	0.011	0.000	0.000	0.000	0.000
315	D	340	GLY	0	0.004	0.016	27.004	0.009	0.009	0.000	0.000	0.000	0.000
316	D	341	ARG	1	0.857	0.901	23.654	0.128	0.128	0.000	0.000	0.000	0.000
317	D	342	ARG	1	0.865	0.921	29.504	0.062	0.062	0.000	0.000	0.000	0.000
318	D	343	PHE	0	0.012	0.005	30.748	0.004	0.004	0.000	0.000	0.000	0.000
319	D	344	LEU	0	0.075	0.038	25.819	0.004	0.004	0.000	0.000	0.000	0.000
320	D	345	LEU	0	0.009	0.011	30.240	0.003	0.003	0.000	0.000	0.000	0.000
321	D	346	LEU	0	-0.016	-0.012	31.822	0.004	0.004	0.000	0.000	0.000	0.000
322	D	347	LEU	0	-0.016	0.002	30.959	0.004	0.004	0.000	0.000	0.000	0.000
323	D	348	GLY	0	0.035	0.013	31.572	0.003	0.003	0.000	0.000	0.000	0.000
324	D	349	PHE	0	0.027	-0.007	32.320	0.003	0.003	0.000	0.000	0.000	0.000
325	D	350	SER	0	-0.016	-0.007	35.276	0.005	0.005	0.000	0.000	0.000	0.000
326	D	351	VAL	0	-0.028	-0.008	32.999	0.004	0.004	0.000	0.000	0.000	0.000
327	D	352	CYS	0	-0.019	-0.003	32.948	0.001	0.001	0.000	0.000	0.000	0.000
328	D	353	PHE	0	0.039	0.022	35.607	0.004	0.004	0.000	0.000	0.000	0.000
329	D	354	THR	0	0.000	-0.011	38.348	0.003	0.003	0.000	0.000	0.000	0.000
330	D	355	ALA	0	-0.012	0.000	36.328	0.002	0.002	0.000	0.000	0.000	0.000
331	D	356	CYS	0	-0.025	-0.012	37.894	0.002	0.002	0.000	0.000	0.000	0.000
332	D	357	CYS	0	-0.071	-0.035	40.107	0.003	0.003	0.000	0.000	0.000	0.000
333	D	358	VAL	0	0.008	0.004	40.537	0.002	0.002	0.000	0.000	0.000	0.000
334	D	359	LEU	0	0.025	0.023	37.898	0.002	0.002	0.000	0.000	0.000	0.000
335	D	360	THR	0	-0.059	-0.004	41.639	0.002	0.002	0.000	0.000	0.000	0.000
336	D	361	GLY	0	0.030	0.011	44.605	0.001	0.001	0.000	0.000	0.000	0.000
337	D	362	ALA	0	-0.014	-0.054	42.884	0.001	0.001	0.000	0.000	0.000	0.000
338	D	363	LEU	0	-0.034	-0.014	41.149	0.001	0.001	0.000	0.000	0.000	0.000
339	D	364	ALA	0	-0.066	-0.017	45.153	0.002	0.002	0.000	0.000	0.000	0.000
340	D	365	LEU	0	-0.018	-0.002	48.698	0.001	0.001	0.000	0.000	0.000	0.000
341	D	366	GLN	0	0.029	-0.004	46.084	-0.001	-0.001	0.000	0.000	0.000	0.000
342	D	367	ASP	-1	-0.889	-0.950	49.065	-0.011	-0.011	0.000	0.000	0.000	0.000
343	D	368	VAL	0	-0.004	-0.002	49.090	0.000	0.000	0.000	0.000	0.000	0.000
344	D	369	ILE	0	-0.043	0.016	45.946	-0.001	-0.001	0.000	0.000	0.000	0.000
345	D	370	SER	0	0.024	-0.011	45.014	0.001	0.001	0.000	0.000	0.000	0.000
346	D	371	TRP	0	-0.039	-0.032	43.769	-0.001	-0.001	0.000	0.000	0.000	0.000
347	D	372	MET	0	0.007	0.008	44.266	-0.002	-0.002	0.000	0.000	0.000	0.000
348	D	373	PRO	0	0.061	0.049	41.483	-0.002	-0.002	0.000	0.000	0.000	0.000
349	D	374	TYR	0	0.019	-0.004	38.462	-0.001	-0.001	0.000	0.000	0.000	0.000
350	D	375	VAL	0	-0.002	0.004	38.343	-0.003	-0.003	0.000	0.000	0.000	0.000
351	D	376	SER	0	0.070	0.027	38.653	-0.002	-0.002	0.000	0.000	0.000	0.000
352	D	377	ILE	0	0.032	0.017	33.925	-0.002	-0.002	0.000	0.000	0.000	0.000
353	D	378	ALA	0	0.016	0.017	34.199	-0.003	-0.003	0.000	0.000	0.000	0.000
354	D	379	CYS	0	-0.090	-0.013	34.574	-0.004	-0.004	0.000	0.000	0.000	0.000
355	D	380	VAL	0	0.044	0.023	31.923	-0.003	-0.003	0.000	0.000	0.000	0.000
356	D	381	ILE	0	0.009	0.008	29.196	-0.005	-0.005	0.000	0.000	0.000	0.000
357	D	382	SER	0	-0.040	-0.051	30.268	-0.006	-0.006	0.000	0.000	0.000	0.000
358	D	383	TYR	0	0.001	-0.020	31.648	-0.006	-0.006	0.000	0.000	0.000	0.000
359	D	384	VAL	0	-0.006	-0.006	26.591	-0.005	-0.005	0.000	0.000	0.000	0.000
360	D	385	ILE	0	-0.020	-0.015	27.162	-0.008	-0.008	0.000	0.000	0.000	0.000
361	D	386	GLY	0	0.011	0.006	27.898	-0.007	-0.007	0.000	0.000	0.000	0.000
362	D	387	HIS	0	0.048	0.002	29.062	-0.008	-0.008	0.000	0.000	0.000	0.000
363	D	388	ALA	0	-0.021	-0.004	23.999	-0.004	-0.004	0.000	0.000	0.000	0.000
364	D	389	LEU	0	-0.017	-0.005	24.226	-0.012	-0.012	0.000	0.000	0.000	0.000
365	D	390	GLY	0	0.034	0.007	25.883	-0.006	-0.006	0.000	0.000	0.000	0.000
366	D	391	PRO	0	-0.046	-0.016	28.501	-0.002	-0.002	0.000	0.000	0.000	0.000
367	D	392	SER	0	0.007	-0.006	24.796	0.002	0.002	0.000	0.000	0.000	0.000
368	D	393	PRO	0	-0.015	-0.005	22.245	-0.001	-0.001	0.000	0.000	0.000	0.000
369	D	394	ILE	0	0.008	0.020	24.071	-0.003	-0.003	0.000	0.000	0.000	0.000
370	D	395	PRO	0	-0.002	0.002	26.662	0.000	0.000	0.000	0.000	0.000	0.000
371	D	396	ALA	0	0.012	-0.004	24.278	0.003	0.003	0.000	0.000	0.000	0.000
372	D	397	LEU	0	0.008	0.012	21.438	-0.001	-0.001	0.000	0.000	0.000	0.000
373	D	398	LEU	0	0.059	0.037	25.343	0.002	0.002	0.000	0.000	0.000	0.000
374	D	399	VAL	0	-0.036	-0.011	28.521	0.005	0.005	0.000	0.000	0.000	0.000
375	D	400	THR	0	-0.080	-0.049	23.984	0.002	0.002	0.000	0.000	0.000	0.000
376	D	401	GLU	-1	-0.816	-0.882	26.192	-0.114	-0.114	0.000	0.000	0.000	0.000
377	D	402	ILE	0	-0.036	-0.016	29.242	0.005	0.005	0.000	0.000	0.000	0.000
378	D	403	PHE	0	-0.032	-0.021	31.728	0.008	0.008	0.000	0.000	0.000	0.000
379	D	404	LEU	0	0.023	0.008	31.893	-0.004	-0.004	0.000	0.000	0.000	0.000
380	D	405	GLN	0	0.065	0.017	28.147	-0.002	-0.002	0.000	0.000	0.000	0.000
381	D	406	SER	0	0.028	0.017	32.191	0.000	0.000	0.000	0.000	0.000	0.000
382	D	407	SER	0	0.001	-0.017	35.090	0.002	0.002	0.000	0.000	0.000	0.000
383	D	408	ARG	1	0.893	0.966	27.273	0.091	0.091	0.000	0.000	0.000	0.000
384	D	409	PRO	0	0.021	0.017	30.253	-0.001	-0.001	0.000	0.000	0.000	0.000
385	D	410	ALA	0	-0.002	-0.004	31.289	0.002	0.002	0.000	0.000	0.000	0.000
386	D	411	ALA	0	0.001	-0.006	32.359	0.002	0.002	0.000	0.000	0.000	0.000
387	D	412	TYR	0	0.026	0.001	25.423	0.001	0.001	0.000	0.000	0.000	0.000
388	D	413	MET	0	0.019	0.032	30.253	0.002	0.002	0.000	0.000	0.000	0.000
389	D	414	VAL	0	-0.013	0.000	32.348	0.003	0.003	0.000	0.000	0.000	0.000
390	D	415	ALA	0	0.027	0.011	30.660	0.002	0.002	0.000	0.000	0.000	0.000
391	D	416	GLY	0	0.040	0.017	29.707	0.000	0.000	0.000	0.000	0.000	0.000
392	D	417	THR	0	-0.030	-0.031	30.512	0.004	0.004	0.000	0.000	0.000	0.000
393	D	418	VAL	0	-0.015	-0.009	33.835	0.003	0.003	0.000	0.000	0.000	0.000
394	D	419	HIS	0	0.018	0.027	27.341	0.000	0.000	0.000	0.000	0.000	0.000
395	D	420	TRP	0	0.031	0.013	25.374	0.003	0.003	0.000	0.000	0.000	0.000
396	D	421	LEU	0	0.033	0.016	31.757	0.004	0.004	0.000	0.000	0.000	0.000
397	D	422	SER	0	-0.013	-0.015	34.330	0.003	0.003	0.000	0.000	0.000	0.000
398	D	423	ASN	0	-0.007	0.003	28.683	0.006	0.006	0.000	0.000	0.000	0.000
399	D	424	PHE	0	-0.040	-0.019	32.987	0.002	0.002	0.000	0.000	0.000	0.000
400	D	425	THR	0	0.019	-0.004	35.198	0.002	0.002	0.000	0.000	0.000	0.000
401	D	426	VAL	0	-0.003	0.011	35.116	0.002	0.002	0.000	0.000	0.000	0.000
402	D	427	GLY	0	0.033	0.012	34.975	0.001	0.001	0.000	0.000	0.000	0.000
403	D	428	LEU	0	-0.057	-0.004	35.746	0.003	0.003	0.000	0.000	0.000	0.000
404	D	429	VAL	0	0.003	-0.023	39.128	0.002	0.002	0.000	0.000	0.000	0.000
405	D	430	PHE	0	0.016	0.012	38.265	0.000	0.000	0.000	0.000	0.000	0.000
406	D	431	PRO	0	0.031	0.021	39.089	0.000	0.000	0.000	0.000	0.000	0.000
407	D	432	PHE	0	0.029	0.003	41.750	0.001	0.001	0.000	0.000	0.000	0.000
408	D	433	ILE	0	-0.037	0.006	41.800	0.000	0.000	0.000	0.000	0.000	0.000
409	D	434	GLN	0	0.047	0.039	39.965	0.000	0.000	0.000	0.000	0.000	0.000
410	D	435	VAL	0	-0.036	-0.005	44.325	0.001	0.001	0.000	0.000	0.000	0.000
411	D	436	GLY	0	-0.038	-0.015	47.025	0.000	0.000	0.000	0.000	0.000	0.000
412	D	437	LEU	0	-0.049	-0.047	46.431	0.000	0.000	0.000	0.000	0.000	0.000
413	D	438	GLY	0	0.066	0.048	47.173	-0.001	-0.001	0.000	0.000	0.000	0.000
414	D	439	ALA	0	0.035	0.030	45.486	-0.001	-0.001	0.000	0.000	0.000	0.000
415	D	440	TYR	0	-0.020	-0.018	45.751	-0.001	-0.001	0.000	0.000	0.000	0.000
416	D	441	SER	0	-0.019	-0.023	42.102	-0.001	-0.001	0.000	0.000	0.000	0.000
417	D	442	PHE	0	0.042	0.004	36.979	-0.001	-0.001	0.000	0.000	0.000	0.000
418	D	443	VAL	0	0.013	0.010	41.891	-0.002	-0.002	0.000	0.000	0.000	0.000
419	D	444	ILE	0	-0.010	-0.016	42.645	-0.001	-0.001	0.000	0.000	0.000	0.000
420	D	445	PHE	0	0.031	0.024	37.927	-0.001	-0.001	0.000	0.000	0.000	0.000
421	D	446	ALA	0	0.049	0.038	39.974	-0.003	-0.003	0.000	0.000	0.000	0.000
422	D	447	VAL	0	0.014	0.004	41.925	-0.001	-0.001	0.000	0.000	0.000	0.000
423	D	448	ILE	0	0.017	0.018	38.171	-0.001	-0.001	0.000	0.000	0.000	0.000
424	D	449	CYS	0	-0.027	-0.001	37.591	-0.003	-0.003	0.000	0.000	0.000	0.000
425	D	450	LEU	0	-0.005	0.023	39.231	-0.002	-0.002	0.000	0.000	0.000	0.000
426	D	451	LEU	0	-0.001	-0.014	42.483	-0.001	-0.001	0.000	0.000	0.000	0.000
427	D	452	THR	0	-0.049	-0.034	36.215	-0.001	-0.001	0.000	0.000	0.000	0.000
428	D	453	THR	0	0.003	-0.029	38.608	-0.003	-0.003	0.000	0.000	0.000	0.000
429	D	454	VAL	0	-0.006	0.002	39.587	-0.001	-0.001	0.000	0.000	0.000	0.000
430	D	455	TYR	0	-0.004	-0.020	38.990	0.001	0.001	0.000	0.000	0.000	0.000
431	D	456	ILE	0	-0.048	-0.027	35.247	-0.001	-0.001	0.000	0.000	0.000	0.000
432	D	457	PHE	0	-0.012	0.015	38.182	-0.003	-0.003	0.000	0.000	0.000	0.000
433	D	458	LEU	0	-0.018	-0.016	40.653	-0.001	-0.001	0.000	0.000	0.000	0.000
434	D	459	ILE	0	-0.057	-0.009	40.859	0.000	0.000	0.000	0.000	0.000	0.000
435	D	460	ILE	0	-0.024	-0.004	35.101	-0.001	-0.001	0.000	0.000	0.000	0.000
436	D	461	PRO	0	0.009	0.015	37.372	0.000	0.000	0.000	0.000	0.000	0.000
437	D	462	GLU	-1	-0.870	-0.942	30.639	-0.096	-0.096	0.000	0.000	0.000	0.000

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