FMO DATABASE

FMODB ID: G64L1

Calculation Name: 4GYR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GYR

Chain ID: A

ChEMBL ID:

UniProt ID: Q0BRB0

Base Structure: X-ray

Registration Date: 2023-06-26

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	461
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8521119.998836
FMO2-HF: Nuclear repulsion	8349885.696484
FMO2-HF: Total energy	-171234.302352
FMO2-MP2: Total energy	-171738.249324

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-0.806	1.029	-0.024	-0.762	-1.05	0.002

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.030

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	4	SER	0	0.055	0.043	3.798	-1.335	0.305	-0.022	-0.743	-0.876	0.002
4	A	5	MET	0	-0.024	0.002	6.827	0.420	0.420	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.045	0.013	9.573	0.062	0.062	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.001	-0.005	11.977	0.016	0.016	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.875	-0.929	11.321	-1.062	-1.062	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.010	-0.022	8.732	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.023	-0.020	8.092	-0.143	-0.143	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.014	-0.005	10.594	0.171	0.171	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.027	0.019	8.173	0.122	0.122	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.018	-0.008	4.337	0.128	0.264	-0.001	-0.016	-0.119	0.000
13	A	14	LEU	0	0.001	0.002	7.801	0.298	0.298	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.077	-0.033	11.280	0.066	0.066	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.095	-0.046	6.954	-0.198	-0.198	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.021	-0.007	9.405	0.122	0.122	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.016	0.031	8.702	0.135	0.135	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.016	-0.021	9.510	-0.074	-0.074	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.049	0.017	10.740	0.160	0.160	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.885	-0.936	12.712	0.566	0.566	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.004	0.011	8.152	0.086	0.086	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.036	0.027	8.565	0.339	0.339	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.004	0.003	9.751	0.059	0.059	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.049	-0.038	10.722	-0.097	-0.097	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.759	-0.882	5.271	3.434	3.434	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.001	0.004	8.750	-0.182	-0.182	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.015	-0.052	11.227	-0.138	-0.138	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.810	-0.867	9.786	0.936	0.936	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.709	0.860	4.658	-1.269	-1.210	-0.001	-0.003	-0.055	0.000
30	A	31	ILE	0	0.010	0.007	11.089	-0.133	-0.133	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.099	-0.058	14.777	-0.084	-0.084	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.832	0.896	8.020	-1.249	-1.249	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.027	0.002	13.854	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	35	GLY	0	-0.003	0.005	15.548	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.748	-0.867	19.030	0.011	0.011	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.799	0.865	20.961	-0.084	-0.084	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.022	0.032	23.390	0.007	0.007	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.013	0.009	18.923	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	40	TRP	0	-0.005	-0.022	17.027	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.045	-0.002	23.496	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.003	-0.004	25.528	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.025	0.007	19.188	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.784	0.866	21.522	-0.182	-0.182	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.023	0.024	21.640	0.029	0.029	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.876	0.928	12.657	-0.756	-0.756	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.834	-0.922	19.084	0.333	0.333	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.875	-0.930	21.257	0.152	0.152	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.011	-0.006	17.814	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.000	-0.006	14.931	0.012	0.012	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.022	-0.008	18.277	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.828	-0.896	21.023	0.135	0.135	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.000	0.000	15.786	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.849	0.905	17.889	-0.380	-0.380	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.043	-0.012	19.175	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.011	-0.016	18.998	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.778	-0.894	15.276	0.329	0.329	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.046	-0.005	18.343	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.082	-0.033	21.820	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.016	0.005	21.497	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.053	0.031	19.453	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.019	-0.024	21.516	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.027	-0.011	24.967	0.010	0.010	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.894	0.954	21.755	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.025	-0.018	21.095	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.021	-0.012	18.878	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.004	-0.009	16.446	0.028	0.028	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.046	0.023	15.536	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.020	0.003	14.435	0.043	0.043	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.008	0.026	12.706	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.019	-0.024	16.010	-0.050	-0.050	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.018	0.002	18.491	0.029	0.029	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.011	-0.017	20.651	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.890	0.957	24.431	0.033	0.033	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.681	-0.813	26.831	0.052	0.052	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.025	-0.045	29.072	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.063	-0.021	27.911	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.752	-0.874	29.917	0.036	0.036	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.046	-0.013	25.818	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.041	0.024	29.160	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.020	-0.007	28.610	0.008	0.008	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.054	-0.034	24.589	0.009	0.009	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.054	0.026	29.242	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	CYS	0	-0.089	-0.035	30.640	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.041	0.000	31.742	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.021	0.009	32.645	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.018	-0.015	31.516	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	88	CYS	0	-0.054	-0.017	33.176	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.060	0.037	35.013	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.039	0.029	36.826	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.053	-0.034	37.323	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.066	-0.053	34.533	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.065	-0.042	35.467	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.903	-0.961	34.568	0.062	0.062	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.068	-0.004	32.659	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.898	-0.941	34.405	0.050	0.050	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.767	0.864	34.250	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.795	-0.884	29.102	0.056	0.056	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.028	0.012	31.003	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.012	-0.020	31.285	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.004	-0.002	29.312	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.034	0.017	26.204	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.003	0.001	27.133	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.815	0.881	28.603	0.040	0.040	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.009	0.005	23.539	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.863	0.917	23.692	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.033	0.003	24.434	0.010	0.010	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.031	-0.022	23.715	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.018	-0.021	21.100	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.018	0.038	19.227	0.019	0.019	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.001	-0.018	16.862	0.011	0.011	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.032	0.030	19.100	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.014	0.010	15.784	0.019	0.019	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.024	-0.010	19.688	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.835	0.920	22.566	-0.068	-0.068	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.031	-0.009	21.423	0.012	0.012	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.029	-0.010	24.224	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.053	-0.023	26.513	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.762	-0.884	29.214	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.009	-0.024	32.345	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.005	-0.007	34.970	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.004	0.000	33.693	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.025	0.008	34.664	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.007	0.006	35.053	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.065	-0.020	32.448	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.028	-0.017	31.465	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.038	0.015	28.802	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.001	-0.023	29.787	0.006	0.006	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.809	0.910	32.099	0.020	0.020	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.062	0.014	30.194	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.024	-0.008	32.765	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.017	-0.011	28.689	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.002	0.012	28.687	0.005	0.005	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.017	-0.014	28.723	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.007	0.007	23.481	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.769	0.864	23.228	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.076	-0.013	22.331	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.021	-0.003	17.201	0.012	0.012	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.032	-0.041	17.850	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.796	-0.913	20.793	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.006	0.013	20.338	0.003	0.003	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.820	-0.867	24.445	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.047	-0.022	26.582	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.044	-0.001	26.238	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.029	0.026	24.305	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.035	0.019	25.368	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.028	0.027	28.146	0.010	0.010	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.016	-0.020	29.829	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.019	-0.038	26.579	0.013	0.013	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.037	0.020	25.437	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.059	0.034	22.480	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.032	0.019	20.940	0.016	0.016	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.003	0.043	20.319	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.049	0.021	18.421	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.023	0.016	16.717	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.038	-0.003	14.945	0.020	0.020	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.013	0.002	14.150	-0.061	-0.061	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.007	0.007	13.633	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.008	0.022	10.341	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.079	-0.050	10.344	0.171	0.171	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.035	-0.027	12.887	0.092	0.092	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.015	0.016	13.487	-0.069	-0.069	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.016	-0.015	14.462	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.013	-0.042	18.070	0.042	0.042	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.013	0.005	20.955	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.022	-0.003	24.720	0.012	0.012	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.022	0.018	27.028	0.004	0.004	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.803	-0.889	30.785	-0.066	-0.066	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.044	0.001	32.961	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.003	0.005	35.961	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.099	0.028	33.527	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.034	0.002	30.932	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.024	0.043	27.905	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.739	0.841	27.779	0.062	0.062	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.034	0.012	27.930	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.023	0.003	25.080	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.018	0.000	23.139	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.000	0.014	23.375	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.009	-0.015	24.782	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.002	-0.018	19.626	0.011	0.011	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.008	0.011	17.689	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.042	0.028	17.023	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.033	0.022	20.416	0.019	0.019	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.013	-0.004	22.474	0.010	0.010	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.022	-0.012	24.847	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.802	0.899	27.318	0.079	0.079	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.008	0.003	29.975	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.008	-0.030	32.658	0.007	0.007	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.921	0.961	35.946	0.041	0.041	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.067	0.018	37.498	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.034	-0.007	32.970	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.014	-0.008	29.427	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.078	-0.051	34.072	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.021	-0.025	34.274	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.010	0.006	36.408	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.028	0.010	34.970	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.043	-0.018	32.760	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.014	0.013	34.972	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.039	-0.014	36.462	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.006	-0.009	37.209	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	CYS	0	-0.112	-0.050	39.258	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.918	0.929	40.700	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.080	-0.061	41.408	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.088	-0.068	40.118	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.785	-0.868	36.136	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	206	CYS	0	-0.046	-0.010	33.714	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.049	0.023	28.949	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.036	-0.026	27.278	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.008	-0.004	22.549	0.010	0.010	0.000	0.000	0.000	0.000
209	A	210	PHE	0	-0.025	0.005	21.005	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.014	-0.003	18.725	0.012	0.012	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.075	0.046	15.066	0.006	0.006	0.000	0.000	0.000	0.000
212	A	213	SER	0	0.066	0.027	16.986	0.007	0.007	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.059	0.022	19.412	0.035	0.035	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.018	0.024	20.292	0.033	0.033	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.799	-0.917	15.462	-0.471	-0.471	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.037	0.006	20.378	0.033	0.033	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.069	-0.056	22.779	0.035	0.035	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.029	-0.010	20.950	0.025	0.025	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.056	0.021	19.414	0.023	0.023	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.875	0.937	23.893	0.128	0.128	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.834	0.896	26.847	0.147	0.147	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.016	0.007	23.781	0.010	0.010	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.025	0.020	27.543	0.014	0.014	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.806	-0.872	29.240	-0.074	-0.074	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.057	-0.048	32.194	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.040	-0.014	35.501	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.736	-0.844	37.561	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.005	-0.001	39.622	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.023	-0.003	41.103	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.802	-0.891	38.918	-0.018	-0.018	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.020	-0.011	41.705	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.011	-0.007	41.723	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.023	0.012	38.850	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.735	0.817	39.917	0.045	0.045	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.008	-0.002	39.587	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.056	-0.053	35.795	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	GLN	0	-0.049	0.002	38.841	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.850	0.895	33.236	0.080	0.080	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.949	1.008	38.696	0.067	0.067	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.928	0.955	33.833	0.104	0.104	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.007	-0.001	35.759	0.005	0.005	0.000	0.000	0.000	0.000
242	A	243	PRO	0	0.013	0.027	38.472	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.023	-0.044	34.485	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.047	0.035	37.107	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.032	0.013	39.790	0.006	0.006	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.086	-0.028	35.873	0.004	0.004	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.849	0.909	39.993	0.072	0.072	0.000	0.000	0.000	0.000
248	A	249	VAL	0	-0.005	-0.026	36.377	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.005	-0.001	39.548	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	VAL	0	0.003	0.009	38.314	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.004	-0.011	40.137	0.005	0.005	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.862	0.918	43.167	0.050	0.050	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.034	0.018	42.400	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.807	-0.894	45.199	-0.053	-0.053	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.131	-0.066	45.566	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.839	0.905	40.373	0.075	0.075	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.812	-0.876	41.595	-0.054	-0.054	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.014	-0.025	35.291	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.081	-0.050	38.375	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.022	0.011	40.412	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	ASN	0	-0.012	0.000	32.891	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.037	0.011	36.709	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.051	0.040	32.692	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	265	TYR	0	0.027	-0.016	28.074	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.064	-0.019	33.554	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.017	-0.018	34.885	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.021	-0.009	28.445	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.020	-0.037	32.097	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.080	-0.051	34.035	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.864	0.913	26.085	0.191	0.191	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.022	-0.015	31.232	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.032	-0.032	32.194	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.857	-0.913	34.094	-0.110	-0.110	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.869	-0.905	29.360	-0.185	-0.185	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.048	-0.020	31.821	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.030	0.018	33.634	0.003	0.003	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.096	-0.025	32.221	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.016	-0.020	30.054	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.923	-0.950	33.933	-0.112	-0.112	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.061	-0.039	35.008	0.002	0.002	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.904	-0.935	36.984	-0.081	-0.081	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.016	-0.001	38.213	0.001	0.001	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.011	-0.009	41.617	0.005	0.005	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.839	-0.891	43.273	-0.072	-0.072	0.000	0.000	0.000	0.000
285	A	286	ILE	0	-0.038	-0.027	43.400	0.004	0.004	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.840	-0.905	46.603	-0.048	-0.048	0.000	0.000	0.000	0.000
287	A	288	PHE	0	0.072	-0.005	40.810	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.014	0.007	45.705	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	PRO	0	0.023	0.018	47.935	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	PHE	0	0.015	0.013	42.864	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.875	0.916	43.876	0.046	0.046	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.817	-0.914	44.872	-0.038	-0.038	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.049	0.036	45.690	0.003	0.003	0.000	0.000	0.000	0.000
294	A	295	ALA	0	-0.013	-0.021	41.855	0.002	0.002	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.816	0.903	43.441	0.039	0.039	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.005	0.019	45.754	0.002	0.002	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.038	0.002	39.703	0.002	0.002	0.000	0.000	0.000	0.000
298	A	299	TYR	0	-0.017	-0.024	38.217	0.003	0.003	0.000	0.000	0.000	0.000
299	A	300	GLY	0	-0.029	-0.002	44.820	0.002	0.002	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.039	0.006	47.754	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	PRO	0	-0.012	0.001	48.977	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	TRP	0	0.045	0.014	44.956	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.033	0.003	43.969	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	ALA	0	0.040	0.006	45.530	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.828	-0.880	44.180	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.920	0.938	37.615	0.021	0.021	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.040	-0.020	43.517	0.003	0.003	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.867	-0.897	45.958	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	ALA	0	-0.018	0.007	41.798	0.002	0.002	0.000	0.000	0.000	0.000
310	A	311	VAL	0	0.008	0.004	40.957	0.003	0.003	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.023	0.009	43.774	0.002	0.002	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.852	-0.906	47.045	0.012	0.012	0.000	0.000	0.000	0.000
313	A	314	HIS	0	0.048	0.000	42.449	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.047	-0.005	45.567	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	SER	0	-0.037	-0.022	47.358	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	ARG	1	0.770	0.871	46.304	-0.017	-0.017	0.000	0.000	0.000	0.000
317	A	318	ALA	0	-0.019	-0.023	45.616	0.002	0.002	0.000	0.000	0.000	0.000
318	A	319	PRO	0	0.064	0.037	45.519	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.876	-0.936	45.796	0.014	0.014	0.000	0.000	0.000	0.000
320	A	321	SER	0	-0.060	-0.024	41.756	0.001	0.001	0.000	0.000	0.000	0.000
321	A	322	PHE	0	-0.016	-0.010	40.468	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.774	-0.895	37.322	0.004	0.004	0.000	0.000	0.000	0.000
323	A	324	PRO	0	0.018	-0.001	39.636	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.001	0.013	39.428	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	326	VAL	0	0.026	0.014	37.810	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	327	ARG	1	0.794	0.894	41.034	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	328	SER	0	-0.059	-0.038	44.169	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	329	ILE	0	-0.045	-0.023	41.275	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	330	VAL	0	0.020	0.006	43.221	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.861	-0.931	46.066	0.003	0.003	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.020	-0.008	48.783	0.000	0.000	0.000	0.000	0.000	0.000
332	A	333	ALA	0	0.007	0.003	48.152	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.860	0.925	50.272	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	335	THR	0	-0.099	-0.046	52.984	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.025	0.015	50.592	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	337	SER	0	0.000	-0.022	54.720	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.058	0.003	56.035	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	VAL	0	-0.004	0.007	57.142	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.749	-0.846	55.513	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	341	ALA	0	0.020	0.000	52.879	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	342	PHE	0	-0.027	-0.018	53.564	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	ARG	1	0.844	0.912	55.917	0.016	0.016	0.000	0.000	0.000	0.000
343	A	344	GLY	0	0.065	0.031	52.377	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	GLN	0	-0.023	-0.024	51.087	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	346	TYR	0	-0.042	-0.017	52.766	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.902	-0.948	52.837	-0.027	-0.027	0.000	0.000	0.000	0.000
347	A	348	LEU	0	0.009	0.015	46.805	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	349	ALA	0	-0.001	0.018	50.681	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	350	ALA	0	-0.002	-0.001	52.941	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	LEU	0	0.022	0.003	49.390	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	352	THR	0	0.007	-0.009	48.481	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	353	GLN	0	-0.056	-0.013	49.961	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	354	GLN	0	-0.011	-0.018	51.696	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	355	ALA	0	0.004	0.006	46.538	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	356	ASN	0	-0.023	-0.036	47.996	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	357	ALA	0	-0.015	0.009	49.414	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	358	GLN	0	0.042	0.012	46.874	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	359	TRP	0	-0.017	-0.006	39.952	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.002	0.013	46.314	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	361	ARG	1	0.768	0.881	47.768	0.059	0.059	0.000	0.000	0.000	0.000
361	A	362	MET	0	-0.026	0.018	42.290	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	363	ASP	-1	-0.811	-0.875	40.622	-0.078	-0.078	0.000	0.000	0.000	0.000
363	A	364	ILE	0	-0.057	-0.035	34.253	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	365	LEU	0	-0.002	-0.008	37.765	0.002	0.002	0.000	0.000	0.000	0.000
365	A	366	LEU	0	0.032	0.039	33.148	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	367	LEU	0	-0.016	-0.008	34.685	0.007	0.007	0.000	0.000	0.000	0.000
367	A	368	PRO	0	0.041	0.025	33.127	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	369	THR	0	-0.059	-0.032	29.143	0.005	0.005	0.000	0.000	0.000	0.000
369	A	370	ALA	0	0.009	-0.010	31.576	0.009	0.009	0.000	0.000	0.000	0.000
370	A	371	PRO	0	-0.041	0.009	33.244	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	372	THR	0	-0.009	-0.014	33.688	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	373	ILE	0	0.019	0.023	27.304	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	374	HIS	0	-0.009	0.004	31.807	0.002	0.002	0.000	0.000	0.000	0.000
374	A	375	LYS	1	0.902	0.929	30.850	0.040	0.040	0.000	0.000	0.000	0.000
375	A	376	VAL	0	0.016	-0.012	28.966	0.002	0.002	0.000	0.000	0.000	0.000
376	A	377	GLU	-1	-0.835	-0.934	32.031	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	378	ALA	0	-0.033	-0.005	35.078	0.001	0.001	0.000	0.000	0.000	0.000
378	A	379	VAL	0	-0.011	-0.013	34.151	0.000	0.000	0.000	0.000	0.000	0.000
379	A	380	MET	0	-0.049	-0.010	33.278	0.003	0.003	0.000	0.000	0.000	0.000
380	A	381	ALA	0	-0.016	-0.010	37.627	0.003	0.003	0.000	0.000	0.000	0.000
381	A	382	ASP	-1	-0.819	-0.893	39.766	-0.024	-0.024	0.000	0.000	0.000	0.000
382	A	383	PRO	0	0.046	0.030	38.567	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	384	VAL	0	0.009	0.003	39.257	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	385	ARG	1	0.922	0.944	41.085	0.028	0.028	0.000	0.000	0.000	0.000
385	A	386	LEU	0	-0.009	-0.001	37.298	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	387	ASN	0	0.042	0.012	36.330	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	388	SER	0	-0.042	-0.035	37.291	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	389	GLN	0	-0.025	-0.001	38.230	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	390	LEU	0	-0.006	-0.008	32.519	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	391	GLY	0	0.032	0.014	35.458	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	392	HIS	0	-0.081	-0.037	37.732	0.004	0.004	0.000	0.000	0.000	0.000
392	A	393	TYR	0	0.022	-0.011	36.348	0.001	0.001	0.000	0.000	0.000	0.000
393	A	394	THR	0	0.012	0.006	33.552	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	395	ASN	0	0.061	0.022	36.813	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	396	PHE	0	0.054	0.030	39.285	0.003	0.003	0.000	0.000	0.000	0.000
396	A	397	VAL	0	-0.010	-0.003	35.787	0.001	0.001	0.000	0.000	0.000	0.000
397	A	398	ASN	0	0.051	0.022	35.933	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	399	LEU	0	-0.009	0.010	39.802	0.002	0.002	0.000	0.000	0.000	0.000
399	A	400	LEU	0	-0.008	-0.003	42.558	0.002	0.002	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.846	-0.887	41.425	-0.050	-0.050	0.000	0.000	0.000	0.000
401	A	402	CYS	0	-0.073	-0.032	39.039	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	403	ALA	0	-0.023	-0.005	34.799	0.002	0.002	0.000	0.000	0.000	0.000
403	A	404	ALA	0	0.013	-0.009	33.045	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	405	ILE	0	-0.005	-0.007	27.227	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	406	ALA	0	-0.029	-0.001	27.068	0.002	0.002	0.000	0.000	0.000	0.000
406	A	407	VAL	0	0.015	0.015	24.580	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	408	PRO	0	0.013	0.014	20.779	0.024	0.024	0.000	0.000	0.000	0.000
408	A	409	ALA	0	-0.010	-0.013	23.916	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.028	0.032	24.500	0.006	0.006	0.000	0.000	0.000	0.000
410	A	411	PHE	0	-0.032	-0.011	19.998	0.004	0.004	0.000	0.000	0.000	0.000
411	A	412	ILE	0	-0.038	-0.011	25.650	0.007	0.007	0.000	0.000	0.000	0.000
412	A	413	GLU	-1	-0.892	-0.947	26.895	-0.128	-0.128	0.000	0.000	0.000	0.000
413	A	414	THR	0	-0.065	-0.037	27.601	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	415	GLY	0	0.022	0.018	23.975	0.002	0.002	0.000	0.000	0.000	0.000
415	A	416	LEU	0	-0.023	-0.009	23.186	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	417	PRO	0	0.019	0.017	22.690	0.000	0.000	0.000	0.000	0.000	0.000
417	A	418	PHE	0	0.021	-0.002	24.793	0.023	0.023	0.000	0.000	0.000	0.000
418	A	419	GLY	0	0.029	0.025	26.872	-0.016	-0.016	0.000	0.000	0.000	0.000
419	A	420	VAL	0	0.006	0.013	27.499	0.016	0.016	0.000	0.000	0.000	0.000
420	A	421	THR	0	-0.022	-0.025	29.113	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	422	LEU	0	-0.003	0.004	30.065	0.006	0.006	0.000	0.000	0.000	0.000
422	A	423	VAL	0	-0.006	-0.016	33.106	0.001	0.001	0.000	0.000	0.000	0.000
423	A	424	GLY	0	0.073	0.008	35.967	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	425	PRO	0	0.015	0.020	37.877	0.004	0.004	0.000	0.000	0.000	0.000
425	A	426	ALA	0	0.055	0.032	38.769	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	427	PHE	0	-0.005	-0.035	37.482	0.000	0.000	0.000	0.000	0.000	0.000
427	A	428	SER	0	-0.002	0.004	36.430	0.000	0.000	0.000	0.000	0.000	0.000
428	A	429	ASP	-1	-0.769	-0.880	32.363	-0.093	-0.093	0.000	0.000	0.000	0.000
429	A	430	ASP	-1	-0.810	-0.896	31.093	-0.124	-0.124	0.000	0.000	0.000	0.000
430	A	431	SER	0	-0.012	-0.004	31.214	-0.007	-0.007	0.000	0.000	0.000	0.000
431	A	432	MET	0	-0.036	0.014	32.697	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	433	ALA	0	-0.002	-0.001	27.870	-0.007	-0.007	0.000	0.000	0.000	0.000
433	A	434	LEU	0	0.031	0.022	27.907	-0.015	-0.015	0.000	0.000	0.000	0.000
434	A	435	ILE	0	0.015	0.009	28.404	-0.014	-0.014	0.000	0.000	0.000	0.000
435	A	436	ALA	0	0.006	-0.005	27.901	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	437	ASP	-1	-0.824	-0.911	22.707	-0.322	-0.322	0.000	0.000	0.000	0.000
437	A	438	ARG	1	0.886	0.923	24.857	0.158	0.158	0.000	0.000	0.000	0.000
438	A	439	LEU	0	0.026	0.023	27.119	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	440	HIS	0	0.034	0.014	19.722	0.009	0.009	0.000	0.000	0.000	0.000
440	A	441	ARG	1	0.795	0.878	18.347	0.404	0.404	0.000	0.000	0.000	0.000
441	A	442	ARG	1	0.791	0.888	23.110	0.190	0.190	0.000	0.000	0.000	0.000
442	A	443	LEU	0	-0.052	-0.012	25.428	0.008	0.008	0.000	0.000	0.000	0.000
443	A	444	GLU	-1	-0.795	-0.879	20.276	-0.304	-0.304	0.000	0.000	0.000	0.000
444	A	445	PRO	0	0.031	0.035	19.458	-0.011	-0.011	0.000	0.000	0.000	0.000
445	A	446	GLY	0	0.002	-0.006	16.375	-0.061	-0.061	0.000	0.000	0.000	0.000
446	A	447	TYR	0	-0.045	-0.029	11.562	0.040	0.040	0.000	0.000	0.000	0.000
447	A	448	GLY	0	0.003	-0.016	14.706	-0.064	-0.064	0.000	0.000	0.000	0.000
448	A	449	GLN	0	0.033	-0.002	12.372	0.064	0.064	0.000	0.000	0.000	0.000
449	A	450	ASP	-1	-0.922	-0.958	10.726	-0.506	-0.506	0.000	0.000	0.000	0.000
450	A	451	ARG	1	0.752	0.860	13.570	0.270	0.270	0.000	0.000	0.000	0.000
451	A	452	ALA	0	0.015	0.027	10.662	-0.053	-0.053	0.000	0.000	0.000	0.000
452	A	453	SER	0	0.026	-0.005	11.269	0.170	0.170	0.000	0.000	0.000	0.000
453	A	454	LEU	0	-0.010	-0.004	12.741	-0.038	-0.038	0.000	0.000	0.000	0.000
454	A	455	PRO	0	-0.062	-0.002	13.095	-0.017	-0.017	0.000	0.000	0.000	0.000
455	A	456	ASP	-1	-0.861	-0.919	14.379	-0.392	-0.392	0.000	0.000	0.000	0.000
456	A	457	PRO	0	-0.081	-0.059	15.976	-0.017	-0.017	0.000	0.000	0.000	0.000
457	A	458	VAL	0	0.018	0.002	19.212	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	459	LEU	0	-0.094	-0.044	21.774	0.025	0.025	0.000	0.000	0.000	0.000
459	A	460	GLU	-1	-0.918	-0.959	25.155	-0.211	-0.211	0.000	0.000	0.000	0.000
460	A	461	GLU	-1	-0.859	-0.920	28.009	-0.150	-0.150	0.000	0.000	0.000	0.000
461	A	462	THR	0	-0.042	-0.016	31.402	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)