FMO DATABASE

FMODB ID: YZ9Q2

Calculation Name: 4ZXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZXZ

Chain ID: A

ChEMBL ID:

UniProt ID:

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	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7854831.102359
FMO2-HF: Nuclear repulsion	7685974.149259
FMO2-HF: Total energy	-168856.9531
FMO2-MP2: Total energy	-169343.323391

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASN)

Summations of interaction energy for fragment #1(A:10:ASN)

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.
-12.864	-8.405	0.556	-1.973	-3.039	-0.002

Interaction energy analysis for fragmet #1(A:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.041

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	12	LEU	0	-0.007	0.014	3.834	-1.242	0.066	-0.015	-0.566	-0.727	0.001
4	A	13	ASP	-1	-0.883	-0.938	6.708	0.444	0.444	0.000	0.000	0.000	0.000
5	A	14	PHE	0	0.013	0.002	7.938	0.160	0.160	0.000	0.000	0.000	0.000
6	A	15	THR	0	0.025	0.017	11.693	0.025	0.025	0.000	0.000	0.000	0.000
7	A	16	VAL	0	-0.034	-0.016	14.840	0.010	0.010	0.000	0.000	0.000	0.000
8	A	17	LEU	0	0.007	0.011	17.416	0.027	0.027	0.000	0.000	0.000	0.000
9	A	18	GLY	0	-0.002	0.002	21.189	-0.024	-0.024	0.000	0.000	0.000	0.000
10	A	19	LEU	0	0.006	-0.009	23.066	0.028	0.028	0.000	0.000	0.000	0.000
11	A	20	ASN	0	-0.034	-0.051	26.579	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	21	SER	0	0.023	0.021	29.377	0.018	0.018	0.000	0.000	0.000	0.000
13	A	22	GLY	0	0.080	0.052	33.037	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	23	THR	0	0.024	-0.013	35.171	0.004	0.004	0.000	0.000	0.000	0.000
15	A	24	SER	0	-0.046	-0.032	38.309	0.002	0.002	0.000	0.000	0.000	0.000
16	A	25	MET	0	-0.065	-0.010	37.558	0.006	0.006	0.000	0.000	0.000	0.000
17	A	26	ASP	-1	-0.879	-0.951	38.754	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	27	GLY	0	-0.006	-0.006	36.734	0.007	0.007	0.000	0.000	0.000	0.000
19	A	28	ILE	0	-0.049	-0.006	30.955	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	29	ASP	-1	-0.831	-0.905	30.045	-0.112	-0.112	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.031	-0.033	27.042	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	31	ALA	0	0.012	-0.004	24.443	0.013	0.013	0.000	0.000	0.000	0.000
23	A	32	LEU	0	-0.015	0.006	20.151	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	33	CYS	0	-0.041	-0.024	18.892	0.021	0.021	0.000	0.000	0.000	0.000
25	A	34	HIS	0	-0.042	-0.032	11.673	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	35	PHE	0	0.016	-0.002	12.993	0.005	0.005	0.000	0.000	0.000	0.000
27	A	36	TYR	0	0.014	0.001	6.804	-0.118	-0.118	0.000	0.000	0.000	0.000
28	A	37	GLN	0	0.068	0.026	8.840	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	38	LYS	1	0.951	0.982	6.434	-0.836	-0.836	0.000	0.000	0.000	0.000
30	A	39	THR	0	0.003	-0.018	5.296	0.062	0.062	0.000	0.000	0.000	0.000
31	A	40	PRO	0	0.056	0.012	6.696	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	41	ASP	-1	-0.908	-0.948	9.664	-0.556	-0.556	0.000	0.000	0.000	0.000
33	A	42	ALA	0	-0.105	-0.026	10.394	0.109	0.109	0.000	0.000	0.000	0.000
34	A	43	PRO	0	0.042	0.013	12.291	-0.087	-0.087	0.000	0.000	0.000	0.000
35	A	44	MET	0	-0.045	0.010	12.202	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	45	GLU	-1	-0.922	-0.957	12.539	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	46	PHE	0	0.050	0.011	14.805	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.764	-0.856	17.555	0.033	0.033	0.000	0.000	0.000	0.000
39	A	48	LEU	0	0.008	0.019	19.441	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.046	-0.027	18.098	0.029	0.029	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.833	-0.926	22.447	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	51	TYR	0	-0.018	-0.014	25.167	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	52	GLY	0	-0.009	-0.011	27.877	0.016	0.016	0.000	0.000	0.000	0.000
44	A	53	GLU	-1	-0.881	-0.910	30.896	-0.082	-0.082	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.008	0.010	32.713	0.010	0.010	0.000	0.000	0.000	0.000
46	A	55	PRO	0	0.043	0.008	35.102	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	56	TRP	0	0.008	0.002	34.723	0.003	0.003	0.000	0.000	0.000	0.000
48	A	57	ALA	0	0.004	0.006	39.120	0.006	0.006	0.000	0.000	0.000	0.000
49	A	58	GLN	0	0.058	0.002	41.311	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	59	PRO	0	-0.029	-0.011	43.911	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	60	ILE	0	0.043	0.016	39.097	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.903	0.963	41.596	0.065	0.065	0.000	0.000	0.000	0.000
53	A	62	GLN	0	0.005	0.003	42.467	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.692	0.809	43.342	0.069	0.069	0.000	0.000	0.000	0.000
55	A	64	VAL	0	0.010	-0.006	39.315	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	65	MET	0	-0.015	-0.015	41.709	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	66	ARG	1	0.805	0.869	44.724	0.066	0.066	0.000	0.000	0.000	0.000
58	A	67	MET	0	-0.050	-0.021	41.079	0.000	0.000	0.000	0.000	0.000	0.000
59	A	68	ILE	0	0.000	-0.002	40.365	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	69	GLN	0	-0.072	-0.023	44.676	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.804	-0.874	48.144	-0.066	-0.066	0.000	0.000	0.000	0.000
62	A	71	ASP	-1	-0.818	-0.885	45.752	-0.099	-0.099	0.000	0.000	0.000	0.000
63	A	72	THR	0	-0.039	-0.016	47.447	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	73	THR	0	0.002	-0.008	44.351	0.004	0.004	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.001	0.010	47.230	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	75	LEU	0	0.059	0.012	43.371	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	76	SER	0	0.006	-0.002	43.102	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.804	-0.858	43.488	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	78	LEU	0	0.021	0.013	40.474	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	79	SER	0	-0.017	-0.011	38.988	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	80	GLU	-1	-0.847	-0.917	38.570	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	81	VAL	0	-0.017	-0.016	38.637	0.000	0.000	0.000	0.000	0.000	0.000
73	A	82	ASN	0	0.028	-0.001	32.982	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	83	VAL	0	0.010	0.005	34.472	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	84	ILE	0	0.025	0.013	35.001	0.001	0.001	0.000	0.000	0.000	0.000
76	A	85	LEU	0	-0.007	0.009	34.281	0.003	0.003	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.013	0.008	31.410	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.782	-0.870	31.475	-0.075	-0.075	0.000	0.000	0.000	0.000
79	A	88	THR	0	-0.040	-0.022	33.429	0.007	0.007	0.000	0.000	0.000	0.000
80	A	89	PHE	0	0.001	-0.007	29.327	0.002	0.002	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.010	-0.005	28.869	0.000	0.000	0.000	0.000	0.000	0.000
82	A	91	ASP	-1	-0.900	-0.951	29.932	-0.044	-0.044	0.000	0.000	0.000	0.000
83	A	92	ALA	0	-0.037	-0.014	31.083	0.009	0.009	0.000	0.000	0.000	0.000
84	A	93	VAL	0	-0.011	-0.005	25.387	0.004	0.004	0.000	0.000	0.000	0.000
85	A	94	HIS	0	-0.007	-0.012	28.233	0.016	0.016	0.000	0.000	0.000	0.000
86	A	95	GLN	0	-0.075	-0.043	30.022	0.009	0.009	0.000	0.000	0.000	0.000
87	A	96	PHE	0	0.018	0.007	25.524	0.008	0.008	0.000	0.000	0.000	0.000
88	A	97	ALA	0	0.005	0.000	26.501	0.006	0.006	0.000	0.000	0.000	0.000
89	A	98	ALA	0	0.002	0.009	27.911	0.015	0.015	0.000	0.000	0.000	0.000
90	A	99	GLU	-1	-0.912	-0.951	31.086	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	100	ARG	1	0.782	0.909	27.851	0.038	0.038	0.000	0.000	0.000	0.000
92	A	101	ASN	0	-0.102	-0.049	27.880	0.015	0.015	0.000	0.000	0.000	0.000
93	A	102	VAL	0	-0.017	-0.004	22.543	0.013	0.013	0.000	0.000	0.000	0.000
94	A	103	ASP	-1	-0.830	-0.889	22.083	0.117	0.117	0.000	0.000	0.000	0.000
95	A	104	LEU	0	0.060	0.015	21.720	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.102	-0.061	19.974	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	106	THR	0	-0.093	-0.061	17.175	0.027	0.027	0.000	0.000	0.000	0.000
98	A	107	ILE	0	-0.019	-0.002	16.646	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.818	-0.894	12.203	-0.201	-0.201	0.000	0.000	0.000	0.000
100	A	109	ALA	0	-0.011	-0.010	15.208	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	110	ILE	0	0.027	0.025	17.255	0.021	0.021	0.000	0.000	0.000	0.000
102	A	111	GLY	0	0.015	0.013	20.658	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	112	SER	0	-0.029	-0.022	21.455	0.029	0.029	0.000	0.000	0.000	0.000
104	A	113	HIS	0	0.010	0.019	25.166	-0.020	-0.020	0.000	0.000	0.000	0.000
105	A	114	GLY	0	-0.004	0.012	27.440	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	115	GLN	0	0.025	0.006	30.306	0.007	0.007	0.000	0.000	0.000	0.000
107	A	116	THR	0	-0.012	-0.018	33.594	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	117	ILE	0	-0.061	-0.035	35.343	0.010	0.010	0.000	0.000	0.000	0.000
109	A	118	TRP	0	0.016	-0.006	37.346	0.008	0.008	0.000	0.000	0.000	0.000
110	A	119	LEU	0	0.014	0.009	34.567	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	120	ASN	0	-0.001	0.005	37.753	0.007	0.007	0.000	0.000	0.000	0.000
112	A	121	SER	0	0.022	-0.006	36.295	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	122	MET	0	-0.038	-0.003	37.768	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	123	PRO	0	-0.031	-0.001	40.020	0.006	0.006	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.881	-0.928	42.995	-0.104	-0.104	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.946	-0.989	45.577	-0.108	-0.108	0.000	0.000	0.000	0.000
117	A	126	GLY	0	-0.050	-0.026	46.517	0.005	0.005	0.000	0.000	0.000	0.000
118	A	127	GLN	0	-0.045	-0.019	43.659	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	128	VAL	0	-0.014	-0.007	39.042	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	129	LYS	1	0.820	0.917	34.296	0.206	0.206	0.000	0.000	0.000	0.000
121	A	130	SER	0	-0.052	-0.023	35.423	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	131	CYS	0	0.014	-0.001	32.707	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.045	-0.012	34.418	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	133	THR	0	0.009	0.005	30.482	0.008	0.008	0.000	0.000	0.000	0.000
125	A	134	MET	0	-0.029	0.010	31.687	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	135	GLY	0	0.050	0.008	31.303	0.001	0.001	0.000	0.000	0.000	0.000
127	A	136	GLU	-1	-0.923	-0.938	29.513	-0.187	-0.187	0.000	0.000	0.000	0.000
128	A	137	GLY	0	0.100	0.040	26.221	0.007	0.007	0.000	0.000	0.000	0.000
129	A	138	ALA	0	-0.021	-0.013	26.098	0.003	0.003	0.000	0.000	0.000	0.000
130	A	139	ILE	0	-0.032	-0.007	27.542	0.011	0.011	0.000	0.000	0.000	0.000
131	A	140	ILE	0	0.029	0.019	25.225	0.012	0.012	0.000	0.000	0.000	0.000
132	A	141	ALA	0	0.023	0.025	23.253	0.012	0.012	0.000	0.000	0.000	0.000
133	A	142	ALA	0	-0.074	-0.036	24.697	0.020	0.020	0.000	0.000	0.000	0.000
134	A	143	ARG	1	0.761	0.836	27.379	0.088	0.088	0.000	0.000	0.000	0.000
135	A	144	THR	0	0.012	0.002	24.511	0.011	0.011	0.000	0.000	0.000	0.000
136	A	145	GLY	0	-0.012	0.001	23.737	0.020	0.020	0.000	0.000	0.000	0.000
137	A	146	ILE	0	-0.003	0.012	18.730	0.001	0.001	0.000	0.000	0.000	0.000
138	A	147	THR	0	-0.006	-0.027	16.668	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	148	THR	0	-0.020	-0.006	19.145	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	149	ILE	0	-0.034	-0.011	16.846	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	150	THR	0	0.044	0.022	21.030	0.017	0.017	0.000	0.000	0.000	0.000
142	A	151	ASP	-1	-0.788	-0.888	24.102	-0.259	-0.259	0.000	0.000	0.000	0.000
143	A	152	PHE	0	0.037	0.005	20.455	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.867	0.908	25.370	0.201	0.201	0.000	0.000	0.000	0.000
145	A	154	ILE	0	0.043	0.010	28.274	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	155	SER	0	0.008	0.020	24.468	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.783	-0.883	26.542	-0.302	-0.302	0.000	0.000	0.000	0.000
148	A	157	ILE	0	0.010	0.008	27.653	0.006	0.006	0.000	0.000	0.000	0.000
149	A	158	ALA	0	-0.054	-0.020	28.015	0.007	0.007	0.000	0.000	0.000	0.000
150	A	159	ALA	0	-0.050	-0.021	26.378	0.000	0.000	0.000	0.000	0.000	0.000
151	A	160	GLY	0	-0.015	-0.005	28.354	0.003	0.003	0.000	0.000	0.000	0.000
152	A	161	ARG	1	0.776	0.883	25.401	0.341	0.341	0.000	0.000	0.000	0.000
153	A	162	GLN	0	0.027	-0.006	31.859	0.012	0.012	0.000	0.000	0.000	0.000
154	A	163	GLY	0	0.015	0.024	30.055	0.010	0.010	0.000	0.000	0.000	0.000
155	A	164	ALA	0	-0.052	-0.014	30.772	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	PRO	0	0.080	0.043	31.769	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	166	LEU	0	-0.074	-0.038	26.150	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	167	HIS	0	0.011	0.025	26.981	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	168	ALA	0	0.021	0.011	27.278	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	169	PHE	0	-0.020	-0.014	20.781	0.000	0.000	0.000	0.000	0.000	0.000
161	A	170	PHE	0	0.034	0.015	21.748	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	171	ASP	-1	-0.715	-0.836	24.248	-0.175	-0.175	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.027	0.007	26.044	0.015	0.015	0.000	0.000	0.000	0.000
164	A	173	LEU	0	-0.030	-0.018	19.757	0.009	0.009	0.000	0.000	0.000	0.000
165	A	174	LEU	0	-0.036	-0.018	23.452	0.011	0.011	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.007	-0.004	24.979	0.019	0.019	0.000	0.000	0.000	0.000
167	A	176	HIS	1	0.745	0.863	22.972	0.215	0.215	0.000	0.000	0.000	0.000
168	A	177	HIS	0	0.053	0.037	27.522	0.000	0.000	0.000	0.000	0.000	0.000
169	A	178	PRO	0	0.004	-0.007	28.552	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	179	THR	0	-0.061	-0.046	30.829	0.001	0.001	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.861	0.941	33.977	0.071	0.071	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.035	0.001	34.252	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	182	ARG	1	0.740	0.841	30.062	0.115	0.115	0.000	0.000	0.000	0.000
174	A	183	ALA	0	0.013	0.012	34.899	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	184	CYS	0	-0.089	-0.033	30.893	0.010	0.010	0.000	0.000	0.000	0.000
176	A	185	GLN	0	0.054	0.040	34.181	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	186	ASN	0	-0.009	-0.022	33.820	0.012	0.012	0.000	0.000	0.000	0.000
178	A	187	ILE	0	-0.025	-0.008	35.926	0.001	0.001	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.075	0.052	37.347	0.006	0.006	0.000	0.000	0.000	0.000
180	A	189	GLY	0	0.035	0.015	38.248	0.006	0.006	0.000	0.000	0.000	0.000
181	A	190	ILE	0	-0.008	-0.009	38.060	0.006	0.006	0.000	0.000	0.000	0.000
182	A	191	ALA	0	-0.005	-0.004	38.351	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	192	ASN	0	0.017	0.012	32.810	0.002	0.002	0.000	0.000	0.000	0.000
184	A	193	VAL	0	-0.031	-0.002	35.960	0.003	0.003	0.000	0.000	0.000	0.000
185	A	194	THR	0	-0.017	-0.019	30.132	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	195	PHE	0	-0.016	-0.018	33.491	0.011	0.011	0.000	0.000	0.000	0.000
187	A	196	ILE	0	-0.013	-0.027	29.537	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	197	PRO	0	-0.011	-0.008	32.390	0.009	0.009	0.000	0.000	0.000	0.000
189	A	198	PRO	0	0.017	0.020	31.810	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	199	ASP	-1	-0.857	-0.909	27.201	-0.171	-0.171	0.000	0.000	0.000	0.000
191	A	200	VAL	0	-0.018	-0.014	29.016	0.013	0.013	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.939	-0.973	28.345	-0.147	-0.147	0.000	0.000	0.000	0.000
193	A	202	GLY	0	-0.072	-0.038	26.580	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	203	ARG	1	0.890	0.951	19.161	0.284	0.284	0.000	0.000	0.000	0.000
195	A	204	LEU	0	0.052	0.036	23.134	0.012	0.012	0.000	0.000	0.000	0.000
196	A	205	THR	0	0.000	0.010	25.852	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	206	ASP	-1	-0.808	-0.909	26.942	-0.288	-0.288	0.000	0.000	0.000	0.000
198	A	207	GLU	-1	-0.915	-0.963	28.595	-0.174	-0.174	0.000	0.000	0.000	0.000
199	A	208	TYR	0	-0.001	0.018	24.788	0.009	0.009	0.000	0.000	0.000	0.000
200	A	209	TYR	0	-0.056	-0.053	31.095	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.798	-0.920	30.835	-0.207	-0.207	0.000	0.000	0.000	0.000
202	A	211	PHE	0	-0.028	-0.015	33.561	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	212	ASP	-1	-0.770	-0.885	36.174	-0.149	-0.149	0.000	0.000	0.000	0.000
204	A	213	THR	0	-0.017	-0.014	38.335	0.002	0.002	0.000	0.000	0.000	0.000
205	A	214	GLY	0	0.011	0.001	41.346	0.006	0.006	0.000	0.000	0.000	0.000
206	A	215	PRO	0	-0.035	0.001	41.970	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	216	GLY	0	0.045	0.021	41.716	0.001	0.001	0.000	0.000	0.000	0.000
208	A	217	THR	0	-0.053	-0.045	42.200	0.004	0.004	0.000	0.000	0.000	0.000
209	A	218	VAL	0	-0.004	0.012	43.111	0.004	0.004	0.000	0.000	0.000	0.000
210	A	219	MET	0	-0.035	-0.017	44.858	0.003	0.003	0.000	0.000	0.000	0.000
211	A	220	ILE	0	0.031	0.019	46.823	0.004	0.004	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.785	-0.898	44.407	-0.072	-0.072	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.048	-0.025	48.117	0.003	0.003	0.000	0.000	0.000	0.000
214	A	223	VAL	0	-0.008	-0.006	50.167	0.003	0.003	0.000	0.000	0.000	0.000
215	A	224	VAL	0	-0.001	-0.007	50.715	0.003	0.003	0.000	0.000	0.000	0.000
216	A	225	ARG	1	0.890	0.962	46.881	0.070	0.070	0.000	0.000	0.000	0.000
217	A	226	HIS	0	-0.053	-0.023	52.251	0.002	0.002	0.000	0.000	0.000	0.000
218	A	227	PHE	0	-0.031	-0.023	55.437	0.002	0.002	0.000	0.000	0.000	0.000
219	A	228	THR	0	0.010	-0.003	54.178	0.002	0.002	0.000	0.000	0.000	0.000
220	A	229	ASN	0	-0.075	-0.042	56.551	0.002	0.002	0.000	0.000	0.000	0.000
221	A	230	GLY	0	0.011	0.009	52.320	0.000	0.000	0.000	0.000	0.000	0.000
222	A	231	GLU	-1	-1.009	-0.981	51.657	-0.033	-0.033	0.000	0.000	0.000	0.000
223	A	232	GLN	0	-0.024	-0.013	50.586	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	233	GLU	-1	-0.837	-0.929	45.458	-0.066	-0.066	0.000	0.000	0.000	0.000
225	A	234	TYR	0	0.012	0.007	44.296	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	235	ASP	-1	-0.775	-0.888	47.753	-0.045	-0.045	0.000	0.000	0.000	0.000
227	A	236	LYS	1	0.928	0.968	47.409	0.035	0.035	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.905	-0.965	46.969	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	238	GLY	0	-0.039	-0.012	48.743	0.001	0.001	0.000	0.000	0.000	0.000
230	A	239	GLU	-1	-0.906	-0.949	50.630	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	240	MET	0	-0.050	-0.039	53.727	0.001	0.001	0.000	0.000	0.000	0.000
232	A	241	GLY	0	-0.039	-0.026	53.527	0.001	0.001	0.000	0.000	0.000	0.000
233	A	242	LYS	1	0.807	0.902	52.291	0.044	0.044	0.000	0.000	0.000	0.000
234	A	243	ARG	1	0.766	0.875	55.988	0.038	0.038	0.000	0.000	0.000	0.000
235	A	244	GLY	0	-0.003	0.027	58.201	0.001	0.001	0.000	0.000	0.000	0.000
236	A	245	LYS	1	0.792	0.874	59.361	0.038	0.038	0.000	0.000	0.000	0.000
237	A	246	VAL	0	0.025	0.009	56.284	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	247	ASP	-1	-0.771	-0.888	59.003	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	248	GLN	0	-0.059	-0.067	55.921	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	249	GLU	-1	-0.882	-0.918	59.095	-0.048	-0.048	0.000	0.000	0.000	0.000
241	A	250	LEU	0	0.009	-0.003	58.395	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	251	VAL	0	-0.041	-0.002	53.698	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.829	-0.918	55.116	-0.061	-0.061	0.000	0.000	0.000	0.000
244	A	253	ASP	-1	-0.953	-0.969	56.704	-0.061	-0.061	0.000	0.000	0.000	0.000
245	A	254	PHE	0	0.046	0.018	49.800	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	255	LEU	0	-0.029	-0.014	50.090	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	256	LYS	1	0.841	0.918	52.361	0.058	0.058	0.000	0.000	0.000	0.000
248	A	257	HIS	0	-0.013	-0.001	48.182	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	258	PRO	0	0.038	0.000	49.790	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	259	TYR	0	0.035	0.003	40.673	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	260	PHE	0	0.001	0.002	45.853	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	261	GLN	0	-0.064	-0.035	47.536	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.024	0.016	43.979	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	263	ASP	-1	-0.829	-0.882	43.089	-0.109	-0.109	0.000	0.000	0.000	0.000
255	A	264	PRO	0	-0.041	-0.004	38.158	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	265	PRO	0	-0.032	-0.010	35.518	0.002	0.002	0.000	0.000	0.000	0.000
257	A	266	LYS	1	0.819	0.878	37.517	0.119	0.119	0.000	0.000	0.000	0.000
258	A	267	THR	0	0.028	0.016	34.803	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	268	CYS	0	-0.084	-0.034	38.155	0.008	0.008	0.000	0.000	0.000	0.000
260	A	269	GLY	0	0.093	0.036	38.547	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	270	ARG	1	0.847	0.907	40.295	0.100	0.100	0.000	0.000	0.000	0.000
262	A	271	GLU	-1	-0.826	-0.901	41.127	-0.117	-0.117	0.000	0.000	0.000	0.000
263	A	272	VAL	0	-0.006	-0.003	43.893	0.006	0.006	0.000	0.000	0.000	0.000
264	A	273	PHE	0	-0.042	-0.027	44.002	0.007	0.007	0.000	0.000	0.000	0.000
265	A	274	ARG	1	0.828	0.919	46.607	0.094	0.094	0.000	0.000	0.000	0.000
266	A	275	ASP	-1	-0.778	-0.902	47.607	-0.074	-0.074	0.000	0.000	0.000	0.000
267	A	276	SER	0	0.012	0.004	50.039	0.002	0.002	0.000	0.000	0.000	0.000
268	A	277	LEU	0	-0.013	-0.002	49.764	0.003	0.003	0.000	0.000	0.000	0.000
269	A	278	ALA	0	0.021	0.011	51.096	0.002	0.002	0.000	0.000	0.000	0.000
270	A	279	HIS	0	0.043	0.018	53.085	0.004	0.004	0.000	0.000	0.000	0.000
271	A	280	ASP	-1	-0.802	-0.870	56.093	-0.056	-0.056	0.000	0.000	0.000	0.000
272	A	281	LEU	0	-0.046	-0.013	54.065	0.002	0.002	0.000	0.000	0.000	0.000
273	A	282	ILE	0	0.044	0.025	55.400	0.002	0.002	0.000	0.000	0.000	0.000
274	A	283	ARG	1	0.875	0.930	58.827	0.055	0.055	0.000	0.000	0.000	0.000
275	A	284	ARG	1	0.825	0.882	58.910	0.059	0.059	0.000	0.000	0.000	0.000
276	A	285	ALA	0	0.013	0.010	60.138	0.001	0.001	0.000	0.000	0.000	0.000
277	A	286	GLU	-1	-0.876	-0.946	62.232	-0.042	-0.042	0.000	0.000	0.000	0.000
278	A	287	ALA	0	-0.096	-0.042	64.638	0.002	0.002	0.000	0.000	0.000	0.000
279	A	288	LYS	1	0.736	0.854	63.477	0.047	0.047	0.000	0.000	0.000	0.000
280	A	289	GLY	0	-0.043	-0.018	67.105	0.001	0.001	0.000	0.000	0.000	0.000
281	A	290	LEU	0	-0.067	-0.020	60.905	0.001	0.001	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.038	-0.039	63.326	0.000	0.000	0.000	0.000	0.000	0.000
283	A	292	PRO	0	0.072	0.009	59.606	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	293	ASP	-1	-0.735	-0.838	58.153	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	294	ASP	-1	-0.769	-0.855	57.988	-0.040	-0.040	0.000	0.000	0.000	0.000
286	A	295	ILE	0	-0.026	0.008	56.489	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	296	VAL	0	0.026	0.009	52.702	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	297	ALA	0	0.006	0.019	53.582	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	298	THR	0	-0.018	-0.024	54.273	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	299	VAL	0	-0.005	-0.007	50.608	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	300	THR	0	-0.036	-0.028	49.027	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	301	ARG	1	0.946	0.963	49.635	0.052	0.052	0.000	0.000	0.000	0.000
293	A	302	ILE	0	-0.008	0.020	49.331	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	303	THR	0	-0.019	-0.010	44.707	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	304	ALA	0	-0.012	-0.008	46.474	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	305	GLN	0	0.005	0.001	47.525	0.001	0.001	0.000	0.000	0.000	0.000
297	A	306	SER	0	-0.026	0.000	46.265	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	307	ILE	0	-0.011	-0.001	42.388	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	308	VAL	0	0.017	-0.001	44.508	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	309	ASP	-1	-0.845	-0.933	46.867	-0.074	-0.074	0.000	0.000	0.000	0.000
301	A	310	ALA	0	-0.017	0.002	42.628	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	311	TYR	0	-0.040	-0.041	40.292	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	312	ARG	1	0.878	0.936	43.840	0.069	0.069	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.836	0.915	46.494	0.093	0.093	0.000	0.000	0.000	0.000
305	A	314	TYR	0	-0.050	-0.043	41.360	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	315	ALA	0	-0.003	0.034	40.321	-0.008	-0.008	0.000	0.000	0.000	0.000
307	A	316	PRO	0	-0.040	-0.015	37.263	0.003	0.003	0.000	0.000	0.000	0.000
308	A	317	SER	0	0.009	-0.008	40.148	0.006	0.006	0.000	0.000	0.000	0.000
309	A	318	GLN	0	0.016	0.010	42.642	0.000	0.000	0.000	0.000	0.000	0.000
310	A	319	GLU	-1	-0.963	-0.973	43.309	-0.064	-0.064	0.000	0.000	0.000	0.000
311	A	320	ILE	0	-0.009	-0.001	39.075	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	321	ASP	-1	-0.823	-0.886	37.924	-0.075	-0.075	0.000	0.000	0.000	0.000
313	A	322	GLU	-1	-0.792	-0.898	35.079	-0.076	-0.076	0.000	0.000	0.000	0.000
314	A	323	ILE	0	0.023	0.015	37.255	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	324	PHE	0	-0.022	-0.021	33.667	0.006	0.006	0.000	0.000	0.000	0.000
316	A	325	LEU	0	0.009	0.001	35.734	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	326	CYS	0	-0.031	-0.022	33.296	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	327	GLY	0	0.122	0.068	35.053	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	328	GLY	0	0.021	0.000	36.326	0.007	0.007	0.000	0.000	0.000	0.000
320	A	329	GLY	0	0.036	-0.003	39.376	0.007	0.007	0.000	0.000	0.000	0.000
321	A	330	ALA	0	-0.051	-0.016	38.825	0.004	0.004	0.000	0.000	0.000	0.000
322	A	331	TYR	0	-0.022	-0.014	37.081	0.002	0.002	0.000	0.000	0.000	0.000
323	A	332	ASN	0	0.026	0.009	43.070	0.007	0.007	0.000	0.000	0.000	0.000
324	A	333	PRO	0	0.027	0.018	46.156	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	334	ASN	0	-0.012	-0.018	48.200	0.001	0.001	0.000	0.000	0.000	0.000
326	A	335	ILE	0	-0.033	-0.009	44.598	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	336	VAL	0	0.036	0.015	43.402	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	337	GLU	-1	-0.841	-0.915	45.934	-0.046	-0.046	0.000	0.000	0.000	0.000
329	A	338	PHE	0	-0.043	-0.018	49.335	0.001	0.001	0.000	0.000	0.000	0.000
330	A	339	ILE	0	0.036	0.007	43.256	0.000	0.000	0.000	0.000	0.000	0.000
331	A	340	GLN	0	-0.033	-0.028	45.423	0.000	0.000	0.000	0.000	0.000	0.000
332	A	341	GLN	0	-0.072	-0.043	47.587	0.001	0.001	0.000	0.000	0.000	0.000
333	A	342	ALA	0	-0.052	-0.014	48.588	0.001	0.001	0.000	0.000	0.000	0.000
334	A	343	TYR	0	-0.022	-0.022	45.476	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	344	PRO	0	-0.008	0.008	46.757	0.000	0.000	0.000	0.000	0.000	0.000
336	A	345	ASN	0	-0.040	-0.034	46.818	0.005	0.005	0.000	0.000	0.000	0.000
337	A	346	THR	0	-0.012	-0.001	41.359	0.000	0.000	0.000	0.000	0.000	0.000
338	A	347	LYS	1	0.866	0.918	39.440	0.058	0.058	0.000	0.000	0.000	0.000
339	A	348	ILE	0	0.020	0.009	40.172	-0.006	-0.006	0.000	0.000	0.000	0.000
340	A	349	MET	0	-0.009	0.035	36.282	0.010	0.010	0.000	0.000	0.000	0.000
341	A	350	MET	0	0.051	0.039	36.155	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	351	LEU	0	0.031	-0.004	29.090	0.001	0.001	0.000	0.000	0.000	0.000
343	A	352	ASP	-1	-0.837	-0.924	31.481	-0.082	-0.082	0.000	0.000	0.000	0.000
344	A	353	GLU	-1	-0.962	-0.972	31.665	-0.049	-0.049	0.000	0.000	0.000	0.000
345	A	354	ALA	0	-0.060	-0.031	29.466	0.003	0.003	0.000	0.000	0.000	0.000
346	A	355	GLY	0	-0.023	-0.016	27.312	-0.009	-0.009	0.000	0.000	0.000	0.000
347	A	356	ILE	0	-0.059	-0.032	23.813	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	357	PRO	0	0.010	0.007	27.748	0.002	0.002	0.000	0.000	0.000	0.000
349	A	358	ALA	0	0.022	0.009	30.195	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	359	ARG	1	0.865	0.910	32.327	0.064	0.064	0.000	0.000	0.000	0.000
351	A	360	ALA	0	0.013	0.019	27.496	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	361	LYS	1	0.819	0.898	27.286	0.159	0.159	0.000	0.000	0.000	0.000
353	A	362	GLU	-1	-0.807	-0.913	26.603	-0.184	-0.184	0.000	0.000	0.000	0.000
354	A	363	ALA	0	0.032	0.026	26.428	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	364	ILE	0	0.005	-0.011	21.914	-0.022	-0.022	0.000	0.000	0.000	0.000
356	A	365	THR	0	-0.055	-0.024	21.891	-0.038	-0.038	0.000	0.000	0.000	0.000
357	A	366	PHE	0	0.047	0.011	21.958	-0.044	-0.044	0.000	0.000	0.000	0.000
358	A	367	ALA	0	0.041	0.020	19.573	-0.029	-0.029	0.000	0.000	0.000	0.000
359	A	368	TRP	0	-0.057	-0.047	17.332	-0.038	-0.038	0.000	0.000	0.000	0.000
360	A	369	LEU	0	-0.008	-0.012	17.192	-0.079	-0.079	0.000	0.000	0.000	0.000
361	A	370	GLY	0	0.022	0.004	17.951	-0.047	-0.047	0.000	0.000	0.000	0.000
362	A	371	MET	0	-0.050	-0.010	12.361	-0.140	-0.140	0.000	0.000	0.000	0.000
363	A	372	GLU	-1	-0.722	-0.854	13.025	-1.019	-1.019	0.000	0.000	0.000	0.000
364	A	373	CYS	0	-0.068	-0.031	14.263	-0.100	-0.100	0.000	0.000	0.000	0.000
365	A	374	LEU	0	-0.047	-0.019	11.429	-0.022	-0.022	0.000	0.000	0.000	0.000
366	A	375	VAL	0	-0.048	-0.029	8.158	-0.212	-0.212	0.000	0.000	0.000	0.000
367	A	376	GLY	0	-0.042	0.006	10.541	-0.129	-0.129	0.000	0.000	0.000	0.000
368	A	377	ARG	1	0.768	0.856	11.493	1.102	1.102	0.000	0.000	0.000	0.000
369	A	378	SER	0	-0.020	-0.014	14.663	0.097	0.097	0.000	0.000	0.000	0.000
370	A	379	ILE	0	0.007	0.010	17.925	-0.030	-0.030	0.000	0.000	0.000	0.000
371	A	380	PRO	0	0.006	-0.002	19.179	0.010	0.010	0.000	0.000	0.000	0.000
372	A	381	VAL	0	-0.018	0.004	21.837	0.018	0.018	0.000	0.000	0.000	0.000
373	A	382	PRO	0	0.047	0.043	25.224	0.005	0.005	0.000	0.000	0.000	0.000
374	A	383	SER	0	0.013	0.004	28.387	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	384	ARG	1	0.859	0.909	31.265	0.153	0.153	0.000	0.000	0.000	0.000
376	A	385	VAL	0	0.017	0.019	29.779	0.002	0.002	0.000	0.000	0.000	0.000
377	A	386	GLU	-1	-0.818	-0.911	33.253	-0.201	-0.201	0.000	0.000	0.000	0.000
378	A	387	THR	0	-0.012	-0.014	29.699	-0.004	-0.004	0.000	0.000	0.000	0.000
379	A	388	ARG	1	0.795	0.864	26.866	0.270	0.270	0.000	0.000	0.000	0.000
380	A	389	GLN	0	-0.026	0.006	25.370	-0.027	-0.027	0.000	0.000	0.000	0.000
381	A	390	GLY	0	0.053	0.032	21.375	0.007	0.007	0.000	0.000	0.000	0.000
382	A	391	TYR	0	-0.016	-0.028	21.778	0.004	0.004	0.000	0.000	0.000	0.000
383	A	392	VAL	0	-0.014	0.011	16.778	0.006	0.006	0.000	0.000	0.000	0.000
384	A	393	LEU	0	-0.017	-0.013	19.474	0.042	0.042	0.000	0.000	0.000	0.000
385	A	394	GLY	0	0.039	0.015	20.335	-0.032	-0.032	0.000	0.000	0.000	0.000
386	A	395	LYS	1	0.803	0.894	21.877	0.234	0.234	0.000	0.000	0.000	0.000
387	A	396	ILE	0	0.016	-0.002	16.098	0.021	0.021	0.000	0.000	0.000	0.000
388	A	397	SER	0	-0.012	0.000	20.379	0.024	0.024	0.000	0.000	0.000	0.000
389	A	398	PRO	0	-0.055	-0.039	19.530	0.005	0.005	0.000	0.000	0.000	0.000
390	A	399	GLY	0	0.098	0.059	19.419	0.027	0.027	0.000	0.000	0.000	0.000
391	A	400	LEU	0	-0.044	-0.039	20.111	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	401	ASN	0	-0.013	0.001	15.526	0.000	0.000	0.000	0.000	0.000	0.000
393	A	402	TYR	0	0.023	0.030	14.984	-0.015	-0.015	0.000	0.000	0.000	0.000
394	A	403	ARG	1	0.975	0.961	14.308	0.107	0.107	0.000	0.000	0.000	0.000
395	A	404	SER	0	-0.021	-0.012	11.733	-0.098	-0.098	0.000	0.000	0.000	0.000
396	A	405	VAL	0	0.058	0.031	10.148	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	406	MET	0	0.030	0.020	9.841	-0.203	-0.203	0.000	0.000	0.000	0.000
398	A	407	LYS	1	0.878	0.939	8.472	-0.130	-0.130	0.000	0.000	0.000	0.000
399	A	408	LYS	1	0.793	0.894	5.445	-0.126	-0.126	0.000	0.000	0.000	0.000
400	A	409	GLY	0	0.018	0.015	5.136	-1.307	-1.263	-0.001	0.000	-0.043	0.000
401	A	410	MET	0	-0.039	-0.037	7.081	-0.352	-0.352	0.000	0.000	0.000	0.000
402	A	411	ALA	0	-0.024	0.005	2.851	-1.256	-0.258	0.481	-0.422	-1.057	0.004
403	A	412	PHE	0	-0.029	0.000	3.295	-6.090	-4.270	0.093	-0.967	-0.946	-0.007
404	A	413	GLY	0	0.029	0.006	4.181	1.078	1.247	0.000	-0.009	-0.159	0.000
405	A	414	GLY	0	-0.055	-0.024	4.412	1.054	1.120	-0.001	-0.009	-0.055	0.000
406	A	415	ASP	-1	-0.935	-0.972	5.280	-1.968	-1.914	-0.001	0.000	-0.052	0.000
407	A	416	ALA	0	-0.067	-0.018	8.622	0.482	0.482	0.000	0.000	0.000	0.000
408	A	417	GLN	0	-0.013	-0.017	10.646	-0.054	-0.054	0.000	0.000	0.000	0.000
409	A	418	GLN	0	-0.017	-0.006	13.415	0.065	0.065	0.000	0.000	0.000	0.000
410	A	419	LEU	0	0.020	0.013	9.221	-0.034	-0.034	0.000	0.000	0.000	0.000
411	A	420	PRO	0	-0.010	0.001	12.299	0.106	0.106	0.000	0.000	0.000	0.000
412	A	421	PRO	0	0.030	0.000	14.398	-0.077	-0.077	0.000	0.000	0.000	0.000
413	A	422	VAL	0	0.009	0.014	14.336	0.012	0.012	0.000	0.000	0.000	0.000
414	A	423	SER	0	-0.017	-0.019	16.478	0.073	0.073	0.000	0.000	0.000	0.000
415	A	424	GLU	-1	-0.802	-0.887	17.721	-0.185	-0.185	0.000	0.000	0.000	0.000
416	A	425	MET	0	-0.034	0.000	17.274	-0.078	-0.078	0.000	0.000	0.000	0.000
417	A	426	ILE	0	-0.027	-0.003	15.984	0.050	0.050	0.000	0.000	0.000	0.000
418	A	427	VAL	0	0.054	0.034	18.485	-0.023	-0.023	0.000	0.000	0.000	0.000
419	A	428	LYS	1	0.830	0.911	15.645	0.080	0.080	0.000	0.000	0.000	0.000
420	A	429	LYS	1	0.848	0.897	20.593	0.042	0.042	0.000	0.000	0.000	0.000
421	A	430	LYS	1	0.947	0.949	21.980	-0.013	-0.013	0.000	0.000	0.000	0.000
422	A	431	GLY	0	-0.015	-0.003	19.183	0.022	0.022	0.000	0.000	0.000	0.000
423	A	432	LYS	1	0.858	0.925	20.074	-0.053	-0.053	0.000	0.000	0.000	0.000
424	A	433	VAL	0	0.032	0.014	19.577	-0.012	-0.012	0.000	0.000	0.000	0.000
425	A	434	ILE	0	-0.025	-0.006	22.121	0.016	0.016	0.000	0.000	0.000	0.000
426	A	435	THR	0	0.005	-0.002	24.285	-0.021	-0.021	0.000	0.000	0.000	0.000
427	A	436	ASN	0	0.056	0.026	26.184	0.011	0.011	0.000	0.000	0.000	0.000
428	A	437	ASN	0	0.024	0.016	25.861	0.000	0.000	0.000	0.000	0.000	0.000
429	A	438	TRP	0	-0.081	-0.048	29.347	0.010	0.010	0.000	0.000	0.000	0.000
430	A	439	ASP	-1	-0.896	-0.949	32.622	-0.056	-0.056	0.000	0.000	0.000	0.000
431	A	440	LEU	0	-0.012	0.011	30.058	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASN)