FMO DATABASE

FMODB ID: 72YJK

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	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	437
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7761894.726233
FMO2-HF: Nuclear repulsion	7594518.134103
FMO2-HF: Total energy	-167376.59213
FMO2-MP2: Total energy	-167864.59303

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.
-7.739	-3.284	1.173	-2.156	-3.472	0.008

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 : 0.029 / 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	0.015	0.000	3.691	-1.158	1.018	-0.002	-1.015	-1.159	0.005
4	D	22	LEU	0	0.000	0.003	2.429	-3.679	-1.999	1.174	-0.935	-1.919	0.002
5	D	23	ILE	0	-0.019	-0.011	3.930	-1.693	-1.094	0.001	-0.206	-0.394	0.001
6	D	24	ALA	0	-0.010	-0.004	5.622	-0.127	-0.127	0.000	0.000	0.000	0.000
7	D	25	ALA	0	-0.012	0.015	7.568	-0.123	-0.123	0.000	0.000	0.000	0.000
8	D	26	PHE	0	-0.020	-0.013	7.385	-0.157	-0.157	0.000	0.000	0.000	0.000
9	D	27	GLY	0	0.038	0.010	10.975	-0.118	-0.118	0.000	0.000	0.000	0.000
10	D	28	SER	0	0.011	-0.008	12.279	-0.036	-0.036	0.000	0.000	0.000	0.000
11	D	29	SER	0	-0.006	-0.003	15.021	-0.043	-0.043	0.000	0.000	0.000	0.000
12	D	30	PHE	0	0.016	0.019	14.305	-0.027	-0.027	0.000	0.000	0.000	0.000
13	D	31	GLN	0	0.055	0.034	16.314	-0.033	-0.033	0.000	0.000	0.000	0.000
14	D	32	TYR	0	-0.015	-0.010	18.927	-0.018	-0.018	0.000	0.000	0.000	0.000
15	D	33	GLY	0	0.028	-0.001	19.635	-0.013	-0.013	0.000	0.000	0.000	0.000
16	D	34	TYR	0	-0.099	-0.088	19.957	-0.012	-0.012	0.000	0.000	0.000	0.000
17	D	35	ASN	0	0.028	0.004	21.744	-0.015	-0.015	0.000	0.000	0.000	0.000
18	D	36	VAL	0	-0.032	0.001	24.242	-0.007	-0.007	0.000	0.000	0.000	0.000
19	D	37	ALA	0	0.034	0.010	24.814	-0.006	-0.006	0.000	0.000	0.000	0.000
20	D	38	ALA	0	-0.019	0.002	25.286	-0.004	-0.004	0.000	0.000	0.000	0.000
21	D	39	ILE	0	-0.048	-0.022	27.012	0.000	0.000	0.000	0.000	0.000	0.000
22	D	40	ASN	0	0.008	0.014	29.665	-0.004	-0.004	0.000	0.000	0.000	0.000
23	D	41	SER	0	0.016	0.024	29.087	-0.001	-0.001	0.000	0.000	0.000	0.000
24	D	42	PRO	0	0.019	0.017	30.038	-0.002	-0.002	0.000	0.000	0.000	0.000
25	D	43	SER	0	-0.030	-0.026	33.031	-0.001	-0.001	0.000	0.000	0.000	0.000
26	D	44	GLU	-1	-0.924	-0.958	35.616	0.020	0.020	0.000	0.000	0.000	0.000
27	D	45	PHE	0	0.085	0.041	34.917	0.000	0.000	0.000	0.000	0.000	0.000
28	D	46	MET	0	-0.085	-0.017	33.909	0.003	0.003	0.000	0.000	0.000	0.000
29	D	47	LYS	1	0.914	0.945	37.683	-0.028	-0.028	0.000	0.000	0.000	0.000
30	D	48	ASP	-1	-0.801	-0.896	40.839	0.028	0.028	0.000	0.000	0.000	0.000
31	D	49	PHE	0	-0.011	-0.001	39.513	0.000	0.000	0.000	0.000	0.000	0.000
32	D	50	TYR	0	-0.071	0.001	37.536	0.002	0.002	0.000	0.000	0.000	0.000
33	D	51	ALA	0	0.020	0.008	42.896	0.000	0.000	0.000	0.000	0.000	0.000
34	D	52	TYR	0	0.071	0.016	41.982	-0.001	-0.001	0.000	0.000	0.000	0.000
35	D	53	THR	0	-0.040	-0.072	43.255	0.001	0.001	0.000	0.000	0.000	0.000
36	D	54	TYR	0	-0.085	-0.039	46.020	0.001	0.001	0.000	0.000	0.000	0.000
37	D	55	TYR	0	-0.011	-0.001	48.338	0.000	0.000	0.000	0.000	0.000	0.000
38	D	56	ASP	-1	-0.838	-0.913	48.381	0.033	0.033	0.000	0.000	0.000	0.000
39	D	57	ARG	1	0.723	0.864	45.250	-0.041	-0.041	0.000	0.000	0.000	0.000
40	D	58	VAL	0	-0.017	-0.004	51.180	-0.001	-0.001	0.000	0.000	0.000	0.000
41	D	59	GLY	0	0.003	0.022	53.233	-0.001	-0.001	0.000	0.000	0.000	0.000
42	D	60	GLU	-1	-0.953	-0.982	54.734	0.022	0.022	0.000	0.000	0.000	0.000
43	D	61	TYR	0	0.012	-0.003	51.699	0.001	0.001	0.000	0.000	0.000	0.000
44	D	62	MET	0	-0.047	-0.003	45.687	0.000	0.000	0.000	0.000	0.000	0.000
45	D	63	ASN	0	0.014	-0.003	50.861	-0.001	-0.001	0.000	0.000	0.000	0.000
46	D	64	GLU	-1	-0.810	-0.917	49.606	0.022	0.022	0.000	0.000	0.000	0.000
47	D	65	PHE	0	0.000	0.007	48.209	0.001	0.001	0.000	0.000	0.000	0.000
48	D	66	TYR	0	0.014	-0.007	47.244	0.002	0.002	0.000	0.000	0.000	0.000
49	D	67	LEU	0	0.070	0.037	43.325	0.003	0.003	0.000	0.000	0.000	0.000
50	D	68	THR	0	-0.024	-0.008	43.367	0.002	0.002	0.000	0.000	0.000	0.000
51	D	69	LEU	0	-0.068	-0.031	42.793	0.001	0.001	0.000	0.000	0.000	0.000
52	D	70	LEU	0	-0.009	-0.004	41.657	0.002	0.002	0.000	0.000	0.000	0.000
53	D	71	TRP	0	0.015	-0.007	34.683	0.004	0.004	0.000	0.000	0.000	0.000
54	D	72	SER	0	0.049	0.005	37.888	0.002	0.002	0.000	0.000	0.000	0.000
55	D	73	VAL	0	-0.026	0.012	37.956	0.002	0.002	0.000	0.000	0.000	0.000
56	D	74	THR	0	0.000	0.002	34.454	0.005	0.005	0.000	0.000	0.000	0.000
57	D	75	VAL	0	0.020	0.017	32.628	0.006	0.006	0.000	0.000	0.000	0.000
58	D	76	SER	0	-0.041	-0.037	32.818	0.004	0.004	0.000	0.000	0.000	0.000
59	D	77	MET	0	0.038	0.004	34.449	0.001	0.001	0.000	0.000	0.000	0.000
60	D	78	PHE	0	-0.029	0.014	24.680	0.005	0.005	0.000	0.000	0.000	0.000
61	D	79	PRO	0	-0.031	-0.006	29.826	0.006	0.006	0.000	0.000	0.000	0.000
62	D	80	PHE	0	0.022	0.005	30.860	0.000	0.000	0.000	0.000	0.000	0.000
63	D	81	GLY	0	0.037	0.003	31.196	0.001	0.001	0.000	0.000	0.000	0.000
64	D	82	GLY	0	0.008	0.015	28.195	0.007	0.007	0.000	0.000	0.000	0.000
65	D	83	PHE	0	0.022	-0.002	28.966	0.003	0.003	0.000	0.000	0.000	0.000
66	D	84	LEU	0	-0.013	0.000	31.757	0.001	0.001	0.000	0.000	0.000	0.000
67	D	85	GLY	0	0.030	-0.002	28.509	0.003	0.003	0.000	0.000	0.000	0.000
68	D	86	SER	0	-0.098	-0.032	27.407	0.006	0.006	0.000	0.000	0.000	0.000
69	D	87	LEU	0	-0.033	-0.018	28.431	-0.001	-0.001	0.000	0.000	0.000	0.000
70	D	88	MET	0	-0.032	-0.012	29.261	0.002	0.002	0.000	0.000	0.000	0.000
71	D	89	VAL	0	0.034	0.013	24.366	0.008	0.008	0.000	0.000	0.000	0.000
72	D	90	GLY	0	-0.002	0.000	26.983	0.006	0.006	0.000	0.000	0.000	0.000
73	D	91	PRO	0	0.008	-0.003	29.368	0.003	0.003	0.000	0.000	0.000	0.000
74	D	92	LEU	0	0.072	0.054	26.298	0.003	0.003	0.000	0.000	0.000	0.000
75	D	93	VAL	0	0.018	0.020	23.397	0.011	0.011	0.000	0.000	0.000	0.000
76	D	94	ASN	0	-0.077	-0.041	25.506	0.004	0.004	0.000	0.000	0.000	0.000
77	D	95	ASN	0	-0.061	-0.045	28.067	-0.010	-0.010	0.000	0.000	0.000	0.000
78	D	96	LEU	0	0.039	0.055	25.071	0.003	0.003	0.000	0.000	0.000	0.000
79	D	97	GLY	0	0.037	0.037	23.110	0.017	0.017	0.000	0.000	0.000	0.000
80	D	98	ARG	1	0.792	0.882	18.966	-0.163	-0.163	0.000	0.000	0.000	0.000
81	D	99	LYS	1	0.955	0.974	14.938	-0.505	-0.505	0.000	0.000	0.000	0.000
82	D	100	GLY	0	0.019	0.019	18.192	0.014	0.014	0.000	0.000	0.000	0.000
83	D	101	THR	0	0.002	-0.015	21.409	-0.011	-0.011	0.000	0.000	0.000	0.000
84	D	102	LEU	0	-0.038	-0.020	15.529	-0.007	-0.007	0.000	0.000	0.000	0.000
85	D	103	LEU	0	0.011	0.010	16.664	0.022	0.022	0.000	0.000	0.000	0.000
86	D	104	PHE	0	-0.020	0.001	19.851	-0.014	-0.014	0.000	0.000	0.000	0.000
87	D	105	ASN	0	0.041	-0.009	20.363	0.007	0.007	0.000	0.000	0.000	0.000
88	D	106	ASN	0	0.049	0.033	16.791	-0.028	-0.028	0.000	0.000	0.000	0.000
89	D	107	ILE	0	-0.018	-0.009	20.881	-0.010	-0.010	0.000	0.000	0.000	0.000
90	D	108	PHE	0	-0.061	-0.020	23.383	-0.019	-0.019	0.000	0.000	0.000	0.000
91	D	109	SER	0	-0.005	-0.020	21.932	-0.024	-0.024	0.000	0.000	0.000	0.000
92	D	110	ILE	0	-0.028	-0.013	21.268	-0.008	-0.008	0.000	0.000	0.000	0.000
93	D	111	VAL	0	0.009	0.008	25.020	-0.012	-0.012	0.000	0.000	0.000	0.000
94	D	112	PRO	0	0.015	0.009	26.695	-0.010	-0.010	0.000	0.000	0.000	0.000
95	D	113	ALA	0	0.004	0.008	24.736	-0.009	-0.009	0.000	0.000	0.000	0.000
96	D	114	LEU	0	0.019	0.003	26.763	-0.008	-0.008	0.000	0.000	0.000	0.000
97	D	115	LEU	0	-0.035	-0.013	28.974	-0.009	-0.009	0.000	0.000	0.000	0.000
98	D	116	MET	0	-0.017	-0.013	27.183	-0.011	-0.011	0.000	0.000	0.000	0.000
99	D	117	GLY	0	-0.004	0.009	29.688	-0.006	-0.006	0.000	0.000	0.000	0.000
100	D	118	PHE	0	0.010	-0.002	30.078	-0.004	-0.004	0.000	0.000	0.000	0.000
101	D	119	SER	0	-0.032	-0.031	33.579	-0.006	-0.006	0.000	0.000	0.000	0.000
102	D	120	GLU	-1	-0.960	-0.970	34.580	0.066	0.066	0.000	0.000	0.000	0.000
103	D	121	LEU	0	-0.035	-0.009	36.711	-0.004	-0.004	0.000	0.000	0.000	0.000
104	D	122	ALA	0	-0.031	-0.002	39.189	-0.004	-0.004	0.000	0.000	0.000	0.000
105	D	123	LYS	1	0.927	0.938	39.893	-0.050	-0.050	0.000	0.000	0.000	0.000
106	D	124	SER	0	0.077	0.059	38.206	0.004	0.004	0.000	0.000	0.000	0.000
107	D	125	PHE	0	-0.012	-0.033	38.479	0.003	0.003	0.000	0.000	0.000	0.000
108	D	126	GLU	-1	-0.926	-0.956	37.837	0.072	0.072	0.000	0.000	0.000	0.000
109	D	127	MET	0	-0.012	-0.014	35.214	0.002	0.002	0.000	0.000	0.000	0.000
110	D	128	ILE	0	0.045	0.051	33.704	0.005	0.005	0.000	0.000	0.000	0.000
111	D	129	ILE	0	0.001	0.006	33.930	0.004	0.004	0.000	0.000	0.000	0.000
112	D	130	VAL	0	-0.005	-0.009	35.240	0.002	0.002	0.000	0.000	0.000	0.000
113	D	131	ALA	0	0.031	0.020	31.180	0.006	0.006	0.000	0.000	0.000	0.000
114	D	132	ARG	1	0.858	0.927	28.301	-0.066	-0.066	0.000	0.000	0.000	0.000
115	D	133	VAL	0	-0.002	0.008	30.423	0.004	0.004	0.000	0.000	0.000	0.000
116	D	134	LEU	0	0.006	-0.008	30.180	0.005	0.005	0.000	0.000	0.000	0.000
117	D	135	VAL	0	0.024	0.014	25.104	0.011	0.011	0.000	0.000	0.000	0.000
118	D	136	GLY	0	0.019	0.006	25.808	0.007	0.007	0.000	0.000	0.000	0.000
119	D	137	ILE	0	-0.076	-0.024	27.014	0.003	0.003	0.000	0.000	0.000	0.000
120	D	138	CYS	0	-0.024	-0.003	23.001	0.009	0.009	0.000	0.000	0.000	0.000
121	D	139	ALA	0	0.070	0.028	22.267	0.014	0.014	0.000	0.000	0.000	0.000
122	D	140	GLY	0	-0.016	0.002	22.916	0.001	0.001	0.000	0.000	0.000	0.000
123	D	141	LEU	0	-0.012	0.024	23.656	-0.001	-0.001	0.000	0.000	0.000	0.000
124	D	142	SER	0	-0.037	-0.030	18.901	0.008	0.008	0.000	0.000	0.000	0.000
125	D	143	SER	0	0.011	-0.019	19.546	0.008	0.008	0.000	0.000	0.000	0.000
126	D	144	ASN	0	-0.049	-0.012	21.104	-0.008	-0.008	0.000	0.000	0.000	0.000
127	D	145	VAL	0	0.045	0.001	18.893	0.000	0.000	0.000	0.000	0.000	0.000
128	D	146	VAL	0	0.036	0.027	14.334	0.023	0.023	0.000	0.000	0.000	0.000
129	D	147	PRO	0	0.028	0.015	15.715	0.022	0.022	0.000	0.000	0.000	0.000
130	D	148	MET	0	-0.046	-0.009	17.288	-0.010	-0.010	0.000	0.000	0.000	0.000
131	D	149	TYR	0	-0.061	-0.072	12.300	0.015	0.015	0.000	0.000	0.000	0.000
132	D	150	LEU	0	0.008	-0.009	10.195	0.024	0.024	0.000	0.000	0.000	0.000
133	D	151	GLY	0	0.006	0.019	14.204	-0.028	-0.028	0.000	0.000	0.000	0.000
134	D	152	GLU	-1	-0.818	-0.903	17.182	0.145	0.145	0.000	0.000	0.000	0.000
135	D	153	LEU	0	-0.055	-0.021	12.245	-0.011	-0.011	0.000	0.000	0.000	0.000
136	D	154	ALA	0	-0.030	0.014	13.406	-0.017	-0.017	0.000	0.000	0.000	0.000
137	D	155	PRO	0	0.007	0.003	13.283	-0.004	-0.004	0.000	0.000	0.000	0.000
138	D	156	LYS	1	0.966	0.979	16.241	-0.013	-0.013	0.000	0.000	0.000	0.000
139	D	157	ASN	0	-0.025	-0.021	18.767	0.004	0.004	0.000	0.000	0.000	0.000
140	D	158	TRP	0	0.007	0.015	8.737	0.003	0.003	0.000	0.000	0.000	0.000
141	D	159	ARG	1	1.003	0.990	15.192	-0.047	-0.047	0.000	0.000	0.000	0.000
142	D	160	GLY	0	0.026	0.000	15.530	0.009	0.009	0.000	0.000	0.000	0.000
143	D	161	ALA	0	0.020	0.027	13.002	-0.005	-0.005	0.000	0.000	0.000	0.000
144	D	162	LEU	0	-0.020	-0.017	13.617	-0.018	-0.018	0.000	0.000	0.000	0.000
145	D	163	GLY	0	0.003	0.002	14.755	0.019	0.019	0.000	0.000	0.000	0.000
146	D	164	VAL	0	0.047	0.023	17.003	0.015	0.015	0.000	0.000	0.000	0.000
147	D	165	VAL	0	0.005	0.018	10.871	0.000	0.000	0.000	0.000	0.000	0.000
148	D	166	PRO	0	0.001	-0.001	13.553	0.003	0.003	0.000	0.000	0.000	0.000
149	D	167	GLN	0	0.059	0.021	14.675	0.022	0.022	0.000	0.000	0.000	0.000
150	D	168	LEU	0	0.048	0.023	12.177	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	169	PHE	0	0.007	0.016	8.615	0.006	0.006	0.000	0.000	0.000	0.000
152	D	170	ILE	0	-0.047	-0.007	14.675	0.019	0.019	0.000	0.000	0.000	0.000
153	D	171	THR	0	-0.052	-0.057	17.265	-0.004	-0.004	0.000	0.000	0.000	0.000
154	D	172	ILE	0	0.022	0.010	12.918	-0.004	-0.004	0.000	0.000	0.000	0.000
155	D	173	GLY	0	0.019	0.007	16.958	0.006	0.006	0.000	0.000	0.000	0.000
156	D	174	ILE	0	-0.023	-0.004	18.634	0.003	0.003	0.000	0.000	0.000	0.000
157	D	175	LEU	0	-0.003	0.008	18.286	-0.001	-0.001	0.000	0.000	0.000	0.000
158	D	176	VAL	0	-0.003	-0.013	16.634	0.000	0.000	0.000	0.000	0.000	0.000
159	D	177	ALA	0	0.046	0.005	19.938	0.003	0.003	0.000	0.000	0.000	0.000
160	D	178	GLN	0	0.012	0.013	23.168	-0.007	-0.007	0.000	0.000	0.000	0.000
161	D	179	ILE	0	-0.034	-0.012	19.756	-0.003	-0.003	0.000	0.000	0.000	0.000
162	D	180	PHE	0	-0.033	-0.026	19.105	0.002	0.002	0.000	0.000	0.000	0.000
163	D	181	GLY	0	0.017	0.013	24.278	0.004	0.004	0.000	0.000	0.000	0.000
164	D	182	LEU	0	-0.011	-0.005	26.928	-0.004	-0.004	0.000	0.000	0.000	0.000
165	D	183	ARG	1	0.932	0.957	28.658	-0.005	-0.005	0.000	0.000	0.000	0.000
166	D	184	SER	0	-0.051	-0.016	30.081	0.003	0.003	0.000	0.000	0.000	0.000
167	D	185	LEU	0	-0.031	-0.016	24.463	0.002	0.002	0.000	0.000	0.000	0.000
168	D	186	LEU	0	-0.021	-0.009	25.326	0.005	0.005	0.000	0.000	0.000	0.000
169	D	187	ALA	0	-0.061	-0.011	29.037	0.004	0.004	0.000	0.000	0.000	0.000
170	D	188	ASN	0	0.070	0.030	31.485	-0.001	-0.001	0.000	0.000	0.000	0.000
171	D	189	GLU	-1	-0.893	-0.954	34.959	0.033	0.033	0.000	0.000	0.000	0.000
172	D	190	GLU	-1	-0.906	-0.955	34.914	0.040	0.040	0.000	0.000	0.000	0.000
173	D	191	GLY	0	-0.027	-0.012	31.985	0.005	0.005	0.000	0.000	0.000	0.000
174	D	192	TRP	0	0.016	-0.001	30.505	0.010	0.010	0.000	0.000	0.000	0.000
175	D	193	PRO	0	0.041	0.020	30.344	0.007	0.007	0.000	0.000	0.000	0.000
176	D	194	ILE	0	0.000	0.010	26.505	0.012	0.012	0.000	0.000	0.000	0.000
177	D	195	LEU	0	0.013	0.023	25.166	0.012	0.012	0.000	0.000	0.000	0.000
178	D	196	LEU	0	0.006	0.034	25.644	0.009	0.009	0.000	0.000	0.000	0.000
179	D	197	GLY	0	0.013	0.006	26.073	0.010	0.010	0.000	0.000	0.000	0.000
180	D	198	LEU	0	-0.022	-0.005	21.099	0.022	0.022	0.000	0.000	0.000	0.000
181	D	199	THR	0	-0.027	-0.028	20.997	0.028	0.028	0.000	0.000	0.000	0.000
182	D	200	GLY	0	0.025	0.005	20.739	0.019	0.019	0.000	0.000	0.000	0.000
183	D	201	ILE	0	-0.007	0.005	17.250	0.034	0.034	0.000	0.000	0.000	0.000
184	D	202	PRO	0	0.003	-0.009	15.313	0.055	0.055	0.000	0.000	0.000	0.000
185	D	203	ALA	0	0.019	0.013	15.395	0.070	0.070	0.000	0.000	0.000	0.000
186	D	204	VAL	0	0.009	-0.007	17.386	0.039	0.039	0.000	0.000	0.000	0.000
187	D	205	LEU	0	-0.031	0.002	10.857	0.047	0.047	0.000	0.000	0.000	0.000
188	D	206	GLN	0	0.006	0.000	12.538	0.086	0.086	0.000	0.000	0.000	0.000
189	D	207	LEU	0	-0.037	-0.033	13.628	0.062	0.062	0.000	0.000	0.000	0.000
190	D	208	LEU	0	-0.026	0.008	13.112	-0.018	-0.018	0.000	0.000	0.000	0.000
191	D	209	PHE	0	0.013	-0.021	8.498	0.135	0.135	0.000	0.000	0.000	0.000
192	D	210	LEU	0	-0.003	0.019	10.463	0.107	0.107	0.000	0.000	0.000	0.000
193	D	211	PRO	0	0.018	0.012	12.133	-0.045	-0.045	0.000	0.000	0.000	0.000
194	D	212	PHE	0	-0.001	0.014	8.097	-0.102	-0.102	0.000	0.000	0.000	0.000
195	D	213	PHE	0	-0.039	-0.024	5.858	-0.020	-0.020	0.000	0.000	0.000	0.000
196	D	214	PRO	0	-0.007	-0.012	10.586	-0.142	-0.142	0.000	0.000	0.000	0.000
197	D	215	GLU	-1	-0.907	-0.941	13.709	0.328	0.328	0.000	0.000	0.000	0.000
198	D	216	SER	0	-0.046	-0.047	16.613	-0.005	-0.005	0.000	0.000	0.000	0.000
199	D	217	PRO	0	0.063	0.018	17.551	-0.017	-0.017	0.000	0.000	0.000	0.000
200	D	218	ARG	1	0.893	0.947	20.612	-0.114	-0.114	0.000	0.000	0.000	0.000
201	D	219	TYR	0	-0.100	-0.091	22.449	-0.011	-0.011	0.000	0.000	0.000	0.000
202	D	220	LEU	0	0.015	-0.013	20.820	-0.013	-0.013	0.000	0.000	0.000	0.000
203	D	221	LEU	0	0.043	0.045	24.621	-0.008	-0.008	0.000	0.000	0.000	0.000
204	D	222	ILE	0	-0.063	-0.012	26.732	-0.011	-0.011	0.000	0.000	0.000	0.000
205	D	223	GLN	0	-0.104	-0.064	27.572	-0.014	-0.014	0.000	0.000	0.000	0.000
206	D	224	LYS	1	0.923	0.959	26.112	-0.156	-0.156	0.000	0.000	0.000	0.000
207	D	225	LYS	1	0.882	0.978	28.767	-0.092	-0.092	0.000	0.000	0.000	0.000
208	D	226	ASP	-1	-0.872	-0.939	26.777	0.119	0.119	0.000	0.000	0.000	0.000
209	D	227	GLU	-1	-0.919	-0.968	26.224	0.079	0.079	0.000	0.000	0.000	0.000
210	D	228	ALA	0	-0.020	-0.018	25.428	0.003	0.003	0.000	0.000	0.000	0.000
211	D	229	ALA	0	0.005	-0.003	22.804	0.009	0.009	0.000	0.000	0.000	0.000
212	D	230	ALA	0	0.010	0.017	21.172	0.022	0.022	0.000	0.000	0.000	0.000
213	D	231	LYS	1	0.974	0.978	20.695	-0.064	-0.064	0.000	0.000	0.000	0.000
214	D	232	SER	0	-0.047	-0.013	19.730	0.005	0.005	0.000	0.000	0.000	0.000
215	D	233	ALA	0	-0.003	-0.011	16.280	0.015	0.015	0.000	0.000	0.000	0.000
216	D	234	LEU	0	0.005	0.011	15.606	0.021	0.021	0.000	0.000	0.000	0.000
217	D	235	ARG	1	0.944	0.966	16.506	-0.072	-0.072	0.000	0.000	0.000	0.000
218	D	236	ARG	1	0.905	0.962	10.902	-0.527	-0.527	0.000	0.000	0.000	0.000
219	D	237	LEU	0	0.020	0.032	10.258	-0.043	-0.043	0.000	0.000	0.000	0.000
220	D	245	ALA	0	-0.021	-0.047	25.859	0.003	0.003	0.000	0.000	0.000	0.000
221	D	246	GLU	-1	-0.899	-0.934	22.139	-0.004	-0.004	0.000	0.000	0.000	0.000
222	D	247	ILE	0	-0.007	-0.028	19.587	-0.001	-0.001	0.000	0.000	0.000	0.000
223	D	248	GLU	-1	-0.899	-0.960	23.000	0.091	0.091	0.000	0.000	0.000	0.000
224	D	249	GLU	-1	-0.883	-0.948	25.323	0.032	0.032	0.000	0.000	0.000	0.000
225	D	250	ILE	0	-0.022	0.001	23.440	-0.004	-0.004	0.000	0.000	0.000	0.000
226	D	251	LEU	0	-0.001	0.002	22.716	0.002	0.002	0.000	0.000	0.000	0.000
227	D	252	GLU	-1	-0.939	-0.958	26.636	0.041	0.041	0.000	0.000	0.000	0.000
228	D	253	GLU	-1	-0.928	-0.978	26.867	0.031	0.031	0.000	0.000	0.000	0.000
229	D	254	ASP	-1	-0.840	-0.914	26.817	0.083	0.083	0.000	0.000	0.000	0.000
230	D	255	ARG	1	0.851	0.920	29.982	-0.061	-0.061	0.000	0.000	0.000	0.000
231	D	256	ALA	0	0.039	0.020	33.033	-0.002	-0.002	0.000	0.000	0.000	0.000
232	D	257	GLU	-1	-0.929	-0.960	29.673	0.061	0.061	0.000	0.000	0.000	0.000
233	D	258	LYS	1	0.897	0.942	32.208	-0.072	-0.072	0.000	0.000	0.000	0.000
234	D	259	ALA	0	-0.031	-0.010	35.456	-0.001	-0.001	0.000	0.000	0.000	0.000
235	D	260	VAL	0	-0.055	-0.011	35.779	-0.002	-0.002	0.000	0.000	0.000	0.000
236	D	261	GLY	0	0.008	0.026	36.933	-0.002	-0.002	0.000	0.000	0.000	0.000
237	D	262	PHE	0	-0.008	-0.019	31.331	0.000	0.000	0.000	0.000	0.000	0.000
238	D	263	ILE	0	-0.083	-0.038	36.597	-0.001	-0.001	0.000	0.000	0.000	0.000
239	D	264	SER	0	0.029	0.010	37.409	0.002	0.002	0.000	0.000	0.000	0.000
240	D	265	VAL	0	0.106	0.027	36.774	-0.002	-0.002	0.000	0.000	0.000	0.000
241	D	266	LEU	0	0.024	0.014	39.298	-0.003	-0.003	0.000	0.000	0.000	0.000
242	D	267	LYS	1	0.897	0.945	42.126	-0.025	-0.025	0.000	0.000	0.000	0.000
243	D	268	LEU	0	0.082	0.032	36.244	-0.003	-0.003	0.000	0.000	0.000	0.000
244	D	269	PHE	0	0.035	0.034	40.403	-0.003	-0.003	0.000	0.000	0.000	0.000
245	D	270	LYS	1	0.888	0.939	43.577	-0.028	-0.028	0.000	0.000	0.000	0.000
246	D	271	MET	0	-0.053	-0.009	41.241	-0.001	-0.001	0.000	0.000	0.000	0.000
247	D	272	ARG	1	1.001	0.983	44.442	-0.010	-0.010	0.000	0.000	0.000	0.000
248	D	273	SER	0	-0.019	0.003	42.407	-0.001	-0.001	0.000	0.000	0.000	0.000
249	D	274	LEU	0	0.072	0.032	38.148	-0.001	-0.001	0.000	0.000	0.000	0.000
250	D	275	ARG	1	0.957	0.997	40.341	-0.013	-0.013	0.000	0.000	0.000	0.000
251	D	276	TRP	0	0.061	0.034	41.759	0.001	0.001	0.000	0.000	0.000	0.000
252	D	277	GLN	0	0.046	0.040	36.762	-0.001	-0.001	0.000	0.000	0.000	0.000
253	D	278	VAL	0	0.000	-0.018	37.209	0.001	0.001	0.000	0.000	0.000	0.000
254	D	279	ILE	0	-0.019	-0.017	38.221	0.001	0.001	0.000	0.000	0.000	0.000
255	D	280	SER	0	0.033	0.015	36.714	-0.001	-0.001	0.000	0.000	0.000	0.000
256	D	281	ILE	0	0.015	0.013	32.965	-0.001	-0.001	0.000	0.000	0.000	0.000
257	D	282	ILE	0	-0.024	0.001	34.384	0.002	0.002	0.000	0.000	0.000	0.000
258	D	283	VAL	0	0.012	0.012	36.908	0.001	0.001	0.000	0.000	0.000	0.000
259	D	284	LEU	0	-0.010	-0.003	32.074	-0.001	-0.001	0.000	0.000	0.000	0.000
260	D	285	MET	0	-0.041	-0.010	28.060	-0.001	-0.001	0.000	0.000	0.000	0.000
261	D	286	ALA	0	0.018	0.009	32.896	0.002	0.002	0.000	0.000	0.000	0.000
262	D	287	GLY	0	0.022	0.014	35.821	0.000	0.000	0.000	0.000	0.000	0.000
263	D	288	GLN	0	0.014	-0.009	27.138	0.003	0.003	0.000	0.000	0.000	0.000
264	D	289	GLN	0	-0.027	-0.029	28.682	0.000	0.000	0.000	0.000	0.000	0.000
265	D	290	LEU	0	-0.020	-0.013	32.952	0.000	0.000	0.000	0.000	0.000	0.000
266	D	291	SER	0	-0.050	-0.034	33.692	-0.003	-0.003	0.000	0.000	0.000	0.000
267	D	292	GLY	0	0.024	0.039	35.088	-0.003	-0.003	0.000	0.000	0.000	0.000
268	D	293	VAL	0	0.010	0.012	28.461	-0.001	-0.001	0.000	0.000	0.000	0.000
269	D	294	ASN	0	0.022	-0.014	27.830	-0.001	-0.001	0.000	0.000	0.000	0.000
270	D	295	ALA	0	-0.012	0.002	30.668	0.003	0.003	0.000	0.000	0.000	0.000
271	D	296	ILE	0	0.037	0.021	30.739	0.000	0.000	0.000	0.000	0.000	0.000
272	D	297	TYR	0	0.002	-0.013	25.967	-0.001	-0.001	0.000	0.000	0.000	0.000
273	D	298	TYR	0	-0.032	-0.016	28.998	0.007	0.007	0.000	0.000	0.000	0.000
274	D	299	TYR	0	-0.027	-0.063	31.657	0.002	0.002	0.000	0.000	0.000	0.000
275	D	300	ALA	0	0.021	0.014	30.995	-0.003	-0.003	0.000	0.000	0.000	0.000
276	D	301	ASP	-1	-0.784	-0.915	32.237	0.013	0.013	0.000	0.000	0.000	0.000
277	D	302	GLN	0	0.001	0.000	34.536	-0.002	-0.002	0.000	0.000	0.000	0.000
278	D	303	ILE	0	-0.081	-0.003	34.797	-0.002	-0.002	0.000	0.000	0.000	0.000
279	D	304	TYR	0	-0.017	-0.036	31.326	-0.003	-0.003	0.000	0.000	0.000	0.000
280	D	305	LEU	0	0.042	0.020	37.482	-0.002	-0.002	0.000	0.000	0.000	0.000
281	D	306	SER	0	-0.099	-0.067	40.141	0.000	0.000	0.000	0.000	0.000	0.000
282	D	307	ALA	0	-0.014	-0.004	41.121	-0.001	-0.001	0.000	0.000	0.000	0.000
283	D	308	GLY	0	-0.029	-0.014	41.360	0.000	0.000	0.000	0.000	0.000	0.000
284	D	309	VAL	0	-0.056	-0.007	36.470	-0.001	-0.001	0.000	0.000	0.000	0.000
285	D	310	ASN	0	0.047	0.023	39.841	0.003	0.003	0.000	0.000	0.000	0.000
286	D	311	GLU	-1	-0.865	-0.957	38.800	0.010	0.010	0.000	0.000	0.000	0.000
287	D	312	ASP	-1	-0.980	-0.983	36.467	0.001	0.001	0.000	0.000	0.000	0.000
288	D	313	ASP	-1	-0.873	-0.944	35.380	-0.011	-0.011	0.000	0.000	0.000	0.000
289	D	314	VAL	0	-0.033	-0.019	34.096	-0.003	-0.003	0.000	0.000	0.000	0.000
290	D	315	GLN	0	0.061	0.022	31.394	-0.003	-0.003	0.000	0.000	0.000	0.000
291	D	316	TYR	0	-0.011	0.003	29.857	-0.002	-0.002	0.000	0.000	0.000	0.000
292	D	317	VAL	0	-0.016	0.000	29.322	-0.005	-0.005	0.000	0.000	0.000	0.000
293	D	318	THR	0	-0.045	-0.010	29.413	-0.005	-0.005	0.000	0.000	0.000	0.000
294	D	319	ALA	0	0.034	0.023	25.380	-0.001	-0.001	0.000	0.000	0.000	0.000
295	D	320	GLY	0	0.013	0.009	24.721	-0.007	-0.007	0.000	0.000	0.000	0.000
296	D	321	THR	0	-0.031	-0.023	25.936	-0.007	-0.007	0.000	0.000	0.000	0.000
297	D	322	GLY	0	0.032	0.015	23.822	-0.002	-0.002	0.000	0.000	0.000	0.000
298	D	323	ALA	0	-0.008	0.001	21.268	-0.007	-0.007	0.000	0.000	0.000	0.000
299	D	324	VAL	0	-0.007	-0.005	21.605	-0.014	-0.014	0.000	0.000	0.000	0.000
300	D	325	ASN	0	0.027	0.007	22.150	-0.004	-0.004	0.000	0.000	0.000	0.000
301	D	326	VAL	0	0.018	0.031	16.730	-0.005	-0.005	0.000	0.000	0.000	0.000
302	D	327	LEU	0	0.002	0.000	18.816	-0.018	-0.018	0.000	0.000	0.000	0.000
303	D	328	ILE	0	-0.006	0.013	20.317	-0.011	-0.011	0.000	0.000	0.000	0.000
304	D	329	THR	0	-0.030	-0.020	17.850	0.002	0.002	0.000	0.000	0.000	0.000
305	D	330	VAL	0	-0.058	-0.032	14.069	-0.008	-0.008	0.000	0.000	0.000	0.000
306	D	331	CYS	0	-0.042	-0.013	16.567	-0.023	-0.023	0.000	0.000	0.000	0.000
307	D	332	ALA	0	0.000	-0.037	19.375	-0.005	-0.005	0.000	0.000	0.000	0.000
308	D	333	ILE	0	-0.015	-0.010	13.771	0.013	0.013	0.000	0.000	0.000	0.000
309	D	334	PHE	0	0.052	0.025	13.599	0.002	0.002	0.000	0.000	0.000	0.000
310	D	335	VAL	0	-0.024	-0.008	19.001	0.010	0.010	0.000	0.000	0.000	0.000
311	D	336	VAL	0	-0.003	-0.008	20.701	0.010	0.010	0.000	0.000	0.000	0.000
312	D	337	GLU	-1	-1.037	-1.014	18.504	-0.098	-0.098	0.000	0.000	0.000	0.000
313	D	338	LEU	0	-0.026	-0.005	20.951	0.004	0.004	0.000	0.000	0.000	0.000
314	D	339	MET	0	-0.029	-0.009	24.410	0.005	0.005	0.000	0.000	0.000	0.000
315	D	340	GLY	0	0.009	0.017	26.853	0.006	0.006	0.000	0.000	0.000	0.000
316	D	341	ARG	1	0.903	0.947	23.411	0.035	0.035	0.000	0.000	0.000	0.000
317	D	342	ARG	1	0.888	0.944	29.350	0.020	0.020	0.000	0.000	0.000	0.000
318	D	343	PHE	0	0.024	0.006	30.332	0.003	0.003	0.000	0.000	0.000	0.000
319	D	344	LEU	0	0.071	0.040	25.439	0.002	0.002	0.000	0.000	0.000	0.000
320	D	345	LEU	0	-0.002	0.008	30.002	0.002	0.002	0.000	0.000	0.000	0.000
321	D	346	LEU	0	-0.018	-0.017	31.588	0.002	0.002	0.000	0.000	0.000	0.000
322	D	347	LEU	0	-0.012	0.003	30.511	0.002	0.002	0.000	0.000	0.000	0.000
323	D	348	GLY	0	0.038	0.015	31.274	0.000	0.000	0.000	0.000	0.000	0.000
324	D	349	PHE	0	0.039	0.006	32.019	0.002	0.002	0.000	0.000	0.000	0.000
325	D	350	SER	0	-0.017	-0.007	34.977	0.002	0.002	0.000	0.000	0.000	0.000
326	D	351	VAL	0	-0.022	-0.005	32.743	0.001	0.001	0.000	0.000	0.000	0.000
327	D	352	CYS	0	-0.031	-0.020	32.819	0.001	0.001	0.000	0.000	0.000	0.000
328	D	353	PHE	0	0.032	0.018	35.364	0.003	0.003	0.000	0.000	0.000	0.000
329	D	354	THR	0	-0.016	-0.018	37.972	0.001	0.001	0.000	0.000	0.000	0.000
330	D	355	ALA	0	-0.008	0.002	36.199	0.000	0.000	0.000	0.000	0.000	0.000
331	D	356	CYS	0	-0.024	-0.010	37.861	0.002	0.002	0.000	0.000	0.000	0.000
332	D	357	CYS	0	-0.064	-0.030	40.077	0.002	0.002	0.000	0.000	0.000	0.000
333	D	358	VAL	0	0.013	0.010	40.314	0.001	0.001	0.000	0.000	0.000	0.000
334	D	359	LEU	0	0.025	0.023	37.831	0.000	0.000	0.000	0.000	0.000	0.000
335	D	360	THR	0	-0.039	-0.007	41.596	0.002	0.002	0.000	0.000	0.000	0.000
336	D	361	GLY	0	0.007	0.018	44.561	0.001	0.001	0.000	0.000	0.000	0.000
337	D	362	ALA	0	-0.027	-0.058	42.860	0.001	0.001	0.000	0.000	0.000	0.000
338	D	363	LEU	0	-0.018	-0.008	41.081	0.001	0.001	0.000	0.000	0.000	0.000
339	D	364	ALA	0	-0.059	-0.014	45.093	0.001	0.001	0.000	0.000	0.000	0.000
340	D	365	LEU	0	-0.008	0.000	48.642	0.001	0.001	0.000	0.000	0.000	0.000
341	D	366	GLN	0	0.017	-0.029	45.608	0.000	0.000	0.000	0.000	0.000	0.000
342	D	367	ASP	-1	-0.917	-0.961	48.998	-0.006	-0.006	0.000	0.000	0.000	0.000
343	D	368	VAL	0	-0.003	0.004	49.023	-0.001	-0.001	0.000	0.000	0.000	0.000
344	D	369	ILE	0	-0.021	0.020	45.771	-0.002	-0.002	0.000	0.000	0.000	0.000
345	D	370	SER	0	0.014	-0.014	44.937	0.001	0.001	0.000	0.000	0.000	0.000
346	D	371	TRP	0	-0.044	-0.033	44.077	-0.002	-0.002	0.000	0.000	0.000	0.000
347	D	372	MET	0	0.008	0.009	44.213	-0.001	-0.001	0.000	0.000	0.000	0.000
348	D	373	PRO	0	0.061	0.047	41.332	-0.001	-0.001	0.000	0.000	0.000	0.000
349	D	374	TYR	0	0.025	-0.004	38.700	0.000	0.000	0.000	0.000	0.000	0.000
350	D	375	VAL	0	0.009	0.010	38.290	-0.002	-0.002	0.000	0.000	0.000	0.000
351	D	376	SER	0	0.045	0.016	38.607	0.000	0.000	0.000	0.000	0.000	0.000
352	D	377	ILE	0	0.047	0.022	33.886	0.000	0.000	0.000	0.000	0.000	0.000
353	D	378	ALA	0	0.007	0.015	34.146	-0.002	-0.002	0.000	0.000	0.000	0.000
354	D	379	CYS	0	-0.092	-0.038	34.537	-0.002	-0.002	0.000	0.000	0.000	0.000
355	D	380	VAL	0	0.046	0.029	31.902	0.000	0.000	0.000	0.000	0.000	0.000
356	D	381	ILE	0	0.013	0.009	29.153	-0.001	-0.001	0.000	0.000	0.000	0.000
357	D	382	SER	0	-0.048	-0.036	30.236	-0.002	-0.002	0.000	0.000	0.000	0.000
358	D	383	TYR	0	0.018	-0.004	31.671	-0.001	-0.001	0.000	0.000	0.000	0.000
359	D	384	VAL	0	-0.009	-0.005	26.568	0.000	0.000	0.000	0.000	0.000	0.000
360	D	385	ILE	0	-0.026	-0.017	26.974	-0.002	-0.002	0.000	0.000	0.000	0.000
361	D	386	GLY	0	0.014	0.007	27.545	-0.003	-0.003	0.000	0.000	0.000	0.000
362	D	387	HIS	0	0.056	-0.004	28.889	-0.001	-0.001	0.000	0.000	0.000	0.000
363	D	388	ALA	0	-0.033	-0.003	23.739	0.004	0.004	0.000	0.000	0.000	0.000
364	D	389	LEU	0	-0.024	-0.005	23.904	-0.007	-0.007	0.000	0.000	0.000	0.000
365	D	390	GLY	0	0.033	0.000	25.614	0.000	0.000	0.000	0.000	0.000	0.000
366	D	391	PRO	0	-0.047	-0.016	28.254	0.004	0.004	0.000	0.000	0.000	0.000
367	D	392	SER	0	-0.031	-0.024	24.917	0.008	0.008	0.000	0.000	0.000	0.000
368	D	393	PRO	0	0.002	0.001	22.086	0.009	0.009	0.000	0.000	0.000	0.000
369	D	394	ILE	0	-0.001	0.020	24.021	0.006	0.006	0.000	0.000	0.000	0.000
370	D	395	PRO	0	0.012	0.007	26.511	0.003	0.003	0.000	0.000	0.000	0.000
371	D	396	ALA	0	0.010	-0.003	24.234	0.004	0.004	0.000	0.000	0.000	0.000
372	D	397	LEU	0	-0.001	0.007	21.501	0.005	0.005	0.000	0.000	0.000	0.000
373	D	398	LEU	0	0.072	0.040	25.326	0.002	0.002	0.000	0.000	0.000	0.000
374	D	399	VAL	0	-0.039	-0.010	28.414	0.001	0.001	0.000	0.000	0.000	0.000
375	D	400	THR	0	-0.075	-0.047	24.129	0.002	0.002	0.000	0.000	0.000	0.000
376	D	401	GLU	-1	-0.860	-0.928	26.606	-0.012	-0.012	0.000	0.000	0.000	0.000
377	D	402	ILE	0	-0.046	-0.021	29.086	0.001	0.001	0.000	0.000	0.000	0.000
378	D	403	PHE	0	-0.040	-0.017	31.710	0.001	0.001	0.000	0.000	0.000	0.000
379	D	404	LEU	0	0.028	0.007	31.846	0.001	0.001	0.000	0.000	0.000	0.000
380	D	405	GLN	0	0.100	0.005	28.099	0.006	0.006	0.000	0.000	0.000	0.000
381	D	406	SER	0	0.039	0.023	32.186	0.003	0.003	0.000	0.000	0.000	0.000
382	D	407	SER	0	0.005	-0.013	35.083	0.003	0.003	0.000	0.000	0.000	0.000
383	D	408	ARG	1	0.899	0.999	27.308	-0.032	-0.032	0.000	0.000	0.000	0.000
384	D	409	PRO	0	0.018	0.020	30.236	0.003	0.003	0.000	0.000	0.000	0.000
385	D	410	ALA	0	0.005	-0.007	31.280	0.002	0.002	0.000	0.000	0.000	0.000
386	D	411	ALA	0	-0.005	-0.009	32.335	-0.001	-0.001	0.000	0.000	0.000	0.000
387	D	412	TYR	0	0.048	0.014	25.426	-0.003	-0.003	0.000	0.000	0.000	0.000
388	D	413	MET	0	0.004	0.026	30.238	0.001	0.001	0.000	0.000	0.000	0.000
389	D	414	VAL	0	-0.007	0.003	32.333	0.000	0.000	0.000	0.000	0.000	0.000
390	D	415	ALA	0	0.033	0.011	30.526	-0.001	-0.001	0.000	0.000	0.000	0.000
391	D	416	GLY	0	0.035	0.015	29.689	-0.001	-0.001	0.000	0.000	0.000	0.000
392	D	417	THR	0	-0.024	-0.029	30.493	0.002	0.002	0.000	0.000	0.000	0.000
393	D	418	VAL	0	0.003	0.001	33.816	-0.001	-0.001	0.000	0.000	0.000	0.000
394	D	419	HIS	0	0.009	0.054	27.315	-0.006	-0.006	0.000	0.000	0.000	0.000
395	D	420	TRP	0	0.023	0.012	25.617	-0.003	-0.003	0.000	0.000	0.000	0.000
396	D	421	LEU	0	0.034	0.015	31.734	-0.001	-0.001	0.000	0.000	0.000	0.000
397	D	422	SER	0	-0.029	-0.057	34.278	-0.003	-0.003	0.000	0.000	0.000	0.000
398	D	423	ASN	0	-0.013	-0.014	28.715	-0.003	-0.003	0.000	0.000	0.000	0.000
399	D	424	PHE	0	-0.049	-0.024	32.961	-0.001	-0.001	0.000	0.000	0.000	0.000
400	D	425	THR	0	0.009	-0.002	35.172	-0.002	-0.002	0.000	0.000	0.000	0.000
401	D	426	VAL	0	0.010	0.016	35.150	-0.002	-0.002	0.000	0.000	0.000	0.000
402	D	427	GLY	0	0.041	0.017	34.948	-0.002	-0.002	0.000	0.000	0.000	0.000
403	D	428	LEU	0	-0.039	0.023	35.717	0.000	0.000	0.000	0.000	0.000	0.000
404	D	429	VAL	0	-0.005	-0.025	39.101	-0.001	-0.001	0.000	0.000	0.000	0.000
405	D	430	PHE	0	0.016	0.014	38.296	-0.002	-0.002	0.000	0.000	0.000	0.000
406	D	431	PRO	0	0.041	0.024	39.015	-0.002	-0.002	0.000	0.000	0.000	0.000
407	D	432	PHE	0	0.017	-0.001	41.720	-0.001	-0.001	0.000	0.000	0.000	0.000
408	D	433	ILE	0	-0.040	0.003	41.675	-0.002	-0.002	0.000	0.000	0.000	0.000
409	D	434	GLN	0	0.059	0.028	39.787	0.001	0.001	0.000	0.000	0.000	0.000
410	D	435	VAL	0	-0.040	-0.002	44.254	-0.001	-0.001	0.000	0.000	0.000	0.000
411	D	436	GLY	0	-0.042	-0.019	46.946	-0.001	-0.001	0.000	0.000	0.000	0.000
412	D	437	LEU	0	-0.052	-0.050	46.303	-0.001	-0.001	0.000	0.000	0.000	0.000
413	D	438	GLY	0	0.080	0.060	47.098	-0.002	-0.002	0.000	0.000	0.000	0.000
414	D	439	ALA	0	0.044	0.057	45.421	0.000	0.000	0.000	0.000	0.000	0.000
415	D	440	TYR	0	-0.026	-0.016	45.696	-0.001	-0.001	0.000	0.000	0.000	0.000
416	D	441	SER	0	-0.043	-0.071	42.257	0.001	0.001	0.000	0.000	0.000	0.000
417	D	442	PHE	0	0.042	0.010	37.007	0.001	0.001	0.000	0.000	0.000	0.000
418	D	443	VAL	0	0.013	0.012	41.846	-0.001	-0.001	0.000	0.000	0.000	0.000
419	D	444	ILE	0	-0.012	-0.017	42.934	-0.001	-0.001	0.000	0.000	0.000	0.000
420	D	445	PHE	0	0.028	0.022	37.959	0.001	0.001	0.000	0.000	0.000	0.000
421	D	446	ALA	0	0.050	0.035	39.945	-0.001	-0.001	0.000	0.000	0.000	0.000
422	D	447	VAL	0	0.012	0.003	41.819	-0.001	-0.001	0.000	0.000	0.000	0.000
423	D	448	ILE	0	0.006	0.013	38.196	0.000	0.000	0.000	0.000	0.000	0.000
424	D	449	CYS	0	-0.009	0.001	37.400	-0.001	-0.001	0.000	0.000	0.000	0.000
425	D	450	LEU	0	0.007	0.066	39.105	-0.002	-0.002	0.000	0.000	0.000	0.000
426	D	451	LEU	0	-0.003	-0.016	42.240	-0.001	-0.001	0.000	0.000	0.000	0.000
427	D	452	THR	0	-0.045	-0.018	36.175	0.001	0.001	0.000	0.000	0.000	0.000
428	D	453	THR	0	-0.018	-0.081	38.100	-0.001	-0.001	0.000	0.000	0.000	0.000
429	D	454	VAL	0	0.001	0.008	39.330	-0.002	-0.002	0.000	0.000	0.000	0.000
430	D	455	TYR	0	0.000	-0.020	38.790	0.000	0.000	0.000	0.000	0.000	0.000
431	D	456	ILE	0	-0.046	-0.027	35.040	0.000	0.000	0.000	0.000	0.000	0.000
432	D	457	PHE	0	-0.021	0.009	37.991	-0.003	-0.003	0.000	0.000	0.000	0.000
433	D	458	LEU	0	-0.008	-0.020	40.450	-0.001	-0.001	0.000	0.000	0.000	0.000
434	D	459	ILE	0	-0.052	-0.006	40.433	0.000	0.000	0.000	0.000	0.000	0.000
435	D	460	ILE	0	-0.029	-0.006	34.977	0.000	0.000	0.000	0.000	0.000	0.000
436	D	461	PRO	0	0.017	0.010	37.324	-0.003	-0.003	0.000	0.000	0.000	0.000
437	D	462	GLU	-1	-0.920	-0.968	30.440	-0.026	-0.026	0.000	0.000	0.000	0.000

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