FMO DATABASE

FMODB ID: 527QZ

Calculation Name: 5AFF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AFF

Chain ID: A

ChEMBL ID:

UniProt ID: G0SHQ2

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	568
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10933791.980851
FMO2-HF: Nuclear repulsion	10715015.361415
FMO2-HF: Total energy	-218776.619436
FMO2-MP2: Total energy	-219421.050522

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:26:PRO)

Summations of interaction energy for fragment #1(A:26:PRO)

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.
0.045	4.576	1.195	-1.889	-3.839	-0.002

Interaction energy analysis for fragmet #1(A:26:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.074 / q_NPA : 0.016

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	28	LEU	0	0.031	0.012	2.779	-2.014	0.359	0.323	-0.932	-1.765	0.001
4	A	29	ALA	0	-0.062	-0.020	2.346	-0.294	1.148	0.868	-0.832	-1.479	-0.003
5	A	30	LYS	1	0.899	0.946	3.741	1.081	1.684	0.005	-0.119	-0.489	0.000
6	A	31	LEU	0	0.058	0.027	5.913	0.423	0.423	0.000	0.000	0.000	0.000
7	A	32	ARG	1	0.808	0.889	4.434	1.681	1.794	-0.001	-0.006	-0.106	0.000
8	A	33	GLU	-1	-0.917	-0.967	6.210	-0.609	-0.609	0.000	0.000	0.000	0.000
9	A	34	ASP	-1	-0.898	-0.949	9.396	-0.467	-0.467	0.000	0.000	0.000	0.000
10	A	35	LYS	1	0.766	0.883	11.767	0.524	0.524	0.000	0.000	0.000	0.000
11	A	36	ILE	0	-0.022	-0.017	10.674	0.073	0.073	0.000	0.000	0.000	0.000
12	A	37	LEU	0	0.004	-0.005	10.902	0.078	0.078	0.000	0.000	0.000	0.000
13	A	38	PRO	0	-0.057	-0.018	14.458	0.052	0.052	0.000	0.000	0.000	0.000
14	A	39	VAL	0	0.087	0.044	17.484	0.026	0.026	0.000	0.000	0.000	0.000
15	A	40	LEU	0	0.028	0.005	16.049	0.023	0.023	0.000	0.000	0.000	0.000
16	A	41	LYS	1	0.862	0.940	15.615	0.197	0.197	0.000	0.000	0.000	0.000
17	A	42	ASP	-1	-0.857	-0.931	20.601	-0.136	-0.136	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.062	-0.031	22.051	0.011	0.011	0.000	0.000	0.000	0.000
19	A	44	LYS	1	0.790	0.870	17.086	0.147	0.147	0.000	0.000	0.000	0.000
20	A	45	SER	0	-0.023	-0.020	23.640	0.011	0.011	0.000	0.000	0.000	0.000
21	A	46	PRO	0	-0.013	-0.009	26.340	0.000	0.000	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.879	-0.903	29.187	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	48	ALA	0	0.020	0.011	30.481	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	49	LYS	1	0.971	0.975	31.581	0.065	0.065	0.000	0.000	0.000	0.000
25	A	50	SER	0	0.015	0.020	28.298	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	51	ARG	1	0.881	0.943	26.911	0.063	0.063	0.000	0.000	0.000	0.000
27	A	52	THR	0	-0.046	-0.019	28.176	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	53	THR	0	-0.032	-0.030	29.036	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	54	ALA	0	0.004	0.007	24.025	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	55	ALA	0	0.014	-0.003	24.377	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	56	GLY	0	0.033	0.011	25.356	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	57	ALA	0	-0.029	-0.013	24.145	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	58	ILE	0	-0.023	-0.028	19.913	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	59	ALA	0	0.021	0.024	21.100	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	60	ASN	0	-0.001	0.000	22.588	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	61	ILE	0	-0.069	-0.037	17.463	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	62	VAL	0	-0.009	-0.008	16.901	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	63	GLN	0	0.033	0.018	17.571	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	64	ASP	-1	-0.756	-0.840	14.703	-0.427	-0.427	0.000	0.000	0.000	0.000
40	A	65	ALA	0	0.087	0.042	14.243	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	66	LYS	1	0.895	0.943	8.495	0.513	0.513	0.000	0.000	0.000	0.000
42	A	67	CYS	0	-0.088	-0.059	9.426	-0.192	-0.192	0.000	0.000	0.000	0.000
43	A	68	ARG	1	0.860	0.918	11.462	0.218	0.218	0.000	0.000	0.000	0.000
44	A	69	LYS	1	0.826	0.892	9.708	0.267	0.267	0.000	0.000	0.000	0.000
45	A	70	LEU	0	-0.116	-0.047	6.002	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	71	LEU	0	0.059	0.019	10.142	0.063	0.063	0.000	0.000	0.000	0.000
47	A	72	LEU	0	0.014	0.008	13.842	0.041	0.041	0.000	0.000	0.000	0.000
48	A	73	ARG	1	0.923	0.971	8.795	0.231	0.231	0.000	0.000	0.000	0.000
49	A	74	GLU	-1	-0.838	-0.915	12.824	-0.122	-0.122	0.000	0.000	0.000	0.000
50	A	75	GLN	0	-0.017	-0.016	14.448	0.019	0.019	0.000	0.000	0.000	0.000
51	A	76	VAL	0	0.018	0.016	17.205	0.017	0.017	0.000	0.000	0.000	0.000
52	A	77	VAL	0	0.036	0.018	18.711	0.010	0.010	0.000	0.000	0.000	0.000
53	A	78	HIS	0	0.032	0.027	21.063	0.008	0.008	0.000	0.000	0.000	0.000
54	A	79	ILE	0	-0.007	0.004	19.771	0.008	0.008	0.000	0.000	0.000	0.000
55	A	80	VAL	0	0.009	0.003	22.836	0.007	0.007	0.000	0.000	0.000	0.000
56	A	81	LEU	0	0.001	-0.002	25.134	0.005	0.005	0.000	0.000	0.000	0.000
57	A	82	THR	0	-0.042	-0.028	26.318	0.009	0.009	0.000	0.000	0.000	0.000
58	A	83	GLU	-1	-0.858	-0.913	27.224	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	84	THR	0	-0.051	-0.022	26.745	0.000	0.000	0.000	0.000	0.000	0.000
60	A	85	LEU	0	-0.011	-0.005	28.874	0.001	0.001	0.000	0.000	0.000	0.000
61	A	86	THR	0	-0.025	-0.012	31.289	0.003	0.003	0.000	0.000	0.000	0.000
62	A	87	ASP	-1	-0.828	-0.888	32.585	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	88	ASN	0	0.032	0.016	34.535	0.002	0.002	0.000	0.000	0.000	0.000
64	A	89	ASN	0	-0.110	-0.054	35.034	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	90	ILE	0	0.036	0.014	35.488	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	91	ASP	-1	-0.822	-0.910	33.908	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	92	SER	0	-0.031	-0.040	30.775	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	93	ARG	1	0.861	0.934	30.332	0.048	0.048	0.000	0.000	0.000	0.000
69	A	94	ALA	0	-0.011	-0.005	31.414	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	95	ALA	0	0.027	0.014	27.576	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	96	GLY	0	-0.002	-0.011	26.652	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	97	TRP	0	0.042	-0.004	26.745	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	98	GLU	-1	-0.849	-0.891	26.385	-0.115	-0.115	0.000	0.000	0.000	0.000
74	A	99	ILE	0	-0.032	-0.021	21.459	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	100	LEU	0	-0.029	-0.015	22.879	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	101	LYS	1	0.864	0.920	24.502	0.100	0.100	0.000	0.000	0.000	0.000
77	A	102	VAL	0	0.008	-0.001	21.093	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	103	LEU	0	-0.049	-0.032	17.751	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	104	ALA	0	-0.012	-0.017	21.019	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	105	GLN	0	-0.010	0.006	23.677	0.002	0.002	0.000	0.000	0.000	0.000
81	A	106	GLU	-1	-0.844	-0.909	18.268	-0.227	-0.227	0.000	0.000	0.000	0.000
82	A	107	GLU	-1	-0.839	-0.902	15.831	-0.239	-0.239	0.000	0.000	0.000	0.000
83	A	108	GLU	-1	-0.846	-0.895	19.517	-0.090	-0.090	0.000	0.000	0.000	0.000
84	A	109	ALA	0	0.046	-0.001	21.323	0.002	0.002	0.000	0.000	0.000	0.000
85	A	110	ASP	-1	-0.924	-0.970	19.548	-0.090	-0.090	0.000	0.000	0.000	0.000
86	A	111	PHE	0	-0.005	-0.003	19.625	0.004	0.004	0.000	0.000	0.000	0.000
87	A	112	CYS	0	0.028	0.019	21.843	0.004	0.004	0.000	0.000	0.000	0.000
88	A	113	VAL	0	0.024	0.006	25.516	0.007	0.007	0.000	0.000	0.000	0.000
89	A	114	HIS	0	-0.046	-0.027	21.716	0.011	0.011	0.000	0.000	0.000	0.000
90	A	115	LEU	0	0.007	-0.004	23.889	0.005	0.005	0.000	0.000	0.000	0.000
91	A	116	TYR	0	-0.027	-0.031	26.183	0.004	0.004	0.000	0.000	0.000	0.000
92	A	117	ARG	1	0.786	0.869	26.585	0.032	0.032	0.000	0.000	0.000	0.000
93	A	118	LEU	0	-0.084	-0.026	24.026	0.005	0.005	0.000	0.000	0.000	0.000
94	A	119	ASP	-1	-0.811	-0.870	28.525	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	120	VAL	0	0.021	0.005	28.513	0.000	0.000	0.000	0.000	0.000	0.000
96	A	121	LEU	0	0.044	0.031	30.849	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	122	THR	0	-0.041	-0.052	34.235	0.001	0.001	0.000	0.000	0.000	0.000
98	A	123	ALA	0	-0.045	-0.007	32.010	0.000	0.000	0.000	0.000	0.000	0.000
99	A	124	ILE	0	0.032	0.006	31.104	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	125	GLU	-1	-0.807	-0.876	34.802	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	126	HIS	0	-0.001	-0.009	36.952	0.002	0.002	0.000	0.000	0.000	0.000
102	A	127	ALA	0	0.004	0.009	35.377	0.001	0.001	0.000	0.000	0.000	0.000
103	A	128	ALA	0	0.036	0.008	37.468	0.000	0.000	0.000	0.000	0.000	0.000
104	A	129	LYS	1	0.894	0.939	39.643	0.032	0.032	0.000	0.000	0.000	0.000
105	A	130	ALA	0	-0.011	0.002	39.997	0.001	0.001	0.000	0.000	0.000	0.000
106	A	131	VAL	0	0.014	0.005	38.987	0.001	0.001	0.000	0.000	0.000	0.000
107	A	132	LEU	0	0.019	0.017	42.038	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.906	-0.930	44.591	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	134	THR	0	-0.015	-0.020	43.903	0.000	0.000	0.000	0.000	0.000	0.000
110	A	135	LEU	0	-0.026	-0.012	43.764	0.000	0.000	0.000	0.000	0.000	0.000
111	A	136	THR	0	-0.081	-0.061	47.474	0.002	0.002	0.000	0.000	0.000	0.000
112	A	137	THR	0	-0.039	-0.007	49.179	0.002	0.002	0.000	0.000	0.000	0.000
113	A	138	SER	0	0.010	-0.021	51.709	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	139	GLU	-1	-0.950	-0.964	53.678	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	140	PRO	0	-0.052	-0.009	49.806	0.000	0.000	0.000	0.000	0.000	0.000
116	A	141	PRO	0	-0.014	0.001	52.304	0.000	0.000	0.000	0.000	0.000	0.000
117	A	142	PHE	0	0.087	0.027	44.563	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	143	SER	0	-0.017	-0.016	49.055	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	144	LYS	1	0.893	0.950	51.456	0.028	0.028	0.000	0.000	0.000	0.000
120	A	145	LEU	0	0.006	0.027	45.358	0.000	0.000	0.000	0.000	0.000	0.000
121	A	146	LEU	0	0.005	-0.004	45.576	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	147	LYS	1	0.923	0.948	44.919	0.043	0.043	0.000	0.000	0.000	0.000
123	A	148	ALA	0	0.002	0.001	40.464	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	149	GLN	0	0.035	0.019	40.636	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	150	GLN	0	0.062	0.024	41.606	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	151	ARG	1	0.931	0.978	38.886	0.060	0.060	0.000	0.000	0.000	0.000
127	A	152	LEU	0	0.073	0.044	35.642	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	153	VAL	0	-0.006	0.003	37.150	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	154	TRP	0	0.021	0.025	38.695	0.000	0.000	0.000	0.000	0.000	0.000
130	A	155	ASP	-1	-0.848	-0.927	33.841	-0.075	-0.075	0.000	0.000	0.000	0.000
131	A	156	ILE	0	-0.053	-0.019	33.564	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	157	THR	0	-0.009	-0.028	34.492	0.000	0.000	0.000	0.000	0.000	0.000
133	A	158	GLY	0	0.060	0.023	34.959	0.001	0.001	0.000	0.000	0.000	0.000
134	A	159	SER	0	-0.036	-0.027	30.253	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.044	-0.014	31.275	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	161	LEU	0	-0.003	0.003	33.605	0.001	0.001	0.000	0.000	0.000	0.000
137	A	162	VAL	0	0.053	0.033	29.111	0.001	0.001	0.000	0.000	0.000	0.000
138	A	163	LEU	0	-0.043	-0.019	26.819	0.000	0.000	0.000	0.000	0.000	0.000
139	A	164	ILE	0	-0.019	-0.017	30.361	0.002	0.002	0.000	0.000	0.000	0.000
140	A	165	GLY	0	0.059	0.035	33.551	0.003	0.003	0.000	0.000	0.000	0.000
141	A	166	LEU	0	-0.005	-0.012	26.679	0.001	0.001	0.000	0.000	0.000	0.000
142	A	167	LEU	0	-0.079	-0.050	28.506	0.002	0.002	0.000	0.000	0.000	0.000
143	A	168	ALA	0	-0.001	-0.005	30.649	0.003	0.003	0.000	0.000	0.000	0.000
144	A	169	LEU	0	0.032	0.018	31.171	0.002	0.002	0.000	0.000	0.000	0.000
145	A	170	ALA	0	-0.062	-0.009	27.832	0.001	0.001	0.000	0.000	0.000	0.000
146	A	171	ARG	1	0.866	0.923	27.631	0.039	0.039	0.000	0.000	0.000	0.000
147	A	172	ASP	-1	-0.788	-0.885	32.209	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	173	GLU	-1	-0.757	-0.858	31.961	-0.024	-0.024	0.000	0.000	0.000	0.000
149	A	174	ILE	0	-0.056	-0.023	30.037	0.001	0.001	0.000	0.000	0.000	0.000
150	A	175	HIS	0	0.017	0.024	34.535	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	176	GLU	-1	-0.923	-0.960	37.115	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	177	ALA	0	-0.050	-0.011	36.137	0.001	0.001	0.000	0.000	0.000	0.000
153	A	178	VAL	0	0.009	-0.021	35.390	0.000	0.000	0.000	0.000	0.000	0.000
154	A	179	ALA	0	-0.030	0.007	38.273	0.000	0.000	0.000	0.000	0.000	0.000
155	A	180	THR	0	-0.075	-0.054	41.052	0.003	0.003	0.000	0.000	0.000	0.000
156	A	181	LYS	1	0.821	0.915	37.482	0.032	0.032	0.000	0.000	0.000	0.000
157	A	182	GLN	0	0.046	0.021	41.437	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	183	THR	0	-0.079	-0.070	42.267	0.000	0.000	0.000	0.000	0.000	0.000
159	A	184	ILE	0	-0.017	-0.005	37.082	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	185	LEU	0	0.037	0.030	41.206	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	186	ARG	1	0.843	0.882	43.961	0.027	0.027	0.000	0.000	0.000	0.000
162	A	187	LEU	0	-0.047	-0.009	39.951	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	LEU	0	0.022	0.007	39.706	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	189	PHE	0	0.052	0.021	43.478	0.000	0.000	0.000	0.000	0.000	0.000
165	A	190	ARG	1	0.882	0.964	46.448	0.032	0.032	0.000	0.000	0.000	0.000
166	A	191	LEU	0	-0.055	-0.030	41.249	0.000	0.000	0.000	0.000	0.000	0.000
167	A	192	ILE	0	0.027	0.010	43.778	0.000	0.000	0.000	0.000	0.000	0.000
168	A	193	SER	0	-0.030	-0.030	47.181	0.001	0.001	0.000	0.000	0.000	0.000
169	A	194	ALA	0	-0.047	-0.018	49.253	0.001	0.001	0.000	0.000	0.000	0.000
170	A	195	ASP	-1	-0.827	-0.897	48.111	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	196	ILE	0	-0.048	-0.018	47.290	0.000	0.000	0.000	0.000	0.000	0.000
172	A	197	ALA	0	-0.020	-0.008	42.896	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	198	PRO	0	-0.041	-0.023	40.643	0.001	0.001	0.000	0.000	0.000	0.000
174	A	199	GLN	0	0.036	0.025	42.301	0.000	0.000	0.000	0.000	0.000	0.000
175	A	200	ASP	-1	-0.845	-0.924	37.515	-0.062	-0.062	0.000	0.000	0.000	0.000
176	A	201	ILE	0	-0.023	-0.014	37.067	0.000	0.000	0.000	0.000	0.000	0.000
177	A	202	TYR	0	-0.056	-0.026	39.610	0.001	0.001	0.000	0.000	0.000	0.000
178	A	203	GLU	-1	-0.897	-0.965	40.690	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	204	GLU	-1	-0.875	-0.927	34.082	-0.067	-0.067	0.000	0.000	0.000	0.000
180	A	205	ALA	0	-0.022	-0.010	38.222	0.001	0.001	0.000	0.000	0.000	0.000
181	A	206	ILE	0	0.014	0.006	40.599	0.002	0.002	0.000	0.000	0.000	0.000
182	A	207	SER	0	-0.042	-0.003	36.317	0.002	0.002	0.000	0.000	0.000	0.000
183	A	208	CYS	0	-0.028	-0.018	35.973	0.002	0.002	0.000	0.000	0.000	0.000
184	A	209	LEU	0	0.001	-0.011	38.220	0.002	0.002	0.000	0.000	0.000	0.000
185	A	210	THR	0	-0.004	-0.016	40.941	0.003	0.003	0.000	0.000	0.000	0.000
186	A	211	THR	0	-0.002	0.005	35.708	0.001	0.001	0.000	0.000	0.000	0.000
187	A	212	LEU	0	-0.022	-0.026	37.577	0.002	0.002	0.000	0.000	0.000	0.000
188	A	213	SER	0	-0.065	-0.054	40.485	0.002	0.002	0.000	0.000	0.000	0.000
189	A	214	GLU	-1	-0.904	-0.937	40.083	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	215	ASP	-1	-0.912	-0.956	42.249	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	216	ASN	0	-0.004	0.006	41.512	0.002	0.002	0.000	0.000	0.000	0.000
192	A	217	LEU	0	0.060	0.026	44.940	0.000	0.000	0.000	0.000	0.000	0.000
193	A	218	LYS	1	0.883	0.948	43.707	0.021	0.021	0.000	0.000	0.000	0.000
194	A	219	VAL	0	0.000	-0.010	42.707	0.000	0.000	0.000	0.000	0.000	0.000
195	A	220	GLY	0	0.049	0.022	46.156	0.000	0.000	0.000	0.000	0.000	0.000
196	A	221	GLN	0	-0.013	-0.022	49.039	0.001	0.001	0.000	0.000	0.000	0.000
197	A	222	ALA	0	-0.083	-0.034	47.612	0.000	0.000	0.000	0.000	0.000	0.000
198	A	223	ILE	0	-0.013	-0.008	46.257	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	224	THR	0	-0.033	-0.045	50.277	0.000	0.000	0.000	0.000	0.000	0.000
200	A	225	ASP	-1	-0.870	-0.905	53.347	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	226	ASP	-1	-0.782	-0.856	51.580	-0.026	-0.026	0.000	0.000	0.000	0.000
202	A	227	GLN	0	-0.032	-0.026	53.690	0.001	0.001	0.000	0.000	0.000	0.000
203	A	228	GLU	-1	-0.903	-0.904	51.690	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	229	THR	0	-0.152	-0.126	50.620	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	230	HIS	0	0.004	0.014	53.684	0.000	0.000	0.000	0.000	0.000	0.000
206	A	231	VAL	0	0.009	0.001	48.460	0.000	0.000	0.000	0.000	0.000	0.000
207	A	232	TYR	0	0.097	0.054	51.943	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	233	ASP	-1	-0.787	-0.886	53.376	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	234	VAL	0	-0.079	-0.032	52.119	0.000	0.000	0.000	0.000	0.000	0.000
210	A	235	LEU	0	0.026	0.010	47.977	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	236	LEU	0	0.036	0.030	52.119	0.000	0.000	0.000	0.000	0.000	0.000
212	A	237	LYS	1	0.928	0.969	55.365	0.026	0.026	0.000	0.000	0.000	0.000
213	A	238	LEU	0	-0.055	-0.030	49.453	0.000	0.000	0.000	0.000	0.000	0.000
214	A	239	ALA	0	0.026	0.010	52.242	0.000	0.000	0.000	0.000	0.000	0.000
215	A	240	THR	0	-0.011	0.001	53.549	0.001	0.001	0.000	0.000	0.000	0.000
216	A	241	GLY	0	-0.037	-0.011	56.655	0.001	0.001	0.000	0.000	0.000	0.000
217	A	242	THR	0	-0.005	-0.021	56.101	0.000	0.000	0.000	0.000	0.000	0.000
218	A	243	ASP	-1	-0.809	-0.867	50.549	-0.036	-0.036	0.000	0.000	0.000	0.000
219	A	244	PRO	0	-0.007	-0.021	48.822	0.000	0.000	0.000	0.000	0.000	0.000
220	A	245	ARG	1	0.768	0.830	46.162	0.038	0.038	0.000	0.000	0.000	0.000
221	A	246	ALA	0	0.006	0.020	48.157	0.000	0.000	0.000	0.000	0.000	0.000
222	A	247	VAL	0	0.025	0.007	46.463	0.001	0.001	0.000	0.000	0.000	0.000
223	A	248	MET	0	-0.009	-0.004	41.872	0.000	0.000	0.000	0.000	0.000	0.000
224	A	249	ALA	0	0.005	0.010	46.014	0.000	0.000	0.000	0.000	0.000	0.000
225	A	250	CYS	0	-0.055	-0.024	48.713	0.001	0.001	0.000	0.000	0.000	0.000
226	A	251	GLY	0	0.026	0.029	45.429	0.001	0.001	0.000	0.000	0.000	0.000
227	A	252	VAL	0	0.004	-0.002	44.662	0.001	0.001	0.000	0.000	0.000	0.000
228	A	253	LEU	0	-0.036	-0.013	46.624	0.001	0.001	0.000	0.000	0.000	0.000
229	A	254	HIS	1	0.830	0.902	47.001	0.027	0.027	0.000	0.000	0.000	0.000
230	A	255	ASN	0	-0.048	-0.028	42.761	0.002	0.002	0.000	0.000	0.000	0.000
231	A	256	VAL	0	-0.018	0.001	46.994	0.001	0.001	0.000	0.000	0.000	0.000
232	A	257	PHE	0	-0.012	-0.013	49.478	0.001	0.001	0.000	0.000	0.000	0.000
233	A	258	THR	0	0.011	-0.020	48.946	0.002	0.002	0.000	0.000	0.000	0.000
234	A	259	SER	0	-0.007	-0.016	47.250	0.001	0.001	0.000	0.000	0.000	0.000
235	A	260	LEU	0	-0.110	-0.050	49.446	0.001	0.001	0.000	0.000	0.000	0.000
236	A	261	GLN	0	-0.014	-0.003	52.093	0.002	0.002	0.000	0.000	0.000	0.000
237	A	262	TRP	0	-0.038	0.014	54.851	0.000	0.000	0.000	0.000	0.000	0.000
238	A	263	MET	0	0.016	0.001	53.093	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	264	ASP	-1	-0.723	-0.857	58.103	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	265	HIS	0	0.051	0.022	57.930	0.000	0.000	0.000	0.000	0.000	0.000
241	A	266	SER	0	-0.098	-0.055	59.231	0.001	0.001	0.000	0.000	0.000	0.000
242	A	267	PRO	0	-0.010	0.007	59.995	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	268	GLY	0	0.061	0.016	58.818	0.000	0.000	0.000	0.000	0.000	0.000
244	A	269	LYS	1	0.733	0.848	58.552	0.021	0.021	0.000	0.000	0.000	0.000
245	A	270	ASP	-1	-0.917	-0.967	61.106	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	271	GLY	0	0.010	0.016	63.493	0.000	0.000	0.000	0.000	0.000	0.000
247	A	272	ALA	0	-0.037	-0.013	57.953	0.000	0.000	0.000	0.000	0.000	0.000
248	A	273	CYS	0	-0.047	0.003	58.215	0.000	0.000	0.000	0.000	0.000	0.000
249	A	274	ASP	-1	-0.711	-0.873	52.695	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	275	ALA	0	0.014	-0.005	55.459	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	276	ILE	0	-0.044	-0.021	56.738	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	277	LEU	0	-0.022	-0.001	51.396	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	278	ILE	0	0.028	0.024	54.516	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	279	PRO	0	0.059	0.041	55.741	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	280	THR	0	-0.061	-0.029	52.861	0.000	0.000	0.000	0.000	0.000	0.000
256	A	281	LEU	0	-0.001	0.009	49.384	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	282	THR	0	-0.012	-0.029	52.278	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	283	ARG	1	0.881	0.914	54.865	0.025	0.025	0.000	0.000	0.000	0.000
259	A	284	ALA	0	-0.026	-0.002	49.916	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	285	LEU	0	-0.028	-0.024	49.496	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	286	GLU	-1	-0.953	-0.980	52.161	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	287	HIS	0	-0.050	-0.015	52.342	0.000	0.000	0.000	0.000	0.000	0.000
263	A	288	VAL	0	-0.019	0.022	47.968	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	289	VAL	0	0.021	0.013	50.179	0.001	0.001	0.000	0.000	0.000	0.000
265	A	301	TYR	0	0.044	0.010	43.067	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	302	ALA	0	0.062	0.032	41.414	0.002	0.002	0.000	0.000	0.000	0.000
267	A	303	ASN	0	0.026	0.001	37.645	0.001	0.001	0.000	0.000	0.000	0.000
268	A	304	ILE	0	0.035	0.020	41.066	0.001	0.001	0.000	0.000	0.000	0.000
269	A	305	THR	0	0.012	-0.002	44.397	0.002	0.002	0.000	0.000	0.000	0.000
270	A	306	LEU	0	-0.020	-0.014	39.393	0.002	0.002	0.000	0.000	0.000	0.000
271	A	307	LEU	0	0.048	0.025	41.669	0.001	0.001	0.000	0.000	0.000	0.000
272	A	308	ALA	0	0.032	0.023	43.566	0.002	0.002	0.000	0.000	0.000	0.000
273	A	309	LEU	0	-0.028	-0.012	45.218	0.002	0.002	0.000	0.000	0.000	0.000
274	A	310	VAL	0	-0.005	0.000	41.057	0.001	0.001	0.000	0.000	0.000	0.000
275	A	311	THR	0	-0.010	-0.014	44.346	0.001	0.001	0.000	0.000	0.000	0.000
276	A	312	LEU	0	-0.005	-0.011	46.893	0.002	0.002	0.000	0.000	0.000	0.000
277	A	313	ALA	0	-0.022	-0.004	45.462	0.002	0.002	0.000	0.000	0.000	0.000
278	A	314	SER	0	-0.010	0.015	45.427	0.001	0.001	0.000	0.000	0.000	0.000
279	A	315	ILE	0	0.022	0.007	47.250	0.001	0.001	0.000	0.000	0.000	0.000
280	A	316	GLY	0	0.001	-0.010	50.634	0.001	0.001	0.000	0.000	0.000	0.000
281	A	317	THR	0	-0.027	0.004	46.970	0.001	0.001	0.000	0.000	0.000	0.000
282	A	318	ASP	-1	-0.760	-0.874	48.451	-0.023	-0.023	0.000	0.000	0.000	0.000
283	A	319	PHE	0	-0.020	-0.013	51.240	0.001	0.001	0.000	0.000	0.000	0.000
284	A	320	GLN	0	-0.016	-0.017	50.250	0.002	0.002	0.000	0.000	0.000	0.000
285	A	321	GLU	-1	-0.819	-0.896	52.043	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	322	THR	0	-0.005	-0.009	54.903	0.001	0.001	0.000	0.000	0.000	0.000
287	A	323	LEU	0	0.009	0.013	57.975	0.001	0.001	0.000	0.000	0.000	0.000
288	A	324	VAL	0	-0.050	-0.021	55.955	0.001	0.001	0.000	0.000	0.000	0.000
289	A	325	LYS	1	0.739	0.847	54.398	0.015	0.015	0.000	0.000	0.000	0.000
290	A	326	GLY	0	0.028	0.036	60.160	0.000	0.000	0.000	0.000	0.000	0.000
291	A	327	ASN	0	-0.121	-0.056	61.453	0.001	0.001	0.000	0.000	0.000	0.000
292	A	385	SER	0	-0.037	-0.033	89.284	0.000	0.000	0.000	0.000	0.000	0.000
293	A	386	ILE	0	0.054	0.032	84.123	0.000	0.000	0.000	0.000	0.000	0.000
294	A	387	THR	0	-0.006	-0.017	85.691	0.000	0.000	0.000	0.000	0.000	0.000
295	A	388	SER	0	-0.027	-0.015	85.889	0.000	0.000	0.000	0.000	0.000	0.000
296	A	389	GLU	-1	-0.780	-0.868	85.713	-0.010	-0.010	0.000	0.000	0.000	0.000
297	A	390	MET	0	-0.024	-0.014	85.994	0.000	0.000	0.000	0.000	0.000	0.000
298	A	391	GLN	0	-0.061	-0.030	78.709	0.000	0.000	0.000	0.000	0.000	0.000
299	A	392	ALA	0	0.042	0.017	81.956	0.000	0.000	0.000	0.000	0.000	0.000
300	A	393	ASP	-1	-0.904	-0.952	83.662	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	394	MET	0	-0.015	-0.005	79.033	0.000	0.000	0.000	0.000	0.000	0.000
302	A	395	GLU	-1	-0.791	-0.891	77.802	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	396	ARG	1	0.678	0.806	79.877	0.010	0.010	0.000	0.000	0.000	0.000
304	A	397	VAL	0	-0.067	-0.030	78.845	0.000	0.000	0.000	0.000	0.000	0.000
305	A	398	VAL	0	-0.011	0.007	74.319	0.000	0.000	0.000	0.000	0.000	0.000
306	A	399	GLY	0	0.020	0.024	75.166	0.000	0.000	0.000	0.000	0.000	0.000
307	A	400	ALA	0	-0.106	-0.055	74.997	0.000	0.000	0.000	0.000	0.000	0.000
308	A	401	ASP	-1	-0.890	-0.960	67.942	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	402	GLY	0	0.025	0.023	70.618	0.000	0.000	0.000	0.000	0.000	0.000
310	A	403	THR	0	-0.102	-0.065	67.080	0.000	0.000	0.000	0.000	0.000	0.000
311	A	404	ASP	-1	-0.988	-0.981	67.571	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	405	ASP	-1	-0.759	-0.878	67.777	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	406	GLY	0	-0.014	-0.013	69.565	0.000	0.000	0.000	0.000	0.000	0.000
314	A	407	ASP	-1	-0.905	-0.956	70.556	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	408	LEU	0	-0.007	0.022	64.541	0.000	0.000	0.000	0.000	0.000	0.000
316	A	409	GLU	-1	-0.922	-0.973	66.756	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	410	ASP	-1	-0.972	-0.990	67.384	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	411	LEU	0	-0.025	-0.012	62.204	0.000	0.000	0.000	0.000	0.000	0.000
319	A	412	PRO	0	0.040	0.012	62.544	0.000	0.000	0.000	0.000	0.000	0.000
320	A	413	THR	0	-0.006	-0.046	56.416	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	414	LEU	0	-0.016	0.000	59.005	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	415	ARG	1	0.852	0.922	60.360	0.017	0.017	0.000	0.000	0.000	0.000
323	A	416	GLU	-1	-0.799	-0.872	59.460	-0.020	-0.020	0.000	0.000	0.000	0.000
324	A	417	LEU	0	-0.039	-0.025	54.374	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	418	ILE	0	-0.050	-0.023	58.027	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	419	GLN	0	-0.070	-0.043	60.658	0.000	0.000	0.000	0.000	0.000	0.000
327	A	420	THR	0	-0.039	-0.041	58.947	0.000	0.000	0.000	0.000	0.000	0.000
328	A	421	ALA	0	0.000	0.007	54.532	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	422	VAL	0	0.002	-0.012	55.549	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	423	PRO	0	-0.015	-0.008	56.262	0.000	0.000	0.000	0.000	0.000	0.000
331	A	424	GLN	0	0.072	0.048	54.070	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	425	LEU	0	0.006	0.014	50.234	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	426	ILE	0	-0.004	-0.008	52.156	0.000	0.000	0.000	0.000	0.000	0.000
334	A	427	ARG	1	0.782	0.873	53.157	0.028	0.028	0.000	0.000	0.000	0.000
335	A	428	LEU	0	-0.006	-0.014	49.196	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	429	SER	0	-0.011	0.012	49.383	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	430	ASN	0	-0.061	-0.043	50.647	0.001	0.001	0.000	0.000	0.000	0.000
338	A	431	LEU	0	-0.029	0.004	48.773	0.000	0.000	0.000	0.000	0.000	0.000
339	A	432	PRO	0	-0.024	-0.010	49.672	0.000	0.000	0.000	0.000	0.000	0.000
340	A	433	ILE	0	0.034	0.023	43.650	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	434	ASP	-1	-0.894	-0.928	44.950	-0.039	-0.039	0.000	0.000	0.000	0.000
342	A	435	SER	0	-0.009	-0.010	41.634	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	436	ASP	-1	-0.901	-0.956	36.875	-0.055	-0.055	0.000	0.000	0.000	0.000
344	A	437	GLU	-1	-0.916	-0.943	39.478	-0.052	-0.052	0.000	0.000	0.000	0.000
345	A	438	SER	0	-0.021	-0.035	41.018	0.001	0.001	0.000	0.000	0.000	0.000
346	A	439	LEU	0	0.000	0.006	39.313	0.002	0.002	0.000	0.000	0.000	0.000
347	A	440	THR	0	-0.024	-0.031	38.776	0.001	0.001	0.000	0.000	0.000	0.000
348	A	441	ILE	0	-0.002	-0.005	41.041	0.002	0.002	0.000	0.000	0.000	0.000
349	A	442	GLN	0	-0.005	0.001	44.443	0.001	0.001	0.000	0.000	0.000	0.000
350	A	443	SER	0	-0.069	-0.042	41.544	0.001	0.001	0.000	0.000	0.000	0.000
351	A	444	HIS	0	0.033	0.018	39.175	0.003	0.003	0.000	0.000	0.000	0.000
352	A	445	ALA	0	0.010	0.012	44.115	0.002	0.002	0.000	0.000	0.000	0.000
353	A	446	LEU	0	-0.027	-0.021	46.166	0.002	0.002	0.000	0.000	0.000	0.000
354	A	447	SER	0	-0.048	-0.036	43.739	0.002	0.002	0.000	0.000	0.000	0.000
355	A	448	ALA	0	0.043	0.024	46.059	0.001	0.001	0.000	0.000	0.000	0.000
356	A	449	LEU	0	-0.002	-0.004	48.648	0.001	0.001	0.000	0.000	0.000	0.000
357	A	450	ASN	0	-0.076	-0.034	47.651	0.001	0.001	0.000	0.000	0.000	0.000
358	A	451	ASN	0	0.018	0.006	45.761	0.000	0.000	0.000	0.000	0.000	0.000
359	A	452	ILE	0	0.055	0.036	49.654	0.001	0.001	0.000	0.000	0.000	0.000
360	A	453	SER	0	-0.034	-0.033	53.116	0.001	0.001	0.000	0.000	0.000	0.000
361	A	454	TRP	0	-0.067	-0.042	49.945	0.002	0.002	0.000	0.000	0.000	0.000
362	A	455	THR	0	0.022	0.016	52.532	0.001	0.001	0.000	0.000	0.000	0.000
363	A	456	ILE	0	0.034	0.019	54.287	0.001	0.001	0.000	0.000	0.000	0.000
364	A	457	SER	0	-0.063	-0.032	55.184	0.001	0.001	0.000	0.000	0.000	0.000
365	A	458	CYS	0	-0.084	-0.048	54.273	0.001	0.001	0.000	0.000	0.000	0.000
366	A	459	LEU	0	-0.019	0.013	57.004	0.001	0.001	0.000	0.000	0.000	0.000
367	A	460	GLU	-1	-0.839	-0.903	60.554	-0.009	-0.009	0.000	0.000	0.000	0.000
368	A	461	PHE	0	0.010	-0.018	61.338	0.000	0.000	0.000	0.000	0.000	0.000
369	A	462	ALA	0	-0.031	-0.006	66.256	0.000	0.000	0.000	0.000	0.000	0.000
370	A	463	ASN	0	-0.093	-0.056	68.484	0.000	0.000	0.000	0.000	0.000	0.000
371	A	464	GLY	0	-0.005	-0.018	71.369	0.000	0.000	0.000	0.000	0.000	0.000
372	A	465	GLU	-1	-0.915	-0.926	66.959	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	466	ASN	0	-0.009	-0.030	64.734	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	467	ALA	0	0.013	0.006	67.326	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	468	ASN	0	0.000	0.004	68.485	0.000	0.000	0.000	0.000	0.000	0.000
376	A	469	ILE	0	0.044	0.021	62.584	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	470	HIS	0	-0.042	-0.023	64.696	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	471	ASN	0	-0.052	-0.032	66.208	0.000	0.000	0.000	0.000	0.000	0.000
379	A	472	ALA	0	0.110	0.072	65.191	0.000	0.000	0.000	0.000	0.000	0.000
380	A	473	TRP	0	0.001	-0.009	56.544	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	474	TYR	0	-0.011	-0.032	62.693	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	475	PRO	0	0.002	0.002	64.362	0.000	0.000	0.000	0.000	0.000	0.000
383	A	476	THR	0	-0.012	-0.014	59.592	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	477	ALA	0	0.046	0.035	59.537	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	478	LYS	1	0.787	0.880	60.103	0.012	0.012	0.000	0.000	0.000	0.000
386	A	479	LYS	1	0.876	0.958	60.466	0.018	0.018	0.000	0.000	0.000	0.000
387	A	480	ILE	0	0.035	0.016	55.232	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	481	TRP	0	0.006	-0.008	56.668	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	482	ARG	1	0.798	0.851	58.126	0.014	0.014	0.000	0.000	0.000	0.000
390	A	483	LYS	1	0.848	0.924	57.835	0.020	0.020	0.000	0.000	0.000	0.000
391	A	484	THR	0	0.017	0.009	52.153	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	485	ILE	0	-0.014	0.010	53.371	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	486	LEU	0	-0.011	0.007	54.327	0.000	0.000	0.000	0.000	0.000	0.000
394	A	487	PRO	0	0.000	-0.003	54.528	0.000	0.000	0.000	0.000	0.000	0.000
395	A	488	ILE	0	0.030	0.017	48.939	0.000	0.000	0.000	0.000	0.000	0.000
396	A	489	LEU	0	0.003	0.003	51.027	0.000	0.000	0.000	0.000	0.000	0.000
397	A	490	GLU	-1	-0.897	-0.938	53.064	-0.016	-0.016	0.000	0.000	0.000	0.000
398	A	491	ALA	0	-0.049	-0.018	51.101	0.000	0.000	0.000	0.000	0.000	0.000
399	A	492	ASP	-1	-0.954	-0.967	49.903	-0.020	-0.020	0.000	0.000	0.000	0.000
400	A	493	SER	0	-0.020	-0.002	47.244	0.000	0.000	0.000	0.000	0.000	0.000
401	A	494	ALA	0	-0.020	-0.015	42.384	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	495	ASP	-1	-0.793	-0.891	40.012	-0.034	-0.034	0.000	0.000	0.000	0.000
403	A	496	LEU	0	0.052	0.031	38.850	0.001	0.001	0.000	0.000	0.000	0.000
404	A	497	LYS	1	0.863	0.917	37.400	0.037	0.037	0.000	0.000	0.000	0.000
405	A	498	LEU	0	0.013	0.019	40.633	0.001	0.001	0.000	0.000	0.000	0.000
406	A	499	ALA	0	0.044	0.018	43.491	0.001	0.001	0.000	0.000	0.000	0.000
407	A	500	THR	0	-0.043	-0.024	42.103	0.002	0.002	0.000	0.000	0.000	0.000
408	A	501	GLN	0	0.004	0.015	42.216	0.001	0.001	0.000	0.000	0.000	0.000
409	A	502	VAL	0	0.033	0.019	45.346	0.001	0.001	0.000	0.000	0.000	0.000
410	A	503	THR	0	-0.004	-0.023	47.880	0.002	0.002	0.000	0.000	0.000	0.000
411	A	504	SER	0	-0.022	-0.012	46.358	0.002	0.002	0.000	0.000	0.000	0.000
412	A	505	LEU	0	-0.013	0.007	48.574	0.001	0.001	0.000	0.000	0.000	0.000
413	A	506	ALA	0	0.004	-0.005	50.980	0.001	0.001	0.000	0.000	0.000	0.000
414	A	507	TRP	0	-0.006	-0.003	49.161	0.001	0.001	0.000	0.000	0.000	0.000
415	A	508	ALA	0	0.027	0.028	52.833	0.001	0.001	0.000	0.000	0.000	0.000
416	A	509	VAL	0	0.007	-0.003	54.628	0.001	0.001	0.000	0.000	0.000	0.000
417	A	510	ALA	0	0.012	-0.008	56.905	0.001	0.001	0.000	0.000	0.000	0.000
418	A	511	ARG	1	0.823	0.902	55.293	0.013	0.013	0.000	0.000	0.000	0.000
419	A	512	VAL	0	-0.012	0.014	58.924	0.000	0.000	0.000	0.000	0.000	0.000
420	A	513	LEU	0	-0.071	-0.041	61.093	0.000	0.000	0.000	0.000	0.000	0.000
421	A	514	HIS	0	0.056	0.023	60.586	0.000	0.000	0.000	0.000	0.000	0.000
422	A	515	GLY	0	-0.021	0.014	63.767	0.000	0.000	0.000	0.000	0.000	0.000
423	A	516	GLU	-1	-0.792	-0.863	65.750	-0.011	-0.011	0.000	0.000	0.000	0.000
424	A	517	THR	0	0.010	0.011	61.564	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	518	PRO	0	-0.051	-0.024	62.799	0.000	0.000	0.000	0.000	0.000	0.000
426	A	519	THR	0	0.039	0.004	62.636	0.000	0.000	0.000	0.000	0.000	0.000
427	A	520	ASP	-1	-0.811	-0.871	62.241	-0.013	-0.013	0.000	0.000	0.000	0.000
428	A	521	GLY	0	0.036	0.008	60.745	0.000	0.000	0.000	0.000	0.000	0.000
429	A	522	ASN	0	-0.087	-0.045	60.330	0.000	0.000	0.000	0.000	0.000	0.000
430	A	523	PRO	0	0.084	0.054	57.623	0.000	0.000	0.000	0.000	0.000	0.000
431	A	524	HIS	0	0.023	-0.009	56.594	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	525	ARG	1	0.814	0.865	56.780	0.010	0.010	0.000	0.000	0.000	0.000
433	A	526	LYS	1	0.796	0.894	53.761	0.017	0.017	0.000	0.000	0.000	0.000
434	A	527	PHE	0	0.084	0.028	51.754	0.000	0.000	0.000	0.000	0.000	0.000
435	A	528	ILE	0	-0.006	0.001	52.027	0.000	0.000	0.000	0.000	0.000	0.000
436	A	529	SER	0	-0.015	-0.010	51.811	0.001	0.001	0.000	0.000	0.000	0.000
437	A	530	LEU	0	0.041	0.039	47.073	0.000	0.000	0.000	0.000	0.000	0.000
438	A	531	TYR	0	-0.044	-0.029	47.567	0.000	0.000	0.000	0.000	0.000	0.000
439	A	532	HIS	0	-0.027	-0.021	48.077	0.000	0.000	0.000	0.000	0.000	0.000
440	A	533	SER	0	-0.044	-0.040	46.224	0.000	0.000	0.000	0.000	0.000	0.000
441	A	534	SER	0	-0.061	-0.029	43.432	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	535	LYS	1	0.765	0.877	42.455	0.011	0.011	0.000	0.000	0.000	0.000
443	A	549	GLU	-1	-0.915	-0.968	34.960	-0.022	-0.022	0.000	0.000	0.000	0.000
444	A	550	ASP	-1	-0.838	-0.911	36.570	-0.013	-0.013	0.000	0.000	0.000	0.000
445	A	551	PRO	0	-0.069	-0.044	39.651	0.000	0.000	0.000	0.000	0.000	0.000
446	A	552	PHE	0	-0.006	-0.021	42.645	0.001	0.001	0.000	0.000	0.000	0.000
447	A	553	GLN	0	0.028	0.024	40.507	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	554	GLY	0	0.014	0.019	42.166	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	555	LEU	0	0.035	0.011	43.090	0.001	0.001	0.000	0.000	0.000	0.000
450	A	556	GLY	0	0.044	0.017	45.133	0.000	0.000	0.000	0.000	0.000	0.000
451	A	557	VAL	0	0.030	0.002	46.663	0.001	0.001	0.000	0.000	0.000	0.000
452	A	558	LYS	1	0.863	0.932	44.471	0.019	0.019	0.000	0.000	0.000	0.000
453	A	559	CYS	0	-0.057	-0.015	48.542	0.000	0.000	0.000	0.000	0.000	0.000
454	A	560	ILE	0	-0.027	-0.018	51.264	0.000	0.000	0.000	0.000	0.000	0.000
455	A	561	GLY	0	0.053	0.027	52.704	0.000	0.000	0.000	0.000	0.000	0.000
456	A	562	VAL	0	-0.016	-0.002	53.048	0.000	0.000	0.000	0.000	0.000	0.000
457	A	563	VAL	0	-0.053	-0.025	55.238	0.000	0.000	0.000	0.000	0.000	0.000
458	A	564	GLY	0	0.019	0.002	57.221	0.000	0.000	0.000	0.000	0.000	0.000
459	A	565	SER	0	0.037	0.011	57.577	0.000	0.000	0.000	0.000	0.000	0.000
460	A	566	LEU	0	-0.038	-0.029	58.129	0.000	0.000	0.000	0.000	0.000	0.000
461	A	567	ALA	0	-0.033	-0.013	61.438	0.000	0.000	0.000	0.000	0.000	0.000
462	A	568	HIS	0	0.019	0.016	61.597	0.001	0.001	0.000	0.000	0.000	0.000
463	A	569	ASP	-1	-0.852	-0.929	65.792	-0.007	-0.007	0.000	0.000	0.000	0.000
464	A	570	PRO	0	0.019	0.018	69.186	0.000	0.000	0.000	0.000	0.000	0.000
465	A	571	ALA	0	0.007	-0.001	66.265	0.000	0.000	0.000	0.000	0.000	0.000
466	A	572	PRO	0	-0.032	-0.025	67.163	0.000	0.000	0.000	0.000	0.000	0.000
467	A	573	ILE	0	0.020	0.014	68.541	0.000	0.000	0.000	0.000	0.000	0.000
468	A	574	GLU	-1	-0.804	-0.882	68.780	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	575	VAL	0	0.000	0.012	63.370	0.000	0.000	0.000	0.000	0.000	0.000
470	A	576	ASN	0	0.051	0.023	64.263	0.000	0.000	0.000	0.000	0.000	0.000
471	A	577	ARG	1	0.736	0.817	65.303	0.006	0.006	0.000	0.000	0.000	0.000
472	A	578	GLU	-1	-0.802	-0.852	62.127	-0.009	-0.009	0.000	0.000	0.000	0.000
473	A	579	VAL	0	0.004	0.008	59.641	0.000	0.000	0.000	0.000	0.000	0.000
474	A	580	GLY	0	0.052	0.031	60.785	0.000	0.000	0.000	0.000	0.000	0.000
475	A	581	VAL	0	-0.006	-0.017	61.882	0.000	0.000	0.000	0.000	0.000	0.000
476	A	582	PHE	0	-0.018	0.014	53.322	0.000	0.000	0.000	0.000	0.000	0.000
477	A	583	LEU	0	0.042	0.020	56.837	0.000	0.000	0.000	0.000	0.000	0.000
478	A	584	VAL	0	0.020	0.000	58.369	0.001	0.001	0.000	0.000	0.000	0.000
479	A	585	THR	0	-0.076	-0.057	56.923	0.001	0.001	0.000	0.000	0.000	0.000
480	A	586	LEU	0	-0.026	-0.002	52.809	0.001	0.001	0.000	0.000	0.000	0.000
481	A	587	LEU	0	0.013	0.017	55.151	0.001	0.001	0.000	0.000	0.000	0.000
482	A	588	ARG	1	0.778	0.881	57.590	0.003	0.003	0.000	0.000	0.000	0.000
483	A	589	GLN	0	-0.049	-0.028	54.351	0.001	0.001	0.000	0.000	0.000	0.000
484	A	590	SER	0	0.015	-0.007	53.162	0.000	0.000	0.000	0.000	0.000	0.000
485	A	591	ASN	0	-0.078	-0.037	50.599	0.001	0.001	0.000	0.000	0.000	0.000
486	A	592	ASN	0	-0.040	-0.021	47.079	0.001	0.001	0.000	0.000	0.000	0.000
487	A	593	VAL	0	0.007	0.026	47.355	-0.001	-0.001	0.000	0.000	0.000	0.000
488	A	594	PRO	0	0.021	0.012	44.864	0.001	0.001	0.000	0.000	0.000	0.000
489	A	595	PRO	0	0.023	-0.007	46.318	0.000	0.000	0.000	0.000	0.000	0.000
490	A	596	ALA	0	0.046	0.031	46.688	0.000	0.000	0.000	0.000	0.000	0.000
491	A	597	GLU	-1	-0.755	-0.850	47.074	-0.010	-0.010	0.000	0.000	0.000	0.000
492	A	598	ILE	0	-0.033	-0.014	50.320	0.000	0.000	0.000	0.000	0.000	0.000
493	A	599	VAL	0	-0.024	-0.016	51.958	0.000	0.000	0.000	0.000	0.000	0.000
494	A	600	GLU	-1	-0.832	-0.904	52.233	-0.010	-0.010	0.000	0.000	0.000	0.000
495	A	601	ALA	0	0.001	-0.011	54.178	0.000	0.000	0.000	0.000	0.000	0.000
496	A	602	LEU	0	-0.070	-0.042	56.218	0.000	0.000	0.000	0.000	0.000	0.000
497	A	603	ASN	0	0.004	-0.003	55.677	0.001	0.001	0.000	0.000	0.000	0.000
498	A	604	GLN	0	0.046	0.012	56.552	0.000	0.000	0.000	0.000	0.000	0.000
499	A	605	LEU	0	-0.049	-0.025	59.725	0.000	0.000	0.000	0.000	0.000	0.000
500	A	606	PHE	0	-0.082	-0.050	60.227	0.001	0.001	0.000	0.000	0.000	0.000
501	A	607	ASP	-1	-0.862	-0.928	61.433	-0.007	-0.007	0.000	0.000	0.000	0.000
502	A	608	ILE	0	-0.082	-0.022	61.625	0.000	0.000	0.000	0.000	0.000	0.000
503	A	609	TYR	0	-0.024	-0.042	64.708	0.000	0.000	0.000	0.000	0.000	0.000
504	A	610	GLY	0	0.033	0.017	67.902	0.001	0.001	0.000	0.000	0.000	0.000
505	A	611	ASP	-1	-0.883	-0.924	69.179	-0.005	-0.005	0.000	0.000	0.000	0.000
506	A	612	GLU	-1	-0.897	-0.943	72.781	-0.004	-0.004	0.000	0.000	0.000	0.000
507	A	613	GLU	-1	-0.975	-0.981	75.573	-0.005	-0.005	0.000	0.000	0.000	0.000
508	A	614	LEU	0	-0.002	0.016	70.502	0.000	0.000	0.000	0.000	0.000	0.000
509	A	615	ALA	0	0.019	0.006	74.314	0.000	0.000	0.000	0.000	0.000	0.000
510	A	616	CYS	0	-0.015	-0.012	69.548	0.000	0.000	0.000	0.000	0.000	0.000
511	A	617	ASP	-1	-0.762	-0.864	71.319	-0.004	-0.004	0.000	0.000	0.000	0.000
512	A	618	LYS	1	0.909	0.942	72.629	0.005	0.005	0.000	0.000	0.000	0.000
513	A	619	GLU	-1	-0.844	-0.920	74.517	-0.005	-0.005	0.000	0.000	0.000	0.000
514	A	620	VAL	0	0.011	0.014	67.618	0.000	0.000	0.000	0.000	0.000	0.000
515	A	621	PHE	0	0.017	0.027	67.210	0.000	0.000	0.000	0.000	0.000	0.000
516	A	622	TRP	0	-0.057	-0.051	70.278	0.001	0.001	0.000	0.000	0.000	0.000
517	A	623	LYS	1	0.794	0.911	73.203	0.005	0.005	0.000	0.000	0.000	0.000
518	A	624	ASP	-1	-0.819	-0.892	68.960	-0.005	-0.005	0.000	0.000	0.000	0.000
519	A	625	GLY	0	-0.033	-0.024	69.336	0.000	0.000	0.000	0.000	0.000	0.000
520	A	626	PHE	0	-0.036	-0.017	65.527	0.000	0.000	0.000	0.000	0.000	0.000
521	A	627	LEU	0	0.042	0.034	66.897	0.000	0.000	0.000	0.000	0.000	0.000
522	A	628	LYS	1	0.854	0.920	67.705	0.002	0.002	0.000	0.000	0.000	0.000
523	A	629	HIS	0	0.007	-0.006	63.776	0.001	0.001	0.000	0.000	0.000	0.000
524	A	630	LEU	0	0.060	0.048	63.155	0.000	0.000	0.000	0.000	0.000	0.000
525	A	631	GLU	-1	-0.822	-0.912	64.141	0.000	0.000	0.000	0.000	0.000	0.000
526	A	632	GLU	-1	-0.852	-0.904	63.313	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	633	PHE	0	0.008	-0.002	55.936	0.000	0.000	0.000	0.000	0.000	0.000
528	A	634	LEU	0	0.082	0.046	60.113	0.000	0.000	0.000	0.000	0.000	0.000
529	A	635	PRO	0	-0.035	-0.014	60.877	0.000	0.000	0.000	0.000	0.000	0.000
530	A	636	LYS	1	0.908	0.960	56.704	0.001	0.001	0.000	0.000	0.000	0.000
531	A	637	MET	0	0.068	0.059	55.213	0.000	0.000	0.000	0.000	0.000	0.000
532	A	638	ARG	1	0.945	0.979	56.298	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	639	THR	0	-0.090	-0.061	55.138	0.000	0.000	0.000	0.000	0.000	0.000
534	A	640	LEU	0	0.037	0.022	51.622	0.001	0.001	0.000	0.000	0.000	0.000
535	A	641	THR	0	0.026	0.002	51.502	0.000	0.000	0.000	0.000	0.000	0.000
536	A	642	LYS	1	0.843	0.903	52.437	-0.005	-0.005	0.000	0.000	0.000	0.000
537	A	643	GLY	0	-0.018	0.009	50.069	0.001	0.001	0.000	0.000	0.000	0.000
538	A	644	ILE	0	0.018	0.026	46.937	0.000	0.000	0.000	0.000	0.000	0.000
539	A	645	ASP	-1	-0.783	-0.868	44.814	0.006	0.006	0.000	0.000	0.000	0.000
540	A	646	LYS	1	0.884	0.931	46.559	-0.001	-0.001	0.000	0.000	0.000	0.000
541	A	647	ARG	1	0.834	0.879	43.652	-0.008	-0.008	0.000	0.000	0.000	0.000
542	A	648	THR	0	-0.059	-0.019	40.342	0.000	0.000	0.000	0.000	0.000	0.000
543	A	649	GLN	0	0.099	0.035	41.544	0.001	0.001	0.000	0.000	0.000	0.000
544	A	650	PRO	0	-0.020	-0.005	44.534	0.000	0.000	0.000	0.000	0.000	0.000
545	A	651	GLU	-1	-0.793	-0.865	47.041	-0.008	-0.008	0.000	0.000	0.000	0.000
546	A	652	LEU	0	0.093	0.048	45.659	0.000	0.000	0.000	0.000	0.000	0.000
547	A	653	ARG	1	0.784	0.887	48.692	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	654	THR	0	-0.035	-0.029	50.634	0.001	0.001	0.000	0.000	0.000	0.000
549	A	655	ARG	1	0.942	0.953	48.907	0.009	0.009	0.000	0.000	0.000	0.000
550	A	656	ALA	0	0.008	0.011	52.182	0.000	0.000	0.000	0.000	0.000	0.000
551	A	657	ASP	-1	-0.834	-0.912	54.140	0.001	0.001	0.000	0.000	0.000	0.000
552	A	658	GLU	-1	-0.927	-0.966	56.684	-0.004	-0.004	0.000	0.000	0.000	0.000
553	A	659	ALA	0	0.035	0.026	56.462	0.000	0.000	0.000	0.000	0.000	0.000
554	A	660	LEU	0	-0.024	-0.017	58.135	0.000	0.000	0.000	0.000	0.000	0.000
555	A	661	LEU	0	-0.044	-0.021	59.765	0.000	0.000	0.000	0.000	0.000	0.000
556	A	662	ASN	0	0.040	0.017	61.039	0.000	0.000	0.000	0.000	0.000	0.000
557	A	663	LEU	0	0.062	0.049	60.502	0.000	0.000	0.000	0.000	0.000	0.000
558	A	664	GLY	0	-0.042	-0.026	63.348	0.000	0.000	0.000	0.000	0.000	0.000
559	A	665	ARG	1	0.877	0.926	64.686	0.003	0.003	0.000	0.000	0.000	0.000
560	A	666	PHE	0	0.065	0.025	65.808	0.000	0.000	0.000	0.000	0.000	0.000
561	A	667	VAL	0	-0.016	0.003	66.160	0.000	0.000	0.000	0.000	0.000	0.000
562	A	668	GLN	0	-0.062	-0.039	68.764	0.000	0.000	0.000	0.000	0.000	0.000
563	A	669	TYR	0	-0.066	-0.055	70.229	0.000	0.000	0.000	0.000	0.000	0.000
564	A	670	LYS	1	0.872	0.923	69.467	0.004	0.004	0.000	0.000	0.000	0.000
565	A	671	LYS	1	0.797	0.886	71.667	0.001	0.001	0.000	0.000	0.000	0.000
566	A	672	LYS	1	0.779	0.905	74.867	0.003	0.003	0.000	0.000	0.000	0.000
567	A	673	HIS	0	-0.024	-0.006	75.653	0.000	0.000	0.000	0.000	0.000	0.000
568	A	674	ALA	0	-0.014	0.000	76.678	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:PRO)