FMO DATABASE

FMODB ID: G5431

Calculation Name: 2DZD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DZD

Chain ID: A

ChEMBL ID:

UniProt ID: Q05FZ3

Base Structure: X-ray

Registration Date: 2023-09-23

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	459
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8581704.651533
FMO2-HF: Nuclear repulsion	8403476.267044
FMO2-HF: Total energy	-178228.384489
FMO2-MP2: Total energy	-178752.750662

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
-10.558	-8.245	3.069	-2.226	-3.155	-0.014

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.015

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	5	ARG	1	0.937	0.934	2.303	0.923	3.106	3.070	-2.213	-3.039	-0.014
4	A	6	ILE	0	-0.056	-0.017	4.575	1.152	1.282	-0.001	-0.013	-0.116	0.000
5	A	7	ARG	1	0.890	0.952	7.911	0.911	0.911	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.818	0.903	9.520	0.776	0.776	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.029	0.013	12.825	-0.109	-0.109	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.017	0.001	14.973	0.121	0.121	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.016	-0.008	18.411	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.003	0.007	21.027	0.051	0.051	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.028	-0.017	23.470	0.039	0.039	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.859	0.923	26.373	0.262	0.262	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.006	0.002	28.782	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.722	-0.831	28.612	-0.353	-0.353	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.028	0.030	24.961	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.043	0.020	24.237	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.027	-0.005	23.763	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.741	0.843	22.049	0.466	0.466	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.029	0.011	18.923	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	22	PHE	0	0.021	0.011	19.488	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.826	0.924	20.102	0.341	0.341	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.051	0.031	18.443	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	CYS	0	-0.015	0.003	15.724	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.020	-0.013	15.758	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.970	-1.002	17.390	-0.415	-0.415	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.019	0.007	12.573	0.016	0.016	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.059	-0.019	12.463	-0.078	-0.078	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.066	-0.019	10.951	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.910	0.959	13.338	0.517	0.517	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.030	0.020	15.514	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.004	-0.003	18.004	0.049	0.049	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.000	0.002	20.366	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.024	0.021	23.734	0.017	0.017	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.020	-0.022	26.154	0.007	0.007	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.112	0.063	29.912	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.947	0.964	33.036	0.173	0.173	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.899	-0.964	36.185	-0.180	-0.180	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.830	-0.875	32.651	-0.240	-0.240	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.035	-0.019	33.408	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.029	-0.016	35.053	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.059	-0.034	31.998	0.007	0.007	0.000	0.000	0.000	0.000
42	A	44	TYR	0	0.052	0.004	31.645	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.028	0.011	27.032	0.010	0.010	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.921	0.983	27.245	0.208	0.208	0.000	0.000	0.000	0.000
45	A	47	TYR	0	-0.057	-0.043	27.614	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.845	0.942	26.226	0.268	0.268	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.029	0.032	22.446	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.889	-0.961	18.940	-0.399	-0.399	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.919	-0.946	20.142	-0.354	-0.354	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.012	-0.007	23.096	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.077	-0.069	21.830	0.041	0.041	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.060	-0.020	26.754	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.031	0.017	27.248	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.026	-0.001	29.455	0.013	0.013	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.838	-0.940	32.026	-0.163	-0.163	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.071	-0.019	34.663	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.884	0.966	32.359	0.230	0.230	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.945	0.981	37.135	0.163	0.163	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.040	0.018	36.309	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.054	0.025	34.349	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.870	-0.958	33.447	-0.203	-0.203	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.022	0.001	32.606	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.032	-0.059	28.243	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.054	-0.020	28.359	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.860	-0.926	29.359	-0.276	-0.276	0.000	0.000	0.000	0.000
66	A	68	ILE	0	0.010	-0.010	24.340	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.844	-0.921	24.983	-0.361	-0.361	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.058	0.037	25.905	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	71	ILE	0	-0.056	-0.035	22.198	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.018	0.003	20.455	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.970	-0.977	21.103	-0.289	-0.289	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.031	-0.015	21.616	0.007	0.007	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.018	-0.024	17.403	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.879	0.926	17.476	0.427	0.427	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.023	0.013	18.546	0.025	0.025	0.000	0.000	0.000	0.000
76	A	78	HIS	1	0.820	0.910	18.810	0.389	0.389	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.887	-0.947	12.632	-0.680	-0.680	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.040	0.005	13.468	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.734	-0.848	9.386	-1.514	-1.514	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.024	-0.023	11.465	-0.144	-0.144	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.009	0.004	13.475	0.141	0.141	0.000	0.000	0.000	0.000
82	A	84	HIS	0	0.003	-0.003	17.084	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.036	0.017	18.724	0.081	0.081	0.000	0.000	0.000	0.000
84	A	86	GLY	0	-0.020	-0.010	21.685	0.062	0.062	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.036	-0.083	23.644	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.014	0.008	26.542	0.013	0.013	0.000	0.000	0.000	0.000
87	A	89	PHE	0	-0.016	-0.009	27.508	0.024	0.024	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.014	0.004	24.835	0.016	0.016	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.032	-0.008	23.097	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.799	-0.895	23.182	-0.384	-0.384	0.000	0.000	0.000	0.000
91	A	93	ASN	0	-0.024	-0.009	24.994	0.013	0.013	0.000	0.000	0.000	0.000
92	A	94	ILE	0	0.072	0.028	23.507	-0.034	-0.034	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.008	0.007	22.939	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.006	-0.013	20.772	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.072	0.042	18.876	-0.030	-0.030	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.952	0.984	18.134	0.302	0.302	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.745	0.846	19.209	0.376	0.376	0.000	0.000	0.000	0.000
98	A	100	CYS	0	-0.044	-0.009	16.312	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.904	0.952	14.334	0.562	0.562	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.963	-0.970	15.290	-0.397	-0.397	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.867	-0.914	17.250	-0.399	-0.399	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.032	-0.011	13.244	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	ILE	0	-0.073	-0.018	12.265	-0.184	-0.184	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.004	-0.018	7.738	0.045	0.045	0.000	0.000	0.000	0.000
105	A	107	PHE	0	0.027	0.006	12.265	0.154	0.154	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.043	-0.016	13.944	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	109	GLY	0	-0.006	-0.014	15.311	0.136	0.136	0.000	0.000	0.000	0.000
108	A	110	PRO	0	-0.044	0.005	15.896	-0.101	-0.101	0.000	0.000	0.000	0.000
109	A	111	ASN	0	0.052	0.020	15.289	-0.111	-0.111	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.796	-0.920	17.997	-0.519	-0.519	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.019	-0.010	20.655	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	HIS	0	0.000	-0.020	18.525	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	115	LEU	0	0.000	-0.002	20.767	0.034	0.034	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.927	-0.970	24.132	-0.254	-0.254	0.000	0.000	0.000	0.000
115	A	117	MET	0	-0.039	-0.010	23.838	0.023	0.023	0.000	0.000	0.000	0.000
116	A	118	PHE	0	-0.013	-0.021	24.326	0.020	0.020	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.031	0.038	28.373	0.002	0.002	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.887	-0.938	30.010	-0.187	-0.187	0.000	0.000	0.000	0.000
119	A	121	LYS	1	1.012	0.977	32.686	0.195	0.195	0.000	0.000	0.000	0.000
120	A	122	VAL	0	-0.005	0.001	35.064	0.005	0.005	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.829	0.923	30.125	0.250	0.250	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.059	0.043	30.754	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.888	0.941	31.755	0.152	0.152	0.000	0.000	0.000	0.000
124	A	126	HIS	0	-0.001	-0.015	33.718	0.006	0.006	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.017	-0.001	28.815	0.005	0.005	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.019	-0.005	30.830	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	VAL	0	-0.007	-0.002	32.387	0.007	0.007	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.085	-0.036	30.163	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.031	0.027	29.538	0.006	0.006	0.000	0.000	0.000	0.000
130	A	132	GLY	0	-0.020	0.003	31.211	0.002	0.002	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.033	-0.015	31.234	0.005	0.005	0.000	0.000	0.000	0.000
132	A	134	PRO	0	-0.024	0.008	34.749	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.045	0.006	36.567	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	136	ILE	0	0.024	0.019	38.871	0.009	0.009	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.009	0.014	42.000	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.055	0.010	44.738	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.047	-0.010	45.580	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.890	-0.937	43.813	-0.113	-0.113	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.005	-0.002	44.817	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	142	PRO	0	-0.063	-0.037	47.520	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.036	-0.021	50.742	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.874	-0.921	53.296	-0.078	-0.078	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.078	-0.059	56.177	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.072	-0.030	57.885	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.904	-0.970	59.191	-0.065	-0.065	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.761	-0.869	54.647	-0.077	-0.077	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.058	-0.034	54.913	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.055	-0.034	55.957	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.093	0.052	56.291	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	PHE	0	-0.045	-0.018	48.104	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	ALA	0	-0.030	-0.029	52.634	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-1.014	-1.007	54.838	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.034	-0.001	51.412	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	HIS	0	-0.022	-0.017	47.932	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	157	GLY	0	0.027	0.034	50.854	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	TYR	0	-0.003	0.019	52.313	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	159	PRO	0	-0.026	-0.026	51.582	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.012	-0.005	51.126	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.043	-0.021	48.501	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	ILE	0	0.021	0.015	50.845	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.852	0.925	45.087	0.133	0.133	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.036	0.024	50.863	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	ALA	0	0.041	0.019	48.794	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.007	-0.010	47.908	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.035	-0.012	49.752	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.023	-0.012	45.654	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.002	0.005	44.206	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.008	-0.019	45.204	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.929	0.968	47.435	0.123	0.123	0.000	0.000	0.000	0.000
170	A	172	GLY	0	0.039	0.024	50.793	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.026	-0.001	47.806	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.923	0.973	52.623	0.085	0.085	0.000	0.000	0.000	0.000
173	A	175	ILE	0	0.016	0.017	52.242	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.033	0.001	54.851	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.838	0.851	54.125	0.088	0.088	0.000	0.000	0.000	0.000
176	A	178	SER	0	0.018	0.016	57.758	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	LYS	1	1.056	1.024	60.599	0.060	0.060	0.000	0.000	0.000	0.000
178	A	180	SER	0	-0.093	-0.043	61.901	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.836	-0.925	60.543	-0.075	-0.075	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.021	0.007	58.715	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.973	0.987	61.139	0.059	0.059	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.925	-0.964	63.542	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.010	-0.014	59.398	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.050	0.021	57.183	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.933	-0.968	59.950	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	188	ARG	1	0.957	0.955	61.570	0.068	0.068	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.017	-0.004	56.499	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.952	1.006	57.498	0.074	0.074	0.000	0.000	0.000	0.000
189	A	191	SER	0	-0.057	-0.027	59.100	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.909	-0.964	59.001	-0.078	-0.078	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.004	0.012	54.885	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	LYS	1	0.952	0.964	56.469	0.072	0.072	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.034	-0.013	58.749	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.031	-0.007	56.434	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	PHE	0	-0.068	-0.032	52.674	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.017	0.024	54.839	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.091	-0.058	53.623	0.003	0.003	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.955	-0.985	55.778	-0.079	-0.079	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.858	-0.918	52.140	-0.093	-0.093	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.034	-0.019	52.282	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	TYR	0	0.024	0.018	45.761	0.003	0.003	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.030	-0.025	49.615	0.002	0.002	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.845	-0.931	44.819	-0.139	-0.139	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.879	0.930	46.365	0.106	0.106	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.055	-0.022	46.645	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.003	-0.011	43.187	0.004	0.004	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.798	-0.869	46.046	-0.103	-0.103	0.000	0.000	0.000	0.000
208	A	210	ASN	0	-0.015	-0.002	47.476	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	PRO	0	0.041	0.037	42.306	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.960	0.987	41.073	0.127	0.127	0.000	0.000	0.000	0.000
211	A	213	HIS	0	0.005	-0.003	35.033	0.011	0.011	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.027	-0.012	34.394	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.750	-0.873	30.959	-0.271	-0.271	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.013	0.009	27.142	0.003	0.003	0.000	0.000	0.000	0.000
215	A	217	GLN	0	0.014	0.046	22.698	0.005	0.005	0.000	0.000	0.000	0.000
216	A	218	ILE	0	0.012	-0.006	21.128	0.013	0.013	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.006	-0.012	17.391	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.073	0.041	16.839	0.062	0.062	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.735	-0.819	11.394	-0.882	-0.882	0.000	0.000	0.000	0.000
220	A	222	TYR	0	-0.009	-0.026	9.459	0.058	0.058	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.987	-0.987	8.977	-0.689	-0.689	0.000	0.000	0.000	0.000
222	A	224	GLY	0	-0.005	0.013	12.554	0.123	0.123	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.138	-0.091	13.717	0.166	0.166	0.000	0.000	0.000	0.000
224	A	226	ILE	0	-0.006	-0.021	16.912	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.053	-0.017	19.486	0.042	0.042	0.000	0.000	0.000	0.000
226	A	228	HIS	0	0.068	0.034	21.755	-0.041	-0.041	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.067	-0.041	21.895	0.005	0.005	0.000	0.000	0.000	0.000
228	A	230	TYR	0	0.005	-0.013	25.607	0.015	0.015	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.704	-0.858	28.782	-0.217	-0.217	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.754	0.858	26.521	0.332	0.332	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.823	-0.893	32.984	-0.164	-0.164	0.000	0.000	0.000	0.000
232	A	234	CYS	0	0.003	0.005	34.730	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	235	SER	0	0.036	0.000	37.533	0.003	0.003	0.000	0.000	0.000	0.000
234	A	236	VAL	0	-0.031	-0.001	41.173	0.007	0.007	0.000	0.000	0.000	0.000
235	A	237	GLN	0	-0.002	-0.011	39.394	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.972	0.990	43.054	0.148	0.148	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.908	0.946	44.540	0.117	0.117	0.000	0.000	0.000	0.000
238	A	240	HIS	0	0.027	0.018	42.351	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	241	GLN	0	-0.009	0.011	39.987	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	242	LYS	1	0.854	0.913	33.004	0.262	0.262	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.058	-0.021	39.008	0.001	0.001	0.000	0.000	0.000	0.000
242	A	244	VAL	0	-0.059	-0.042	39.076	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	GLU	-1	-0.810	-0.899	34.490	-0.215	-0.215	0.000	0.000	0.000	0.000
244	A	246	VAL	0	-0.063	-0.041	36.681	0.002	0.002	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.005	0.054	32.442	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	248	PRO	0	0.038	-0.006	34.060	0.001	0.001	0.000	0.000	0.000	0.000
247	A	249	SER	0	-0.030	-0.041	35.107	0.008	0.008	0.000	0.000	0.000	0.000
248	A	250	VAL	0	-0.057	-0.022	38.049	0.004	0.004	0.000	0.000	0.000	0.000
249	A	251	SER	0	0.001	-0.003	41.116	0.005	0.005	0.000	0.000	0.000	0.000
250	A	252	LEU	0	-0.043	-0.001	37.022	0.004	0.004	0.000	0.000	0.000	0.000
251	A	253	SER	0	0.025	0.011	40.687	0.001	0.001	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.900	-0.971	37.365	-0.143	-0.143	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.843	-0.935	37.433	-0.123	-0.123	0.000	0.000	0.000	0.000
254	A	256	LEU	0	0.028	0.007	38.288	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.794	0.889	33.901	0.154	0.154	0.000	0.000	0.000	0.000
256	A	258	GLN	0	-0.055	-0.030	32.200	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	259	ARG	1	0.865	0.931	33.266	0.115	0.115	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.003	0.012	32.951	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	261	CYS	0	-0.004	-0.007	29.477	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.917	-0.967	29.026	-0.181	-0.181	0.000	0.000	0.000	0.000
261	A	263	ALA	0	0.012	0.012	29.411	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.009	-0.004	27.953	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	265	VAL	0	-0.016	-0.010	24.710	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	266	GLN	0	-0.093	-0.041	25.046	-0.016	-0.016	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.048	0.026	27.055	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	268	MET	0	-0.008	0.002	22.399	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	269	ARG	1	0.974	0.984	21.654	0.252	0.252	0.000	0.000	0.000	0.000
268	A	270	SER	0	-0.097	-0.026	22.544	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	271	VAL	0	0.018	0.006	22.997	0.008	0.008	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.003	0.008	19.336	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	273	TYR	0	-0.051	-0.047	18.285	-0.050	-0.050	0.000	0.000	0.000	0.000
272	A	274	VAL	0	0.007	0.017	13.028	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	275	ASN	0	0.003	-0.023	14.122	0.133	0.133	0.000	0.000	0.000	0.000
274	A	276	ALA	0	0.003	-0.011	16.177	0.083	0.083	0.000	0.000	0.000	0.000
275	A	277	GLY	0	-0.021	0.004	19.520	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	278	THR	0	-0.100	-0.035	22.860	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.001	0.006	26.417	0.001	0.001	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.813	-0.881	29.070	-0.245	-0.245	0.000	0.000	0.000	0.000
279	A	281	PHE	0	0.004	-0.023	31.308	0.006	0.006	0.000	0.000	0.000	0.000
280	A	282	LEU	0	-0.014	0.003	35.794	0.003	0.003	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.007	-0.008	38.681	0.002	0.002	0.000	0.000	0.000	0.000
282	A	284	SER	0	-0.026	-0.019	41.378	0.004	0.004	0.000	0.000	0.000	0.000
283	A	285	GLY	0	0.008	0.012	45.020	0.002	0.002	0.000	0.000	0.000	0.000
284	A	286	ASP	-1	-0.872	-0.925	43.751	-0.104	-0.104	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.934	-0.956	42.324	-0.110	-0.110	0.000	0.000	0.000	0.000
286	A	288	PHE	0	-0.041	-0.031	35.099	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	289	TYR	0	-0.014	-0.020	38.631	0.003	0.003	0.000	0.000	0.000	0.000
288	A	290	PHE	0	0.026	0.010	30.730	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	291	ILE	0	-0.085	-0.047	34.808	0.011	0.011	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.934	-0.955	31.548	-0.248	-0.248	0.000	0.000	0.000	0.000
291	A	293	VAL	0	0.001	0.006	25.801	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	294	ASN	0	-0.071	-0.058	27.409	0.003	0.003	0.000	0.000	0.000	0.000
293	A	295	PRO	0	-0.021	0.001	23.316	-0.027	-0.027	0.000	0.000	0.000	0.000
294	A	296	ARG	1	0.820	0.881	22.064	0.325	0.325	0.000	0.000	0.000	0.000
295	A	297	ILE	0	0.006	0.025	22.110	0.025	0.025	0.000	0.000	0.000	0.000
296	A	298	GLN	0	0.062	0.017	23.819	0.015	0.015	0.000	0.000	0.000	0.000
297	A	299	VAL	0	0.031	0.017	27.430	-0.011	-0.011	0.000	0.000	0.000	0.000
298	A	300	GLU	-1	-0.788	-0.902	29.858	-0.283	-0.283	0.000	0.000	0.000	0.000
299	A	301	HIS	0	-0.037	-0.029	24.433	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	302	THR	0	0.012	0.000	27.104	0.002	0.002	0.000	0.000	0.000	0.000
301	A	303	ILE	0	0.010	-0.006	28.541	0.005	0.005	0.000	0.000	0.000	0.000
302	A	304	THR	0	0.082	0.047	26.121	0.014	0.014	0.000	0.000	0.000	0.000
303	A	305	GLU	-1	-0.800	-0.874	23.533	-0.426	-0.426	0.000	0.000	0.000	0.000
304	A	306	MET	0	-0.133	-0.056	26.211	0.014	0.014	0.000	0.000	0.000	0.000
305	A	307	ILE	0	-0.035	-0.001	29.479	0.013	0.013	0.000	0.000	0.000	0.000
306	A	308	THR	0	0.018	0.001	25.600	0.004	0.004	0.000	0.000	0.000	0.000
307	A	309	GLY	0	-0.048	-0.011	25.854	0.009	0.009	0.000	0.000	0.000	0.000
308	A	310	ILE	0	-0.001	0.005	19.965	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.803	-0.902	19.417	-0.525	-0.525	0.000	0.000	0.000	0.000
310	A	312	ILE	0	0.015	0.007	19.208	-0.065	-0.065	0.000	0.000	0.000	0.000
311	A	313	VAL	0	-0.021	-0.015	18.622	-0.074	-0.074	0.000	0.000	0.000	0.000
312	A	314	GLN	0	-0.003	-0.010	16.194	-0.115	-0.115	0.000	0.000	0.000	0.000
313	A	315	SER	0	0.017	0.002	14.701	-0.152	-0.152	0.000	0.000	0.000	0.000
314	A	316	GLN	0	0.026	0.016	13.735	-0.114	-0.114	0.000	0.000	0.000	0.000
315	A	317	ILE	0	-0.007	-0.001	11.912	-0.147	-0.147	0.000	0.000	0.000	0.000
316	A	318	LEU	0	0.027	0.011	9.821	-0.372	-0.372	0.000	0.000	0.000	0.000
317	A	319	ILE	0	-0.033	-0.009	8.927	-0.448	-0.448	0.000	0.000	0.000	0.000
318	A	320	ALA	0	-0.031	-0.018	9.652	-0.185	-0.185	0.000	0.000	0.000	0.000
319	A	321	ASP	-1	-0.783	-0.879	6.012	-5.947	-5.947	0.000	0.000	0.000	0.000
320	A	322	GLY	0	-0.030	-0.009	4.927	-2.038	-2.038	0.000	0.000	0.000	0.000
321	A	323	CYS	0	-0.065	-0.008	5.962	0.448	0.448	0.000	0.000	0.000	0.000
322	A	324	SER	0	0.073	0.024	7.708	0.216	0.216	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.003	-0.017	10.691	0.053	0.053	0.000	0.000	0.000	0.000
324	A	326	HIS	1	0.777	0.860	13.913	0.459	0.459	0.000	0.000	0.000	0.000
325	A	327	SER	0	-0.033	-0.007	9.923	0.078	0.078	0.000	0.000	0.000	0.000
326	A	328	HIS	0	0.020	-0.005	11.011	0.011	0.011	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.932	-0.966	7.925	-0.804	-0.804	0.000	0.000	0.000	0.000
328	A	330	VAL	0	-0.088	-0.034	11.111	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	331	GLY	0	0.025	0.023	13.643	0.076	0.076	0.000	0.000	0.000	0.000
330	A	332	ILE	0	-0.010	0.006	16.233	0.073	0.073	0.000	0.000	0.000	0.000
331	A	333	PRO	0	0.054	0.050	17.967	0.005	0.005	0.000	0.000	0.000	0.000
332	A	334	LYS	1	0.868	0.911	20.588	0.146	0.146	0.000	0.000	0.000	0.000
333	A	335	GLN	0	0.050	0.013	22.018	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.845	-0.915	24.603	-0.165	-0.165	0.000	0.000	0.000	0.000
335	A	337	ASP	-1	-0.919	-0.954	24.747	-0.137	-0.137	0.000	0.000	0.000	0.000
336	A	338	ILE	0	-0.064	-0.017	22.006	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	339	ARG	1	0.920	0.951	26.010	0.159	0.159	0.000	0.000	0.000	0.000
338	A	340	ILE	0	0.035	0.020	28.807	-0.016	-0.016	0.000	0.000	0.000	0.000
339	A	341	ASN	0	-0.026	-0.017	31.101	0.024	0.024	0.000	0.000	0.000	0.000
340	A	342	GLY	0	-0.023	-0.003	33.530	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	343	TYR	0	0.029	0.008	35.675	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	344	ALA	0	0.005	-0.016	33.399	0.001	0.001	0.000	0.000	0.000	0.000
343	A	345	ILE	0	-0.035	0.008	35.462	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	346	GLN	0	0.065	0.015	31.362	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	347	SER	0	0.008	0.017	36.235	0.009	0.009	0.000	0.000	0.000	0.000
346	A	348	ARG	1	0.928	0.940	34.576	0.216	0.216	0.000	0.000	0.000	0.000
347	A	349	VAL	0	0.016	0.036	38.339	0.008	0.008	0.000	0.000	0.000	0.000
348	A	350	THR	0	-0.016	-0.055	39.767	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	351	THR	0	-0.019	-0.025	41.809	0.005	0.005	0.000	0.000	0.000	0.000
350	A	352	GLU	-1	-0.874	-0.893	43.027	-0.158	-0.158	0.000	0.000	0.000	0.000
351	A	353	ASP	-1	-0.768	-0.911	46.306	-0.107	-0.107	0.000	0.000	0.000	0.000
352	A	354	PRO	0	-0.019	0.001	49.076	0.002	0.002	0.000	0.000	0.000	0.000
353	A	355	LEU	0	-0.108	-0.052	51.145	0.003	0.003	0.000	0.000	0.000	0.000
354	A	356	ASN	0	-0.002	-0.005	52.092	0.007	0.007	0.000	0.000	0.000	0.000
355	A	357	ASN	0	-0.018	-0.006	52.157	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	358	PHE	0	-0.050	-0.034	47.070	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	359	MET	0	0.006	0.012	47.132	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	360	PRO	0	-0.002	-0.010	44.117	0.003	0.003	0.000	0.000	0.000	0.000
359	A	361	ASP	-1	-0.772	-0.878	46.176	-0.116	-0.116	0.000	0.000	0.000	0.000
360	A	362	THR	0	-0.068	-0.037	44.437	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	363	GLY	0	0.041	0.017	45.250	0.006	0.006	0.000	0.000	0.000	0.000
362	A	364	LYS	1	0.873	0.946	44.665	0.113	0.113	0.000	0.000	0.000	0.000
363	A	365	ILE	0	-0.001	0.015	41.652	0.006	0.006	0.000	0.000	0.000	0.000
364	A	366	MET	0	-0.028	-0.025	45.397	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	367	ALA	0	-0.035	-0.023	47.003	0.002	0.002	0.000	0.000	0.000	0.000
366	A	368	TYR	0	0.019	0.008	39.017	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	369	ARG	1	0.933	0.967	42.985	0.105	0.105	0.000	0.000	0.000	0.000
368	A	370	SER	0	0.033	0.008	39.973	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	371	GLY	0	0.073	0.033	42.206	0.004	0.004	0.000	0.000	0.000	0.000
370	A	372	GLY	0	-0.019	-0.004	38.247	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	373	GLY	0	0.011	-0.001	37.088	0.010	0.010	0.000	0.000	0.000	0.000
372	A	374	PHE	0	0.070	0.027	34.541	-0.010	-0.010	0.000	0.000	0.000	0.000
373	A	375	GLY	0	0.005	0.009	34.366	0.006	0.006	0.000	0.000	0.000	0.000
374	A	376	VAL	0	-0.035	-0.009	35.354	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	377	ARG	1	0.959	0.988	27.386	0.280	0.280	0.000	0.000	0.000	0.000
376	A	378	LEU	0	-0.021	-0.020	32.975	0.002	0.002	0.000	0.000	0.000	0.000
377	A	379	ASP	-1	-0.809	-0.891	29.141	-0.316	-0.316	0.000	0.000	0.000	0.000
378	A	380	ALA	0	-0.023	-0.008	31.733	0.008	0.008	0.000	0.000	0.000	0.000
379	A	381	GLY	0	0.036	0.017	31.894	-0.019	-0.019	0.000	0.000	0.000	0.000
380	A	382	ASN	0	-0.045	-0.035	33.708	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	383	GLY	0	0.050	0.021	36.394	0.012	0.012	0.000	0.000	0.000	0.000
382	A	384	PHE	0	-0.038	-0.016	36.186	0.000	0.000	0.000	0.000	0.000	0.000
383	A	385	GLN	0	0.036	0.004	39.454	0.004	0.004	0.000	0.000	0.000	0.000
384	A	386	GLY	0	-0.041	-0.030	41.579	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	387	ALA	0	0.006	0.017	39.531	0.001	0.001	0.000	0.000	0.000	0.000
386	A	388	VAL	0	-0.001	-0.021	40.433	0.009	0.009	0.000	0.000	0.000	0.000
387	A	389	ILE	0	-0.012	0.004	39.723	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	390	THR	0	0.026	0.013	39.485	0.008	0.008	0.000	0.000	0.000	0.000
389	A	391	PRO	0	0.052	0.005	41.947	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	392	TYR	0	-0.031	-0.016	38.998	0.000	0.000	0.000	0.000	0.000	0.000
391	A	393	TYR	0	-0.005	-0.023	34.750	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	394	ASP	-1	-0.799	-0.899	34.386	-0.237	-0.237	0.000	0.000	0.000	0.000
393	A	395	SER	0	-0.062	-0.024	37.529	0.009	0.009	0.000	0.000	0.000	0.000
394	A	396	LEU	0	0.039	0.023	33.921	0.009	0.009	0.000	0.000	0.000	0.000
395	A	397	LEU	0	-0.014	-0.013	36.843	-0.005	-0.005	0.000	0.000	0.000	0.000
396	A	398	VAL	0	-0.049	-0.036	35.122	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	399	LYS	1	0.765	0.893	29.027	0.329	0.329	0.000	0.000	0.000	0.000
398	A	400	LEU	0	-0.032	-0.013	34.627	-0.004	-0.004	0.000	0.000	0.000	0.000
399	A	401	SER	0	0.056	0.019	32.940	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	402	THR	0	-0.032	-0.033	34.941	0.004	0.004	0.000	0.000	0.000	0.000
401	A	403	TRP	0	0.006	0.003	33.493	0.010	0.010	0.000	0.000	0.000	0.000
402	A	404	ALA	0	-0.070	-0.057	36.087	0.010	0.010	0.000	0.000	0.000	0.000
403	A	405	LEU	0	0.037	0.028	37.871	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	406	THR	0	0.035	0.012	39.210	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	407	PHE	0	0.093	0.040	40.503	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	408	GLU	-1	-0.846	-0.921	42.014	-0.104	-0.104	0.000	0.000	0.000	0.000
407	A	409	GLN	0	-0.012	-0.007	42.366	0.003	0.003	0.000	0.000	0.000	0.000
408	A	410	ALA	0	-0.004	-0.008	39.279	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.064	0.043	41.017	-0.005	-0.005	0.000	0.000	0.000	0.000
410	A	412	ARG	1	0.906	0.950	43.731	0.101	0.101	0.000	0.000	0.000	0.000
411	A	413	LYS	1	0.764	0.891	38.504	0.148	0.148	0.000	0.000	0.000	0.000
412	A	414	MET	0	0.049	0.041	38.327	0.000	0.000	0.000	0.000	0.000	0.000
413	A	415	LEU	0	0.036	0.027	42.310	0.001	0.001	0.000	0.000	0.000	0.000
414	A	416	ARG	1	0.915	0.954	43.643	0.117	0.117	0.000	0.000	0.000	0.000
415	A	417	ASN	0	-0.021	-0.029	41.402	0.002	0.002	0.000	0.000	0.000	0.000
416	A	418	LEU	0	0.004	0.012	42.586	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	419	ARG	1	0.874	0.926	44.759	0.104	0.104	0.000	0.000	0.000	0.000
418	A	420	GLU	-1	-0.988	-0.967	44.608	-0.104	-0.104	0.000	0.000	0.000	0.000
419	A	421	PHE	0	-0.057	-0.004	39.906	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	422	ARG	1	0.866	0.935	45.615	0.109	0.109	0.000	0.000	0.000	0.000
421	A	423	ILE	0	0.040	0.023	43.664	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	424	ARG	1	0.903	0.944	47.371	0.101	0.101	0.000	0.000	0.000	0.000
423	A	425	GLY	0	0.008	-0.008	48.573	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	426	ILE	0	-0.005	0.038	44.659	0.000	0.000	0.000	0.000	0.000	0.000
425	A	427	LYS	1	0.854	0.934	48.495	0.105	0.105	0.000	0.000	0.000	0.000
426	A	428	THR	0	0.011	-0.011	44.938	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	429	ASN	0	0.063	0.057	42.168	0.009	0.009	0.000	0.000	0.000	0.000
428	A	430	ILE	0	0.018	0.003	44.548	0.000	0.000	0.000	0.000	0.000	0.000
429	A	431	PRO	0	0.003	0.003	46.830	0.001	0.001	0.000	0.000	0.000	0.000
430	A	432	PHE	0	0.030	0.022	45.837	0.002	0.002	0.000	0.000	0.000	0.000
431	A	433	LEU	0	0.009	-0.004	42.148	0.000	0.000	0.000	0.000	0.000	0.000
432	A	434	GLU	-1	-0.901	-0.940	45.907	-0.107	-0.107	0.000	0.000	0.000	0.000
433	A	435	ASN	0	-0.044	-0.042	48.409	0.003	0.003	0.000	0.000	0.000	0.000
434	A	436	VAL	0	-0.014	0.002	45.054	0.003	0.003	0.000	0.000	0.000	0.000
435	A	437	VAL	0	-0.012	-0.014	43.229	0.002	0.002	0.000	0.000	0.000	0.000
436	A	438	GLN	0	-0.036	-0.022	46.388	0.003	0.003	0.000	0.000	0.000	0.000
437	A	439	HIS	0	-0.047	-0.028	49.670	0.003	0.003	0.000	0.000	0.000	0.000
438	A	440	PRO	0	0.027	-0.006	50.126	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	441	LYS	1	0.948	0.985	49.336	0.102	0.102	0.000	0.000	0.000	0.000
440	A	442	PHE	0	0.025	0.051	41.927	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	443	LEU	0	-0.024	-0.024	46.299	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	444	SER	0	-0.061	-0.037	47.950	0.001	0.001	0.000	0.000	0.000	0.000
443	A	445	GLY	0	-0.018	-0.015	44.656	0.002	0.002	0.000	0.000	0.000	0.000
444	A	446	GLU	-1	-0.893	-0.953	44.592	-0.120	-0.120	0.000	0.000	0.000	0.000
445	A	447	TYR	0	-0.061	-0.051	41.632	0.003	0.003	0.000	0.000	0.000	0.000
446	A	448	ASP	-1	-0.780	-0.841	44.476	-0.121	-0.121	0.000	0.000	0.000	0.000
447	A	449	THR	0	-0.051	-0.053	42.106	0.001	0.001	0.000	0.000	0.000	0.000
448	A	450	SER	0	-0.103	-0.064	44.854	0.001	0.001	0.000	0.000	0.000	0.000
449	A	451	PHE	0	-0.028	-0.032	45.935	0.004	0.004	0.000	0.000	0.000	0.000
450	A	452	ILE	0	0.042	0.008	44.927	0.005	0.005	0.000	0.000	0.000	0.000
451	A	453	ASP	-1	-0.906	-0.964	48.078	-0.123	-0.123	0.000	0.000	0.000	0.000
452	A	454	THR	0	-0.038	-0.005	50.628	0.005	0.005	0.000	0.000	0.000	0.000
453	A	455	THR	0	-0.063	-0.025	51.887	0.004	0.004	0.000	0.000	0.000	0.000
454	A	456	PRO	0	0.045	0.020	53.625	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	457	GLU	-1	-0.842	-0.905	55.096	-0.090	-0.090	0.000	0.000	0.000	0.000
456	A	458	LEU	0	-0.033	-0.013	49.277	0.000	0.000	0.000	0.000	0.000	0.000
457	A	459	PHE	0	-0.083	-0.038	49.980	-0.005	-0.005	0.000	0.000	0.000	0.000
458	A	460	VAL	0	-0.020	0.010	54.458	0.003	0.003	0.000	0.000	0.000	0.000
459	A	461	PHE	0	0.012	-0.004	51.794	-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:3:THR)