FMO DATABASE

FMODB ID: 8568Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8536017.471754
FMO2-HF: Nuclear repulsion	8364781.469499
FMO2-HF: Total energy	-171236.002255
FMO2-MP2: Total energy	-171739.724498

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.
-0.149	1.361	-0.01	-0.506	-0.993	0.001

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 : -0.006 / q_NPA : -0.020

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	0.060	0.042	3.859	-0.122	1.089	-0.007	-0.489	-0.715	0.001
4	A	5	MET	0	-0.030	-0.008	6.471	0.441	0.441	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.047	0.018	9.196	0.064	0.064	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.024	-0.019	11.733	0.015	0.015	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.833	-0.917	11.133	-1.197	-1.197	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.005	-0.001	8.488	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.004	-0.012	7.917	-0.181	-0.181	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.020	-0.003	10.222	0.126	0.126	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.002	-0.002	8.089	0.105	0.105	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.028	-0.006	4.718	0.142	0.256	-0.001	-0.011	-0.102	0.000
13	A	14	LEU	0	0.004	0.000	7.514	0.299	0.299	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.055	-0.019	11.195	0.088	0.088	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.091	-0.042	6.309	-0.311	-0.311	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.027	-0.009	9.528	0.145	0.145	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.002	0.011	8.462	0.156	0.156	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.010	-0.017	9.349	-0.080	-0.080	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.033	0.007	10.682	0.156	0.156	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.867	-0.934	12.791	0.576	0.576	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.009	0.008	8.016	0.125	0.125	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.017	0.014	8.676	0.412	0.412	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.003	-0.003	9.669	0.086	0.086	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.054	-0.038	10.490	-0.086	-0.086	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.741	-0.848	5.446	3.792	3.902	-0.001	-0.001	-0.108	0.000
26	A	27	ALA	0	0.012	0.015	8.539	-0.182	-0.182	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.007	-0.033	11.178	-0.136	-0.136	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.773	-0.840	10.061	0.974	0.974	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.688	0.851	4.529	-1.901	-1.826	-0.001	-0.005	-0.068	0.000
30	A	31	ILE	0	-0.009	-0.004	11.265	-0.142	-0.142	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.087	-0.057	14.934	-0.088	-0.088	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.785	0.846	7.554	-1.629	-1.629	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.006	0.007	13.558	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.009	0.017	15.425	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.791	-0.901	18.912	0.055	0.055	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.820	0.889	20.949	-0.134	-0.134	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.049	0.040	23.601	0.006	0.006	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.003	0.005	18.911	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	40	TRP	0	0.001	-0.017	17.036	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.042	-0.002	23.507	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.010	-0.003	25.632	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.015	0.012	19.245	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.796	0.873	21.686	-0.197	-0.197	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.020	0.017	21.703	0.035	0.035	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.834	0.892	12.580	-0.823	-0.823	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.802	-0.892	18.779	0.362	0.362	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.863	-0.907	20.827	0.169	0.169	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.010	0.005	17.874	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.005	-0.004	14.720	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.020	-0.004	18.020	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.812	-0.884	20.832	0.135	0.135	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.007	-0.007	15.697	-0.025	-0.025	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.814	0.878	17.809	-0.388	-0.388	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.028	-0.004	18.992	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.011	-0.004	18.936	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.756	-0.879	15.084	0.313	0.313	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.045	-0.008	18.071	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.081	-0.037	21.336	-0.026	-0.026	0.000	0.000	0.000	0.000
59	A	60	PRO	0	-0.026	-0.026	21.311	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.081	0.044	19.348	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.034	-0.030	21.408	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.014	-0.003	24.878	0.012	0.012	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.853	0.934	21.707	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.006	-0.013	20.722	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.005	0.000	18.571	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.037	-0.024	16.537	0.033	0.033	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.038	0.019	15.464	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.034	-0.014	14.649	0.052	0.052	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.010	0.023	12.182	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.014	-0.022	15.518	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.028	0.011	18.213	0.037	0.037	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.006	-0.006	20.501	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.866	0.946	24.302	0.021	0.021	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.719	-0.850	26.645	0.065	0.065	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.019	-0.023	29.142	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.039	-0.005	27.845	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.744	-0.862	29.951	0.043	0.043	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.030	-0.035	25.716	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.030	0.025	29.116	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.013	-0.008	28.449	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.042	-0.014	24.380	0.014	0.014	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.035	0.016	28.860	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	84	CYS	0	-0.073	-0.036	30.348	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.022	0.003	32.019	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.002	0.000	32.815	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.025	0.013	31.396	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	CYS	0	-0.069	-0.027	33.048	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.052	0.021	35.036	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.022	0.018	36.894	0.002	0.002	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.023	-0.007	37.486	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.068	-0.050	34.337	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.053	-0.034	35.454	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.915	-0.972	34.070	0.072	0.072	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.065	-0.007	32.652	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.904	-0.954	33.963	0.053	0.053	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.766	0.859	33.807	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.758	-0.857	28.748	0.063	0.063	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.013	0.012	30.595	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	100	THR	0	-0.055	-0.044	31.051	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.001	-0.004	28.907	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.026	0.018	25.821	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.025	0.015	26.725	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.801	0.879	28.255	0.048	0.048	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.005	0.008	23.116	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.842	0.898	23.459	-0.092	-0.092	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.038	-0.003	24.311	0.005	0.005	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.011	-0.015	23.939	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.008	-0.019	21.048	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.014	0.038	19.041	0.020	0.020	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.003	-0.008	16.821	0.010	0.010	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.016	0.017	18.713	0.008	0.008	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.007	0.012	15.470	0.022	0.022	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.030	-0.005	19.399	0.011	0.011	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.759	0.891	22.448	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.017	-0.013	21.188	0.015	0.015	0.000	0.000	0.000	0.000
116	A	117	ASN	0	0.005	0.014	24.136	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.059	-0.034	26.415	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.748	-0.869	29.206	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.012	-0.008	32.437	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.019	-0.001	34.951	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.025	0.021	33.348	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.038	-0.006	34.331	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.000	-0.002	34.813	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.064	-0.018	32.430	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.022	-0.018	31.087	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.014	-0.007	28.560	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.013	-0.008	29.559	0.007	0.007	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.792	0.902	31.817	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.060	-0.008	30.322	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.035	-0.011	32.874	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.005	0.001	28.648	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.006	0.015	28.672	0.008	0.008	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.004	-0.012	28.695	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.043	-0.010	23.272	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.756	0.846	23.128	-0.033	-0.033	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.064	-0.003	22.414	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.018	-0.001	17.107	0.011	0.011	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.025	-0.029	17.934	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.800	-0.912	20.640	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.011	0.001	19.996	0.009	0.009	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.802	-0.865	24.254	0.006	0.006	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.084	-0.042	26.314	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.057	-0.023	26.396	0.007	0.007	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.024	0.023	24.072	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.012	0.008	25.133	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.047	0.016	27.418	0.010	0.010	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.034	-0.027	29.429	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.010	-0.026	26.330	0.013	0.013	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.040	0.029	25.111	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.033	0.021	22.573	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.021	-0.017	20.895	0.015	0.015	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.008	0.040	20.018	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.039	0.018	18.377	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.022	0.008	16.550	0.004	0.004	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.034	-0.001	14.776	0.027	0.027	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.010	-0.001	13.937	-0.056	-0.056	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.024	0.019	13.381	-0.060	-0.060	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.000	0.012	9.959	0.062	0.062	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.049	-0.028	9.822	0.205	0.205	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.029	-0.022	12.392	0.104	0.104	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.012	0.015	12.910	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.006	-0.016	13.963	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.009	-0.033	17.657	0.044	0.044	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.002	0.011	20.616	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.024	-0.001	24.421	0.014	0.014	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.013	0.025	26.991	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.769	-0.864	30.654	-0.060	-0.060	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.044	-0.008	32.649	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.008	0.014	35.542	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.090	0.024	33.119	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.026	0.021	30.593	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.030	0.030	27.722	0.006	0.006	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.737	0.845	27.257	0.057	0.057	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.038	0.009	27.089	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.034	-0.003	24.847	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.007	0.016	22.576	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.032	0.020	22.582	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.003	-0.016	24.044	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.012	-0.025	19.485	0.016	0.016	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.022	-0.002	17.188	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.005	0.007	16.527	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.018	0.013	19.988	0.020	0.020	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.008	-0.006	22.046	0.012	0.012	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.031	-0.009	24.298	0.004	0.004	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.788	0.889	26.861	0.079	0.079	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.009	0.001	29.542	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	THR	0	0.001	-0.026	32.321	0.007	0.007	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.893	0.939	35.859	0.039	0.039	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.063	0.034	37.021	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.056	-0.014	32.854	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.016	-0.015	29.024	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.078	-0.053	33.655	0.003	0.003	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.006	-0.030	34.008	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.006	0.005	36.121	0.007	0.007	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.035	0.019	34.545	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.022	-0.015	32.520	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.018	0.019	34.825	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.029	-0.011	36.100	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.002	-0.007	37.380	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	CYS	0	-0.094	-0.044	39.216	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.912	0.927	40.472	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.059	-0.047	41.465	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.095	-0.065	39.905	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.781	-0.871	35.911	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	206	CYS	0	-0.062	0.000	33.031	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.072	0.025	28.690	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.047	-0.032	27.085	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.016	-0.007	22.175	0.012	0.012	0.000	0.000	0.000	0.000
209	A	210	PHE	0	-0.021	0.001	20.649	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.010	-0.011	18.070	0.012	0.012	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.068	0.046	14.461	0.012	0.012	0.000	0.000	0.000	0.000
212	A	213	SER	0	0.056	0.019	16.428	0.018	0.018	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.028	0.007	18.970	0.034	0.034	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.024	0.040	20.105	0.036	0.036	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.766	-0.897	15.029	-0.523	-0.523	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.032	0.007	19.831	0.040	0.040	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.060	-0.047	22.267	0.040	0.040	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.032	-0.009	20.483	0.027	0.027	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.038	0.011	19.059	0.025	0.025	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.847	0.913	23.452	0.137	0.137	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.841	0.885	26.609	0.164	0.164	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.007	0.015	23.272	0.012	0.012	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.001	0.010	27.298	0.015	0.015	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.821	-0.875	29.108	-0.082	-0.082	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.034	-0.020	32.001	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.024	-0.005	35.443	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.732	-0.848	37.311	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.001	-0.004	39.383	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.034	-0.006	40.393	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.785	-0.874	38.759	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.038	-0.029	41.630	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.008	0.003	41.270	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.045	0.006	38.274	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.757	0.817	39.525	0.046	0.046	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.021	-0.005	39.364	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.030	-0.045	35.624	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	GLN	0	-0.044	0.004	38.685	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.865	0.917	32.802	0.092	0.092	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.932	0.999	38.671	0.071	0.071	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.891	0.935	33.532	0.117	0.117	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.015	-0.010	35.636	0.006	0.006	0.000	0.000	0.000	0.000
242	A	243	PRO	0	0.026	0.025	38.212	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.029	-0.050	34.800	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.030	0.031	36.240	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.007	0.002	39.078	0.006	0.006	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.082	-0.028	35.274	0.005	0.005	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.826	0.887	39.363	0.075	0.075	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.015	-0.005	36.084	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.028	0.008	39.013	0.003	0.003	0.000	0.000	0.000	0.000
250	A	251	VAL	0	0.013	0.005	38.132	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	252	PRO	0	0.009	0.003	39.917	0.005	0.005	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.830	0.889	42.887	0.048	0.048	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.047	0.036	42.434	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.853	-0.902	45.188	-0.050	-0.050	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.082	-0.052	44.950	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.797	0.886	40.337	0.073	0.073	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.792	-0.876	41.137	-0.048	-0.048	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.011	-0.010	35.058	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.083	-0.048	38.095	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.014	0.013	40.368	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	ASN	0	-0.026	-0.006	32.516	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.027	-0.010	36.402	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.031	0.030	32.118	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	265	TYR	0	0.019	-0.023	27.633	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.029	-0.003	33.155	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.008	-0.007	34.466	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.019	-0.002	28.300	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.013	-0.023	31.800	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.096	-0.056	33.906	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.843	0.885	25.916	0.188	0.188	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.012	-0.015	30.863	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.017	-0.017	31.824	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.854	-0.924	34.220	-0.111	-0.111	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.840	-0.894	28.905	-0.189	-0.189	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.035	-0.002	32.005	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.010	-0.001	33.231	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.099	-0.044	31.836	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.007	-0.003	29.765	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.852	-0.920	33.568	-0.114	-0.114	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.022	-0.027	34.978	0.000	0.000	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.922	-0.948	37.075	-0.082	-0.082	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.012	0.001	37.538	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.020	-0.005	41.125	0.005	0.005	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.815	-0.889	43.192	-0.069	-0.069	0.000	0.000	0.000	0.000
285	A	286	ILE	0	-0.058	-0.036	42.927	0.004	0.004	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.803	-0.895	46.107	-0.047	-0.047	0.000	0.000	0.000	0.000
287	A	288	PHE	0	0.068	0.003	40.385	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.037	0.002	45.227	0.001	0.001	0.000	0.000	0.000	0.000
289	A	290	PRO	0	0.026	0.013	47.595	0.002	0.002	0.000	0.000	0.000	0.000
290	A	291	PHE	0	0.031	0.016	42.471	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.874	0.910	43.426	0.042	0.042	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.815	-0.890	44.432	-0.034	-0.034	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.033	0.016	45.049	0.003	0.003	0.000	0.000	0.000	0.000
294	A	295	ALA	0	-0.019	-0.019	41.263	0.002	0.002	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.841	0.916	42.727	0.035	0.035	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.013	0.010	45.320	0.003	0.003	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.015	0.004	39.158	0.002	0.002	0.000	0.000	0.000	0.000
298	A	299	TYR	0	-0.025	-0.021	37.862	0.004	0.004	0.000	0.000	0.000	0.000
299	A	300	GLY	0	-0.017	0.006	44.722	0.002	0.002	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.006	-0.009	47.709	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.013	0.017	48.376	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	TRP	0	0.017	0.006	44.349	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	VAL	0	0.026	0.021	43.963	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	ALA	0	0.018	0.002	45.319	0.003	0.003	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.817	-0.884	44.039	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.880	0.925	37.217	0.014	0.014	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.011	-0.009	43.426	0.003	0.003	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.880	-0.902	45.703	0.002	0.002	0.000	0.000	0.000	0.000
309	A	310	ALA	0	0.002	0.010	41.395	0.002	0.002	0.000	0.000	0.000	0.000
310	A	311	VAL	0	-0.009	0.002	40.797	0.003	0.003	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.017	0.003	43.811	0.002	0.002	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.850	-0.896	47.048	0.020	0.020	0.000	0.000	0.000	0.000
313	A	314	HIS	0	0.059	0.003	42.709	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.056	-0.017	45.145	0.002	0.002	0.000	0.000	0.000	0.000
315	A	316	SER	0	-0.045	-0.019	47.049	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	317	ARG	1	0.743	0.849	46.541	-0.023	-0.023	0.000	0.000	0.000	0.000
317	A	318	ALA	0	0.002	-0.009	45.222	0.002	0.002	0.000	0.000	0.000	0.000
318	A	319	PRO	0	0.044	0.024	45.241	0.001	0.001	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.852	-0.929	45.249	0.024	0.024	0.000	0.000	0.000	0.000
320	A	321	SER	0	-0.034	-0.012	41.042	0.002	0.002	0.000	0.000	0.000	0.000
321	A	322	PHE	0	-0.016	-0.002	40.030	0.002	0.002	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.770	-0.898	37.355	0.016	0.016	0.000	0.000	0.000	0.000
323	A	324	PRO	0	0.016	-0.005	39.456	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	325	VAL	0	-0.014	0.010	38.918	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	326	VAL	0	-0.001	-0.006	37.631	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	327	ARG	1	0.806	0.906	40.882	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	328	SER	0	-0.033	-0.018	44.067	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	329	ILE	0	-0.020	0.001	41.176	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	330	VAL	0	0.009	0.001	42.954	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.845	-0.930	45.867	0.011	0.011	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.028	-0.018	48.494	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	333	ALA	0	-0.007	-0.001	47.658	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.833	0.906	49.767	-0.009	-0.009	0.000	0.000	0.000	0.000
334	A	335	THR	0	-0.082	-0.040	52.570	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.036	0.008	50.040	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	337	SER	0	0.001	-0.031	54.351	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.041	-0.004	55.678	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	VAL	0	0.005	0.005	56.871	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.758	-0.836	54.894	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	341	ALA	0	0.023	0.007	52.565	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	342	PHE	0	-0.027	-0.005	53.023	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	ARG	1	0.825	0.906	55.545	0.013	0.013	0.000	0.000	0.000	0.000
343	A	344	GLY	0	0.094	0.041	51.920	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	345	GLN	0	-0.030	-0.023	50.968	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	346	TYR	0	-0.024	-0.014	52.475	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.910	-0.961	52.656	-0.023	-0.023	0.000	0.000	0.000	0.000
347	A	348	LEU	0	0.023	0.014	46.343	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	349	ALA	0	-0.011	0.014	50.215	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	350	ALA	0	-0.014	-0.011	52.544	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	351	LEU	0	0.015	0.006	48.886	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	352	THR	0	-0.006	-0.020	47.981	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	353	GLN	0	-0.054	-0.019	49.460	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	354	GLN	0	-0.012	-0.013	51.165	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	355	ALA	0	0.028	0.018	45.890	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	356	ASN	0	-0.009	-0.017	47.243	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	357	ALA	0	-0.020	-0.003	48.850	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	358	GLN	0	0.028	0.011	46.320	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	359	TRP	0	0.018	0.009	39.439	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.023	0.000	45.960	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	361	ARG	1	0.773	0.877	47.406	0.060	0.060	0.000	0.000	0.000	0.000
361	A	362	MET	0	-0.029	0.018	41.883	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	363	ASP	-1	-0.810	-0.883	40.083	-0.082	-0.082	0.000	0.000	0.000	0.000
363	A	364	ILE	0	-0.041	-0.023	33.723	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	365	LEU	0	-0.012	0.001	37.470	0.003	0.003	0.000	0.000	0.000	0.000
365	A	366	LEU	0	0.032	0.021	32.890	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	367	LEU	0	-0.013	0.001	34.514	0.006	0.006	0.000	0.000	0.000	0.000
367	A	368	PRO	0	0.049	0.024	32.583	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	369	THR	0	-0.069	-0.043	28.470	0.003	0.003	0.000	0.000	0.000	0.000
369	A	370	ALA	0	0.018	-0.003	31.345	0.009	0.009	0.000	0.000	0.000	0.000
370	A	371	PRO	0	-0.037	0.003	32.999	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	372	THR	0	0.003	-0.002	33.372	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	373	ILE	0	0.026	0.029	26.678	0.000	0.000	0.000	0.000	0.000	0.000
373	A	374	HIS	0	-0.011	-0.003	31.153	0.001	0.001	0.000	0.000	0.000	0.000
374	A	375	LYS	1	0.888	0.920	30.046	0.023	0.023	0.000	0.000	0.000	0.000
375	A	376	VAL	0	0.018	0.004	28.673	0.000	0.000	0.000	0.000	0.000	0.000
376	A	377	GLU	-1	-0.793	-0.901	31.670	0.015	0.015	0.000	0.000	0.000	0.000
377	A	378	ALA	0	-0.024	0.002	34.682	0.000	0.000	0.000	0.000	0.000	0.000
378	A	379	VAL	0	0.003	-0.006	33.676	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	380	MET	0	-0.059	-0.025	33.006	0.001	0.001	0.000	0.000	0.000	0.000
380	A	381	ALA	0	-0.025	-0.001	37.415	0.002	0.002	0.000	0.000	0.000	0.000
381	A	382	ASP	-1	-0.834	-0.908	39.638	-0.015	-0.015	0.000	0.000	0.000	0.000
382	A	383	PRO	0	0.062	0.039	38.287	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	384	VAL	0	0.001	0.003	39.171	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	385	ARG	1	0.919	0.951	41.086	0.018	0.018	0.000	0.000	0.000	0.000
385	A	386	LEU	0	0.001	0.005	36.911	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	387	ASN	0	0.042	0.011	36.092	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	388	SER	0	-0.034	-0.041	36.969	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	389	GLN	0	-0.031	-0.007	38.078	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	390	LEU	0	-0.010	-0.009	32.310	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	391	GLY	0	0.049	0.023	35.396	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	392	HIS	0	-0.078	-0.033	37.857	0.002	0.002	0.000	0.000	0.000	0.000
392	A	393	TYR	0	-0.007	-0.028	35.848	0.000	0.000	0.000	0.000	0.000	0.000
393	A	394	THR	0	-0.011	-0.006	33.244	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	395	ASN	0	0.061	0.019	36.302	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	396	PHE	0	0.032	0.019	38.732	0.002	0.002	0.000	0.000	0.000	0.000
396	A	397	VAL	0	-0.017	0.003	35.347	0.001	0.001	0.000	0.000	0.000	0.000
397	A	398	ASN	0	0.018	0.000	35.503	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	399	LEU	0	-0.011	0.008	39.347	0.002	0.002	0.000	0.000	0.000	0.000
399	A	400	LEU	0	-0.022	-0.015	42.355	0.001	0.001	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.821	-0.875	41.126	-0.051	-0.051	0.000	0.000	0.000	0.000
401	A	402	CYS	0	-0.053	-0.015	38.261	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	403	ALA	0	0.008	0.014	34.089	0.003	0.003	0.000	0.000	0.000	0.000
403	A	404	ALA	0	0.002	-0.033	32.571	0.001	0.001	0.000	0.000	0.000	0.000
404	A	405	ILE	0	-0.016	-0.006	26.560	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	406	ALA	0	-0.042	-0.011	26.745	0.003	0.003	0.000	0.000	0.000	0.000
406	A	407	VAL	0	0.022	0.012	24.202	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	408	PRO	0	0.012	0.017	20.516	0.025	0.025	0.000	0.000	0.000	0.000
408	A	409	ALA	0	-0.004	-0.004	23.714	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.031	0.029	24.805	0.008	0.008	0.000	0.000	0.000	0.000
410	A	411	PHE	0	-0.042	-0.010	19.700	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	412	ILE	0	-0.039	-0.015	25.355	0.006	0.006	0.000	0.000	0.000	0.000
412	A	413	GLU	-1	-0.890	-0.952	26.686	-0.113	-0.113	0.000	0.000	0.000	0.000
413	A	414	THR	0	-0.076	-0.040	27.610	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	415	GLY	0	0.038	0.027	23.658	0.007	0.007	0.000	0.000	0.000	0.000
415	A	416	LEU	0	-0.016	-0.008	22.634	-0.011	-0.011	0.000	0.000	0.000	0.000
416	A	417	PRO	0	0.023	0.028	22.123	-0.006	-0.006	0.000	0.000	0.000	0.000
417	A	418	PHE	0	0.010	-0.004	24.152	0.023	0.023	0.000	0.000	0.000	0.000
418	A	419	GLY	0	0.045	0.021	25.790	-0.020	-0.020	0.000	0.000	0.000	0.000
419	A	420	VAL	0	-0.007	0.006	27.238	0.016	0.016	0.000	0.000	0.000	0.000
420	A	421	THR	0	-0.021	-0.016	28.841	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	422	LEU	0	0.012	0.035	29.933	0.007	0.007	0.000	0.000	0.000	0.000
422	A	423	VAL	0	0.006	-0.016	32.732	0.002	0.002	0.000	0.000	0.000	0.000
423	A	424	GLY	0	0.075	0.020	35.601	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	425	PRO	0	0.008	0.015	37.757	0.004	0.004	0.000	0.000	0.000	0.000
425	A	426	ALA	0	0.063	0.042	38.871	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	427	PHE	0	-0.015	-0.040	37.320	0.000	0.000	0.000	0.000	0.000	0.000
427	A	428	SER	0	-0.049	-0.023	37.030	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	429	ASP	-1	-0.743	-0.860	32.123	-0.096	-0.096	0.000	0.000	0.000	0.000
429	A	430	ASP	-1	-0.817	-0.895	31.256	-0.136	-0.136	0.000	0.000	0.000	0.000
430	A	431	SER	0	-0.011	0.009	31.601	-0.007	-0.007	0.000	0.000	0.000	0.000
431	A	432	MET	0	-0.030	0.004	32.047	-0.007	-0.007	0.000	0.000	0.000	0.000
432	A	433	ALA	0	0.017	0.009	27.480	-0.007	-0.007	0.000	0.000	0.000	0.000
433	A	434	LEU	0	0.012	0.022	27.500	-0.016	-0.016	0.000	0.000	0.000	0.000
434	A	435	ILE	0	0.003	-0.001	28.280	-0.012	-0.012	0.000	0.000	0.000	0.000
435	A	436	ALA	0	0.012	0.001	27.256	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	437	ASP	-1	-0.802	-0.906	22.149	-0.343	-0.343	0.000	0.000	0.000	0.000
437	A	438	ARG	1	0.810	0.858	24.228	0.179	0.179	0.000	0.000	0.000	0.000
438	A	439	LEU	0	0.007	0.013	26.656	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	440	HIS	0	-0.016	-0.010	19.638	0.011	0.011	0.000	0.000	0.000	0.000
440	A	441	ARG	1	0.815	0.880	18.296	0.427	0.427	0.000	0.000	0.000	0.000
441	A	442	ARG	1	0.791	0.893	22.570	0.191	0.191	0.000	0.000	0.000	0.000
442	A	443	LEU	0	-0.037	-0.002	25.270	0.009	0.009	0.000	0.000	0.000	0.000
443	A	444	GLU	-1	-0.810	-0.885	20.274	-0.285	-0.285	0.000	0.000	0.000	0.000
444	A	445	PRO	0	0.011	0.015	19.037	-0.009	-0.009	0.000	0.000	0.000	0.000
445	A	446	GLY	0	0.017	0.005	15.928	-0.072	-0.072	0.000	0.000	0.000	0.000
446	A	447	TYR	0	-0.048	-0.035	10.986	0.039	0.039	0.000	0.000	0.000	0.000
447	A	448	GLY	0	0.035	0.007	14.266	-0.049	-0.049	0.000	0.000	0.000	0.000
448	A	449	GLN	0	0.007	-0.015	12.397	0.045	0.045	0.000	0.000	0.000	0.000
449	A	450	ASP	-1	-0.895	-0.941	10.572	-0.341	-0.341	0.000	0.000	0.000	0.000
450	A	451	ARG	1	0.768	0.864	13.202	0.238	0.238	0.000	0.000	0.000	0.000
451	A	452	ALA	0	0.022	0.033	10.276	-0.047	-0.047	0.000	0.000	0.000	0.000
452	A	453	SER	0	0.030	0.001	11.073	0.136	0.136	0.000	0.000	0.000	0.000
453	A	454	LEU	0	-0.037	-0.005	12.392	-0.065	-0.065	0.000	0.000	0.000	0.000
454	A	455	PRO	0	-0.056	0.003	12.887	-0.047	-0.047	0.000	0.000	0.000	0.000
455	A	456	ASP	-1	-0.819	-0.909	14.190	-0.388	-0.388	0.000	0.000	0.000	0.000
456	A	457	PRO	0	-0.101	-0.060	16.235	-0.016	-0.016	0.000	0.000	0.000	0.000
457	A	458	VAL	0	0.000	0.000	19.307	0.009	0.009	0.000	0.000	0.000	0.000
458	A	459	LEU	0	-0.103	-0.046	21.817	0.024	0.024	0.000	0.000	0.000	0.000
459	A	460	GLU	-1	-0.842	-0.917	25.154	-0.233	-0.233	0.000	0.000	0.000	0.000
460	A	461	GLU	-1	-0.843	-0.893	28.113	-0.162	-0.162	0.000	0.000	0.000	0.000
461	A	462	THR	0	-0.036	-0.011	31.095	0.008	0.008	0.000	0.000	0.000	0.000

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