FMO DATABASE

FMODB ID: 1732Z

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	461
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8519635.954813
FMO2-HF: Nuclear repulsion	8348405.172621
FMO2-HF: Total energy	-171230.782192
FMO2-MP2: Total energy	-171734.985358

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.
0.393	2.289	-0.025	-0.758	-1.112	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 : -0.025 / q_NPA : -0.029

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	0.046	0.037	3.798	-1.553	0.109	-0.023	-0.747	-0.892	0.002
4	A	5	MET	0	-0.024	0.007	6.827	0.479	0.479	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.048	0.013	9.581	0.038	0.038	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.007	-0.001	11.681	0.026	0.026	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.882	-0.939	11.767	-0.837	-0.837	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.032	-0.033	8.446	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.024	-0.018	7.846	-0.098	-0.098	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.014	-0.002	10.369	0.187	0.187	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.032	0.019	7.967	0.124	0.124	0.000	0.000	0.000	0.000
12	A	13	PHE	0	-0.035	-0.007	4.764	0.103	0.214	-0.001	-0.010	-0.099	0.000
13	A	14	LEU	0	-0.002	-0.004	7.721	0.285	0.285	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.073	-0.029	11.319	0.048	0.048	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.092	-0.044	6.998	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.021	-0.007	9.422	0.152	0.152	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.002	0.018	8.739	0.111	0.111	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.029	-0.030	9.541	-0.137	-0.137	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.068	0.024	10.781	0.160	0.160	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.875	-0.926	12.756	0.551	0.551	0.000	0.000	0.000	0.000
21	A	22	GLN	0	0.026	0.030	8.183	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.036	0.030	8.714	0.298	0.298	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.007	0.007	9.751	0.030	0.030	0.000	0.000	0.000	0.000
24	A	25	THR	0	-0.058	-0.041	10.658	-0.121	-0.121	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.795	-0.906	5.070	3.968	4.091	-0.001	-0.001	-0.121	0.000
26	A	27	ALA	0	-0.020	-0.008	8.750	-0.214	-0.214	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.018	-0.062	11.227	-0.143	-0.143	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.856	-0.871	9.572	0.948	0.948	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.743	0.866	4.838	-1.168	-1.168	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.005	0.003	11.114	-0.130	-0.130	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.129	-0.112	14.802	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.922	0.959	8.210	-0.824	-0.824	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.016	0.011	13.962	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.000	0.007	15.565	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.756	-0.873	19.057	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.800	0.869	20.978	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.022	0.032	23.436	0.008	0.008	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.002	-0.003	19.072	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	40	TRP	0	-0.013	-0.025	17.300	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.045	-0.005	23.518	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.010	-0.001	25.553	0.003	0.003	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.028	0.001	19.057	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.834	0.886	21.471	-0.178	-0.178	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.005	0.032	21.640	0.026	0.026	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.908	0.951	12.774	-0.631	-0.631	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.838	-0.935	19.084	0.323	0.323	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.916	-0.971	21.257	0.146	0.146	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.044	-0.016	17.581	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.002	-0.005	14.749	0.015	0.015	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.028	-0.009	18.277	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.829	-0.909	21.043	0.144	0.144	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.007	0.000	15.928	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.869	0.918	17.931	-0.366	-0.366	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.034	-0.012	19.213	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.008	0.005	18.942	-0.030	-0.030	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.750	-0.821	15.502	0.372	0.372	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.052	-0.008	18.383	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.080	-0.035	21.857	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.018	0.011	21.538	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.051	0.029	19.497	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.008	-0.023	21.561	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.030	-0.010	24.914	0.007	0.007	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.900	0.961	21.703	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	65	PRO	0	-0.030	-0.019	20.959	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.023	-0.014	18.714	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.077	-0.117	16.769	0.027	0.027	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.048	0.024	15.577	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.026	0.002	14.486	0.044	0.044	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.012	0.028	12.735	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.014	-0.026	16.010	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.013	0.004	18.509	0.027	0.027	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.002	-0.009	20.670	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.860	0.922	24.450	0.038	0.038	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.693	-0.788	26.847	0.044	0.044	0.000	0.000	0.000	0.000
75	A	76	ASN	0	-0.017	-0.045	29.091	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.040	-0.011	27.851	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.743	-0.837	29.938	0.032	0.032	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.051	-0.018	25.856	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.043	0.024	29.160	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.034	-0.014	28.610	0.008	0.008	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.054	-0.032	24.622	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	PRO	0	0.045	0.026	29.242	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	84	CYS	0	-0.072	-0.026	30.666	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.018	-0.048	31.530	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.026	0.014	32.670	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.006	-0.013	31.880	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	88	CYS	0	-0.034	-0.003	33.195	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.075	0.047	35.340	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.045	0.081	36.849	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.067	-0.048	37.101	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.096	-0.117	34.553	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.092	-0.086	35.317	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.891	-0.963	34.554	0.055	0.055	0.000	0.000	0.000	0.000
94	A	95	PRO	0	-0.071	0.001	32.627	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.900	-0.948	34.405	0.050	0.050	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.792	0.880	34.209	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.772	-0.855	29.066	0.058	0.058	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.030	0.014	31.048	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.007	-0.001	31.285	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.003	-0.004	28.844	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.036	0.018	26.307	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.013	-0.004	27.133	0.007	0.007	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.835	0.896	28.635	0.025	0.025	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.005	0.006	23.598	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.902	0.934	23.707	-0.083	-0.083	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.035	0.001	24.485	0.011	0.011	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.030	-0.018	23.482	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.022	-0.021	21.152	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.032	0.043	19.274	0.021	0.021	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.010	-0.021	17.702	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.021	0.024	19.100	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.018	0.024	15.718	0.016	0.016	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.039	-0.002	19.688	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.855	0.935	22.589	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.029	-0.031	21.506	0.008	0.008	0.000	0.000	0.000	0.000
116	A	117	ASN	0	0.036	0.042	24.243	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.077	-0.035	26.528	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.751	-0.860	29.229	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.014	-0.022	32.357	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.016	-0.002	34.985	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.023	-0.009	33.674	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.030	-0.004	34.675	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.005	-0.006	35.071	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.082	-0.029	32.452	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.009	-0.007	31.467	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.017	-0.003	28.811	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.012	-0.030	29.795	0.005	0.005	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.789	0.900	32.108	0.028	0.028	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.045	-0.001	30.258	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.006	0.004	32.780	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.026	-0.012	28.721	0.003	0.003	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.002	0.010	28.705	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.005	-0.021	28.737	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	PRO	0	-0.023	-0.003	23.519	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.813	0.914	23.223	0.023	0.023	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.058	0.013	22.335	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	138	VAL	0	0.009	-0.006	17.058	0.011	0.011	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.027	-0.054	18.583	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.823	-0.929	20.786	-0.090	-0.090	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.008	0.007	20.967	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.891	-0.927	24.446	-0.045	-0.045	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.047	-0.030	26.611	0.008	0.008	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.045	-0.006	26.239	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.025	0.022	24.211	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.031	0.020	25.371	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.039	0.033	28.148	0.009	0.009	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.011	-0.008	29.835	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.022	0.017	26.464	0.013	0.013	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.055	0.037	25.445	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.048	0.023	22.495	-0.011	-0.011	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.042	0.041	20.954	0.013	0.013	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.007	0.082	20.329	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.049	0.024	18.408	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.013	0.007	16.740	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.015	0.008	14.957	0.014	0.014	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.014	0.004	14.153	-0.062	-0.062	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.003	0.000	13.634	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.013	0.024	10.348	-0.045	-0.045	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.080	-0.048	10.360	0.158	0.158	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.047	-0.025	12.906	0.098	0.098	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.025	0.019	13.492	-0.070	-0.070	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.033	-0.023	14.473	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	164	SER	0	-0.018	-0.069	18.080	0.036	0.036	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.026	-0.004	20.967	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.039	0.004	24.732	0.010	0.010	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.024	0.024	27.038	0.004	0.004	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.786	-0.876	30.794	-0.071	-0.071	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.009	-0.044	32.968	0.003	0.003	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.025	0.007	35.942	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.083	0.006	33.528	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	SER	0	-0.081	-0.038	30.901	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.031	0.016	27.915	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.733	0.844	27.780	0.064	0.064	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.039	0.016	27.927	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.040	-0.011	25.258	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	177	ALA	0	-0.009	-0.002	23.136	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.001	0.015	23.369	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.019	-0.016	24.778	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.014	-0.007	19.538	0.004	0.004	0.000	0.000	0.000	0.000
180	A	181	ASN	0	0.002	0.020	17.754	0.006	0.006	0.000	0.000	0.000	0.000
181	A	182	LEU	0	0.020	0.015	17.091	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.053	0.032	20.409	0.019	0.019	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.020	-0.010	22.472	0.009	0.009	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.008	-0.007	24.943	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.818	0.904	27.317	0.075	0.075	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.009	0.001	29.958	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	THR	0	0.006	-0.018	32.660	0.005	0.005	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.977	0.993	35.950	0.038	0.038	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.030	-0.001	37.506	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.037	-0.011	33.021	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.018	-0.008	29.450	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.111	-0.102	34.072	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.023	-0.026	34.287	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.011	-0.002	36.422	0.005	0.005	0.000	0.000	0.000	0.000
195	A	196	GLY	0	-0.001	-0.004	34.989	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.028	-0.005	33.026	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.016	-0.002	34.760	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.040	-0.007	36.478	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.002	-0.017	37.265	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	CYS	0	-0.094	-0.061	39.271	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ARG	1	1.050	1.030	40.710	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.085	-0.096	41.419	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.117	-0.083	40.094	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.721	-0.801	36.118	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	206	CYS	0	-0.054	-0.019	33.710	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.057	0.032	29.074	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.052	-0.033	27.192	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.016	0.014	22.534	0.009	0.009	0.000	0.000	0.000	0.000
209	A	210	PHE	0	-0.046	-0.001	20.965	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.032	0.001	18.725	0.013	0.013	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.073	0.042	15.029	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	SER	0	0.072	0.032	16.980	0.005	0.005	0.000	0.000	0.000	0.000
213	A	214	VAL	0	0.069	0.030	19.192	0.033	0.033	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.005	0.032	19.949	0.033	0.033	0.000	0.000	0.000	0.000
215	A	216	GLU	-1	-0.812	-0.929	15.589	-0.423	-0.423	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.030	0.003	20.054	0.031	0.031	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.103	-0.081	22.623	0.035	0.035	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.010	-0.004	20.736	0.023	0.023	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.050	0.020	19.501	0.022	0.022	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.854	0.923	23.698	0.112	0.112	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.899	0.944	26.953	0.126	0.126	0.000	0.000	0.000	0.000
222	A	223	ILE	0	-0.008	0.016	23.526	0.009	0.009	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.012	0.004	27.594	0.013	0.013	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.849	-0.923	29.240	-0.062	-0.062	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.058	-0.041	32.053	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	TYR	0	-0.042	-0.017	35.342	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.716	-0.812	37.603	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	ALA	0	-0.002	0.002	39.622	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.030	-0.006	41.133	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.821	-0.906	39.133	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	232	PRO	0	-0.022	-0.013	41.708	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.010	-0.003	41.805	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.018	0.024	39.157	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.818	0.888	39.918	0.040	0.040	0.000	0.000	0.000	0.000
235	A	236	PRO	0	-0.014	-0.005	39.480	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.019	-0.001	36.030	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	GLN	0	-0.033	0.003	38.536	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.862	0.909	33.578	0.064	0.064	0.000	0.000	0.000	0.000
239	A	240	ARG	1	0.945	1.003	38.384	0.059	0.059	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.910	0.940	33.464	0.089	0.089	0.000	0.000	0.000	0.000
241	A	242	LEU	0	0.023	0.006	35.760	0.004	0.004	0.000	0.000	0.000	0.000
242	A	243	PRO	0	0.013	0.023	38.160	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.041	-0.048	33.371	-0.008	-0.008	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.049	0.039	36.801	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.021	0.008	39.494	0.005	0.005	0.000	0.000	0.000	0.000
246	A	247	LEU	0	-0.073	-0.021	35.748	0.003	0.003	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.967	0.999	39.833	0.065	0.065	0.000	0.000	0.000	0.000
248	A	249	VAL	0	0.002	-0.018	36.405	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.009	-0.003	39.608	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	VAL	0	0.009	0.004	38.420	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.011	-0.018	40.167	0.005	0.005	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.961	0.997	43.204	0.049	0.049	0.000	0.000	0.000	0.000
253	A	254	GLN	0	0.015	0.013	42.858	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.837	-0.937	45.191	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	256	GLN	0	-0.155	-0.077	45.474	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.907	0.961	40.154	0.076	0.076	0.000	0.000	0.000	0.000
257	A	258	GLU	-1	-0.799	-0.868	41.329	-0.058	-0.058	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.033	0.014	35.019	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	260	TYR	0	-0.083	-0.049	38.365	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.008	0.007	40.403	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	ASN	0	-0.020	0.011	32.736	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.026	0.011	36.695	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.064	0.039	32.680	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	265	TYR	0	0.053	0.002	28.305	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	ALA	0	-0.069	-0.020	33.539	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.008	-0.015	34.841	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.006	-0.005	28.364	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.019	-0.035	32.117	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.059	-0.023	34.057	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.922	0.969	26.811	0.180	0.180	0.000	0.000	0.000	0.000
271	A	272	ALA	0	-0.004	-0.007	31.255	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.048	-0.035	32.228	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.877	-0.930	34.157	-0.107	-0.107	0.000	0.000	0.000	0.000
274	A	275	GLU	-1	-0.893	-0.939	29.664	-0.166	-0.166	0.000	0.000	0.000	0.000
275	A	276	MET	0	-0.049	-0.035	31.869	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	277	ILE	0	0.026	0.025	33.683	0.004	0.004	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.110	-0.030	32.294	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	LEU	0	-0.010	-0.021	30.025	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.928	-0.953	33.996	-0.100	-0.100	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.054	-0.034	35.061	0.003	0.003	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.907	-0.936	37.049	-0.074	-0.074	0.000	0.000	0.000	0.000
282	A	283	LEU	0	0.010	-0.006	38.547	0.000	0.000	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.039	-0.020	41.672	0.005	0.005	0.000	0.000	0.000	0.000
284	A	285	GLU	-1	-0.869	-0.921	43.322	-0.068	-0.068	0.000	0.000	0.000	0.000
285	A	286	ILE	0	-0.056	-0.030	43.386	0.004	0.004	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.867	-0.941	46.651	-0.047	-0.047	0.000	0.000	0.000	0.000
287	A	288	PHE	0	0.075	-0.009	40.779	0.001	0.001	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.021	-0.007	45.698	0.000	0.000	0.000	0.000	0.000	0.000
289	A	290	PRO	0	0.026	0.026	47.674	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	PHE	0	0.010	0.006	42.833	0.001	0.001	0.000	0.000	0.000	0.000
291	A	292	ARG	1	0.877	0.938	43.870	0.048	0.048	0.000	0.000	0.000	0.000
292	A	293	ASP	-1	-0.872	-0.957	44.867	-0.039	-0.039	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.022	0.021	45.706	0.002	0.002	0.000	0.000	0.000	0.000
294	A	295	ALA	0	-0.011	-0.023	41.829	0.001	0.001	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.878	0.937	43.441	0.040	0.040	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.017	0.023	45.754	0.002	0.002	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.041	0.002	39.731	0.002	0.002	0.000	0.000	0.000	0.000
298	A	299	TYR	0	-0.026	-0.028	38.573	0.003	0.003	0.000	0.000	0.000	0.000
299	A	300	GLY	0	-0.031	-0.002	44.825	0.002	0.002	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.038	0.005	47.779	0.000	0.000	0.000	0.000	0.000	0.000
301	A	302	PRO	0	-0.011	0.002	48.982	0.001	0.001	0.000	0.000	0.000	0.000
302	A	303	TRP	0	0.050	0.014	44.981	0.001	0.001	0.000	0.000	0.000	0.000
303	A	304	VAL	0	-0.024	0.003	43.789	0.001	0.001	0.000	0.000	0.000	0.000
304	A	305	ALA	0	0.041	0.005	45.538	0.002	0.002	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.839	-0.851	44.049	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.950	0.971	37.847	0.025	0.025	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.062	-0.026	43.530	0.002	0.002	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.988	-0.991	46.325	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	310	ALA	0	0.000	0.018	41.805	0.002	0.002	0.000	0.000	0.000	0.000
310	A	311	VAL	0	0.002	0.006	41.141	0.003	0.003	0.000	0.000	0.000	0.000
311	A	312	GLY	0	0.024	0.005	43.791	0.002	0.002	0.000	0.000	0.000	0.000
312	A	313	ASP	-1	-0.881	-0.937	47.225	0.006	0.006	0.000	0.000	0.000	0.000
313	A	314	HIS	0	-0.016	-0.033	42.445	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	315	LEU	0	-0.050	0.002	45.833	0.001	0.001	0.000	0.000	0.000	0.000
315	A	316	SER	0	-0.069	-0.037	47.376	0.000	0.000	0.000	0.000	0.000	0.000
316	A	317	ARG	1	0.900	0.960	46.173	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	318	ALA	0	-0.022	-0.027	45.604	0.002	0.002	0.000	0.000	0.000	0.000
318	A	319	PRO	0	0.059	0.034	45.539	0.000	0.000	0.000	0.000	0.000	0.000
319	A	320	ASP	-1	-0.902	-0.966	45.815	0.007	0.007	0.000	0.000	0.000	0.000
320	A	321	SER	0	-0.090	-0.042	41.386	0.001	0.001	0.000	0.000	0.000	0.000
321	A	322	PHE	0	0.012	-0.002	40.487	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	ASP	-1	-0.775	-0.905	37.173	-0.006	-0.006	0.000	0.000	0.000	0.000
323	A	324	PRO	0	0.008	-0.004	39.651	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	325	VAL	0	0.012	0.010	39.604	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	326	VAL	0	0.021	0.012	38.011	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	327	ARG	1	0.817	0.922	41.046	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	328	SER	0	-0.044	-0.012	44.182	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	329	ILE	0	-0.053	-0.025	41.211	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	330	VAL	0	0.027	0.008	43.348	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	331	GLU	-1	-0.948	-0.991	46.078	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	332	THR	0	-0.029	-0.017	48.795	0.001	0.001	0.000	0.000	0.000	0.000
332	A	333	ALA	0	0.004	0.000	48.173	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.941	0.977	50.282	0.003	0.003	0.000	0.000	0.000	0.000
334	A	335	THR	0	-0.054	-0.013	52.996	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.044	0.007	50.821	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	337	SER	0	0.013	0.011	54.729	0.001	0.001	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.069	0.009	56.044	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	339	VAL	0	-0.014	0.001	57.151	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.837	-0.926	55.222	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	341	ALA	0	0.013	-0.009	52.919	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	342	PHE	0	-0.018	-0.029	53.569	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	343	ARG	1	0.955	0.978	55.921	0.017	0.017	0.000	0.000	0.000	0.000
343	A	344	GLY	0	0.055	0.026	52.372	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	GLN	0	-0.026	-0.012	51.256	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	346	TYR	0	-0.062	-0.021	52.769	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	347	GLU	-1	-0.908	-0.950	52.626	-0.028	-0.028	0.000	0.000	0.000	0.000
347	A	348	LEU	0	0.027	0.024	46.862	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	349	ALA	0	0.000	0.054	50.679	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	350	ALA	0	-0.007	-0.003	52.941	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	351	LEU	0	0.020	0.001	49.351	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	352	THR	0	-0.011	-0.053	48.384	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	353	GLN	0	-0.051	-0.010	49.958	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	354	GLN	0	0.001	-0.015	51.502	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	355	ALA	0	0.002	0.006	46.582	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	356	ASN	0	-0.028	-0.038	47.988	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	357	ALA	0	-0.014	0.008	49.407	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	358	GLN	0	0.029	0.020	46.814	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	359	TRP	0	-0.016	-0.007	39.985	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	360	ALA	0	-0.007	0.009	46.198	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	361	ARG	1	0.801	0.898	47.448	0.056	0.056	0.000	0.000	0.000	0.000
361	A	362	MET	0	-0.056	-0.001	42.230	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	363	ASP	-1	-0.880	-0.938	40.218	-0.071	-0.071	0.000	0.000	0.000	0.000
363	A	364	ILE	0	-0.067	-0.049	34.353	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	365	LEU	0	-0.004	0.003	37.843	0.001	0.001	0.000	0.000	0.000	0.000
365	A	366	LEU	0	0.014	0.028	32.980	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	367	LEU	0	-0.016	-0.015	34.683	0.006	0.006	0.000	0.000	0.000	0.000
367	A	368	PRO	0	0.026	0.024	33.133	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	369	THR	0	-0.071	-0.076	29.172	0.005	0.005	0.000	0.000	0.000	0.000
369	A	370	ALA	0	0.007	-0.010	31.542	0.008	0.008	0.000	0.000	0.000	0.000
370	A	371	PRO	0	-0.055	0.007	33.235	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	372	THR	0	0.010	-0.011	33.700	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	373	ILE	0	0.016	0.014	27.450	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	374	HIS	0	-0.045	-0.013	31.833	0.000	0.000	0.000	0.000	0.000	0.000
374	A	375	LYS	1	1.010	1.000	30.883	0.054	0.054	0.000	0.000	0.000	0.000
375	A	376	VAL	0	0.038	-0.001	29.196	0.003	0.003	0.000	0.000	0.000	0.000
376	A	377	GLU	-1	-0.895	-0.965	32.035	-0.027	-0.027	0.000	0.000	0.000	0.000
377	A	378	ALA	0	-0.038	-0.012	35.073	0.002	0.002	0.000	0.000	0.000	0.000
378	A	379	VAL	0	-0.029	-0.022	34.312	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	MET	0	-0.040	-0.006	33.608	0.003	0.003	0.000	0.000	0.000	0.000
380	A	381	ALA	0	-0.023	-0.013	37.633	0.003	0.003	0.000	0.000	0.000	0.000
381	A	382	ASP	-1	-0.826	-0.900	39.770	-0.031	-0.031	0.000	0.000	0.000	0.000
382	A	383	PRO	0	0.025	0.022	38.565	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	384	VAL	0	0.018	0.007	39.263	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	385	ARG	1	0.918	0.943	41.087	0.034	0.034	0.000	0.000	0.000	0.000
385	A	386	LEU	0	0.019	0.010	37.444	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	387	ASN	0	0.039	0.014	36.496	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	388	SER	0	-0.037	-0.026	37.292	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	389	GLN	0	-0.009	0.001	38.077	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	390	LEU	0	-0.001	-0.007	32.396	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	391	GLY	0	0.015	0.009	35.455	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	392	HIS	0	-0.078	-0.037	37.731	0.004	0.004	0.000	0.000	0.000	0.000
392	A	393	TYR	0	0.021	-0.045	36.341	0.002	0.002	0.000	0.000	0.000	0.000
393	A	394	THR	0	0.013	0.016	33.758	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	395	ASN	0	0.031	-0.004	36.810	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	396	PHE	0	0.053	0.034	39.307	0.004	0.004	0.000	0.000	0.000	0.000
396	A	397	VAL	0	0.005	0.010	35.884	0.002	0.002	0.000	0.000	0.000	0.000
397	A	398	ASN	0	0.065	0.033	36.006	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	399	LEU	0	-0.026	-0.007	39.804	0.002	0.002	0.000	0.000	0.000	0.000
399	A	400	LEU	0	-0.020	-0.007	42.568	0.002	0.002	0.000	0.000	0.000	0.000
400	A	401	ASP	-1	-0.908	-0.946	41.495	-0.046	-0.046	0.000	0.000	0.000	0.000
401	A	402	CYS	0	-0.071	-0.022	38.857	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	403	ALA	0	-0.032	-0.012	34.689	0.002	0.002	0.000	0.000	0.000	0.000
403	A	404	ALA	0	-0.004	-0.016	33.001	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	405	ILE	0	0.005	-0.005	27.194	0.000	0.000	0.000	0.000	0.000	0.000
405	A	406	ALA	0	-0.015	0.013	27.077	0.001	0.001	0.000	0.000	0.000	0.000
406	A	407	VAL	0	0.006	0.007	24.573	-0.011	-0.011	0.000	0.000	0.000	0.000
407	A	408	PRO	0	0.002	0.008	20.825	0.022	0.022	0.000	0.000	0.000	0.000
408	A	409	ALA	0	0.004	-0.012	23.924	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	410	GLY	0	0.030	0.021	24.512	0.008	0.008	0.000	0.000	0.000	0.000
410	A	411	PHE	0	0.013	0.014	20.116	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	412	ILE	0	-0.021	-0.003	25.649	0.008	0.008	0.000	0.000	0.000	0.000
412	A	413	GLU	-1	-0.911	-0.957	26.877	-0.136	-0.136	0.000	0.000	0.000	0.000
413	A	414	THR	0	-0.055	-0.031	27.583	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	415	GLY	0	0.025	0.020	23.961	0.000	0.000	0.000	0.000	0.000	0.000
415	A	416	LEU	0	-0.010	-0.002	23.173	-0.009	-0.009	0.000	0.000	0.000	0.000
416	A	417	PRO	0	-0.001	-0.021	22.519	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	418	PHE	0	-0.024	-0.022	24.780	0.022	0.022	0.000	0.000	0.000	0.000
418	A	419	GLY	0	0.020	0.020	26.858	-0.014	-0.014	0.000	0.000	0.000	0.000
419	A	420	VAL	0	0.000	0.006	27.488	0.016	0.016	0.000	0.000	0.000	0.000
420	A	421	THR	0	0.035	0.039	29.103	-0.010	-0.010	0.000	0.000	0.000	0.000
421	A	422	LEU	0	-0.004	0.002	30.458	0.006	0.006	0.000	0.000	0.000	0.000
422	A	423	VAL	0	-0.016	-0.017	33.118	0.002	0.002	0.000	0.000	0.000	0.000
423	A	424	GLY	0	0.077	0.015	35.959	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	425	PRO	0	0.019	0.023	37.763	0.004	0.004	0.000	0.000	0.000	0.000
425	A	426	ALA	0	0.055	0.024	38.540	-0.003	-0.003	0.000	0.000	0.000	0.000
426	A	427	PHE	0	-0.009	-0.024	37.181	0.001	0.001	0.000	0.000	0.000	0.000
427	A	428	SER	0	-0.035	-0.017	35.746	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	429	ASP	-1	-0.771	-0.878	32.020	-0.084	-0.084	0.000	0.000	0.000	0.000
429	A	430	ASP	-1	-0.850	-0.942	30.755	-0.103	-0.103	0.000	0.000	0.000	0.000
430	A	431	SER	0	-0.008	-0.007	30.896	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	432	MET	0	-0.005	0.020	32.615	-0.005	-0.005	0.000	0.000	0.000	0.000
432	A	433	ALA	0	-0.001	-0.003	27.545	-0.007	-0.007	0.000	0.000	0.000	0.000
433	A	434	LEU	0	0.027	0.018	27.575	-0.014	-0.014	0.000	0.000	0.000	0.000
434	A	435	ILE	0	0.019	0.015	28.101	-0.014	-0.014	0.000	0.000	0.000	0.000
435	A	436	ALA	0	0.001	-0.008	27.802	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	437	ASP	-1	-0.818	-0.918	22.650	-0.292	-0.292	0.000	0.000	0.000	0.000
437	A	438	ARG	1	0.862	0.906	24.831	0.141	0.141	0.000	0.000	0.000	0.000
438	A	439	LEU	0	0.027	0.025	27.049	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	440	HIS	0	0.037	0.020	19.737	0.008	0.008	0.000	0.000	0.000	0.000
440	A	441	ARG	1	0.836	0.905	17.989	0.370	0.370	0.000	0.000	0.000	0.000
441	A	442	ARG	1	0.793	0.887	23.173	0.182	0.182	0.000	0.000	0.000	0.000
442	A	443	LEU	0	-0.079	-0.018	25.499	0.008	0.008	0.000	0.000	0.000	0.000
443	A	444	GLU	-1	-0.816	-0.905	20.397	-0.305	-0.305	0.000	0.000	0.000	0.000
444	A	445	PRO	0	0.009	0.027	19.443	-0.014	-0.014	0.000	0.000	0.000	0.000
445	A	446	GLY	0	-0.008	-0.009	16.420	-0.058	-0.058	0.000	0.000	0.000	0.000
446	A	447	TYR	0	-0.048	-0.029	10.746	0.150	0.150	0.000	0.000	0.000	0.000
447	A	448	GLY	0	0.000	-0.022	14.692	-0.068	-0.068	0.000	0.000	0.000	0.000
448	A	449	GLN	0	0.004	-0.018	12.218	0.068	0.068	0.000	0.000	0.000	0.000
449	A	450	ASP	-1	-0.918	-0.952	10.301	-0.633	-0.633	0.000	0.000	0.000	0.000
450	A	451	ARG	1	0.777	0.895	13.553	0.295	0.295	0.000	0.000	0.000	0.000
451	A	452	ALA	0	0.007	0.021	10.730	-0.049	-0.049	0.000	0.000	0.000	0.000
452	A	453	SER	0	0.028	-0.006	11.316	0.171	0.171	0.000	0.000	0.000	0.000
453	A	454	LEU	0	-0.027	-0.019	12.803	-0.042	-0.042	0.000	0.000	0.000	0.000
454	A	455	PRO	0	-0.052	0.003	12.975	-0.015	-0.015	0.000	0.000	0.000	0.000
455	A	456	ASP	-1	-0.898	-0.918	14.061	-0.403	-0.403	0.000	0.000	0.000	0.000
456	A	457	PRO	0	-0.057	-0.044	15.691	-0.011	-0.011	0.000	0.000	0.000	0.000
457	A	458	VAL	0	0.008	-0.013	18.938	-0.006	-0.006	0.000	0.000	0.000	0.000
458	A	459	LEU	0	-0.091	-0.040	21.486	0.025	0.025	0.000	0.000	0.000	0.000
459	A	460	GLU	-1	-0.914	-0.954	24.859	-0.179	-0.179	0.000	0.000	0.000	0.000
460	A	461	GLU	-1	-0.843	-0.907	27.733	-0.131	-0.131	0.000	0.000	0.000	0.000
461	A	462	THR	0	-0.061	-0.025	31.221	0.006	0.006	0.000	0.000	0.000	0.000

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