FMO DATABASE

FMODB ID: 37Q5L

Calculation Name: 4BBW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BBW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AAK9

Base Structure: X-ray

Registration Date: 2023-09-26

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	520
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10750056.929908
FMO2-HF: Nuclear repulsion	10544875.526954
FMO2-HF: Total energy	-205181.402954
FMO2-MP2: Total energy	-205775.924662

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:25:THR)

Summations of interaction energy for fragment #1(A:25: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.
-12.832	-7.724	2.521	-2.566	-5.062	-0.007

Interaction energy analysis for fragmet #1(A:25:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.040

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	27	PHE	0	0.001	0.009	3.833	-1.235	0.428	0.016	-0.728	-0.950	0.000
4	A	28	VAL	0	-0.004	-0.011	6.502	0.156	0.156	0.000	0.000	0.000	0.000
5	A	29	HIS	0	-0.053	-0.028	9.897	0.106	0.106	0.000	0.000	0.000	0.000
6	A	30	GLN	0	0.040	0.030	13.487	0.030	0.030	0.000	0.000	0.000	0.000
7	A	31	THR	0	-0.023	-0.043	16.469	0.027	0.027	0.000	0.000	0.000	0.000
8	A	32	GLN	0	-0.045	-0.039	19.721	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	33	ILE	0	0.024	0.010	22.503	0.027	0.027	0.000	0.000	0.000	0.000
10	A	34	PRO	0	-0.042	-0.001	25.378	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	35	ILE	0	-0.025	-0.015	23.915	0.005	0.005	0.000	0.000	0.000	0.000
12	A	36	LEU	0	-0.001	-0.016	27.833	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	37	ILE	0	-0.024	-0.018	30.248	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	38	GLU	-1	-0.755	-0.869	32.387	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	39	ARG	1	0.803	0.927	27.170	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	40	GLN	0	-0.039	-0.016	28.736	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	41	ASP	-1	-0.768	-0.858	24.153	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	42	ASN	0	0.019	-0.003	23.875	0.026	0.026	0.000	0.000	0.000	0.000
19	A	43	VAL	0	0.020	0.021	18.707	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	44	LEU	0	-0.012	0.028	18.462	0.002	0.002	0.000	0.000	0.000	0.000
21	A	45	PHE	0	0.020	-0.002	13.399	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	46	TYR	0	-0.014	0.005	13.162	0.037	0.037	0.000	0.000	0.000	0.000
23	A	47	PHE	0	0.026	-0.001	8.109	-0.102	-0.102	0.000	0.000	0.000	0.000
24	A	48	ARG	1	0.833	0.919	6.868	-1.818	-1.818	0.000	0.000	0.000	0.000
25	A	49	LEU	0	-0.002	0.006	3.288	-0.460	0.131	0.058	-0.189	-0.459	0.000
26	A	50	ASP	-1	-0.787	-0.868	3.758	1.994	2.145	0.000	-0.032	-0.119	0.000
27	A	51	ALA	0	-0.028	-0.012	4.617	1.459	1.589	-0.001	-0.007	-0.122	0.000
28	A	52	LYS	1	0.853	0.910	5.909	-5.206	-5.206	0.000	0.000	0.000	0.000
29	A	53	GLU	-1	-0.899	-0.953	4.855	0.538	0.623	-0.001	-0.001	-0.082	0.000
30	A	54	SER	0	-0.040	0.000	4.264	-0.307	-0.178	0.000	-0.016	-0.114	0.000
31	A	55	ARG	1	0.847	0.900	6.684	0.180	0.180	0.000	0.000	0.000	0.000
32	A	56	MET	0	-0.047	-0.016	9.353	0.161	0.161	0.000	0.000	0.000	0.000
33	A	57	MET	0	0.029	0.030	6.614	-0.288	-0.288	0.000	0.000	0.000	0.000
34	A	58	ASP	-1	-0.810	-0.897	9.538	-0.598	-0.598	0.000	0.000	0.000	0.000
35	A	59	GLU	-1	-0.823	-0.916	10.875	-0.552	-0.552	0.000	0.000	0.000	0.000
36	A	60	ILE	0	-0.020	-0.003	9.930	-0.174	-0.174	0.000	0.000	0.000	0.000
37	A	61	VAL	0	-0.012	0.004	12.182	0.126	0.126	0.000	0.000	0.000	0.000
38	A	62	LEU	0	-0.012	-0.012	13.964	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	63	ASP	-1	-0.773	-0.879	16.581	-0.338	-0.338	0.000	0.000	0.000	0.000
40	A	64	PHE	0	0.010	-0.001	19.100	0.011	0.011	0.000	0.000	0.000	0.000
41	A	65	GLY	0	0.016	0.019	22.696	0.035	0.035	0.000	0.000	0.000	0.000
42	A	66	LYS	1	0.796	0.882	22.480	0.295	0.295	0.000	0.000	0.000	0.000
43	A	67	SER	0	-0.016	-0.020	24.986	0.019	0.019	0.000	0.000	0.000	0.000
44	A	68	VAL	0	-0.055	-0.016	27.205	0.001	0.001	0.000	0.000	0.000	0.000
45	A	69	ASN	0	-0.002	-0.020	30.942	0.004	0.004	0.000	0.000	0.000	0.000
46	A	70	LEU	0	0.046	0.020	25.515	0.004	0.004	0.000	0.000	0.000	0.000
47	A	71	SER	0	0.014	-0.002	29.371	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.736	-0.841	31.413	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	73	VAL	0	-0.036	-0.013	25.283	0.009	0.009	0.000	0.000	0.000	0.000
50	A	74	GLN	0	0.010	0.009	28.726	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	75	ALA	0	-0.023	-0.033	25.403	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	76	VAL	0	0.005	0.015	19.460	0.006	0.006	0.000	0.000	0.000	0.000
53	A	77	LYS	1	0.817	0.903	20.455	0.049	0.049	0.000	0.000	0.000	0.000
54	A	78	LEU	0	0.009	0.011	13.062	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	79	TYR	0	-0.002	-0.024	16.449	0.017	0.017	0.000	0.000	0.000	0.000
56	A	80	TYR	0	-0.018	-0.024	11.512	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	81	GLY	0	0.021	0.011	14.362	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	82	GLY	0	0.013	-0.009	15.597	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	83	THR	0	0.003	-0.014	12.224	0.045	0.045	0.000	0.000	0.000	0.000
60	A	84	GLU	-1	-0.840	-0.922	12.509	0.781	0.781	0.000	0.000	0.000	0.000
61	A	85	ALA	0	-0.036	-0.002	14.446	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	86	LEU	0	0.046	0.008	14.632	0.100	0.100	0.000	0.000	0.000	0.000
63	A	87	GLN	0	-0.011	-0.005	15.449	0.120	0.120	0.000	0.000	0.000	0.000
64	A	88	ASP	-1	-0.764	-0.880	16.147	0.646	0.646	0.000	0.000	0.000	0.000
65	A	89	LYS	1	0.879	0.931	9.006	-2.148	-2.148	0.000	0.000	0.000	0.000
66	A	90	GLY	0	-0.019	-0.012	11.592	0.224	0.224	0.000	0.000	0.000	0.000
67	A	91	LYS	1	0.838	0.912	13.867	-0.689	-0.689	0.000	0.000	0.000	0.000
68	A	92	LYS	1	0.898	0.961	8.692	-2.417	-2.417	0.000	0.000	0.000	0.000
69	A	93	ARG	1	0.893	0.928	11.901	-0.767	-0.767	0.000	0.000	0.000	0.000
70	A	94	PHE	0	0.044	0.010	10.040	0.292	0.292	0.000	0.000	0.000	0.000
71	A	95	ALA	0	0.022	0.012	12.592	-0.084	-0.084	0.000	0.000	0.000	0.000
72	A	96	PRO	0	-0.028	0.003	14.951	0.048	0.048	0.000	0.000	0.000	0.000
73	A	97	VAL	0	-0.040	-0.020	16.978	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	98	ASP	-1	-0.901	-0.935	19.477	0.214	0.214	0.000	0.000	0.000	0.000
75	A	99	TYR	0	0.020	-0.016	14.960	0.012	0.012	0.000	0.000	0.000	0.000
76	A	100	ILE	0	0.021	0.012	21.965	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	101	SER	0	0.003	0.014	25.255	0.011	0.011	0.000	0.000	0.000	0.000
78	A	102	SER	0	0.012	-0.002	28.018	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	103	HIS	0	0.034	0.010	29.879	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	104	ARG	1	0.917	0.967	27.685	-0.138	-0.138	0.000	0.000	0.000	0.000
81	A	105	PRO	0	0.067	0.023	33.413	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	106	GLY	0	-0.003	0.008	36.873	0.001	0.001	0.000	0.000	0.000	0.000
83	A	107	ASN	0	-0.091	-0.051	31.527	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	108	THR	0	0.026	0.020	30.870	0.005	0.005	0.000	0.000	0.000	0.000
85	A	109	LEU	0	0.034	0.016	30.456	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	110	ALA	0	0.021	0.007	28.236	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	111	ALA	0	0.004	0.009	23.390	0.014	0.014	0.000	0.000	0.000	0.000
88	A	112	ILE	0	-0.037	-0.021	25.157	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	113	PRO	0	0.060	0.020	24.488	0.013	0.013	0.000	0.000	0.000	0.000
90	A	114	SER	0	-0.018	-0.004	24.293	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	115	TYR	0	-0.048	-0.028	21.279	0.022	0.022	0.000	0.000	0.000	0.000
92	A	116	SER	0	-0.028	-0.011	19.371	0.019	0.019	0.000	0.000	0.000	0.000
93	A	117	ILE	0	0.028	0.039	18.688	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	118	LYS	1	0.814	0.907	18.584	0.060	0.060	0.000	0.000	0.000	0.000
95	A	119	CYS	0	-0.062	-0.033	14.966	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.023	0.016	17.696	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	121	GLU	-1	-0.828	-0.911	19.477	-0.076	-0.076	0.000	0.000	0.000	0.000
98	A	122	ALA	0	0.019	0.018	21.479	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	123	LEU	0	0.007	-0.006	23.311	0.011	0.011	0.000	0.000	0.000	0.000
100	A	124	GLN	0	-0.044	-0.022	27.022	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	125	PRO	0	0.011	0.031	24.112	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	126	SER	0	0.022	0.005	25.542	0.006	0.006	0.000	0.000	0.000	0.000
103	A	127	ALA	0	0.003	-0.006	24.185	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	128	LYS	1	0.855	0.917	18.955	0.432	0.432	0.000	0.000	0.000	0.000
105	A	129	VAL	0	0.004	0.011	18.125	0.026	0.026	0.000	0.000	0.000	0.000
106	A	130	VAL	0	0.004	-0.007	16.294	-0.057	-0.057	0.000	0.000	0.000	0.000
107	A	131	LEU	0	-0.025	-0.012	15.254	0.054	0.054	0.000	0.000	0.000	0.000
108	A	132	LYS	1	0.892	0.925	14.898	0.414	0.414	0.000	0.000	0.000	0.000
109	A	133	SER	0	-0.048	-0.019	12.754	0.035	0.035	0.000	0.000	0.000	0.000
110	A	134	HIS	0	-0.066	-0.055	14.093	0.065	0.065	0.000	0.000	0.000	0.000
111	A	135	TYR	0	0.006	0.006	12.732	0.043	0.043	0.000	0.000	0.000	0.000
112	A	136	LYS	1	0.956	0.966	11.929	0.002	0.002	0.000	0.000	0.000	0.000
113	A	137	LEU	0	-0.005	0.013	6.778	0.057	0.057	0.000	0.000	0.000	0.000
114	A	138	PHE	0	0.004	0.000	10.998	-0.039	-0.039	0.000	0.000	0.000	0.000
115	A	139	PRO	0	0.003	0.009	10.402	0.162	0.162	0.000	0.000	0.000	0.000
116	A	140	GLY	0	0.043	0.010	9.993	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	141	ILE	0	-0.023	0.001	7.472	0.272	0.272	0.000	0.000	0.000	0.000
118	A	142	ASN	0	0.008	0.035	7.833	-0.605	-0.605	0.000	0.000	0.000	0.000
119	A	143	PHE	0	0.024	0.009	8.812	0.134	0.134	0.000	0.000	0.000	0.000
120	A	144	PHE	0	0.014	0.004	9.100	-0.103	-0.103	0.000	0.000	0.000	0.000
121	A	145	TRP	0	-0.033	-0.031	12.538	0.013	0.013	0.000	0.000	0.000	0.000
122	A	146	ILE	0	0.020	0.015	13.786	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	147	SER	0	-0.035	-0.037	16.916	0.035	0.035	0.000	0.000	0.000	0.000
124	A	148	LEU	0	-0.002	0.006	20.704	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	149	GLN	0	0.027	0.012	23.312	0.019	0.019	0.000	0.000	0.000	0.000
126	A	150	MET	0	0.010	0.014	26.807	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	151	LYS	1	0.877	0.945	29.784	0.111	0.111	0.000	0.000	0.000	0.000
128	A	152	PRO	0	0.049	0.042	33.139	0.002	0.002	0.000	0.000	0.000	0.000
129	A	153	GLU	-1	-0.888	-0.956	36.151	-0.060	-0.060	0.000	0.000	0.000	0.000
130	A	154	THR	0	-0.032	-0.018	31.890	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	155	SER	0	0.035	0.015	35.042	0.011	0.011	0.000	0.000	0.000	0.000
132	A	156	LEU	0	0.030	0.000	34.531	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	157	PHE	0	-0.024	-0.019	34.625	0.000	0.000	0.000	0.000	0.000	0.000
134	A	158	THR	0	-0.032	-0.026	30.160	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	159	LYS	1	0.803	0.914	28.787	0.102	0.102	0.000	0.000	0.000	0.000
136	A	160	ILE	0	0.020	0.004	23.407	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	161	SER	0	0.037	0.014	22.334	0.008	0.008	0.000	0.000	0.000	0.000
138	A	162	SER	0	-0.024	-0.022	18.756	0.014	0.014	0.000	0.000	0.000	0.000
139	A	163	GLU	-1	-0.799	-0.873	17.331	-0.386	-0.386	0.000	0.000	0.000	0.000
140	A	164	LEU	0	0.009	0.000	9.539	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	165	GLN	0	-0.052	-0.013	13.420	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	166	SER	0	0.027	0.009	10.124	-0.079	-0.079	0.000	0.000	0.000	0.000
143	A	167	VAL	0	0.014	0.007	6.050	0.212	0.212	0.000	0.000	0.000	0.000
144	A	168	LYS	1	0.846	0.948	6.774	0.573	0.573	0.000	0.000	0.000	0.000
145	A	169	ILE	0	0.003	-0.019	3.574	-0.049	0.246	0.017	-0.063	-0.249	0.000
146	A	170	ASP	-1	-0.772	-0.870	7.117	-1.053	-1.053	0.000	0.000	0.000	0.000
147	A	171	GLY	0	-0.016	-0.022	9.509	-0.059	-0.059	0.000	0.000	0.000	0.000
148	A	172	LYS	1	0.887	0.953	7.546	1.555	1.555	0.000	0.000	0.000	0.000
149	A	173	GLU	-1	-0.823	-0.923	7.659	-1.532	-1.532	0.000	0.000	0.000	0.000
150	A	174	ALA	0	-0.025	-0.004	2.414	-0.708	-0.492	0.624	-0.216	-0.624	0.000
151	A	175	ILE	0	-0.009	-0.008	2.355	-0.409	0.528	1.738	-0.683	-1.993	-0.002
152	A	176	CYS	0	-0.005	-0.007	3.264	-3.348	-2.437	0.070	-0.631	-0.350	-0.005
153	A	177	GLU	-1	-0.874	-0.930	5.311	1.249	1.249	0.000	0.000	0.000	0.000
154	A	178	GLU	-1	-0.839	-0.919	6.737	-0.264	-0.264	0.000	0.000	0.000	0.000
155	A	179	ARG	1	0.856	0.916	10.165	-0.328	-0.328	0.000	0.000	0.000	0.000
156	A	180	SER	0	0.009	0.032	12.571	0.051	0.051	0.000	0.000	0.000	0.000
157	A	181	PRO	0	0.012	-0.008	15.322	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	182	LYS	1	0.876	0.915	12.340	0.747	0.747	0.000	0.000	0.000	0.000
159	A	183	ASP	-1	-0.926	-0.954	18.268	-0.205	-0.205	0.000	0.000	0.000	0.000
160	A	184	ILE	0	-0.021	0.000	18.629	0.031	0.031	0.000	0.000	0.000	0.000
161	A	185	ILE	0	-0.010	-0.003	22.377	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	186	HIS	1	0.809	0.903	19.981	0.184	0.184	0.000	0.000	0.000	0.000
163	A	187	ARG	1	0.900	0.933	25.313	0.067	0.067	0.000	0.000	0.000	0.000
164	A	188	MET	0	0.026	0.029	27.630	0.006	0.006	0.000	0.000	0.000	0.000
165	A	189	ALA	0	-0.003	0.000	31.118	0.006	0.006	0.000	0.000	0.000	0.000
166	A	190	VAL	0	0.011	0.027	33.191	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	191	GLY	0	0.031	0.017	35.313	0.005	0.005	0.000	0.000	0.000	0.000
168	A	192	VAL	0	-0.056	-0.025	35.985	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	193	ARG	1	0.779	0.865	38.682	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	194	HIS	1	0.755	0.841	34.351	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	195	ALA	0	0.046	0.029	35.199	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	196	GLY	0	0.011	-0.006	37.063	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	197	ASP	-1	-0.834	-0.882	39.486	0.023	0.023	0.000	0.000	0.000	0.000
174	A	198	ASP	-1	-0.879	-0.942	41.667	0.022	0.022	0.000	0.000	0.000	0.000
175	A	199	GLY	0	0.009	0.017	43.949	0.000	0.000	0.000	0.000	0.000	0.000
176	A	200	SER	0	-0.018	0.009	43.074	0.004	0.004	0.000	0.000	0.000	0.000
177	A	201	ALA	0	-0.024	-0.001	39.910	0.001	0.001	0.000	0.000	0.000	0.000
178	A	202	SER	0	-0.053	-0.051	38.609	0.004	0.004	0.000	0.000	0.000	0.000
179	A	203	PHE	0	0.011	0.006	39.136	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	204	ARG	1	0.801	0.864	38.195	-0.065	-0.065	0.000	0.000	0.000	0.000
181	A	205	ILE	0	-0.006	0.001	40.328	0.000	0.000	0.000	0.000	0.000	0.000
182	A	206	PRO	0	-0.025	0.019	39.450	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	207	GLY	0	0.066	0.017	42.510	0.001	0.001	0.000	0.000	0.000	0.000
184	A	208	LEU	0	-0.062	-0.039	42.053	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	209	VAL	0	-0.013	0.000	45.711	0.000	0.000	0.000	0.000	0.000	0.000
186	A	210	THR	0	0.010	-0.016	47.729	0.000	0.000	0.000	0.000	0.000	0.000
187	A	211	SER	0	-0.039	-0.035	49.910	0.000	0.000	0.000	0.000	0.000	0.000
188	A	212	ASN	0	0.053	0.012	53.265	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	213	LYS	1	0.819	0.917	55.061	0.006	0.006	0.000	0.000	0.000	0.000
190	A	214	GLY	0	0.024	0.011	51.323	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	215	THR	0	-0.102	-0.067	49.716	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	216	LEU	0	-0.019	0.006	44.068	0.002	0.002	0.000	0.000	0.000	0.000
193	A	217	LEU	0	-0.008	-0.020	47.904	0.001	0.001	0.000	0.000	0.000	0.000
194	A	218	GLY	0	0.027	0.010	44.987	0.001	0.001	0.000	0.000	0.000	0.000
195	A	219	VAL	0	-0.010	-0.004	45.932	0.000	0.000	0.000	0.000	0.000	0.000
196	A	220	TYR	0	0.030	-0.022	43.236	0.002	0.002	0.000	0.000	0.000	0.000
197	A	221	ASP	-1	-0.739	-0.832	43.974	0.046	0.046	0.000	0.000	0.000	0.000
198	A	222	VAL	0	-0.037	-0.031	43.949	0.001	0.001	0.000	0.000	0.000	0.000
199	A	223	ARG	1	0.736	0.850	41.972	-0.062	-0.062	0.000	0.000	0.000	0.000
200	A	224	TYR	0	-0.009	-0.032	43.188	0.003	0.003	0.000	0.000	0.000	0.000
201	A	225	ASN	0	-0.015	-0.024	44.082	0.001	0.001	0.000	0.000	0.000	0.000
202	A	226	SER	0	-0.016	-0.013	40.972	0.006	0.006	0.000	0.000	0.000	0.000
203	A	227	SER	0	0.027	0.018	37.176	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	228	VAL	0	-0.049	-0.018	40.127	0.001	0.001	0.000	0.000	0.000	0.000
205	A	229	ASP	-1	-0.777	-0.905	42.419	0.060	0.060	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.074	-0.036	44.623	0.001	0.001	0.000	0.000	0.000	0.000
207	A	231	GLN	0	0.001	0.001	48.360	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	232	GLU	-1	-0.751	-0.840	46.191	0.067	0.067	0.000	0.000	0.000	0.000
209	A	233	TYR	0	-0.013	-0.002	49.048	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	234	VAL	0	-0.036	-0.024	46.852	0.002	0.002	0.000	0.000	0.000	0.000
211	A	235	ASP	-1	-0.728	-0.802	48.939	0.031	0.031	0.000	0.000	0.000	0.000
212	A	236	VAL	0	0.001	-0.006	48.697	0.002	0.002	0.000	0.000	0.000	0.000
213	A	237	GLY	0	0.013	-0.007	47.779	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	238	LEU	0	-0.042	-0.037	48.171	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	239	SER	0	0.009	0.015	44.941	0.000	0.000	0.000	0.000	0.000	0.000
216	A	240	ARG	1	0.793	0.879	46.979	0.004	0.004	0.000	0.000	0.000	0.000
217	A	241	SER	0	0.024	0.022	45.098	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	242	THR	0	0.013	-0.004	47.217	0.001	0.001	0.000	0.000	0.000	0.000
219	A	243	ASP	-1	-0.801	-0.869	44.758	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	244	GLY	0	0.030	0.020	44.448	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	245	GLY	0	0.019	-0.004	42.148	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	246	LYS	1	0.755	0.882	37.135	0.043	0.043	0.000	0.000	0.000	0.000
223	A	247	THR	0	-0.077	-0.081	40.620	0.002	0.002	0.000	0.000	0.000	0.000
224	A	248	TRP	0	-0.002	-0.016	40.899	0.003	0.003	0.000	0.000	0.000	0.000
225	A	249	GLU	-1	-0.778	-0.833	44.883	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	250	LYS	1	0.960	0.971	47.297	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	251	MET	0	0.013	0.044	46.674	0.000	0.000	0.000	0.000	0.000	0.000
228	A	252	ARG	1	0.776	0.876	48.558	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	253	LEU	0	0.037	0.009	50.016	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	PRO	0	-0.062	-0.016	51.673	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	255	LEU	0	-0.012	-0.006	53.593	0.000	0.000	0.000	0.000	0.000	0.000
232	A	256	SER	0	-0.012	-0.033	53.520	0.001	0.001	0.000	0.000	0.000	0.000
233	A	257	PHE	0	0.003	-0.003	55.465	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	258	GLY	0	0.020	0.022	56.320	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	259	GLU	-1	-0.860	-0.946	57.521	0.039	0.039	0.000	0.000	0.000	0.000
236	A	260	TYR	0	-0.028	-0.011	59.921	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	261	ASP	-1	-0.893	-0.973	61.919	0.033	0.033	0.000	0.000	0.000	0.000
238	A	262	GLY	0	0.017	0.028	63.751	0.000	0.000	0.000	0.000	0.000	0.000
239	A	263	LEU	0	-0.042	-0.003	59.312	0.002	0.002	0.000	0.000	0.000	0.000
240	A	264	PRO	0	0.037	0.002	56.128	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	265	ALA	0	0.042	0.029	54.256	0.001	0.001	0.000	0.000	0.000	0.000
242	A	266	ALA	0	-0.040	-0.029	51.259	0.000	0.000	0.000	0.000	0.000	0.000
243	A	267	GLN	0	-0.035	-0.022	52.705	0.002	0.002	0.000	0.000	0.000	0.000
244	A	268	ASN	0	0.005	0.022	54.697	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	269	GLY	0	0.063	0.054	51.868	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	270	VAL	0	-0.045	-0.041	51.852	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	271	GLY	0	-0.017	-0.007	48.646	0.000	0.000	0.000	0.000	0.000	0.000
248	A	272	ASP	-1	-0.865	-0.963	45.876	0.046	0.046	0.000	0.000	0.000	0.000
249	A	273	PRO	0	-0.018	0.010	46.595	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	274	SER	0	-0.002	-0.013	48.082	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	275	ILE	0	-0.026	-0.025	48.671	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	276	LEU	0	-0.021	0.029	50.995	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	277	VAL	0	0.011	-0.002	52.833	0.000	0.000	0.000	0.000	0.000	0.000
254	A	278	ASP	-1	-0.746	-0.854	55.326	0.003	0.003	0.000	0.000	0.000	0.000
255	A	279	THR	0	0.021	-0.003	55.959	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	280	GLN	0	0.016	0.013	58.694	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	281	THR	0	-0.060	-0.054	61.710	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	282	ASN	0	-0.066	-0.035	57.234	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	283	THR	0	-0.019	-0.013	58.911	0.000	0.000	0.000	0.000	0.000	0.000
260	A	284	ILE	0	-0.047	-0.016	53.762	0.000	0.000	0.000	0.000	0.000	0.000
261	A	285	TRP	0	0.043	0.013	56.169	0.001	0.001	0.000	0.000	0.000	0.000
262	A	286	VAL	0	-0.002	-0.005	51.689	0.000	0.000	0.000	0.000	0.000	0.000
263	A	287	VAL	0	-0.007	0.000	53.470	0.000	0.000	0.000	0.000	0.000	0.000
264	A	288	ALA	0	0.013	-0.007	52.198	0.001	0.001	0.000	0.000	0.000	0.000
265	A	289	ALA	0	0.028	0.028	52.039	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	290	TRP	0	-0.043	-0.015	53.238	0.001	0.001	0.000	0.000	0.000	0.000
267	A	291	THR	0	0.002	0.002	52.772	0.001	0.001	0.000	0.000	0.000	0.000
268	A	292	HIS	1	0.812	0.913	55.567	-0.035	-0.035	0.000	0.000	0.000	0.000
269	A	293	GLY	0	0.060	0.018	57.772	0.000	0.000	0.000	0.000	0.000	0.000
270	A	294	MET	0	-0.026	-0.017	54.379	0.003	0.003	0.000	0.000	0.000	0.000
271	A	295	GLY	0	-0.005	0.011	54.017	0.003	0.003	0.000	0.000	0.000	0.000
272	A	296	ASN	0	-0.031	-0.036	48.243	0.002	0.002	0.000	0.000	0.000	0.000
273	A	297	GLN	0	0.002	0.018	48.972	0.005	0.005	0.000	0.000	0.000	0.000
274	A	298	ARG	1	0.838	0.892	44.821	-0.073	-0.073	0.000	0.000	0.000	0.000
275	A	299	ALA	0	0.128	0.060	48.820	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	300	TRP	0	-0.003	0.007	48.251	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	301	TRP	0	-0.058	-0.046	46.483	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	302	SER	0	-0.023	-0.024	51.831	0.000	0.000	0.000	0.000	0.000	0.000
279	A	303	SER	0	-0.006	0.005	54.191	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	304	HIS	0	-0.050	-0.039	56.231	0.003	0.003	0.000	0.000	0.000	0.000
281	A	305	PRO	0	-0.011	-0.002	59.279	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	306	GLY	0	0.005	0.019	62.069	0.000	0.000	0.000	0.000	0.000	0.000
283	A	307	MET	0	0.001	0.006	63.816	0.001	0.001	0.000	0.000	0.000	0.000
284	A	308	ASP	-1	-0.802	-0.900	64.294	0.032	0.032	0.000	0.000	0.000	0.000
285	A	309	LEU	0	0.010	-0.007	62.045	0.002	0.002	0.000	0.000	0.000	0.000
286	A	310	TYR	0	-0.055	-0.032	61.544	0.001	0.001	0.000	0.000	0.000	0.000
287	A	311	GLN	0	-0.034	0.006	62.468	0.001	0.001	0.000	0.000	0.000	0.000
288	A	312	THR	0	-0.041	-0.025	59.189	0.002	0.002	0.000	0.000	0.000	0.000
289	A	313	ALA	0	-0.018	-0.015	55.489	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	314	GLN	0	-0.029	-0.013	57.420	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	315	LEU	0	0.009	0.014	56.332	0.001	0.001	0.000	0.000	0.000	0.000
292	A	316	VAL	0	-0.027	-0.019	57.395	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	317	MET	0	-0.010	0.006	57.156	0.000	0.000	0.000	0.000	0.000	0.000
294	A	318	ALA	0	0.039	0.024	56.994	0.000	0.000	0.000	0.000	0.000	0.000
295	A	319	LYS	1	0.955	0.976	58.062	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	320	SER	0	-0.013	-0.007	57.530	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	321	THR	0	0.063	0.019	59.459	0.000	0.000	0.000	0.000	0.000	0.000
298	A	322	ASP	-1	-0.814	-0.880	60.063	0.001	0.001	0.000	0.000	0.000	0.000
299	A	323	ASP	-1	-0.754	-0.837	55.126	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	324	GLY	0	0.092	0.048	54.419	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	325	LYS	1	0.743	0.877	54.786	0.003	0.003	0.000	0.000	0.000	0.000
302	A	326	THR	0	-0.027	-0.029	56.494	0.002	0.002	0.000	0.000	0.000	0.000
303	A	327	TRP	0	0.038	0.004	53.795	0.000	0.000	0.000	0.000	0.000	0.000
304	A	328	SER	0	-0.045	-0.012	59.314	0.000	0.000	0.000	0.000	0.000	0.000
305	A	329	LYS	1	0.974	0.980	60.689	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	330	PRO	0	0.056	0.027	59.554	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	331	ILE	0	-0.054	-0.018	61.208	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	332	ASN	0	0.010	0.016	61.676	0.001	0.001	0.000	0.000	0.000	0.000
309	A	333	ILE	0	0.014	-0.009	59.764	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	334	THR	0	0.034	-0.004	61.462	0.000	0.000	0.000	0.000	0.000	0.000
311	A	335	GLU	-1	-0.891	-0.965	62.976	0.025	0.025	0.000	0.000	0.000	0.000
312	A	336	GLN	0	-0.059	-0.022	64.980	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	337	VAL	0	-0.037	-0.022	61.003	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	338	LYS	1	0.766	0.887	60.432	-0.035	-0.035	0.000	0.000	0.000	0.000
315	A	339	ASP	-1	-0.771	-0.845	62.438	0.031	0.031	0.000	0.000	0.000	0.000
316	A	340	PRO	0	0.034	0.003	62.909	0.002	0.002	0.000	0.000	0.000	0.000
317	A	341	SER	0	-0.080	-0.066	63.644	0.002	0.002	0.000	0.000	0.000	0.000
318	A	342	TRP	0	0.019	-0.008	58.821	0.002	0.002	0.000	0.000	0.000	0.000
319	A	343	TYR	0	0.007	0.010	56.431	0.000	0.000	0.000	0.000	0.000	0.000
320	A	344	PHE	0	0.000	0.012	50.613	0.000	0.000	0.000	0.000	0.000	0.000
321	A	345	LEU	0	-0.007	0.011	55.826	0.000	0.000	0.000	0.000	0.000	0.000
322	A	346	LEU	0	-0.038	-0.008	49.860	0.000	0.000	0.000	0.000	0.000	0.000
323	A	347	GLN	0	0.052	0.016	50.402	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	348	GLY	0	-0.013	-0.010	49.126	0.003	0.003	0.000	0.000	0.000	0.000
325	A	349	PRO	0	-0.023	-0.005	45.158	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	350	GLY	0	0.014	0.008	45.680	0.000	0.000	0.000	0.000	0.000	0.000
327	A	351	ARG	1	0.846	0.920	46.361	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	352	GLY	0	0.021	-0.002	48.946	0.002	0.002	0.000	0.000	0.000	0.000
329	A	353	ILE	0	-0.060	-0.037	51.609	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	354	THR	0	-0.005	-0.007	54.037	0.002	0.002	0.000	0.000	0.000	0.000
331	A	355	MET	0	-0.046	-0.012	56.635	0.000	0.000	0.000	0.000	0.000	0.000
332	A	356	SER	0	0.040	-0.016	58.452	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	357	ASP	-1	-0.853	-0.896	60.255	0.005	0.005	0.000	0.000	0.000	0.000
334	A	358	GLY	0	0.029	0.023	61.854	0.000	0.000	0.000	0.000	0.000	0.000
335	A	359	THR	0	-0.111	-0.076	60.952	0.001	0.001	0.000	0.000	0.000	0.000
336	A	360	LEU	0	-0.044	0.006	58.837	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	361	VAL	0	0.023	-0.006	55.516	0.001	0.001	0.000	0.000	0.000	0.000
338	A	362	PHE	0	0.040	0.012	52.499	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	363	PRO	0	0.012	0.010	49.841	0.001	0.001	0.000	0.000	0.000	0.000
340	A	364	THR	0	-0.070	-0.043	52.582	0.000	0.000	0.000	0.000	0.000	0.000
341	A	365	GLN	0	0.056	0.019	47.853	0.003	0.003	0.000	0.000	0.000	0.000
342	A	366	PHE	0	0.032	0.013	52.799	0.000	0.000	0.000	0.000	0.000	0.000
343	A	367	ILE	0	-0.014	0.011	51.324	0.001	0.001	0.000	0.000	0.000	0.000
344	A	368	ASP	-1	-0.752	-0.852	54.860	0.044	0.044	0.000	0.000	0.000	0.000
345	A	369	SER	0	0.068	0.024	57.712	0.002	0.002	0.000	0.000	0.000	0.000
346	A	370	THR	0	-0.090	-0.068	57.184	0.002	0.002	0.000	0.000	0.000	0.000
347	A	371	ARG	1	0.843	0.916	52.457	-0.055	-0.055	0.000	0.000	0.000	0.000
348	A	372	VAL	0	-0.025	-0.004	51.870	0.004	0.004	0.000	0.000	0.000	0.000
349	A	373	PRO	0	-0.040	-0.014	48.809	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	374	ASN	0	-0.019	-0.027	51.645	0.001	0.001	0.000	0.000	0.000	0.000
351	A	375	ALA	0	0.064	0.043	49.743	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	376	GLY	0	0.024	-0.001	51.899	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	377	ILE	0	-0.038	-0.006	53.639	0.000	0.000	0.000	0.000	0.000	0.000
354	A	378	MET	0	-0.023	0.001	56.082	0.000	0.000	0.000	0.000	0.000	0.000
355	A	379	TYR	0	-0.016	-0.027	58.286	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	380	SER	0	0.032	0.032	60.835	0.000	0.000	0.000	0.000	0.000	0.000
357	A	381	LYS	1	0.881	0.927	63.340	-0.009	-0.009	0.000	0.000	0.000	0.000
358	A	382	ASP	-1	-0.846	-0.905	65.996	0.010	0.010	0.000	0.000	0.000	0.000
359	A	383	ARG	1	0.809	0.882	62.792	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	384	GLY	0	0.068	0.027	63.210	0.000	0.000	0.000	0.000	0.000	0.000
361	A	385	LYS	1	0.837	0.936	63.921	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	386	THR	0	-0.071	-0.055	66.874	0.001	0.001	0.000	0.000	0.000	0.000
363	A	387	TRP	0	0.036	0.007	58.930	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	388	LYS	1	0.913	0.954	63.086	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	389	MET	0	0.075	0.059	58.121	0.000	0.000	0.000	0.000	0.000	0.000
366	A	390	HIS	0	-0.042	-0.014	61.247	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	391	ASN	0	0.008	0.008	60.498	0.002	0.002	0.000	0.000	0.000	0.000
368	A	392	MET	0	-0.026	-0.002	55.447	0.000	0.000	0.000	0.000	0.000	0.000
369	A	393	ALA	0	-0.010	0.004	52.662	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	394	ARG	1	0.815	0.896	47.062	-0.044	-0.044	0.000	0.000	0.000	0.000
371	A	395	THR	0	0.058	0.036	52.396	0.001	0.001	0.000	0.000	0.000	0.000
372	A	396	ASN	0	0.045	0.022	47.249	0.001	0.001	0.000	0.000	0.000	0.000
373	A	397	THR	0	-0.030	-0.010	47.176	0.002	0.002	0.000	0.000	0.000	0.000
374	A	398	THR	0	0.004	-0.007	45.370	0.000	0.000	0.000	0.000	0.000	0.000
375	A	399	GLU	-1	-0.749	-0.826	42.705	0.055	0.055	0.000	0.000	0.000	0.000
376	A	400	ALA	0	0.035	0.010	45.523	0.001	0.001	0.000	0.000	0.000	0.000
377	A	401	GLN	0	-0.017	-0.005	44.798	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	402	VAL	0	-0.006	-0.009	47.572	0.001	0.001	0.000	0.000	0.000	0.000
379	A	403	VAL	0	0.000	0.009	47.832	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	404	GLU	-1	-0.736	-0.854	50.900	0.005	0.005	0.000	0.000	0.000	0.000
381	A	405	THR	0	-0.007	0.011	50.375	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	406	GLU	-1	-0.779	-0.882	52.956	0.000	0.000	0.000	0.000	0.000	0.000
383	A	407	PRO	0	0.013	0.006	56.549	0.002	0.002	0.000	0.000	0.000	0.000
384	A	408	GLY	0	-0.053	-0.020	59.613	0.000	0.000	0.000	0.000	0.000	0.000
385	A	409	VAL	0	-0.067	-0.033	55.325	0.002	0.002	0.000	0.000	0.000	0.000
386	A	410	LEU	0	-0.007	-0.008	54.434	0.000	0.000	0.000	0.000	0.000	0.000
387	A	411	MET	0	-0.011	-0.005	47.989	0.002	0.002	0.000	0.000	0.000	0.000
388	A	412	LEU	0	-0.025	-0.021	49.859	0.000	0.000	0.000	0.000	0.000	0.000
389	A	413	ASN	0	0.049	0.034	42.355	0.006	0.006	0.000	0.000	0.000	0.000
390	A	414	MET	0	-0.023	-0.020	45.633	0.001	0.001	0.000	0.000	0.000	0.000
391	A	415	ARG	1	0.836	0.914	41.498	-0.067	-0.067	0.000	0.000	0.000	0.000
392	A	416	ASP	-1	-0.837	-0.928	42.478	0.055	0.055	0.000	0.000	0.000	0.000
393	A	417	ASN	0	-0.021	-0.022	42.290	0.005	0.005	0.000	0.000	0.000	0.000
394	A	418	ARG	1	0.784	0.886	42.926	-0.050	-0.050	0.000	0.000	0.000	0.000
395	A	419	GLY	0	-0.017	-0.009	39.768	0.005	0.005	0.000	0.000	0.000	0.000
396	A	420	GLY	0	0.049	0.026	36.666	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	421	SER	0	-0.028	-0.033	36.944	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	422	ARG	1	0.847	0.941	39.333	-0.045	-0.045	0.000	0.000	0.000	0.000
399	A	423	ALA	0	-0.004	0.012	41.691	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	424	VAL	0	-0.012	-0.013	44.841	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	425	ALA	0	0.019	0.006	47.558	0.001	0.001	0.000	0.000	0.000	0.000
402	A	426	ILE	0	0.015	0.011	51.225	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	427	THR	0	0.027	0.028	54.069	0.001	0.001	0.000	0.000	0.000	0.000
404	A	428	LYS	1	0.916	0.945	57.439	-0.007	-0.007	0.000	0.000	0.000	0.000
405	A	429	ASP	-1	-0.824	-0.878	60.258	0.016	0.016	0.000	0.000	0.000	0.000
406	A	430	LEU	0	-0.029	-0.024	59.766	0.001	0.001	0.000	0.000	0.000	0.000
407	A	431	GLY	0	0.064	0.020	58.735	0.001	0.001	0.000	0.000	0.000	0.000
408	A	432	LYS	1	0.838	0.934	59.651	-0.014	-0.014	0.000	0.000	0.000	0.000
409	A	433	THR	0	-0.065	-0.062	60.926	0.001	0.001	0.000	0.000	0.000	0.000
410	A	434	TRP	0	0.022	-0.002	53.933	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	435	THR	0	-0.050	-0.017	54.939	0.000	0.000	0.000	0.000	0.000	0.000
412	A	436	GLU	-1	-0.839	-0.913	49.145	0.036	0.036	0.000	0.000	0.000	0.000
413	A	437	HIS	0	0.046	0.048	47.177	0.001	0.001	0.000	0.000	0.000	0.000
414	A	438	PRO	0	0.045	0.007	47.665	0.003	0.003	0.000	0.000	0.000	0.000
415	A	439	SER	0	0.011	-0.005	43.456	0.004	0.004	0.000	0.000	0.000	0.000
416	A	440	SER	0	-0.064	-0.018	43.398	0.004	0.004	0.000	0.000	0.000	0.000
417	A	441	ARG	1	0.807	0.894	41.366	-0.060	-0.060	0.000	0.000	0.000	0.000
418	A	442	LYS	1	0.842	0.908	40.268	-0.030	-0.030	0.000	0.000	0.000	0.000
419	A	443	ALA	0	0.026	0.032	38.902	0.001	0.001	0.000	0.000	0.000	0.000
420	A	444	LEU	0	-0.020	0.005	37.328	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	445	GLN	0	-0.031	-0.008	30.061	0.011	0.011	0.000	0.000	0.000	0.000
422	A	446	GLU	-1	-0.760	-0.893	35.260	0.056	0.056	0.000	0.000	0.000	0.000
423	A	447	PRO	0	-0.035	-0.005	32.778	0.004	0.004	0.000	0.000	0.000	0.000
424	A	448	VAL	0	-0.036	-0.004	34.898	0.004	0.004	0.000	0.000	0.000	0.000
425	A	449	CYS	0	-0.069	-0.027	36.580	0.007	0.007	0.000	0.000	0.000	0.000
426	A	450	MET	0	0.060	0.081	38.700	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	451	ALA	0	-0.028	-0.042	38.892	0.002	0.002	0.000	0.000	0.000	0.000
428	A	452	SER	0	-0.006	0.016	40.015	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	453	LEU	0	0.003	-0.017	41.367	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	454	ILE	0	-0.029	-0.015	43.728	0.000	0.000	0.000	0.000	0.000	0.000
431	A	455	HIS	0	0.006	-0.014	45.531	0.001	0.001	0.000	0.000	0.000	0.000
432	A	456	VAL	0	-0.057	-0.027	45.809	0.000	0.000	0.000	0.000	0.000	0.000
433	A	457	GLU	-1	-0.827	-0.916	48.799	-0.009	-0.009	0.000	0.000	0.000	0.000
434	A	458	ALA	0	-0.030	-0.003	50.668	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	459	GLU	-1	-0.879	-0.938	51.600	-0.018	-0.018	0.000	0.000	0.000	0.000
436	A	460	ASP	-1	-0.904	-0.953	51.147	-0.018	-0.018	0.000	0.000	0.000	0.000
437	A	461	ASN	0	-0.074	-0.063	46.648	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	462	VAL	0	-0.077	-0.049	45.028	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	463	LEU	0	-0.091	-0.050	42.163	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	464	ASP	-1	-0.918	-0.937	46.600	-0.028	-0.028	0.000	0.000	0.000	0.000
441	A	465	LYS	1	0.918	0.957	46.230	0.029	0.029	0.000	0.000	0.000	0.000
442	A	466	ASP	-1	-0.771	-0.863	48.689	-0.011	-0.011	0.000	0.000	0.000	0.000
443	A	467	ILE	0	-0.069	-0.030	43.316	0.000	0.000	0.000	0.000	0.000	0.000
444	A	468	LEU	0	0.017	0.024	44.150	0.002	0.002	0.000	0.000	0.000	0.000
445	A	469	LEU	0	-0.017	-0.012	40.069	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	470	PHE	0	0.051	0.003	37.030	0.005	0.005	0.000	0.000	0.000	0.000
447	A	471	SER	0	0.007	0.015	36.224	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	472	ASN	0	0.011	0.000	34.973	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	473	PRO	0	0.048	0.022	31.604	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	474	ASN	0	0.026	0.035	29.128	0.003	0.003	0.000	0.000	0.000	0.000
451	A	475	THR	0	-0.049	-0.014	27.636	0.000	0.000	0.000	0.000	0.000	0.000
452	A	476	THR	0	0.036	0.015	30.347	0.000	0.000	0.000	0.000	0.000	0.000
453	A	477	ARG	1	0.918	0.937	29.387	-0.153	-0.153	0.000	0.000	0.000	0.000
454	A	478	GLY	0	0.029	0.032	28.749	0.007	0.007	0.000	0.000	0.000	0.000
455	A	479	ARG	1	0.860	0.921	29.838	-0.105	-0.105	0.000	0.000	0.000	0.000
456	A	480	ASN	0	0.042	0.020	26.301	-0.006	-0.006	0.000	0.000	0.000	0.000
457	A	481	HIS	1	0.909	0.926	22.462	-0.102	-0.102	0.000	0.000	0.000	0.000
458	A	482	ILE	0	0.013	0.044	27.670	-0.005	-0.005	0.000	0.000	0.000	0.000
459	A	483	THR	0	-0.053	-0.055	30.028	-0.011	-0.011	0.000	0.000	0.000	0.000
460	A	484	ILE	0	-0.001	0.005	31.942	0.005	0.005	0.000	0.000	0.000	0.000
461	A	485	LYS	1	0.830	0.902	32.823	-0.030	-0.030	0.000	0.000	0.000	0.000
462	A	486	ALA	0	0.038	0.015	36.402	0.002	0.002	0.000	0.000	0.000	0.000
463	A	487	SER	0	-0.045	-0.012	39.233	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	488	LEU	0	0.018	-0.016	41.577	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	489	ASP	-1	-0.812	-0.870	43.866	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	490	ASP	-1	-0.810	-0.921	46.369	0.007	0.007	0.000	0.000	0.000	0.000
467	A	491	GLY	0	0.011	-0.001	43.742	0.003	0.003	0.000	0.000	0.000	0.000
468	A	492	LEU	0	-0.095	-0.039	43.954	0.005	0.005	0.000	0.000	0.000	0.000
469	A	493	THR	0	-0.050	-0.065	39.137	0.004	0.004	0.000	0.000	0.000	0.000
470	A	494	TRP	0	-0.029	-0.017	37.408	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	495	LEU	0	0.012	0.015	36.067	0.003	0.003	0.000	0.000	0.000	0.000
472	A	496	PRO	0	0.000	0.000	30.493	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	497	GLU	-1	-0.838	-0.938	31.846	-0.044	-0.044	0.000	0.000	0.000	0.000
474	A	498	HIS	1	0.774	0.901	33.257	0.037	0.037	0.000	0.000	0.000	0.000
475	A	499	GLN	0	0.053	0.027	30.939	0.016	0.016	0.000	0.000	0.000	0.000
476	A	500	LEU	0	0.014	0.004	29.291	-0.011	-0.011	0.000	0.000	0.000	0.000
477	A	501	MET	0	-0.053	-0.005	24.782	0.013	0.013	0.000	0.000	0.000	0.000
478	A	502	LEU	0	-0.046	-0.020	28.202	-0.013	-0.013	0.000	0.000	0.000	0.000
479	A	503	ASP	-1	-0.706	-0.854	26.793	0.052	0.052	0.000	0.000	0.000	0.000
480	A	504	GLU	-1	-0.856	-0.917	20.222	0.043	0.043	0.000	0.000	0.000	0.000
481	A	505	GLY	0	-0.012	-0.003	23.984	0.026	0.026	0.000	0.000	0.000	0.000
482	A	506	GLU	-1	-0.847	-0.916	24.952	0.149	0.149	0.000	0.000	0.000	0.000
483	A	507	GLY	0	0.032	0.009	27.021	-0.006	-0.006	0.000	0.000	0.000	0.000
484	A	508	TRP	0	-0.061	-0.037	30.528	0.006	0.006	0.000	0.000	0.000	0.000
485	A	509	GLY	0	-0.020	-0.010	33.603	0.001	0.001	0.000	0.000	0.000	0.000
486	A	510	TYR	0	-0.036	-0.050	34.579	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	511	SER	0	-0.029	-0.043	36.620	0.000	0.000	0.000	0.000	0.000	0.000
488	A	512	CYS	0	-0.003	0.018	38.692	0.000	0.000	0.000	0.000	0.000	0.000
489	A	513	LEU	0	0.042	0.021	38.571	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	514	THR	0	0.011	-0.011	42.042	0.003	0.003	0.000	0.000	0.000	0.000
491	A	515	MET	0	0.020	0.037	43.181	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	516	ILE	0	-0.047	-0.009	41.309	0.002	0.002	0.000	0.000	0.000	0.000
493	A	517	ASP	-1	-0.784	-0.877	45.554	-0.035	-0.035	0.000	0.000	0.000	0.000
494	A	518	ARG	1	0.898	0.941	46.955	0.028	0.028	0.000	0.000	0.000	0.000
495	A	519	GLU	-1	-0.849	-0.919	43.485	-0.054	-0.054	0.000	0.000	0.000	0.000
496	A	520	THR	0	-0.057	-0.038	40.612	-0.006	-0.006	0.000	0.000	0.000	0.000
497	A	521	ILE	0	0.052	0.038	38.246	0.004	0.004	0.000	0.000	0.000	0.000
498	A	522	GLY	0	0.017	0.001	40.101	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	523	ILE	0	-0.059	-0.026	35.684	0.004	0.004	0.000	0.000	0.000	0.000
500	A	524	LEU	0	0.010	0.009	38.471	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	525	TYR	0	-0.031	-0.057	31.333	0.007	0.007	0.000	0.000	0.000	0.000
502	A	526	GLU	-1	-0.682	-0.806	35.138	0.064	0.064	0.000	0.000	0.000	0.000
503	A	527	SER	0	-0.076	-0.012	30.305	0.003	0.003	0.000	0.000	0.000	0.000
504	A	528	SER	0	-0.056	-0.052	26.410	0.004	0.004	0.000	0.000	0.000	0.000
505	A	529	ALA	0	-0.033	-0.024	27.844	0.006	0.006	0.000	0.000	0.000	0.000
506	A	530	ALA	0	-0.002	-0.024	29.234	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	531	HIS	0	-0.004	0.004	32.927	-0.005	-0.005	0.000	0.000	0.000	0.000
508	A	532	MET	0	-0.028	0.015	35.762	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	533	THR	0	-0.003	-0.017	32.423	-0.006	-0.006	0.000	0.000	0.000	0.000
510	A	534	PHE	0	0.020	0.009	35.617	0.001	0.001	0.000	0.000	0.000	0.000
511	A	535	GLN	0	0.000	-0.014	30.555	0.003	0.003	0.000	0.000	0.000	0.000
512	A	536	ALA	0	0.043	0.032	35.996	0.004	0.004	0.000	0.000	0.000	0.000
513	A	537	VAL	0	-0.045	-0.029	34.572	-0.008	-0.008	0.000	0.000	0.000	0.000
514	A	538	LYS	1	0.826	0.904	37.094	0.053	0.053	0.000	0.000	0.000	0.000
515	A	539	LEU	0	0.082	0.023	38.092	-0.003	-0.003	0.000	0.000	0.000	0.000
516	A	540	LYS	1	0.910	0.951	39.364	0.055	0.055	0.000	0.000	0.000	0.000
517	A	541	ASP	-1	-0.818	-0.874	33.824	-0.087	-0.087	0.000	0.000	0.000	0.000
518	A	542	LEU	0	-0.008	0.017	34.443	-0.005	-0.005	0.000	0.000	0.000	0.000
519	A	543	ILE	0	-0.007	0.007	35.825	0.001	0.001	0.000	0.000	0.000	0.000
520	A	544	ARG	1	0.902	0.946	32.030	0.084	0.084	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:THR)