FMO DATABASE

FMODB ID: R97J8

Calculation Name: 3R64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R64

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	468
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8086913.725885
FMO2-HF: Nuclear repulsion	7915052.498727
FMO2-HF: Total energy	-171861.227158
FMO2-MP2: Total energy	-172372.135203

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:6:THR)

Summations of interaction energy for fragment #1(A:6: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.
-11.515	-9.851	15.703	-8.149	-9.216	-0.029

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.035

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	8	ALA	0	0.029	0.013	3.709	0.457	1.985	-0.019	-0.651	-0.858	-0.001
4	A	9	GLY	0	-0.025	-0.009	3.466	0.515	0.746	0.005	-0.049	-0.187	0.000
5	A	10	ILE	0	0.004	0.013	3.876	0.082	0.526	0.003	-0.145	-0.302	0.000
6	A	11	ASP	-1	-0.808	-0.884	2.073	-0.220	1.666	6.390	-4.933	-3.342	-0.035
7	A	12	ALA	0	0.036	-0.003	2.118	-5.391	-8.793	8.533	-2.035	-3.096	0.005
8	A	13	THR	0	-0.009	-0.022	3.866	-2.931	-2.762	0.027	0.163	-0.359	0.002
9	A	14	LYS	1	0.753	0.895	6.089	-4.016	-4.016	0.000	0.000	0.000	0.000
10	A	15	HIS	0	0.014	0.000	8.480	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.025	0.019	11.423	-0.074	-0.074	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.058	0.002	12.636	-0.111	-0.111	0.000	0.000	0.000	0.000
13	A	18	GLY	0	-0.001	-0.021	16.165	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	19	GLY	0	-0.026	-0.012	16.509	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	20	GLN	0	-0.068	-0.031	13.605	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	21	TRP	0	0.011	-0.002	8.674	0.142	0.142	0.000	0.000	0.000	0.000
17	A	22	VAL	0	-0.018	-0.011	10.864	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.848	-0.934	10.464	1.833	1.833	0.000	0.000	0.000	0.000
19	A	24	GLY	0	-0.037	-0.010	12.504	-0.161	-0.161	0.000	0.000	0.000	0.000
20	A	25	ASN	0	-0.076	-0.062	15.151	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.049	-0.042	18.089	-0.087	-0.087	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.849	-0.932	18.203	0.569	0.569	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.829	0.918	18.463	-0.455	-0.455	0.000	0.000	0.000	0.000
24	A	29	ILE	0	0.002	0.002	13.299	0.061	0.061	0.000	0.000	0.000	0.000
25	A	30	SER	0	0.020	0.020	12.399	-0.190	-0.190	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.021	-0.029	11.719	0.163	0.163	0.000	0.000	0.000	0.000
27	A	32	ASN	0	-0.030	-0.013	8.850	-0.116	-0.116	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.008	0.014	10.956	-0.026	-0.026	0.000	0.000	0.000	0.000
29	A	34	ASN	0	0.003	0.000	12.095	0.000	0.000	0.000	0.000	0.000	0.000
30	A	35	PRO	0	0.001	0.004	13.329	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	36	TYR	0	-0.055	-0.046	16.037	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.831	-0.893	15.068	-0.084	-0.084	0.000	0.000	0.000	0.000
33	A	38	ASP	-1	-0.833	-0.893	16.410	0.153	0.153	0.000	0.000	0.000	0.000
34	A	39	SER	0	-0.069	-0.045	12.304	0.037	0.037	0.000	0.000	0.000	0.000
35	A	40	VAL	0	-0.024	-0.013	10.290	0.039	0.039	0.000	0.000	0.000	0.000
36	A	41	ILE	0	-0.057	-0.018	6.092	-0.067	-0.067	0.000	0.000	0.000	0.000
37	A	42	ALA	0	-0.024	-0.022	4.969	0.187	0.187	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.900	-0.932	7.085	0.602	0.602	0.000	0.000	0.000	0.000
39	A	44	SER	0	-0.033	-0.028	8.513	0.208	0.208	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.819	0.912	10.506	-0.908	-0.908	0.000	0.000	0.000	0.000
41	A	46	GLN	0	0.039	0.002	13.114	0.057	0.057	0.000	0.000	0.000	0.000
42	A	47	ALA	0	0.002	0.004	15.142	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	48	SER	0	-0.036	-0.048	16.850	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	49	ILE	0	0.008	-0.018	20.651	0.003	0.003	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.044	0.027	23.223	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.741	-0.829	17.987	0.689	0.689	0.000	0.000	0.000	0.000
47	A	52	VAL	0	0.003	0.000	19.914	0.001	0.001	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.860	-0.913	21.594	0.297	0.297	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.024	-0.012	20.829	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.011	0.006	18.687	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	56	TYR	0	0.009	-0.023	20.389	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.831	-0.889	23.694	0.177	0.177	0.000	0.000	0.000	0.000
53	A	58	ALA	0	-0.001	0.010	21.252	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.075	0.052	21.790	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.787	0.860	23.277	-0.221	-0.221	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.768	0.882	23.019	-0.251	-0.251	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.013	0.005	23.853	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	63	GLN	0	-0.059	-0.025	25.837	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	64	ALA	0	-0.015	-0.013	27.283	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.933	-0.959	27.211	0.085	0.085	0.000	0.000	0.000	0.000
61	A	66	TRP	0	0.018	0.003	23.691	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	67	ALA	0	-0.034	-0.026	27.298	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.071	-0.033	30.404	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	69	THR	0	-0.013	0.005	27.072	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	70	PRO	0	-0.005	-0.010	30.209	0.000	0.000	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.036	0.018	30.307	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.001	-0.012	30.202	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.900	-0.946	26.781	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.850	0.929	25.787	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.081	-0.041	25.343	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	76	ALA	0	0.016	-0.003	25.461	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	77	ILE	0	0.005	0.015	20.463	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	78	ILE	0	-0.025	-0.022	20.786	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	79	TYR	0	-0.034	-0.016	21.740	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.807	0.867	16.169	0.298	0.298	0.000	0.000	0.000	0.000
76	A	81	ALA	0	0.018	-0.002	17.150	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.029	-0.009	17.391	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.909	-0.945	18.410	-0.257	-0.257	0.000	0.000	0.000	0.000
79	A	84	LEU	0	0.020	0.009	12.882	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	85	LEU	0	-0.033	-0.013	13.370	-0.114	-0.114	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.856	-0.904	14.340	-0.435	-0.435	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.862	-0.911	13.788	-0.497	-0.497	0.000	0.000	0.000	0.000
83	A	88	HIS	1	0.745	0.848	7.928	1.118	1.118	0.000	0.000	0.000	0.000
84	A	89	ARG	1	0.825	0.896	10.802	0.233	0.233	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.860	-0.955	12.304	-0.679	-0.679	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.850	-0.900	4.566	-3.768	-3.693	-0.001	-0.007	-0.066	0.000
87	A	92	ILE	0	0.000	-0.002	8.452	-0.147	-0.147	0.000	0.000	0.000	0.000
88	A	93	VAL	0	-0.007	0.002	10.661	0.167	0.167	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.775	-0.861	8.839	-0.733	-0.733	0.000	0.000	0.000	0.000
90	A	95	TRP	0	-0.079	-0.038	2.168	0.862	1.595	0.765	-0.492	-1.006	0.000
91	A	96	LEU	0	0.002	-0.004	8.557	0.266	0.266	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.018	0.015	12.126	0.112	0.112	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.851	0.923	6.242	1.428	1.428	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.728	-0.852	8.801	1.265	1.265	0.000	0.000	0.000	0.000
95	A	100	SER	0	-0.051	-0.055	10.805	0.027	0.027	0.000	0.000	0.000	0.000
96	A	101	GLY	0	0.060	0.043	13.995	0.002	0.002	0.000	0.000	0.000	0.000
97	A	102	SER	0	-0.036	-0.006	15.479	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	103	THR	0	-0.008	-0.016	16.633	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.816	0.889	13.766	0.608	0.608	0.000	0.000	0.000	0.000
100	A	105	SER	0	0.025	0.008	18.307	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.897	0.945	20.172	0.081	0.081	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.056	0.019	15.295	0.019	0.019	0.000	0.000	0.000	0.000
103	A	108	ASN	0	0.012	0.009	17.404	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.005	0.008	19.139	0.005	0.005	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.789	-0.915	16.901	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	111	ILE	0	0.023	0.012	14.411	0.030	0.030	0.000	0.000	0.000	0.000
107	A	112	THR	0	0.019	0.011	18.188	0.002	0.002	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.010	0.001	21.503	0.018	0.018	0.000	0.000	0.000	0.000
109	A	114	ALA	0	0.010	0.006	18.485	0.022	0.022	0.000	0.000	0.000	0.000
110	A	115	GLY	0	0.072	0.040	20.241	0.013	0.013	0.000	0.000	0.000	0.000
111	A	116	ASN	0	-0.078	-0.054	20.846	0.022	0.022	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.022	0.015	22.850	0.012	0.012	0.000	0.000	0.000	0.000
113	A	118	THR	0	0.009	0.010	19.276	0.011	0.011	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.897	0.953	22.660	0.091	0.091	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.859	-0.921	24.901	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	121	SER	0	0.001	-0.028	24.589	0.015	0.015	0.000	0.000	0.000	0.000
117	A	122	ALA	0	0.007	0.009	25.144	0.011	0.011	0.000	0.000	0.000	0.000
118	A	123	SER	0	-0.040	0.003	26.860	0.004	0.004	0.000	0.000	0.000	0.000
119	A	124	PHE	0	-0.007	0.016	28.166	0.005	0.005	0.000	0.000	0.000	0.000
120	A	125	PRO	0	-0.003	0.008	28.579	0.007	0.007	0.000	0.000	0.000	0.000
121	A	126	GLY	0	-0.034	-0.008	31.396	0.003	0.003	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.797	0.867	32.856	0.012	0.012	0.000	0.000	0.000	0.000
123	A	128	VAL	0	0.001	0.017	32.535	0.003	0.003	0.000	0.000	0.000	0.000
124	A	129	HIS	0	-0.058	-0.021	35.662	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	130	GLY	0	0.058	0.023	39.365	0.004	0.004	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.907	0.951	41.992	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	132	ILE	0	0.005	-0.005	45.840	0.003	0.003	0.000	0.000	0.000	0.000
128	A	133	SER	0	0.008	0.014	49.208	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	134	PRO	0	0.052	0.026	51.384	0.000	0.000	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.042	-0.046	54.761	0.003	0.003	0.000	0.000	0.000	0.000
131	A	136	ASN	0	0.030	0.022	57.246	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	137	THR	0	-0.012	-0.009	58.958	0.001	0.001	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.049	0.018	60.254	0.000	0.000	0.000	0.000	0.000	0.000
134	A	139	GLY	0	0.048	0.019	60.600	0.001	0.001	0.000	0.000	0.000	0.000
135	A	140	LYS	1	0.857	0.953	53.368	-0.034	-0.034	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.747	-0.812	51.308	0.024	0.024	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.022	-0.022	51.250	0.005	0.005	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.898	0.935	46.472	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	144	VAL	0	0.001	-0.003	43.410	0.003	0.003	0.000	0.000	0.000	0.000
140	A	145	TYR	0	0.036	0.010	40.606	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.827	0.895	36.828	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	147	VAL	0	-0.051	-0.023	35.261	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	148	ALA	0	0.094	0.046	30.258	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	LYS	1	0.825	0.888	30.862	-0.096	-0.096	0.000	0.000	0.000	0.000
145	A	150	GLY	0	-0.042	-0.012	30.228	0.002	0.002	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.006	0.004	24.806	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	VAL	0	-0.001	-0.003	24.560	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.046	0.021	22.915	0.025	0.025	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.016	-0.011	20.061	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	155	ILE	0	-0.070	-0.036	20.398	0.055	0.055	0.000	0.000	0.000	0.000
151	A	156	SER	0	0.011	-0.010	16.398	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	157	PRO	0	-0.010	0.004	18.774	0.049	0.049	0.000	0.000	0.000	0.000
153	A	158	TRP	0	0.061	0.012	16.731	0.023	0.023	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.042	-0.020	17.524	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	160	PHE	0	0.023	-0.003	18.453	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.034	0.036	14.286	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	LEU	0	0.044	0.045	13.369	0.034	0.034	0.000	0.000	0.000	0.000
158	A	163	ASN	0	-0.043	-0.024	15.787	0.009	0.009	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.014	-0.015	19.403	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	165	SER	0	0.010	-0.008	16.455	0.008	0.008	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.030	-0.012	16.352	0.001	0.001	0.000	0.000	0.000	0.000
162	A	167	ARG	1	0.817	0.891	19.718	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	168	SER	0	0.019	0.017	22.449	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.003	-0.016	17.737	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.020	0.018	21.103	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	171	PRO	0	-0.004	0.002	22.225	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.002	0.012	23.615	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	173	LEU	0	0.037	0.022	19.056	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.031	0.029	23.781	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	175	VAL	0	-0.018	-0.015	26.286	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	176	GLY	0	-0.019	0.001	27.323	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	177	ASN	0	-0.079	-0.053	26.096	0.010	0.010	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.012	0.020	23.254	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	179	VAL	0	-0.029	-0.028	19.966	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	180	VAL	0	0.004	0.007	18.432	0.027	0.027	0.000	0.000	0.000	0.000
176	A	181	ILE	0	-0.007	0.002	14.856	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	182	LYS	1	0.883	0.945	16.701	-0.371	-0.371	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.022	0.007	13.293	-0.076	-0.076	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.009	0.001	16.419	0.013	0.013	0.000	0.000	0.000	0.000
180	A	185	SER	0	-0.059	-0.056	15.158	0.075	0.075	0.000	0.000	0.000	0.000
181	A	186	ASP	-1	-0.846	-0.887	14.431	0.536	0.536	0.000	0.000	0.000	0.000
182	A	187	THR	0	0.003	0.009	12.025	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	188	PRO	0	-0.016	0.007	9.705	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	189	VAL	0	0.032	-0.005	5.492	0.018	0.018	0.000	0.000	0.000	0.000
185	A	190	THR	0	-0.047	-0.052	8.365	-0.368	-0.368	0.000	0.000	0.000	0.000
186	A	191	GLY	0	0.039	0.019	10.642	-0.135	-0.135	0.000	0.000	0.000	0.000
187	A	192	GLY	0	0.004	-0.003	11.854	-0.085	-0.085	0.000	0.000	0.000	0.000
188	A	193	VAL	0	-0.014	0.010	5.988	-0.217	-0.217	0.000	0.000	0.000	0.000
189	A	194	ILE	0	0.017	0.007	7.777	-0.223	-0.223	0.000	0.000	0.000	0.000
190	A	195	PRO	0	-0.010	-0.003	9.849	-0.133	-0.133	0.000	0.000	0.000	0.000
191	A	196	ALA	0	0.012	-0.003	11.822	-0.066	-0.066	0.000	0.000	0.000	0.000
192	A	197	ARG	1	0.762	0.859	7.280	0.240	0.240	0.000	0.000	0.000	0.000
193	A	198	ILE	0	-0.024	0.005	10.470	-0.126	-0.126	0.000	0.000	0.000	0.000
194	A	199	PHE	0	0.042	0.001	12.724	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.847	-0.900	11.183	0.328	0.328	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.872	-0.918	10.480	-0.697	-0.697	0.000	0.000	0.000	0.000
197	A	202	ALA	0	-0.024	-0.005	13.821	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	203	GLY	0	0.000	0.004	17.111	0.000	0.000	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.056	-0.023	17.758	0.017	0.017	0.000	0.000	0.000	0.000
200	A	205	PRO	0	0.011	0.004	18.785	0.024	0.024	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.018	0.005	18.660	0.028	0.028	0.000	0.000	0.000	0.000
202	A	207	GLY	0	0.027	0.011	18.624	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.042	-0.018	19.972	0.012	0.012	0.000	0.000	0.000	0.000
204	A	209	ILE	0	0.047	0.045	15.467	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	210	SER	0	-0.015	-0.023	15.349	0.033	0.033	0.000	0.000	0.000	0.000
206	A	211	THR	0	-0.047	-0.024	11.897	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	212	VAL	0	0.006	0.008	13.765	0.123	0.123	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.033	0.016	12.516	-0.104	-0.104	0.000	0.000	0.000	0.000
209	A	214	GLY	0	0.036	0.007	14.652	0.093	0.093	0.000	0.000	0.000	0.000
210	A	215	ALA	0	0.014	0.013	17.054	-0.053	-0.053	0.000	0.000	0.000	0.000
211	A	216	GLY	0	0.049	0.006	19.724	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	217	SER	0	-0.023	-0.025	22.797	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.845	-0.888	22.053	0.485	0.485	0.000	0.000	0.000	0.000
214	A	219	ILE	0	0.028	0.028	19.382	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	220	GLY	0	-0.035	-0.010	22.552	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	221	ASP	-1	-0.836	-0.923	24.106	0.252	0.252	0.000	0.000	0.000	0.000
217	A	222	HIS	0	-0.034	-0.006	24.778	-0.033	-0.033	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.002	-0.001	20.904	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	224	VAL	0	0.020	0.034	24.885	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	225	THR	0	-0.004	-0.009	27.768	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	226	HIS	0	-0.021	-0.030	26.874	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.021	0.000	29.437	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	228	VAL	0	-0.046	-0.009	27.104	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	229	PRO	0	0.006	0.021	26.665	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.830	0.899	28.638	-0.169	-0.169	0.000	0.000	0.000	0.000
226	A	231	LEU	0	-0.037	0.006	28.431	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	232	ILE	0	-0.008	0.014	25.963	0.019	0.019	0.000	0.000	0.000	0.000
228	A	233	SER	0	0.009	0.004	25.199	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	234	PHE	0	0.023	0.004	24.275	0.029	0.029	0.000	0.000	0.000	0.000
230	A	235	THR	0	0.027	0.009	22.723	-0.025	-0.025	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.009	0.007	23.343	0.026	0.026	0.000	0.000	0.000	0.000
232	A	237	SER	0	0.028	0.023	25.269	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	238	THR	0	0.015	-0.027	27.972	0.013	0.013	0.000	0.000	0.000	0.000
234	A	239	PRO	0	-0.016	-0.009	30.306	0.006	0.006	0.000	0.000	0.000	0.000
235	A	240	VAL	0	-0.063	-0.012	25.478	0.009	0.009	0.000	0.000	0.000	0.000
236	A	241	GLY	0	0.082	0.035	28.890	0.005	0.005	0.000	0.000	0.000	0.000
237	A	242	ARG	1	0.935	0.964	29.852	-0.110	-0.110	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.954	0.965	29.502	-0.195	-0.195	0.000	0.000	0.000	0.000
239	A	244	VAL	0	-0.016	0.004	27.016	0.006	0.006	0.000	0.000	0.000	0.000
240	A	245	GLY	0	0.030	0.005	30.096	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.983	-0.990	33.387	0.138	0.138	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.022	0.001	30.116	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	248	ALA	0	-0.042	-0.021	31.731	0.003	0.003	0.000	0.000	0.000	0.000
244	A	249	ILE	0	-0.064	-0.023	33.312	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	250	ASN	0	-0.066	-0.039	36.531	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	GLY	0	0.084	0.061	34.219	0.003	0.003	0.000	0.000	0.000	0.000
247	A	252	GLY	0	-0.030	-0.028	33.747	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	253	PRO	0	-0.052	-0.035	35.075	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	254	MET	0	-0.041	-0.015	36.217	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	255	LYS	1	0.798	0.923	30.794	-0.189	-0.189	0.000	0.000	0.000	0.000
251	A	256	THR	0	-0.024	-0.017	33.130	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	257	VAL	0	0.012	-0.017	30.151	0.013	0.013	0.000	0.000	0.000	0.000
253	A	258	ALA	0	0.004	0.021	29.213	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	259	LEU	0	-0.026	-0.025	29.012	0.017	0.017	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.775	-0.864	26.681	0.065	0.065	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.043	-0.032	27.595	0.012	0.012	0.000	0.000	0.000	0.000
257	A	262	GLY	0	0.037	0.017	28.838	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	263	GLY	0	-0.020	-0.008	29.421	0.002	0.002	0.000	0.000	0.000	0.000
259	A	264	ASN	0	0.019	-0.026	31.612	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	265	ALA	0	0.039	0.039	33.128	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	266	PRO	0	0.020	0.017	34.902	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	267	PHE	0	-0.005	-0.014	36.346	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	268	VAL	0	0.019	0.003	39.020	0.001	0.001	0.000	0.000	0.000	0.000
264	A	269	VAL	0	-0.039	-0.019	42.614	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	270	LEU	0	0.039	0.022	45.066	0.002	0.002	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.023	0.003	48.661	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.832	-0.882	50.718	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	273	ALA	0	-0.027	-0.005	45.906	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	ASP	-1	-0.880	-0.930	44.822	-0.037	-0.037	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.035	0.025	44.406	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	276	ASP	-1	-0.817	-0.919	43.456	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.052	-0.020	40.876	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	278	ALA	0	0.024	0.008	39.596	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	279	ALA	0	0.006	0.006	39.338	0.002	0.002	0.000	0.000	0.000	0.000
275	A	280	GLN	0	0.022	0.001	36.986	0.001	0.001	0.000	0.000	0.000	0.000
276	A	281	ALA	0	-0.009	-0.007	35.329	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	282	ALA	0	0.000	0.011	34.526	0.001	0.001	0.000	0.000	0.000	0.000
278	A	283	ALA	0	-0.006	-0.005	34.141	0.003	0.003	0.000	0.000	0.000	0.000
279	A	284	VAL	0	-0.028	-0.019	30.090	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	285	GLY	0	0.049	0.018	29.857	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	286	ALA	0	0.003	-0.004	29.791	0.007	0.007	0.000	0.000	0.000	0.000
282	A	287	PHE	0	-0.045	-0.019	28.011	0.007	0.007	0.000	0.000	0.000	0.000
283	A	288	LEU	0	-0.025	-0.007	25.911	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	289	HIS	0	0.003	-0.009	24.909	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	290	GLN	0	0.010	0.014	23.462	0.017	0.017	0.000	0.000	0.000	0.000
286	A	291	GLY	0	0.025	0.007	23.486	0.001	0.001	0.000	0.000	0.000	0.000
287	A	292	GLN	0	0.029	0.011	23.626	0.023	0.023	0.000	0.000	0.000	0.000
288	A	293	ILE	0	0.017	-0.005	24.918	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	294	CYS	0	-0.078	-0.027	27.384	0.003	0.003	0.000	0.000	0.000	0.000
290	A	295	MET	0	-0.055	-0.026	27.243	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	296	SER	0	-0.041	-0.005	27.929	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.015	0.001	29.867	0.004	0.004	0.000	0.000	0.000	0.000
293	A	298	ASN	0	-0.041	-0.024	30.093	0.002	0.002	0.000	0.000	0.000	0.000
294	A	299	ARG	1	0.879	0.939	33.792	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	300	VAL	0	-0.017	-0.005	37.565	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	301	ILE	0	-0.032	0.002	39.996	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	VAL	0	0.011	-0.001	43.679	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	303	ASP	-1	-0.810	-0.906	46.391	0.000	0.000	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.047	0.007	50.106	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	305	ALA	0	-0.081	-0.031	52.357	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	306	VAL	0	-0.030	-0.022	48.653	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	307	HIS	0	-0.017	-0.026	47.075	0.000	0.000	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.851	-0.918	47.220	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	309	GLU	-1	-0.899	-0.943	48.126	-0.025	-0.025	0.000	0.000	0.000	0.000
305	A	310	PHE	0	0.036	0.002	40.439	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	311	LEU	0	-0.029	-0.004	42.722	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	312	GLU	-1	-0.907	-0.953	43.203	-0.021	-0.021	0.000	0.000	0.000	0.000
308	A	313	LYS	1	0.823	0.914	43.427	0.026	0.026	0.000	0.000	0.000	0.000
309	A	314	PHE	0	-0.008	-0.002	36.247	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	315	VAL	0	-0.003	-0.013	38.703	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	316	GLU	-1	-0.987	-0.997	39.255	-0.047	-0.047	0.000	0.000	0.000	0.000
312	A	317	ALA	0	0.002	-0.003	37.002	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	318	VAL	0	0.011	-0.008	33.743	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	319	LYS	1	0.808	0.918	34.434	0.022	0.022	0.000	0.000	0.000	0.000
315	A	320	ASN	0	-0.107	-0.046	34.826	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	321	ILE	0	0.032	0.034	29.066	-0.010	-0.010	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.029	-0.015	27.404	0.004	0.004	0.000	0.000	0.000	0.000
318	A	323	THR	0	0.025	0.008	26.299	0.002	0.002	0.000	0.000	0.000	0.000
319	A	324	GLY	0	-0.009	-0.013	24.583	0.000	0.000	0.000	0.000	0.000	0.000
320	A	325	ASP	-1	-0.778	-0.857	18.884	-0.229	-0.229	0.000	0.000	0.000	0.000
321	A	326	PRO	0	0.035	0.024	16.499	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	327	SER	0	-0.023	-0.028	16.483	-0.050	-0.050	0.000	0.000	0.000	0.000
323	A	328	ALA	0	-0.032	-0.004	17.362	-0.047	-0.047	0.000	0.000	0.000	0.000
324	A	329	GLU	-1	-0.902	-0.960	20.978	-0.253	-0.253	0.000	0.000	0.000	0.000
325	A	330	GLY	0	-0.014	-0.017	22.387	0.014	0.014	0.000	0.000	0.000	0.000
326	A	331	THR	0	-0.061	-0.029	22.166	0.024	0.024	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.012	0.003	23.530	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	333	VAL	0	-0.029	-0.010	23.893	0.010	0.010	0.000	0.000	0.000	0.000
329	A	334	GLY	0	0.053	0.010	20.894	-0.017	-0.017	0.000	0.000	0.000	0.000
330	A	335	PRO	0	-0.043	-0.010	18.248	0.013	0.013	0.000	0.000	0.000	0.000
331	A	336	VAL	0	-0.003	-0.009	19.936	0.009	0.009	0.000	0.000	0.000	0.000
332	A	337	ILE	0	-0.001	-0.003	15.416	0.006	0.006	0.000	0.000	0.000	0.000
333	A	338	ASN	0	0.025	-0.002	17.833	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	339	ASP	-1	-0.771	-0.895	20.306	0.148	0.148	0.000	0.000	0.000	0.000
335	A	340	SER	0	-0.033	0.000	23.299	-0.014	-0.014	0.000	0.000	0.000	0.000
336	A	341	GLN	0	-0.023	-0.008	23.179	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	342	LEU	0	0.000	0.013	24.549	-0.018	-0.018	0.000	0.000	0.000	0.000
338	A	343	SER	0	-0.005	-0.029	26.273	-0.012	-0.012	0.000	0.000	0.000	0.000
339	A	344	GLY	0	0.029	0.019	28.484	-0.009	-0.009	0.000	0.000	0.000	0.000
340	A	345	LEU	0	-0.001	-0.005	26.601	-0.011	-0.011	0.000	0.000	0.000	0.000
341	A	346	LYN	0	-0.018	-0.024	28.527	-0.011	-0.011	0.000	0.000	0.000	0.000
342	A	347	GLU	-1	-0.990	-0.986	32.386	0.086	0.086	0.000	0.000	0.000	0.000
343	A	348	LYS	1	0.821	0.892	31.960	-0.083	-0.083	0.000	0.000	0.000	0.000
344	A	349	ILE	0	-0.029	0.006	31.901	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	350	GLU	-1	-0.816	-0.906	35.941	0.030	0.030	0.000	0.000	0.000	0.000
346	A	351	LEU	0	-0.066	-0.041	37.992	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	352	ALA	0	0.089	0.048	38.823	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	353	LYS	1	0.784	0.879	38.280	-0.032	-0.032	0.000	0.000	0.000	0.000
349	A	354	LYS	1	0.839	0.916	39.437	-0.056	-0.056	0.000	0.000	0.000	0.000
350	A	355	GLU	-1	-0.844	-0.913	42.318	0.047	0.047	0.000	0.000	0.000	0.000
351	A	356	GLY	0	-0.046	-0.010	45.084	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	357	ALA	0	-0.007	0.002	42.510	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	358	THR	0	-0.051	-0.028	44.272	0.001	0.001	0.000	0.000	0.000	0.000
354	A	359	VAL	0	-0.032	-0.012	39.822	0.000	0.000	0.000	0.000	0.000	0.000
355	A	360	GLN	0	0.008	0.001	40.596	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	361	VAL	0	-0.047	-0.028	35.545	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	362	GLH	0	-0.007	0.000	34.089	0.006	0.006	0.000	0.000	0.000	0.000
358	A	363	GLY	0	0.011	0.003	33.429	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	364	PRO	0	-0.014	-0.002	30.892	0.007	0.007	0.000	0.000	0.000	0.000
360	A	365	ILE	0	-0.010	-0.013	27.459	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	366	GLU	-1	-0.945	-0.956	26.708	0.006	0.006	0.000	0.000	0.000	0.000
362	A	367	GLY	0	0.038	0.013	23.501	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	368	ARG	1	0.749	0.818	18.927	-0.139	-0.139	0.000	0.000	0.000	0.000
364	A	369	LEU	0	-0.032	0.019	22.884	0.001	0.001	0.000	0.000	0.000	0.000
365	A	370	VAL	0	-0.042	-0.027	24.441	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	371	HIS	0	-0.020	-0.009	27.118	-0.017	-0.017	0.000	0.000	0.000	0.000
367	A	372	PRO	0	0.032	0.015	29.142	0.010	0.010	0.000	0.000	0.000	0.000
368	A	373	HIS	0	-0.051	-0.027	31.411	0.008	0.008	0.000	0.000	0.000	0.000
369	A	374	VAL	0	0.028	0.008	34.126	0.001	0.001	0.000	0.000	0.000	0.000
370	A	375	PHE	0	0.008	0.003	36.619	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	376	SER	0	0.027	-0.016	40.416	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	377	ASP	-1	-0.862	-0.913	43.699	0.007	0.007	0.000	0.000	0.000	0.000
373	A	378	VAL	0	0.006	0.007	41.419	0.002	0.002	0.000	0.000	0.000	0.000
374	A	379	THR	0	-0.004	-0.032	44.739	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	380	SER	0	0.049	0.010	43.808	0.001	0.001	0.000	0.000	0.000	0.000
376	A	381	ASP	-1	-0.906	-0.923	43.783	0.036	0.036	0.000	0.000	0.000	0.000
377	A	382	MET	0	0.011	0.035	42.616	0.003	0.003	0.000	0.000	0.000	0.000
378	A	383	GLU	-1	-0.782	-0.901	36.443	0.069	0.069	0.000	0.000	0.000	0.000
379	A	384	ILE	0	0.017	0.010	35.281	0.002	0.002	0.000	0.000	0.000	0.000
380	A	385	ALA	0	-0.050	-0.018	37.754	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	386	ARG	1	0.791	0.891	39.501	-0.057	-0.057	0.000	0.000	0.000	0.000
382	A	387	GLU	-1	-0.883	-0.915	35.508	0.078	0.078	0.000	0.000	0.000	0.000
383	A	388	GLU	-1	-0.811	-0.878	30.099	0.115	0.115	0.000	0.000	0.000	0.000
384	A	389	ILE	0	-0.029	-0.010	30.319	0.003	0.003	0.000	0.000	0.000	0.000
385	A	390	PHE	0	-0.059	-0.031	25.145	0.008	0.008	0.000	0.000	0.000	0.000
386	A	391	GLY	0	0.064	0.026	25.944	0.013	0.013	0.000	0.000	0.000	0.000
387	A	392	PRO	0	0.019	0.033	26.195	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	393	LEU	0	-0.022	-0.025	28.909	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	394	ILE	0	0.027	0.020	32.361	0.002	0.002	0.000	0.000	0.000	0.000
390	A	395	SER	0	-0.029	-0.028	35.340	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	396	VAL	0	-0.010	-0.009	38.930	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	397	LEU	0	-0.022	-0.012	41.503	0.002	0.002	0.000	0.000	0.000	0.000
393	A	398	LYS	1	0.847	0.918	44.790	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	399	ALA	0	0.025	0.018	48.106	0.002	0.002	0.000	0.000	0.000	0.000
395	A	400	ASP	-1	-0.928	-0.973	49.890	0.008	0.008	0.000	0.000	0.000	0.000
396	A	401	ASP	-1	-0.869	-0.940	52.920	0.006	0.006	0.000	0.000	0.000	0.000
397	A	402	GLU	-1	-0.785	-0.855	51.397	0.000	0.000	0.000	0.000	0.000	0.000
398	A	403	ALA	0	-0.023	-0.022	50.999	0.001	0.001	0.000	0.000	0.000	0.000
399	A	404	HIS	0	0.030	0.018	50.719	0.000	0.000	0.000	0.000	0.000	0.000
400	A	405	ALA	0	0.011	-0.006	47.562	0.002	0.002	0.000	0.000	0.000	0.000
401	A	406	ALA	0	-0.003	-0.002	46.491	0.001	0.001	0.000	0.000	0.000	0.000
402	A	407	GLU	-1	-0.956	-0.970	46.579	0.025	0.025	0.000	0.000	0.000	0.000
403	A	408	LEU	0	0.000	-0.010	45.165	0.003	0.003	0.000	0.000	0.000	0.000
404	A	409	ALA	0	-0.050	-0.015	42.434	0.003	0.003	0.000	0.000	0.000	0.000
405	A	410	ASN	0	-0.014	-0.048	41.853	0.001	0.001	0.000	0.000	0.000	0.000
406	A	411	ALA	0	-0.039	0.007	43.792	0.004	0.004	0.000	0.000	0.000	0.000
407	A	412	SER	0	-0.028	-0.030	38.607	0.001	0.001	0.000	0.000	0.000	0.000
408	A	413	ASP	-1	-0.894	-0.936	38.320	0.061	0.061	0.000	0.000	0.000	0.000
409	A	414	PHE	0	-0.069	-0.025	33.952	0.005	0.005	0.000	0.000	0.000	0.000
410	A	415	GLY	0	0.072	0.057	35.316	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	416	LEU	0	-0.085	-0.052	29.515	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	417	SER	0	-0.078	-0.055	32.750	-0.008	-0.008	0.000	0.000	0.000	0.000
413	A	418	ALA	0	0.094	0.057	35.178	0.003	0.003	0.000	0.000	0.000	0.000
414	A	419	ALA	0	-0.016	0.001	36.478	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	420	VAL	0	0.006	0.008	38.456	0.003	0.003	0.000	0.000	0.000	0.000
416	A	421	TRP	0	0.029	0.020	38.792	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	422	SER	0	-0.025	-0.044	44.054	0.003	0.003	0.000	0.000	0.000	0.000
418	A	423	LYS	1	0.837	0.914	47.224	0.029	0.029	0.000	0.000	0.000	0.000
419	A	424	ASP	-1	-0.840	-0.919	49.532	-0.012	-0.012	0.000	0.000	0.000	0.000
420	A	425	ILE	0	0.000	-0.017	46.455	0.001	0.001	0.000	0.000	0.000	0.000
421	A	426	ASP	-1	-0.907	-0.936	48.954	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	427	ARG	1	0.786	0.842	51.149	0.007	0.007	0.000	0.000	0.000	0.000
423	A	428	ALA	0	0.009	0.008	46.393	0.002	0.002	0.000	0.000	0.000	0.000
424	A	429	ALA	0	-0.001	-0.003	46.635	0.002	0.002	0.000	0.000	0.000	0.000
425	A	430	GLN	0	-0.095	-0.061	47.702	0.004	0.004	0.000	0.000	0.000	0.000
426	A	431	PHE	0	0.011	0.017	45.171	0.002	0.002	0.000	0.000	0.000	0.000
427	A	432	ALA	0	0.026	0.003	43.746	0.003	0.003	0.000	0.000	0.000	0.000
428	A	433	LEU	0	-0.082	-0.046	44.687	0.003	0.003	0.000	0.000	0.000	0.000
429	A	434	GLN	0	-0.082	-0.038	46.940	0.003	0.003	0.000	0.000	0.000	0.000
430	A	435	ILE	0	0.006	0.025	41.305	0.002	0.002	0.000	0.000	0.000	0.000
431	A	436	ASP	-1	-0.880	-0.919	42.675	0.034	0.034	0.000	0.000	0.000	0.000
432	A	437	SER	0	-0.079	-0.055	37.736	0.003	0.003	0.000	0.000	0.000	0.000
433	A	438	GLY	0	-0.021	-0.003	36.937	-0.003	-0.003	0.000	0.000	0.000	0.000
434	A	439	MET	0	-0.084	-0.015	31.752	-0.007	-0.007	0.000	0.000	0.000	0.000
435	A	440	VAL	0	0.044	0.031	37.480	0.001	0.001	0.000	0.000	0.000	0.000
436	A	441	HIS	0	-0.018	-0.044	35.006	-0.009	-0.009	0.000	0.000	0.000	0.000
437	A	442	ILE	0	0.034	0.014	38.679	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	443	ASN	0	-0.064	-0.039	40.952	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	444	ASP	-1	-0.903	-0.927	34.846	-0.049	-0.049	0.000	0.000	0.000	0.000
440	A	465	ARG	1	0.795	0.875	30.045	0.024	0.024	0.000	0.000	0.000	0.000
441	A	466	PHE	0	0.037	0.005	27.547	0.008	0.008	0.000	0.000	0.000	0.000
442	A	467	ASN	0	0.000	-0.006	30.298	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	468	GLY	0	0.054	0.003	30.907	0.008	0.008	0.000	0.000	0.000	0.000
444	A	469	ASP	-1	-0.863	-0.910	31.878	0.006	0.006	0.000	0.000	0.000	0.000
445	A	470	TRP	0	0.046	0.013	33.781	0.006	0.006	0.000	0.000	0.000	0.000
446	A	471	ALA	0	0.051	0.044	29.109	0.009	0.009	0.000	0.000	0.000	0.000
447	A	472	ILE	0	-0.013	-0.021	31.035	0.010	0.010	0.000	0.000	0.000	0.000
448	A	473	GLU	-1	-0.864	-0.885	32.540	0.046	0.046	0.000	0.000	0.000	0.000
449	A	474	GLU	-1	-0.877	-0.936	28.883	0.108	0.108	0.000	0.000	0.000	0.000
450	A	475	PHE	0	0.038	0.013	26.594	0.013	0.013	0.000	0.000	0.000	0.000
451	A	476	THR	0	-0.039	-0.031	30.562	0.004	0.004	0.000	0.000	0.000	0.000
452	A	477	THR	0	-0.023	-0.016	33.673	0.006	0.006	0.000	0.000	0.000	0.000
453	A	478	ASP	-1	-0.838	-0.901	36.742	0.046	0.046	0.000	0.000	0.000	0.000
454	A	479	ARG	1	0.895	0.949	35.118	-0.081	-0.081	0.000	0.000	0.000	0.000
455	A	480	TRP	0	-0.048	-0.020	42.249	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	481	ILE	0	-0.002	-0.003	43.586	0.002	0.002	0.000	0.000	0.000	0.000
457	A	482	GLY	0	-0.014	-0.013	47.630	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	483	ILE	0	0.000	-0.003	51.241	0.000	0.000	0.000	0.000	0.000	0.000
459	A	484	LYS	1	0.890	0.941	52.864	-0.030	-0.030	0.000	0.000	0.000	0.000
460	A	485	ARG	1	0.820	0.905	53.522	-0.025	-0.025	0.000	0.000	0.000	0.000
461	A	486	SER	0	-0.043	-0.051	58.806	0.000	0.000	0.000	0.000	0.000	0.000
462	A	487	ALA	0	0.022	0.001	62.218	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	488	GLU	-1	-0.822	-0.893	62.695	0.024	0.024	0.000	0.000	0.000	0.000
464	A	489	ASN	0	-0.009	-0.003	57.819	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	490	LEU	0	-0.032	0.004	58.781	0.001	0.001	0.000	0.000	0.000	0.000
466	A	491	TYR	0	0.030	0.006	58.997	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	492	PHE	0	-0.020	-0.023	60.504	0.000	0.000	0.000	0.000	0.000	0.000
468	A	493	GLN	0	-0.035	0.007	64.386	-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:6:THR)