FMO DATABASE

FMODB ID: 94962

Calculation Name: 1SZQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SZQ

Chain ID: A

ChEMBL ID:

UniProt ID: P77243

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	473
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9199320.202791
FMO2-HF: Nuclear repulsion	9013219.94304
FMO2-HF: Total energy	-186100.259751
FMO2-MP2: Total energy	-186641.701889

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:11:GLU)

Summations of interaction energy for fragment #1(A:11:GLU)

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.
85.773	89.354	0.409	-1.606	-2.384	0.005

Interaction energy analysis for fragmet #1(A:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.949 / q_NPA : -0.993

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	13	ASP	-1	-0.709	-0.845	3.758	32.384	34.144	-0.009	-0.862	-0.889	0.002
4	A	14	ARG	1	0.880	0.936	6.116	-21.827	-21.827	0.000	0.000	0.000	0.000
5	A	15	GLU	-1	-0.774	-0.857	7.551	23.048	23.048	0.000	0.000	0.000	0.000
6	A	16	ILE	0	-0.029	-0.023	7.729	-1.779	-1.779	0.000	0.000	0.000	0.000
7	A	17	VAL	0	-0.004	-0.013	5.253	-0.951	-0.951	0.000	0.000	0.000	0.000
8	A	18	ASP	-1	-0.835	-0.904	8.602	19.162	19.162	0.000	0.000	0.000	0.000
9	A	19	ILE	0	-0.059	-0.031	11.727	-1.460	-1.460	0.000	0.000	0.000	0.000
10	A	20	VAL	0	-0.005	-0.017	10.588	-1.273	-1.273	0.000	0.000	0.000	0.000
11	A	21	ASP	-1	-0.838	-0.915	10.892	21.652	21.652	0.000	0.000	0.000	0.000
12	A	22	TYR	0	-0.109	-0.075	13.609	-1.332	-1.332	0.000	0.000	0.000	0.000
13	A	23	VAL	0	-0.041	-0.041	15.896	-1.024	-1.024	0.000	0.000	0.000	0.000
14	A	24	MET	0	-0.025	0.011	14.273	0.103	0.103	0.000	0.000	0.000	0.000
15	A	25	ASN	0	-0.040	-0.029	15.090	-1.046	-1.046	0.000	0.000	0.000	0.000
16	A	26	TYR	0	-0.034	0.012	18.912	-0.703	-0.703	0.000	0.000	0.000	0.000
17	A	27	GLU	-1	-0.882	-0.946	20.694	11.543	11.543	0.000	0.000	0.000	0.000
18	A	28	ILE	0	-0.037	-0.012	24.411	-0.179	-0.179	0.000	0.000	0.000	0.000
19	A	29	SER	0	0.007	-0.002	26.688	-0.210	-0.210	0.000	0.000	0.000	0.000
20	A	30	SER	0	-0.034	-0.032	29.378	-0.408	-0.408	0.000	0.000	0.000	0.000
21	A	31	LYS	1	0.956	0.954	31.349	-8.133	-8.133	0.000	0.000	0.000	0.000
22	A	32	VAL	0	0.088	0.045	34.167	-0.101	-0.101	0.000	0.000	0.000	0.000
23	A	33	ALA	0	0.028	0.023	29.927	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	34	TYR	0	-0.026	-0.047	28.780	-0.070	-0.070	0.000	0.000	0.000	0.000
25	A	35	ASP	-1	-0.852	-0.910	33.423	7.731	7.731	0.000	0.000	0.000	0.000
26	A	36	THR	0	-0.048	-0.026	33.818	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	37	ALA	0	0.045	0.012	31.759	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	38	HIS	0	-0.069	-0.036	33.624	0.026	0.026	0.000	0.000	0.000	0.000
29	A	39	TYR	0	0.033	-0.001	36.784	-0.075	-0.075	0.000	0.000	0.000	0.000
30	A	40	CYS	0	-0.010	0.007	33.860	0.002	0.002	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.006	0.027	34.516	0.052	0.052	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.013	-0.017	36.259	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	43	ASP	-1	-0.838	-0.908	38.565	7.638	7.638	0.000	0.000	0.000	0.000
34	A	44	THR	0	0.023	-0.013	34.035	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	45	LEU	0	-0.041	-0.018	36.857	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	46	GLY	0	-0.004	-0.007	38.939	-0.125	-0.125	0.000	0.000	0.000	0.000
37	A	47	CYS	0	-0.027	-0.015	39.044	-0.181	-0.181	0.000	0.000	0.000	0.000
38	A	48	GLY	0	0.011	0.009	39.358	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	49	LEU	0	-0.042	-0.027	40.052	-0.091	-0.091	0.000	0.000	0.000	0.000
40	A	50	GLU	-1	-0.875	-0.948	43.510	6.700	6.700	0.000	0.000	0.000	0.000
41	A	51	ALA	0	0.050	0.023	41.172	-0.095	-0.095	0.000	0.000	0.000	0.000
42	A	52	LEU	0	0.003	0.015	41.946	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	53	GLU	-1	-0.915	-0.949	44.531	6.315	6.315	0.000	0.000	0.000	0.000
44	A	54	TYR	0	-0.001	0.006	44.623	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	55	PRO	0	0.025	-0.020	45.005	0.179	0.179	0.000	0.000	0.000	0.000
46	A	56	ALA	0	-0.037	-0.025	43.820	0.100	0.100	0.000	0.000	0.000	0.000
47	A	57	CYS	0	0.020	0.020	39.416	0.194	0.194	0.000	0.000	0.000	0.000
48	A	58	LYS	1	0.921	0.952	40.802	-6.540	-6.540	0.000	0.000	0.000	0.000
49	A	59	LYS	1	0.866	0.940	41.745	-7.484	-7.484	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.058	-0.031	37.072	0.029	0.029	0.000	0.000	0.000	0.000
51	A	61	LEU	0	-0.053	-0.001	37.609	0.226	0.226	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.032	0.016	38.780	-0.124	-0.124	0.000	0.000	0.000	0.000
53	A	63	PRO	0	-0.054	-0.044	37.007	0.231	0.231	0.000	0.000	0.000	0.000
54	A	64	ILE	0	0.036	0.025	32.691	-0.138	-0.138	0.000	0.000	0.000	0.000
55	A	65	VAL	0	0.024	0.012	37.324	-0.169	-0.169	0.000	0.000	0.000	0.000
56	A	66	PRO	0	0.003	0.018	40.159	0.014	0.014	0.000	0.000	0.000	0.000
57	A	67	GLY	0	0.021	0.011	43.184	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	68	THR	0	-0.061	-0.056	37.136	0.031	0.031	0.000	0.000	0.000	0.000
59	A	69	VAL	0	-0.013	-0.001	40.078	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.001	0.000	34.081	0.128	0.128	0.000	0.000	0.000	0.000
61	A	71	PRO	0	0.004	-0.003	35.435	-0.140	-0.140	0.000	0.000	0.000	0.000
62	A	72	ASN	0	-0.031	-0.023	34.714	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	73	GLY	0	0.026	0.024	34.781	0.228	0.228	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.010	-0.012	31.902	-0.140	-0.140	0.000	0.000	0.000	0.000
65	A	75	ARG	1	0.865	0.955	35.218	-7.869	-7.869	0.000	0.000	0.000	0.000
66	A	76	VAL	0	0.005	0.003	36.005	0.066	0.066	0.000	0.000	0.000	0.000
67	A	77	PRO	0	0.023	0.000	37.078	-0.235	-0.235	0.000	0.000	0.000	0.000
68	A	78	GLY	0	0.068	0.022	40.161	0.029	0.029	0.000	0.000	0.000	0.000
69	A	79	THR	0	-0.061	-0.020	41.171	-0.095	-0.095	0.000	0.000	0.000	0.000
70	A	80	GLN	0	0.027	0.006	43.709	0.066	0.066	0.000	0.000	0.000	0.000
71	A	81	PHE	0	0.003	0.004	39.340	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	82	GLN	0	0.005	-0.027	38.404	0.103	0.103	0.000	0.000	0.000	0.000
73	A	83	LEU	0	-0.019	0.012	34.627	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	84	ASP	-1	-0.789	-0.869	30.433	10.057	10.057	0.000	0.000	0.000	0.000
75	A	85	PRO	0	0.056	0.017	27.401	-0.086	-0.086	0.000	0.000	0.000	0.000
76	A	86	VAL	0	0.044	0.020	25.505	0.085	0.085	0.000	0.000	0.000	0.000
77	A	87	GLN	0	0.036	0.047	28.096	0.249	0.249	0.000	0.000	0.000	0.000
78	A	88	ALA	0	-0.031	-0.028	31.594	-0.231	-0.231	0.000	0.000	0.000	0.000
79	A	89	ALA	0	0.005	0.015	28.095	-0.179	-0.179	0.000	0.000	0.000	0.000
80	A	90	PHE	0	-0.031	-0.002	30.111	-0.130	-0.130	0.000	0.000	0.000	0.000
81	A	91	ASN	0	-0.005	-0.009	31.433	-0.439	-0.439	0.000	0.000	0.000	0.000
82	A	92	ILE	0	0.033	0.018	32.584	-0.183	-0.183	0.000	0.000	0.000	0.000
83	A	93	GLY	0	0.066	0.017	31.449	-0.124	-0.124	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.042	-0.026	32.404	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	95	MET	0	-0.070	-0.030	34.945	-0.167	-0.167	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.038	-0.010	32.101	-0.156	-0.156	0.000	0.000	0.000	0.000
87	A	97	ARG	1	0.900	0.982	33.150	-9.025	-9.025	0.000	0.000	0.000	0.000
88	A	98	TRP	0	-0.052	-0.035	35.923	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	99	LEU	0	0.011	-0.005	38.730	0.001	0.001	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.988	-0.975	37.511	8.192	8.192	0.000	0.000	0.000	0.000
91	A	101	PHE	0	0.006	0.005	39.322	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	102	ASN	0	0.082	0.022	33.750	-0.256	-0.256	0.000	0.000	0.000	0.000
93	A	103	ASP	-1	-0.774	-0.859	32.966	9.223	9.223	0.000	0.000	0.000	0.000
94	A	104	THR	0	-0.049	-0.034	33.705	0.147	0.147	0.000	0.000	0.000	0.000
95	A	105	TRP	0	0.010	0.009	26.722	-0.240	-0.240	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.003	0.008	30.796	0.218	0.218	0.000	0.000	0.000	0.000
97	A	107	ALA	0	0.008	0.007	27.811	0.025	0.025	0.000	0.000	0.000	0.000
98	A	108	ALA	0	-0.001	0.027	26.065	-0.210	-0.210	0.000	0.000	0.000	0.000
99	A	109	GLU	-1	-0.812	-0.887	25.839	11.078	11.078	0.000	0.000	0.000	0.000
100	A	110	TRP	0	0.003	0.003	28.062	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	111	GLY	0	0.021	-0.004	29.245	0.322	0.322	0.000	0.000	0.000	0.000
102	A	112	HIS	1	0.815	0.886	30.216	-9.335	-9.335	0.000	0.000	0.000	0.000
103	A	113	PRO	0	0.051	0.049	27.476	0.071	0.071	0.000	0.000	0.000	0.000
104	A	114	SER	0	0.015	-0.021	28.622	0.218	0.218	0.000	0.000	0.000	0.000
105	A	115	ASP	-1	-0.819	-0.947	29.045	9.679	9.679	0.000	0.000	0.000	0.000
106	A	116	ASN	0	-0.025	-0.017	24.725	0.392	0.392	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.003	0.004	27.213	0.172	0.172	0.000	0.000	0.000	0.000
108	A	118	GLY	0	0.020	0.001	29.786	-0.151	-0.151	0.000	0.000	0.000	0.000
109	A	119	GLY	0	0.047	0.007	26.016	-0.110	-0.110	0.000	0.000	0.000	0.000
110	A	120	ILE	0	-0.027	-0.005	25.534	0.092	0.092	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.036	0.008	27.303	-0.063	-0.063	0.000	0.000	0.000	0.000
112	A	122	ALA	0	-0.016	0.016	29.130	-0.174	-0.174	0.000	0.000	0.000	0.000
113	A	123	THR	0	0.014	-0.001	24.465	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	124	ALA	0	0.049	0.017	27.659	-0.050	-0.050	0.000	0.000	0.000	0.000
115	A	125	ASP	-1	-0.786	-0.897	29.427	8.466	8.466	0.000	0.000	0.000	0.000
116	A	126	TRP	0	-0.006	-0.004	25.653	0.015	0.015	0.000	0.000	0.000	0.000
117	A	127	LEU	0	0.026	0.017	25.446	-0.149	-0.149	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.015	-0.003	29.830	-0.182	-0.182	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.801	0.886	32.974	-8.464	-8.464	0.000	0.000	0.000	0.000
120	A	130	ASN	0	-0.018	-0.011	31.089	-0.276	-0.276	0.000	0.000	0.000	0.000
121	A	131	ALA	0	-0.012	-0.002	31.697	-0.129	-0.129	0.000	0.000	0.000	0.000
122	A	132	VAL	0	0.022	0.015	33.295	-0.177	-0.177	0.000	0.000	0.000	0.000
123	A	133	ALA	0	-0.031	-0.001	36.194	-0.180	-0.180	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.091	-0.044	33.665	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	135	GLY	0	-0.007	-0.008	35.869	0.055	0.055	0.000	0.000	0.000	0.000
126	A	136	LYS	1	0.878	0.944	31.264	-9.287	-9.287	0.000	0.000	0.000	0.000
127	A	137	ALA	0	0.007	-0.001	32.840	-0.170	-0.170	0.000	0.000	0.000	0.000
128	A	138	PRO	0	-0.019	-0.001	32.031	0.316	0.316	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.022	0.023	27.347	0.029	0.029	0.000	0.000	0.000	0.000
130	A	140	THR	0	0.027	0.022	31.578	-0.276	-0.276	0.000	0.000	0.000	0.000
131	A	141	MET	0	0.017	-0.006	32.198	0.371	0.371	0.000	0.000	0.000	0.000
132	A	142	LYS	1	0.939	0.989	30.978	-9.176	-9.176	0.000	0.000	0.000	0.000
133	A	143	GLN	0	0.031	-0.001	27.237	-0.087	-0.087	0.000	0.000	0.000	0.000
134	A	144	VAL	0	0.015	0.035	27.981	0.377	0.377	0.000	0.000	0.000	0.000
135	A	145	LEU	0	0.012	0.001	29.491	0.158	0.158	0.000	0.000	0.000	0.000
136	A	146	THR	0	-0.021	0.003	25.356	0.042	0.042	0.000	0.000	0.000	0.000
137	A	147	ALA	0	0.027	0.024	24.826	0.344	0.344	0.000	0.000	0.000	0.000
138	A	148	MET	0	-0.040	-0.025	25.431	0.230	0.230	0.000	0.000	0.000	0.000
139	A	149	ILE	0	0.016	0.015	25.835	0.158	0.158	0.000	0.000	0.000	0.000
140	A	150	LYS	1	0.933	0.982	20.717	-13.132	-13.132	0.000	0.000	0.000	0.000
141	A	151	ALA	0	-0.001	-0.004	22.103	0.506	0.506	0.000	0.000	0.000	0.000
142	A	152	HIS	0	0.005	-0.014	23.632	0.381	0.381	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.743	-0.872	21.781	11.691	11.691	0.000	0.000	0.000	0.000
144	A	154	ILE	0	0.012	0.015	17.939	0.208	0.208	0.000	0.000	0.000	0.000
145	A	155	GLN	0	0.057	0.025	20.360	0.204	0.204	0.000	0.000	0.000	0.000
146	A	156	GLY	0	-0.003	-0.024	22.789	-0.080	-0.080	0.000	0.000	0.000	0.000
147	A	157	CYS	0	-0.010	-0.015	20.701	-0.290	-0.290	0.000	0.000	0.000	0.000
148	A	158	ILE	0	-0.014	0.015	17.279	0.042	0.042	0.000	0.000	0.000	0.000
149	A	159	ALA	0	0.010	0.000	20.505	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	160	LEU	0	-0.033	-0.005	23.524	-0.495	-0.495	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.799	-0.903	23.115	11.255	11.255	0.000	0.000	0.000	0.000
152	A	162	ASN	0	-0.078	-0.025	19.697	0.291	0.291	0.000	0.000	0.000	0.000
153	A	163	SER	0	-0.005	0.004	22.860	-0.233	-0.233	0.000	0.000	0.000	0.000
154	A	164	PHE	0	0.071	-0.006	19.817	0.163	0.163	0.000	0.000	0.000	0.000
155	A	165	ASN	0	-0.028	-0.021	25.152	-0.250	-0.250	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.899	0.947	27.654	-10.617	-10.617	0.000	0.000	0.000	0.000
157	A	167	VAL	0	-0.051	-0.026	23.612	-0.247	-0.247	0.000	0.000	0.000	0.000
158	A	168	GLY	0	-0.006	0.015	26.807	0.135	0.135	0.000	0.000	0.000	0.000
159	A	169	LEU	0	0.012	0.009	22.275	-0.244	-0.244	0.000	0.000	0.000	0.000
160	A	170	ASP	-1	-0.775	-0.867	26.463	10.038	10.038	0.000	0.000	0.000	0.000
161	A	171	HIS	0	0.075	0.034	25.735	0.129	0.129	0.000	0.000	0.000	0.000
162	A	172	VAL	0	-0.068	-0.032	25.282	0.320	0.320	0.000	0.000	0.000	0.000
163	A	173	LEU	0	0.038	0.027	20.047	0.166	0.166	0.000	0.000	0.000	0.000
164	A	174	LEU	0	0.010	0.006	20.552	0.554	0.554	0.000	0.000	0.000	0.000
165	A	175	VAL	0	-0.055	-0.005	21.675	0.216	0.216	0.000	0.000	0.000	0.000
166	A	176	LYS	1	0.848	0.924	19.730	-14.267	-14.267	0.000	0.000	0.000	0.000
167	A	177	VAL	0	0.017	0.021	15.930	0.271	0.271	0.000	0.000	0.000	0.000
168	A	178	ALA	0	0.011	0.004	17.922	0.513	0.513	0.000	0.000	0.000	0.000
169	A	179	SER	0	-0.008	-0.035	20.258	-0.157	-0.157	0.000	0.000	0.000	0.000
170	A	180	THR	0	-0.045	-0.024	15.917	-0.164	-0.164	0.000	0.000	0.000	0.000
171	A	181	ALA	0	0.013	0.012	16.184	0.286	0.286	0.000	0.000	0.000	0.000
172	A	182	VAL	0	0.013	-0.004	17.130	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	183	VAL	0	-0.040	-0.022	20.542	-0.375	-0.375	0.000	0.000	0.000	0.000
174	A	184	ALA	0	-0.003	-0.010	16.108	-0.212	-0.212	0.000	0.000	0.000	0.000
175	A	185	GLU	-1	-0.898	-0.970	17.773	14.150	14.150	0.000	0.000	0.000	0.000
176	A	186	MET	0	-0.019	0.025	18.644	-0.646	-0.646	0.000	0.000	0.000	0.000
177	A	187	LEU	0	-0.124	-0.076	20.436	-0.671	-0.671	0.000	0.000	0.000	0.000
178	A	188	GLY	0	-0.043	-0.009	20.483	-0.209	-0.209	0.000	0.000	0.000	0.000
179	A	189	LEU	0	-0.061	-0.007	15.855	0.103	0.103	0.000	0.000	0.000	0.000
180	A	190	THR	0	-0.008	-0.021	13.220	0.604	0.604	0.000	0.000	0.000	0.000
181	A	191	ARG	1	0.949	0.971	6.727	-27.974	-27.974	0.000	0.000	0.000	0.000
182	A	192	GLU	-1	-0.871	-0.919	6.494	37.287	37.287	0.000	0.000	0.000	0.000
183	A	193	GLU	-1	-0.763	-0.868	9.374	19.099	19.099	0.000	0.000	0.000	0.000
184	A	194	ILE	0	-0.015	-0.026	12.287	-0.037	-0.037	0.000	0.000	0.000	0.000
185	A	195	LEU	0	-0.019	-0.010	6.170	-0.651	-0.651	0.000	0.000	0.000	0.000
186	A	196	ASN	0	-0.025	-0.032	7.766	-0.689	-0.689	0.000	0.000	0.000	0.000
187	A	197	ALA	0	0.020	0.023	9.925	-0.710	-0.710	0.000	0.000	0.000	0.000
188	A	198	VAL	0	0.001	-0.009	11.444	-0.741	-0.741	0.000	0.000	0.000	0.000
189	A	199	SER	0	-0.069	-0.020	8.522	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	200	LEU	0	0.036	0.005	10.555	-0.794	-0.794	0.000	0.000	0.000	0.000
191	A	201	ALA	0	-0.039	-0.018	13.391	-1.264	-1.264	0.000	0.000	0.000	0.000
192	A	202	TRP	0	-0.012	-0.020	12.014	-1.674	-1.674	0.000	0.000	0.000	0.000
193	A	203	VAL	0	-0.024	0.012	11.964	-0.578	-0.578	0.000	0.000	0.000	0.000
194	A	204	ASP	-1	-0.788	-0.858	14.768	14.361	14.361	0.000	0.000	0.000	0.000
195	A	205	GLY	0	-0.019	-0.006	18.003	-0.133	-0.133	0.000	0.000	0.000	0.000
196	A	206	GLN	0	0.006	-0.004	18.411	-1.183	-1.183	0.000	0.000	0.000	0.000
197	A	207	SER	0	-0.026	-0.021	22.712	-0.439	-0.439	0.000	0.000	0.000	0.000
198	A	208	LEU	0	0.058	0.037	26.444	0.075	0.075	0.000	0.000	0.000	0.000
199	A	209	ARG	1	0.928	0.950	29.004	-10.035	-10.035	0.000	0.000	0.000	0.000
200	A	210	THR	0	0.011	-0.005	31.661	-0.224	-0.224	0.000	0.000	0.000	0.000
201	A	211	TYR	0	-0.024	-0.007	30.204	-0.302	-0.302	0.000	0.000	0.000	0.000
202	A	212	ARG	1	0.762	0.826	30.779	-9.907	-9.907	0.000	0.000	0.000	0.000
203	A	213	HIS	0	0.021	0.033	34.924	0.129	0.129	0.000	0.000	0.000	0.000
204	A	214	ALA	0	0.026	0.046	38.692	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	215	PRO	0	-0.003	-0.022	41.485	0.106	0.106	0.000	0.000	0.000	0.000
206	A	216	ASN	0	0.019	-0.007	38.820	-0.128	-0.128	0.000	0.000	0.000	0.000
207	A	217	THR	0	-0.045	-0.014	39.316	0.171	0.171	0.000	0.000	0.000	0.000
208	A	218	GLY	0	0.079	0.040	38.941	-0.207	-0.207	0.000	0.000	0.000	0.000
209	A	219	THR	0	0.024	-0.015	38.981	0.180	0.180	0.000	0.000	0.000	0.000
210	A	220	ARG	1	0.974	1.019	29.287	-10.108	-10.108	0.000	0.000	0.000	0.000
211	A	221	LYS	1	0.922	0.960	34.176	-7.518	-7.518	0.000	0.000	0.000	0.000
212	A	222	SER	0	-0.032	-0.019	35.240	0.069	0.069	0.000	0.000	0.000	0.000
213	A	223	TRP	0	0.026	0.015	31.647	0.088	0.088	0.000	0.000	0.000	0.000
214	A	224	ALA	0	-0.039	-0.007	30.244	0.244	0.244	0.000	0.000	0.000	0.000
215	A	225	ALA	0	0.046	0.026	28.510	0.362	0.362	0.000	0.000	0.000	0.000
216	A	226	GLY	0	0.016	0.012	28.247	0.309	0.309	0.000	0.000	0.000	0.000
217	A	227	ASP	-1	-0.929	-0.979	27.929	11.141	11.141	0.000	0.000	0.000	0.000
218	A	228	ALA	0	0.020	0.017	24.581	0.376	0.376	0.000	0.000	0.000	0.000
219	A	229	THR	0	-0.010	-0.008	23.983	0.448	0.448	0.000	0.000	0.000	0.000
220	A	230	SER	0	-0.051	-0.055	24.863	0.302	0.302	0.000	0.000	0.000	0.000
221	A	231	ARG	1	0.868	0.905	20.727	-14.184	-14.184	0.000	0.000	0.000	0.000
222	A	232	ALA	0	0.009	0.016	20.392	0.553	0.553	0.000	0.000	0.000	0.000
223	A	233	VAL	0	-0.010	0.008	20.479	0.512	0.512	0.000	0.000	0.000	0.000
224	A	234	ARG	1	0.930	0.968	22.119	-12.792	-12.792	0.000	0.000	0.000	0.000
225	A	235	LEU	0	-0.017	-0.020	17.198	0.087	0.087	0.000	0.000	0.000	0.000
226	A	236	ALA	0	0.037	0.024	17.561	0.732	0.732	0.000	0.000	0.000	0.000
227	A	237	LEU	0	-0.043	-0.030	18.438	0.230	0.230	0.000	0.000	0.000	0.000
228	A	238	MET	0	-0.034	-0.016	18.130	-0.468	-0.468	0.000	0.000	0.000	0.000
229	A	239	ALA	0	0.063	0.056	14.256	0.228	0.228	0.000	0.000	0.000	0.000
230	A	240	LYS	1	0.952	0.979	15.666	-12.599	-12.599	0.000	0.000	0.000	0.000
231	A	241	THR	0	-0.178	-0.100	18.225	-0.320	-0.320	0.000	0.000	0.000	0.000
232	A	242	GLY	0	0.043	0.016	15.147	-0.365	-0.365	0.000	0.000	0.000	0.000
233	A	243	GLU	-1	-1.020	-0.988	14.203	20.220	20.220	0.000	0.000	0.000	0.000
234	A	244	MET	0	0.016	0.009	9.821	1.209	1.209	0.000	0.000	0.000	0.000
235	A	245	GLY	0	-0.002	-0.009	8.258	-1.456	-1.456	0.000	0.000	0.000	0.000
236	A	246	TYR	0	-0.040	-0.037	7.309	2.073	2.073	0.000	0.000	0.000	0.000
237	A	247	PRO	0	0.043	0.007	2.520	-6.862	-5.170	0.419	-0.723	-1.388	0.003
238	A	248	SER	0	0.078	0.039	4.480	-5.710	-5.581	-0.001	-0.021	-0.107	0.000
239	A	249	ALA	0	-0.041	-0.012	6.864	-4.080	-4.080	0.000	0.000	0.000	0.000
240	A	250	LEU	0	-0.073	-0.027	9.806	-2.992	-2.992	0.000	0.000	0.000	0.000
241	A	251	THR	0	-0.004	-0.037	7.761	-0.643	-0.643	0.000	0.000	0.000	0.000
242	A	252	ALA	0	-0.024	0.003	9.370	-0.689	-0.689	0.000	0.000	0.000	0.000
243	A	253	PRO	0	-0.036	-0.020	9.784	-2.189	-2.189	0.000	0.000	0.000	0.000
244	A	254	VAL	0	0.038	0.016	12.894	-1.153	-1.153	0.000	0.000	0.000	0.000
245	A	255	TRP	0	-0.063	-0.037	12.953	-1.539	-1.539	0.000	0.000	0.000	0.000
246	A	256	GLY	0	0.049	0.045	12.549	0.292	0.292	0.000	0.000	0.000	0.000
247	A	257	PHE	0	-0.011	-0.026	13.094	-2.079	-2.079	0.000	0.000	0.000	0.000
248	A	258	TYR	0	-0.013	-0.053	12.346	-2.094	-2.094	0.000	0.000	0.000	0.000
249	A	259	ASP	-1	-0.842	-0.925	15.036	18.216	18.216	0.000	0.000	0.000	0.000
250	A	260	VAL	0	-0.078	-0.004	17.090	-1.138	-1.138	0.000	0.000	0.000	0.000
251	A	261	SER	0	-0.070	-0.057	19.012	-1.166	-1.166	0.000	0.000	0.000	0.000
252	A	262	PHE	0	-0.088	-0.046	18.881	-1.020	-1.020	0.000	0.000	0.000	0.000
253	A	263	LYS	1	0.902	0.946	20.669	-11.803	-11.803	0.000	0.000	0.000	0.000
254	A	264	GLY	0	0.055	0.035	18.362	-0.497	-0.497	0.000	0.000	0.000	0.000
255	A	265	GLU	-1	-1.015	-0.984	18.255	14.388	14.388	0.000	0.000	0.000	0.000
256	A	266	SER	0	0.012	-0.010	14.658	1.211	1.211	0.000	0.000	0.000	0.000
257	A	267	PHE	0	-0.063	-0.024	15.018	-1.087	-1.087	0.000	0.000	0.000	0.000
258	A	268	ARG	1	0.882	0.935	16.410	-12.535	-12.535	0.000	0.000	0.000	0.000
259	A	269	PHE	0	0.016	-0.004	14.555	-0.376	-0.376	0.000	0.000	0.000	0.000
260	A	270	GLN	0	-0.028	-0.031	19.249	-0.086	-0.086	0.000	0.000	0.000	0.000
261	A	271	ARG	1	0.902	0.964	21.237	-11.161	-11.161	0.000	0.000	0.000	0.000
262	A	272	PRO	0	-0.008	-0.003	18.442	0.437	0.437	0.000	0.000	0.000	0.000
263	A	273	TYR	0	0.011	0.001	14.848	-0.807	-0.807	0.000	0.000	0.000	0.000
264	A	274	GLY	0	0.031	0.001	19.891	0.080	0.080	0.000	0.000	0.000	0.000
265	A	275	SER	0	-0.056	-0.030	23.039	0.172	0.172	0.000	0.000	0.000	0.000
266	A	276	TYR	0	-0.034	-0.038	25.728	-0.322	-0.322	0.000	0.000	0.000	0.000
267	A	277	VAL	0	-0.013	0.017	24.971	-0.374	-0.374	0.000	0.000	0.000	0.000
268	A	278	MET	0	-0.030	-0.018	27.918	-0.232	-0.232	0.000	0.000	0.000	0.000
269	A	279	GLU	-1	-0.855	-0.894	29.997	9.292	9.292	0.000	0.000	0.000	0.000
270	A	280	ASN	0	-0.072	-0.048	30.675	-0.547	-0.547	0.000	0.000	0.000	0.000
271	A	281	VAL	0	-0.043	0.010	31.946	-0.091	-0.091	0.000	0.000	0.000	0.000
272	A	282	LEU	0	-0.005	0.011	33.395	-0.277	-0.277	0.000	0.000	0.000	0.000
273	A	283	PHE	0	0.021	-0.004	36.235	0.149	0.149	0.000	0.000	0.000	0.000
274	A	284	LYS	1	0.854	0.944	37.753	-8.252	-8.252	0.000	0.000	0.000	0.000
275	A	285	ILE	0	-0.036	-0.018	41.734	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	286	SER	0	0.026	0.019	44.707	-0.182	-0.182	0.000	0.000	0.000	0.000
277	A	287	PHE	0	0.024	0.014	47.472	0.004	0.004	0.000	0.000	0.000	0.000
278	A	288	PRO	0	-0.011	0.013	47.289	0.163	0.163	0.000	0.000	0.000	0.000
279	A	289	ALA	0	0.055	0.045	46.730	-0.089	-0.089	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.779	-0.880	40.501	7.762	7.762	0.000	0.000	0.000	0.000
281	A	291	PHE	0	0.054	0.004	38.681	-0.097	-0.097	0.000	0.000	0.000	0.000
282	A	292	HIS	0	-0.042	-0.004	37.948	0.072	0.072	0.000	0.000	0.000	0.000
283	A	293	SER	0	-0.008	-0.019	42.732	-0.163	-0.163	0.000	0.000	0.000	0.000
284	A	294	GLN	0	-0.081	-0.041	43.737	-0.253	-0.253	0.000	0.000	0.000	0.000
285	A	295	THR	0	0.042	0.023	44.959	-0.125	-0.125	0.000	0.000	0.000	0.000
286	A	296	ALA	0	-0.001	0.006	47.446	-0.124	-0.124	0.000	0.000	0.000	0.000
287	A	297	VAL	0	0.006	-0.006	49.610	-0.147	-0.147	0.000	0.000	0.000	0.000
288	A	298	GLU	-1	-0.831	-0.922	47.528	6.324	6.324	0.000	0.000	0.000	0.000
289	A	299	ALA	0	0.032	0.035	51.716	-0.118	-0.118	0.000	0.000	0.000	0.000
290	A	300	ALA	0	0.020	0.003	53.618	-0.128	-0.128	0.000	0.000	0.000	0.000
291	A	301	MET	0	-0.069	-0.030	54.539	-0.130	-0.130	0.000	0.000	0.000	0.000
292	A	302	THR	0	-0.025	-0.017	54.905	-0.082	-0.082	0.000	0.000	0.000	0.000
293	A	303	LEU	0	-0.003	-0.011	56.818	-0.101	-0.101	0.000	0.000	0.000	0.000
294	A	304	TYR	0	-0.020	0.010	59.495	-0.133	-0.133	0.000	0.000	0.000	0.000
295	A	305	GLU	-1	-0.960	-0.987	59.484	5.096	5.096	0.000	0.000	0.000	0.000
296	A	306	GLN	0	-0.008	0.002	59.989	-0.048	-0.048	0.000	0.000	0.000	0.000
297	A	307	MET	0	-0.049	-0.027	63.496	-0.049	-0.049	0.000	0.000	0.000	0.000
298	A	308	GLN	0	0.027	0.033	65.509	-0.113	-0.113	0.000	0.000	0.000	0.000
299	A	309	ALA	0	-0.036	-0.004	66.800	-0.087	-0.087	0.000	0.000	0.000	0.000
300	A	310	ALA	0	-0.060	-0.017	67.893	-0.071	-0.071	0.000	0.000	0.000	0.000
301	A	311	GLY	0	-0.042	-0.024	69.545	-0.051	-0.051	0.000	0.000	0.000	0.000
302	A	312	LYS	1	0.829	0.927	67.935	-4.519	-4.519	0.000	0.000	0.000	0.000
303	A	313	THR	0	0.035	0.006	67.488	0.053	0.053	0.000	0.000	0.000	0.000
304	A	314	ALA	0	0.029	0.001	63.697	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	315	ALA	0	-0.086	-0.053	65.465	0.027	0.027	0.000	0.000	0.000	0.000
306	A	316	ASP	-1	-0.852	-0.917	68.372	4.430	4.430	0.000	0.000	0.000	0.000
307	A	317	ILE	0	-0.041	0.007	62.532	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	318	GLU	-1	-0.933	-0.991	65.810	4.596	4.596	0.000	0.000	0.000	0.000
309	A	319	LYS	1	0.912	0.964	60.317	-5.069	-5.069	0.000	0.000	0.000	0.000
310	A	320	VAL	0	0.000	0.002	56.864	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	321	THR	0	0.028	0.019	55.195	0.056	0.056	0.000	0.000	0.000	0.000
312	A	322	ILE	0	-0.034	-0.038	50.396	0.011	0.011	0.000	0.000	0.000	0.000
313	A	323	ARG	1	0.786	0.884	49.021	-6.019	-6.019	0.000	0.000	0.000	0.000
314	A	324	THR	0	0.043	0.008	45.905	0.107	0.107	0.000	0.000	0.000	0.000
315	A	325	HIS	0	0.024	-0.002	40.858	0.124	0.124	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.852	-0.938	38.907	7.763	7.763	0.000	0.000	0.000	0.000
317	A	327	ALA	0	-0.037	-0.016	38.527	-0.039	-0.039	0.000	0.000	0.000	0.000
318	A	328	CYS	0	0.007	-0.003	40.135	-0.042	-0.042	0.000	0.000	0.000	0.000
319	A	329	ILE	0	0.009	0.015	43.345	-0.071	-0.071	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.852	0.922	38.263	-7.871	-7.871	0.000	0.000	0.000	0.000
321	A	331	ILE	0	-0.057	-0.015	38.191	0.092	0.092	0.000	0.000	0.000	0.000
322	A	332	ILE	0	-0.020	-0.005	42.430	-0.059	-0.059	0.000	0.000	0.000	0.000
323	A	333	ASP	-1	-0.840	-0.908	45.678	6.101	6.101	0.000	0.000	0.000	0.000
324	A	334	LYS	1	0.899	0.974	47.163	-6.587	-6.587	0.000	0.000	0.000	0.000
325	A	335	LYS	1	0.927	0.979	50.267	-6.112	-6.112	0.000	0.000	0.000	0.000
326	A	336	GLY	0	0.023	0.020	53.655	0.059	0.059	0.000	0.000	0.000	0.000
327	A	337	PRO	0	-0.004	-0.018	56.216	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.008	-0.006	52.579	0.111	0.111	0.000	0.000	0.000	0.000
329	A	339	ASN	0	-0.050	-0.011	53.227	-0.185	-0.185	0.000	0.000	0.000	0.000
330	A	340	ASN	0	0.041	0.019	50.451	0.030	0.030	0.000	0.000	0.000	0.000
331	A	341	PRO	0	0.070	0.015	51.916	0.049	0.049	0.000	0.000	0.000	0.000
332	A	342	ALA	0	0.019	0.012	47.150	0.051	0.051	0.000	0.000	0.000	0.000
333	A	343	ASP	-1	-0.894	-0.947	48.254	6.450	6.450	0.000	0.000	0.000	0.000
334	A	344	ARG	1	0.768	0.867	50.067	-5.688	-5.688	0.000	0.000	0.000	0.000
335	A	345	ASP	-1	-0.897	-0.947	47.285	6.638	6.638	0.000	0.000	0.000	0.000
336	A	346	HIS	0	-0.077	-0.054	43.060	0.294	0.294	0.000	0.000	0.000	0.000
337	A	347	CYS	0	-0.055	-0.009	47.112	-0.029	-0.029	0.000	0.000	0.000	0.000
338	A	348	ILE	0	0.090	0.037	48.617	-0.095	-0.095	0.000	0.000	0.000	0.000
339	A	349	GLN	0	0.003	-0.044	50.156	0.030	0.030	0.000	0.000	0.000	0.000
340	A	350	TYR	0	-0.035	-0.061	52.964	-0.149	-0.149	0.000	0.000	0.000	0.000
341	A	351	MET	0	-0.024	0.000	47.126	-0.065	-0.065	0.000	0.000	0.000	0.000
342	A	352	VAL	0	0.014	0.017	52.543	-0.020	-0.020	0.000	0.000	0.000	0.000
343	A	353	ALA	0	0.021	0.008	54.396	-0.101	-0.101	0.000	0.000	0.000	0.000
344	A	354	ILE	0	0.015	0.009	56.173	-0.113	-0.113	0.000	0.000	0.000	0.000
345	A	355	PRO	0	-0.029	-0.004	54.512	-0.109	-0.109	0.000	0.000	0.000	0.000
346	A	356	LEU	0	0.031	0.016	57.738	-0.094	-0.094	0.000	0.000	0.000	0.000
347	A	357	LEU	0	-0.047	-0.016	60.216	-0.117	-0.117	0.000	0.000	0.000	0.000
348	A	358	PHE	0	-0.095	-0.061	60.201	-0.090	-0.090	0.000	0.000	0.000	0.000
349	A	359	GLY	0	0.056	0.046	59.929	-0.034	-0.034	0.000	0.000	0.000	0.000
350	A	360	ARG	1	0.777	0.844	57.201	-5.271	-5.271	0.000	0.000	0.000	0.000
351	A	361	LEU	0	0.042	0.010	51.257	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	362	THR	0	-0.060	-0.041	53.266	0.083	0.083	0.000	0.000	0.000	0.000
353	A	363	ALA	0	0.078	0.015	50.831	-0.031	-0.031	0.000	0.000	0.000	0.000
354	A	364	ALA	0	0.038	0.016	52.589	-0.008	-0.008	0.000	0.000	0.000	0.000
355	A	365	ASP	-1	-0.780	-0.846	55.802	5.429	5.429	0.000	0.000	0.000	0.000
356	A	366	TYR	0	-0.009	0.004	49.795	-0.065	-0.065	0.000	0.000	0.000	0.000
357	A	367	GLU	-1	-0.896	-0.960	53.838	5.893	5.893	0.000	0.000	0.000	0.000
358	A	368	ASP	-1	-0.803	-0.914	56.641	5.521	5.521	0.000	0.000	0.000	0.000
359	A	369	ASN	0	-0.125	-0.062	59.314	-0.141	-0.141	0.000	0.000	0.000	0.000
360	A	370	VAL	0	0.033	0.022	59.549	-0.095	-0.095	0.000	0.000	0.000	0.000
361	A	371	ALA	0	-0.015	-0.001	58.603	-0.048	-0.048	0.000	0.000	0.000	0.000
362	A	372	GLN	0	-0.042	-0.009	60.470	-0.090	-0.090	0.000	0.000	0.000	0.000
363	A	373	ASP	-1	-0.824	-0.905	63.836	4.762	4.762	0.000	0.000	0.000	0.000
364	A	374	LYS	1	1.003	0.981	63.854	-4.658	-4.658	0.000	0.000	0.000	0.000
365	A	375	ARG	1	0.858	0.929	65.122	-4.725	-4.725	0.000	0.000	0.000	0.000
366	A	376	ILE	0	0.028	0.034	59.050	0.025	0.025	0.000	0.000	0.000	0.000
367	A	377	ASP	-1	-0.893	-0.960	60.501	5.341	5.341	0.000	0.000	0.000	0.000
368	A	378	ALA	0	-0.006	0.007	61.561	0.006	0.006	0.000	0.000	0.000	0.000
369	A	379	LEU	0	-0.034	-0.019	60.434	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	380	ARG	1	0.894	0.922	55.800	-5.495	-5.495	0.000	0.000	0.000	0.000
371	A	381	GLU	-1	-0.972	-0.965	58.541	5.261	5.261	0.000	0.000	0.000	0.000
372	A	382	LYS	1	0.820	0.927	60.494	-4.799	-4.799	0.000	0.000	0.000	0.000
373	A	383	ILE	0	-0.061	-0.010	54.841	0.027	0.027	0.000	0.000	0.000	0.000
374	A	384	ASN	0	-0.052	-0.028	55.142	0.073	0.073	0.000	0.000	0.000	0.000
375	A	385	CYS	0	0.021	0.007	50.286	-0.027	-0.027	0.000	0.000	0.000	0.000
376	A	386	PHE	0	-0.056	-0.013	50.439	0.014	0.014	0.000	0.000	0.000	0.000
377	A	387	GLU	-1	-0.870	-0.943	43.097	7.125	7.125	0.000	0.000	0.000	0.000
378	A	388	ASP	-1	-0.801	-0.893	46.310	6.296	6.296	0.000	0.000	0.000	0.000
379	A	389	PRO	0	0.002	-0.015	43.508	0.139	0.139	0.000	0.000	0.000	0.000
380	A	390	ALA	0	0.022	0.013	42.393	0.191	0.191	0.000	0.000	0.000	0.000
381	A	391	PHE	0	0.022	0.015	42.312	0.129	0.129	0.000	0.000	0.000	0.000
382	A	392	THR	0	-0.023	-0.034	38.992	0.140	0.140	0.000	0.000	0.000	0.000
383	A	393	ALA	0	-0.031	-0.002	38.328	0.251	0.251	0.000	0.000	0.000	0.000
384	A	394	ASP	-1	-0.843	-0.944	37.432	7.444	7.444	0.000	0.000	0.000	0.000
385	A	395	TYR	0	-0.145	-0.081	35.335	0.273	0.273	0.000	0.000	0.000	0.000
386	A	396	HIS	0	-0.034	-0.031	33.605	0.379	0.379	0.000	0.000	0.000	0.000
387	A	397	ASP	-1	-0.799	-0.879	33.075	8.572	8.572	0.000	0.000	0.000	0.000
388	A	398	PRO	0	-0.028	-0.007	29.745	-0.062	-0.062	0.000	0.000	0.000	0.000
389	A	399	GLU	-1	-0.924	-0.937	31.856	8.575	8.575	0.000	0.000	0.000	0.000
390	A	400	LYS	1	0.832	0.933	34.340	-7.593	-7.593	0.000	0.000	0.000	0.000
391	A	401	ARG	1	0.895	0.957	29.970	-9.413	-9.413	0.000	0.000	0.000	0.000
392	A	402	ALA	0	-0.018	-0.005	35.834	-0.064	-0.064	0.000	0.000	0.000	0.000
393	A	403	ILE	0	-0.010	-0.016	38.817	0.126	0.126	0.000	0.000	0.000	0.000
394	A	404	ALA	0	-0.010	0.020	41.407	-0.129	-0.129	0.000	0.000	0.000	0.000
395	A	405	ASN	0	-0.014	-0.015	44.747	0.027	0.027	0.000	0.000	0.000	0.000
396	A	406	ALA	0	0.038	0.035	48.100	-0.033	-0.033	0.000	0.000	0.000	0.000
397	A	407	ILE	0	-0.030	0.005	51.557	0.004	0.004	0.000	0.000	0.000	0.000
398	A	408	THR	0	0.040	0.023	54.794	-0.061	-0.061	0.000	0.000	0.000	0.000
399	A	409	LEU	0	-0.022	-0.013	58.159	0.001	0.001	0.000	0.000	0.000	0.000
400	A	410	GLU	-1	-0.878	-0.947	61.368	4.942	4.942	0.000	0.000	0.000	0.000
401	A	411	PHE	0	0.032	-0.014	64.394	0.013	0.013	0.000	0.000	0.000	0.000
402	A	412	THR	0	0.028	0.021	67.612	-0.034	-0.034	0.000	0.000	0.000	0.000
403	A	413	ASP	-1	-0.951	-0.964	70.705	4.282	4.282	0.000	0.000	0.000	0.000
404	A	414	GLY	0	-0.002	0.010	70.779	-0.051	-0.051	0.000	0.000	0.000	0.000
405	A	415	THR	0	-0.097	-0.061	68.931	0.059	0.059	0.000	0.000	0.000	0.000
406	A	416	ARG	1	0.965	0.976	63.667	-4.694	-4.694	0.000	0.000	0.000	0.000
407	A	417	PHE	0	-0.017	-0.015	61.881	-0.048	-0.048	0.000	0.000	0.000	0.000
408	A	418	GLU	-1	-0.968	-0.982	59.821	5.034	5.034	0.000	0.000	0.000	0.000
409	A	419	GLU	-1	-0.838	-0.905	53.750	5.802	5.802	0.000	0.000	0.000	0.000
410	A	420	VAL	0	0.012	0.013	53.956	0.029	0.029	0.000	0.000	0.000	0.000
411	A	421	VAL	0	-0.014	-0.019	49.467	0.094	0.094	0.000	0.000	0.000	0.000
412	A	422	VAL	0	-0.007	0.005	47.286	-0.009	-0.009	0.000	0.000	0.000	0.000
413	A	423	GLU	-1	-0.892	-0.972	44.011	6.759	6.759	0.000	0.000	0.000	0.000
414	A	424	TYR	0	0.003	-0.019	39.787	0.219	0.219	0.000	0.000	0.000	0.000
415	A	425	PRO	0	0.031	0.022	41.274	-0.121	-0.121	0.000	0.000	0.000	0.000
416	A	426	ILE	0	0.057	0.020	43.359	0.109	0.109	0.000	0.000	0.000	0.000
417	A	427	GLY	0	-0.014	-0.001	41.809	0.027	0.027	0.000	0.000	0.000	0.000
418	A	428	HIS	0	0.008	0.001	37.594	0.138	0.138	0.000	0.000	0.000	0.000
419	A	429	ALA	0	0.012	0.004	36.175	-0.140	-0.140	0.000	0.000	0.000	0.000
420	A	430	ARG	1	0.839	0.912	37.942	-7.603	-7.603	0.000	0.000	0.000	0.000
421	A	431	ARG	1	0.837	0.917	41.100	-6.669	-6.669	0.000	0.000	0.000	0.000
422	A	432	ARG	1	0.909	0.967	36.079	-8.075	-8.075	0.000	0.000	0.000	0.000
423	A	433	GLN	0	0.012	0.018	42.833	0.024	0.024	0.000	0.000	0.000	0.000
424	A	434	ASP	-1	-0.858	-0.930	46.182	6.174	6.174	0.000	0.000	0.000	0.000
425	A	435	GLY	0	-0.007	-0.012	44.156	-0.047	-0.047	0.000	0.000	0.000	0.000
426	A	436	ILE	0	-0.022	-0.015	41.335	-0.009	-0.009	0.000	0.000	0.000	0.000
427	A	437	PRO	0	-0.027	-0.019	44.889	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	438	LYS	1	1.012	1.005	47.291	-6.161	-6.161	0.000	0.000	0.000	0.000
429	A	439	LEU	0	-0.028	0.008	40.285	0.014	0.014	0.000	0.000	0.000	0.000
430	A	440	VAL	0	-0.015	-0.017	44.931	0.032	0.032	0.000	0.000	0.000	0.000
431	A	441	ASP	-1	-0.941	-0.978	46.548	6.235	6.235	0.000	0.000	0.000	0.000
432	A	442	LYS	1	0.910	0.964	41.634	-7.471	-7.471	0.000	0.000	0.000	0.000
433	A	443	PHE	0	-0.031	-0.027	42.519	-0.014	-0.014	0.000	0.000	0.000	0.000
434	A	444	LYS	1	0.915	0.946	45.618	-6.084	-6.084	0.000	0.000	0.000	0.000
435	A	445	ILE	0	0.020	0.017	49.111	-0.064	-0.064	0.000	0.000	0.000	0.000
436	A	446	ASN	0	0.035	0.014	44.401	-0.124	-0.124	0.000	0.000	0.000	0.000
437	A	447	LEU	0	-0.038	-0.006	45.015	-0.015	-0.015	0.000	0.000	0.000	0.000
438	A	448	ALA	0	-0.029	-0.022	47.833	-0.044	-0.044	0.000	0.000	0.000	0.000
439	A	449	ARG	1	0.842	0.949	47.347	-6.555	-6.555	0.000	0.000	0.000	0.000
440	A	450	GLN	0	-0.058	-0.028	45.897	-0.027	-0.027	0.000	0.000	0.000	0.000
441	A	451	PHE	0	-0.042	-0.001	44.462	-0.038	-0.038	0.000	0.000	0.000	0.000
442	A	452	PRO	0	0.019	0.026	50.519	-0.108	-0.108	0.000	0.000	0.000	0.000
443	A	453	THR	0	0.071	0.015	53.051	0.089	0.089	0.000	0.000	0.000	0.000
444	A	454	ARG	1	0.962	0.966	54.099	-5.569	-5.569	0.000	0.000	0.000	0.000
445	A	455	GLN	0	-0.021	-0.020	47.297	-0.089	-0.089	0.000	0.000	0.000	0.000
446	A	456	GLN	0	-0.004	-0.007	49.261	0.103	0.103	0.000	0.000	0.000	0.000
447	A	457	GLN	0	-0.004	-0.005	49.928	0.055	0.055	0.000	0.000	0.000	0.000
448	A	458	ARG	1	0.942	0.977	48.392	-6.126	-6.126	0.000	0.000	0.000	0.000
449	A	459	ILE	0	0.010	0.016	44.025	0.085	0.085	0.000	0.000	0.000	0.000
450	A	460	LEU	0	0.021	0.018	45.541	0.129	0.129	0.000	0.000	0.000	0.000
451	A	461	GLU	-1	-0.920	-0.977	46.900	6.081	6.081	0.000	0.000	0.000	0.000
452	A	462	VAL	0	-0.068	-0.026	42.625	0.039	0.039	0.000	0.000	0.000	0.000
453	A	463	SER	0	0.004	0.000	42.201	0.203	0.203	0.000	0.000	0.000	0.000
454	A	464	LEU	0	-0.009	0.004	42.423	0.132	0.132	0.000	0.000	0.000	0.000
455	A	465	ASP	-1	-0.854	-0.912	44.195	6.859	6.859	0.000	0.000	0.000	0.000
456	A	466	ARG	1	0.874	0.911	35.619	-8.051	-8.051	0.000	0.000	0.000	0.000
457	A	467	ALA	0	0.025	0.024	39.879	0.176	0.176	0.000	0.000	0.000	0.000
458	A	468	ARG	1	0.924	0.969	40.972	-6.555	-6.555	0.000	0.000	0.000	0.000
459	A	469	LEU	0	-0.033	-0.027	37.914	0.126	0.126	0.000	0.000	0.000	0.000
460	A	470	GLU	-1	-0.882	-0.950	35.545	8.604	8.604	0.000	0.000	0.000	0.000
461	A	471	GLN	0	-0.011	-0.016	36.043	0.244	0.244	0.000	0.000	0.000	0.000
462	A	472	MET	0	-0.034	0.014	38.271	-0.034	-0.034	0.000	0.000	0.000	0.000
463	A	473	PRO	0	0.032	0.011	35.978	0.286	0.286	0.000	0.000	0.000	0.000
464	A	474	VAL	0	0.004	-0.027	31.913	-0.167	-0.167	0.000	0.000	0.000	0.000
465	A	475	ASN	0	0.007	-0.014	35.336	0.022	0.022	0.000	0.000	0.000	0.000
466	A	476	GLU	-1	-0.940	-0.970	37.293	7.297	7.297	0.000	0.000	0.000	0.000
467	A	477	TYR	0	-0.007	-0.015	37.867	-0.183	-0.183	0.000	0.000	0.000	0.000
468	A	478	LEU	0	-0.011	-0.012	34.855	-0.154	-0.154	0.000	0.000	0.000	0.000
469	A	479	ASP	-1	-0.858	-0.936	39.429	7.433	7.433	0.000	0.000	0.000	0.000
470	A	480	LEU	0	-0.058	-0.025	42.397	-0.230	-0.230	0.000	0.000	0.000	0.000
471	A	481	TYR	0	-0.014	-0.015	41.428	-0.184	-0.184	0.000	0.000	0.000	0.000
472	A	482	VAL	0	-0.016	0.013	42.428	0.023	0.023	0.000	0.000	0.000	0.000
473	A	483	ILE	0	-0.032	-0.006	44.475	-0.230	-0.230	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLU)