FMO DATABASE

FMODB ID: LN949

Calculation Name: 3PUK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PUK

Chain ID: A

ChEMBL ID:

UniProt ID: P70452

Base Structure: X-ray

Registration Date: 2023-09-23

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	552
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12055477.365257
FMO2-HF: Nuclear repulsion	11829098.598101
FMO2-HF: Total energy	-226378.767156
FMO2-MP2: Total energy	-227029.316889

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:7:GLU)

Summations of interaction energy for fragment #1(A:7: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.
-151.788	-158.672	36.781	-16.551	-13.344	0.18

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.710 / q_NPA : -0.836

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	9	GLY	0	0.038	0.019	3.467	-8.492	-4.871	0.028	-1.992	-1.657	0.004
4	A	10	LEU	0	0.003	-0.004	4.849	2.959	3.128	-0.001	-0.008	-0.159	0.000
5	A	11	LYS	1	0.833	0.921	7.093	-20.196	-20.196	0.000	0.000	0.000	0.000
6	A	12	SER	0	0.000	0.006	2.973	-1.982	-0.984	0.071	-0.451	-0.617	0.002
7	A	13	VAL	0	-0.054	-0.019	4.104	3.070	3.364	0.000	-0.050	-0.244	0.000
8	A	14	VAL	0	0.065	0.029	6.125	-2.553	-2.553	0.000	0.000	0.000	0.000
9	A	15	TRP	0	0.031	0.019	7.907	-2.246	-2.246	0.000	0.000	0.000	0.000
10	A	16	ARG	1	0.864	0.916	1.807	-115.311	-122.851	20.830	-7.134	-6.156	0.090
11	A	17	LYS	1	0.830	0.930	8.475	-24.877	-24.877	0.000	0.000	0.000	0.000
12	A	18	ILE	0	0.014	-0.006	10.901	-2.333	-2.333	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.826	0.875	11.265	-23.754	-23.754	0.000	0.000	0.000	0.000
14	A	20	THR	0	-0.030	-0.028	11.229	-1.804	-1.804	0.000	0.000	0.000	0.000
15	A	21	ALA	0	-0.041	0.000	13.801	-1.352	-1.352	0.000	0.000	0.000	0.000
16	A	22	VAL	0	-0.036	-0.029	16.248	-1.532	-1.532	0.000	0.000	0.000	0.000
17	A	23	PHE	0	-0.018	-0.003	14.923	-1.319	-1.319	0.000	0.000	0.000	0.000
18	A	24	ASP	-1	-0.769	-0.890	14.645	20.763	20.763	0.000	0.000	0.000	0.000
19	A	25	ASP	-1	-0.768	-0.825	18.114	14.564	14.564	0.000	0.000	0.000	0.000
20	A	26	CYS	0	-0.062	-0.024	20.181	-1.212	-1.212	0.000	0.000	0.000	0.000
21	A	27	ARG	1	0.855	0.932	20.251	-15.237	-15.237	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.865	0.906	22.381	-11.204	-11.204	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.807	-0.882	21.532	14.663	14.663	0.000	0.000	0.000	0.000
24	A	30	GLY	0	-0.004	0.008	24.737	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.859	-0.897	26.849	10.715	10.715	0.000	0.000	0.000	0.000
26	A	32	TRP	0	0.024	0.017	22.663	0.222	0.222	0.000	0.000	0.000	0.000
27	A	33	LYS	1	0.754	0.866	24.148	-13.248	-13.248	0.000	0.000	0.000	0.000
28	A	34	ILE	0	0.037	0.023	25.876	0.254	0.254	0.000	0.000	0.000	0.000
29	A	35	MET	0	0.001	0.010	19.549	0.280	0.280	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.062	-0.036	25.172	-0.325	-0.325	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.060	0.038	21.588	0.252	0.252	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.764	-0.814	24.595	11.899	11.899	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.894	-0.931	24.475	11.446	11.446	0.000	0.000	0.000	0.000
34	A	40	PHE	0	0.040	0.026	18.622	0.191	0.191	0.000	0.000	0.000	0.000
35	A	41	THR	0	0.019	-0.014	20.183	0.513	0.513	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.035	-0.034	19.565	0.555	0.555	0.000	0.000	0.000	0.000
37	A	43	LYS	1	0.792	0.897	19.676	-12.097	-12.097	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.006	0.000	14.711	0.655	0.655	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.014	-0.002	14.908	1.137	1.137	0.000	0.000	0.000	0.000
40	A	46	SER	0	0.015	-0.006	14.626	0.678	0.678	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.000	0.025	14.059	0.435	0.435	0.000	0.000	0.000	0.000
42	A	48	CYS	0	-0.132	-0.075	9.988	1.194	1.194	0.000	0.000	0.000	0.000
43	A	49	CYS	0	-0.052	-0.012	10.103	1.319	1.319	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.880	0.935	11.410	-21.064	-21.064	0.000	0.000	0.000	0.000
45	A	51	MET	0	-0.007	-0.023	15.253	0.003	0.003	0.000	0.000	0.000	0.000
46	A	52	THR	0	-0.025	-0.020	16.297	-0.562	-0.562	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.782	-0.883	12.825	18.831	18.831	0.000	0.000	0.000	0.000
48	A	54	LEU	0	0.011	-0.003	15.508	0.471	0.471	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.004	0.006	17.730	-0.408	-0.408	0.000	0.000	0.000	0.000
50	A	56	GLU	-1	-0.941	-0.972	15.820	17.389	17.389	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.847	-0.902	14.527	21.461	21.461	0.000	0.000	0.000	0.000
52	A	58	GLY	0	-0.014	0.004	17.952	-0.361	-0.361	0.000	0.000	0.000	0.000
53	A	59	ILE	0	-0.038	-0.024	20.109	-0.881	-0.881	0.000	0.000	0.000	0.000
54	A	60	THR	0	-0.013	-0.027	22.717	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	61	VAL	0	-0.046	-0.015	25.406	-0.363	-0.363	0.000	0.000	0.000	0.000
56	A	62	ILE	0	0.032	0.020	21.681	0.288	0.288	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.811	-0.905	25.304	9.219	9.219	0.000	0.000	0.000	0.000
58	A	64	ASN	0	0.006	0.005	27.076	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	65	ILE	0	-0.014	-0.016	28.608	-0.397	-0.397	0.000	0.000	0.000	0.000
60	A	66	TYR	0	0.023	-0.013	29.265	-0.295	-0.295	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.779	0.911	32.488	-9.323	-9.323	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.015	0.003	34.245	0.254	0.254	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.785	0.864	31.719	-9.563	-9.563	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.810	-0.905	36.240	8.330	8.330	0.000	0.000	0.000	0.000
65	A	71	PRO	0	-0.058	-0.030	36.428	0.230	0.230	0.000	0.000	0.000	0.000
66	A	72	VAL	0	0.041	0.023	34.300	-0.120	-0.120	0.000	0.000	0.000	0.000
67	A	73	ARG	1	0.871	0.925	35.451	-7.494	-7.494	0.000	0.000	0.000	0.000
68	A	74	GLN	0	-0.024	-0.001	35.554	0.138	0.138	0.000	0.000	0.000	0.000
69	A	75	MET	0	0.020	0.010	31.113	0.207	0.207	0.000	0.000	0.000	0.000
70	A	76	LYS	1	0.802	0.882	29.132	-11.224	-11.224	0.000	0.000	0.000	0.000
71	A	77	ALA	0	0.022	0.022	28.734	0.102	0.102	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.014	0.005	21.455	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	79	TYR	0	-0.011	-0.052	25.357	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	80	PHE	0	0.064	0.033	17.379	0.066	0.066	0.000	0.000	0.000	0.000
75	A	81	ILE	0	-0.040	-0.021	22.880	-0.288	-0.288	0.000	0.000	0.000	0.000
76	A	82	SER	0	0.092	0.030	23.886	0.227	0.227	0.000	0.000	0.000	0.000
77	A	83	PRO	0	-0.005	-0.006	24.649	-0.480	-0.480	0.000	0.000	0.000	0.000
78	A	84	THR	0	-0.022	-0.007	27.654	-0.548	-0.548	0.000	0.000	0.000	0.000
79	A	85	PRO	0	0.028	-0.005	29.960	-0.122	-0.122	0.000	0.000	0.000	0.000
80	A	86	LYS	1	0.976	0.988	32.254	-9.458	-9.458	0.000	0.000	0.000	0.000
81	A	87	SER	0	0.023	-0.008	28.012	-0.344	-0.344	0.000	0.000	0.000	0.000
82	A	88	VAL	0	0.066	0.032	30.722	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	89	ASP	-1	-0.814	-0.900	32.483	8.151	8.151	0.000	0.000	0.000	0.000
84	A	90	CYS	0	-0.079	-0.037	32.714	-0.293	-0.293	0.000	0.000	0.000	0.000
85	A	91	PHE	0	0.064	0.043	31.521	-0.076	-0.076	0.000	0.000	0.000	0.000
86	A	92	LEU	0	0.053	0.019	33.570	-0.194	-0.194	0.000	0.000	0.000	0.000
87	A	93	ARG	1	0.801	0.897	37.056	-8.506	-8.506	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.761	-0.828	33.677	9.193	9.193	0.000	0.000	0.000	0.000
89	A	95	PHE	0	-0.046	-0.042	33.238	-0.096	-0.096	0.000	0.000	0.000	0.000
90	A	96	GLY	0	0.053	0.037	37.712	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	97	SER	0	0.001	-0.007	40.453	-0.290	-0.290	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.809	0.879	42.541	-6.884	-6.884	0.000	0.000	0.000	0.000
93	A	99	SER	0	0.006	0.013	42.550	-0.147	-0.147	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.819	-0.879	42.912	7.104	7.104	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.838	0.908	37.524	-8.420	-8.420	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.870	0.948	36.213	-8.559	-8.559	0.000	0.000	0.000	0.000
97	A	103	TYR	0	0.051	0.031	33.082	0.015	0.015	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.913	0.967	33.863	-9.106	-9.106	0.000	0.000	0.000	0.000
99	A	105	ALA	0	-0.038	-0.031	32.422	-0.248	-0.248	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.025	0.022	30.324	0.150	0.150	0.000	0.000	0.000	0.000
101	A	107	TYR	0	-0.022	-0.012	25.793	-0.297	-0.297	0.000	0.000	0.000	0.000
102	A	108	ILE	0	0.020	0.007	26.210	0.205	0.205	0.000	0.000	0.000	0.000
103	A	109	TYR	0	-0.057	-0.057	20.879	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	110	PHE	0	0.039	0.011	22.742	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	THR	0	-0.001	-0.013	19.599	0.311	0.311	0.000	0.000	0.000	0.000
106	A	112	ASP	-1	-0.783	-0.885	20.084	15.477	15.477	0.000	0.000	0.000	0.000
107	A	113	PHE	0	0.037	0.025	22.572	-0.198	-0.198	0.000	0.000	0.000	0.000
108	A	114	CYS	0	-0.060	-0.025	25.601	-0.459	-0.459	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.033	0.022	28.752	-0.266	-0.266	0.000	0.000	0.000	0.000
110	A	116	ASP	-1	-0.781	-0.891	32.018	9.285	9.285	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.051	-0.024	34.996	-0.096	-0.096	0.000	0.000	0.000	0.000
112	A	118	LEU	0	-0.043	-0.023	32.018	-0.259	-0.259	0.000	0.000	0.000	0.000
113	A	119	PHE	0	0.074	0.022	31.102	-0.122	-0.122	0.000	0.000	0.000	0.000
114	A	120	ASN	0	-0.040	-0.039	33.632	-0.231	-0.231	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.891	0.943	36.929	-8.604	-8.604	0.000	0.000	0.000	0.000
116	A	122	ILE	0	-0.010	-0.001	31.610	-0.126	-0.126	0.000	0.000	0.000	0.000
117	A	123	LYS	1	0.863	0.930	35.787	-8.708	-8.708	0.000	0.000	0.000	0.000
118	A	124	ALA	0	-0.016	0.001	36.966	-0.137	-0.137	0.000	0.000	0.000	0.000
119	A	125	SER	0	-0.043	-0.002	39.431	-0.287	-0.287	0.000	0.000	0.000	0.000
120	A	126	CYM	-1	-0.724	-0.824	38.830	7.910	7.910	0.000	0.000	0.000	0.000
121	A	127	SER	0	-0.056	-0.014	36.293	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	128	LYS	1	0.823	0.872	37.069	-7.666	-7.666	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.006	-0.035	35.673	0.082	0.082	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.010	0.025	30.968	0.224	0.224	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.845	0.922	30.316	-9.859	-9.859	0.000	0.000	0.000	0.000
126	A	132	ARG	1	0.848	0.900	23.563	-13.254	-13.254	0.000	0.000	0.000	0.000
127	A	133	CYS	0	0.008	0.011	27.293	-0.255	-0.255	0.000	0.000	0.000	0.000
128	A	134	LYS	1	0.839	0.934	19.071	-16.527	-16.527	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.795	-0.897	22.353	12.475	12.475	0.000	0.000	0.000	0.000
130	A	136	ILE	0	-0.010	-0.011	16.038	0.376	0.376	0.000	0.000	0.000	0.000
131	A	137	ASN	0	0.007	0.006	16.817	1.508	1.508	0.000	0.000	0.000	0.000
132	A	138	ILE	0	-0.034	-0.019	13.091	1.323	1.323	0.000	0.000	0.000	0.000
133	A	139	SER	0	-0.015	-0.021	16.635	-0.681	-0.681	0.000	0.000	0.000	0.000
134	A	140	PHE	0	-0.012	0.001	12.245	-0.539	-0.539	0.000	0.000	0.000	0.000
135	A	141	ILE	0	0.025	0.002	16.009	0.699	0.699	0.000	0.000	0.000	0.000
136	A	142	PRO	0	-0.014	-0.005	10.665	-0.270	-0.270	0.000	0.000	0.000	0.000
137	A	143	GLN	0	0.024	0.012	12.114	0.778	0.778	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.773	-0.843	11.599	16.939	16.939	0.000	0.000	0.000	0.000
139	A	145	SER	0	-0.047	-0.060	7.083	1.408	1.408	0.000	0.000	0.000	0.000
140	A	146	GLN	0	0.016	0.016	8.250	1.735	1.735	0.000	0.000	0.000	0.000
141	A	147	VAL	0	0.004	0.000	11.053	-1.037	-1.037	0.000	0.000	0.000	0.000
142	A	148	TYR	0	-0.040	-0.015	13.560	0.410	0.410	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.004	-0.001	15.659	-1.064	-1.064	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.059	-0.017	18.823	0.652	0.652	0.000	0.000	0.000	0.000
145	A	151	ASP	-1	-0.804	-0.905	21.354	12.603	12.603	0.000	0.000	0.000	0.000
146	A	152	VAL	0	0.010	0.014	23.758	-0.364	-0.364	0.000	0.000	0.000	0.000
147	A	153	PRO	0	-0.013	-0.025	27.080	-0.209	-0.209	0.000	0.000	0.000	0.000
148	A	154	ASP	-1	-0.826	-0.906	29.727	8.831	8.831	0.000	0.000	0.000	0.000
149	A	155	ALA	0	0.023	0.014	28.819	-0.253	-0.253	0.000	0.000	0.000	0.000
150	A	156	PHE	0	0.016	0.020	30.296	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	157	TYR	0	0.045	0.009	31.821	-0.219	-0.219	0.000	0.000	0.000	0.000
152	A	158	TYR	0	-0.031	-0.024	34.259	-0.352	-0.352	0.000	0.000	0.000	0.000
153	A	159	CYS	0	-0.045	-0.007	32.242	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	160	TYR	0	-0.012	-0.028	31.771	0.028	0.028	0.000	0.000	0.000	0.000
155	A	161	SER	0	0.007	0.019	36.982	-0.269	-0.269	0.000	0.000	0.000	0.000
156	A	162	PRO	0	-0.031	-0.011	39.982	0.029	0.029	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.885	-0.946	42.743	7.433	7.433	0.000	0.000	0.000	0.000
158	A	164	PRO	0	-0.010	0.007	44.343	-0.116	-0.116	0.000	0.000	0.000	0.000
159	A	165	SER	0	0.003	-0.009	44.341	0.114	0.114	0.000	0.000	0.000	0.000
160	A	166	ASN	0	0.004	0.003	40.275	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.092	0.045	39.667	0.258	0.258	0.000	0.000	0.000	0.000
162	A	168	SER	0	-0.023	-0.021	39.281	0.204	0.204	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.906	0.954	37.385	-7.657	-7.657	0.000	0.000	0.000	0.000
164	A	170	LYS	1	0.902	0.953	34.960	-8.655	-8.655	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.812	-0.875	34.060	9.471	9.471	0.000	0.000	0.000	0.000
166	A	172	VAL	0	0.001	-0.001	32.900	0.282	0.282	0.000	0.000	0.000	0.000
167	A	173	VAL	0	-0.005	0.003	30.427	0.386	0.386	0.000	0.000	0.000	0.000
168	A	174	MET	0	-0.029	-0.014	29.426	0.502	0.502	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.867	-0.935	28.739	10.781	10.781	0.000	0.000	0.000	0.000
170	A	176	ALA	0	0.006	0.015	27.507	0.463	0.463	0.000	0.000	0.000	0.000
171	A	177	MET	0	-0.030	-0.030	25.074	0.501	0.501	0.000	0.000	0.000	0.000
172	A	178	ALA	0	0.006	0.011	23.809	0.686	0.686	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.848	-0.932	23.239	12.570	12.570	0.000	0.000	0.000	0.000
174	A	180	GLN	0	0.040	0.010	21.196	0.620	0.620	0.000	0.000	0.000	0.000
175	A	181	ILE	0	0.026	0.019	19.461	1.116	1.116	0.000	0.000	0.000	0.000
176	A	182	VAL	0	0.006	0.010	18.322	1.167	1.167	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.034	-0.031	17.579	1.278	1.278	0.000	0.000	0.000	0.000
178	A	184	VAL	0	0.002	0.024	13.836	1.633	1.633	0.000	0.000	0.000	0.000
179	A	185	CYS	0	-0.030	-0.012	13.288	2.084	2.084	0.000	0.000	0.000	0.000
180	A	186	ALA	0	0.043	0.031	13.694	1.800	1.800	0.000	0.000	0.000	0.000
181	A	187	THR	0	-0.059	-0.051	10.411	0.358	0.358	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.063	-0.025	8.685	4.071	4.071	0.000	0.000	0.000	0.000
183	A	189	ASP	-1	-0.837	-0.882	9.555	33.744	33.744	0.000	0.000	0.000	0.000
184	A	190	GLU	-1	-0.784	-0.847	11.619	25.537	25.537	0.000	0.000	0.000	0.000
185	A	191	ASN	0	-0.011	-0.005	14.000	-1.210	-1.210	0.000	0.000	0.000	0.000
186	A	192	PRO	0	0.040	0.029	16.339	-0.682	-0.682	0.000	0.000	0.000	0.000
187	A	193	GLY	0	0.014	-0.005	18.583	-0.917	-0.917	0.000	0.000	0.000	0.000
188	A	194	VAL	0	-0.027	-0.004	21.904	0.249	0.249	0.000	0.000	0.000	0.000
189	A	195	ARG	1	0.882	0.946	23.685	-13.413	-13.413	0.000	0.000	0.000	0.000
190	A	196	TYR	0	0.005	0.009	25.691	0.308	0.308	0.000	0.000	0.000	0.000
191	A	197	LYS	1	0.743	0.890	28.415	-10.013	-10.013	0.000	0.000	0.000	0.000
192	A	198	SER	0	-0.012	-0.019	30.576	-0.145	-0.145	0.000	0.000	0.000	0.000
193	A	199	LYS	1	0.860	0.918	33.410	-9.468	-9.468	0.000	0.000	0.000	0.000
194	A	200	PRO	0	-0.018	0.025	34.127	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	201	LEU	0	0.021	0.009	34.970	0.278	0.278	0.000	0.000	0.000	0.000
196	A	202	ASP	-1	-0.829	-0.904	35.468	8.928	8.928	0.000	0.000	0.000	0.000
197	A	203	ASN	0	0.033	0.017	32.230	0.058	0.058	0.000	0.000	0.000	0.000
198	A	204	ALA	0	0.020	-0.008	29.125	0.247	0.247	0.000	0.000	0.000	0.000
199	A	205	SER	0	-0.028	-0.015	29.232	0.280	0.280	0.000	0.000	0.000	0.000
200	A	206	LYS	1	0.891	0.926	31.221	-9.070	-9.070	0.000	0.000	0.000	0.000
201	A	207	LEU	0	-0.001	-0.006	25.787	0.103	0.103	0.000	0.000	0.000	0.000
202	A	208	ALA	0	0.013	0.008	26.502	0.396	0.396	0.000	0.000	0.000	0.000
203	A	209	GLN	0	-0.002	-0.005	27.445	0.148	0.148	0.000	0.000	0.000	0.000
204	A	210	LEU	0	-0.011	-0.001	28.984	0.087	0.087	0.000	0.000	0.000	0.000
205	A	211	VAL	0	0.002	0.001	22.564	0.186	0.186	0.000	0.000	0.000	0.000
206	A	212	GLU	-1	-0.819	-0.888	24.966	12.733	12.733	0.000	0.000	0.000	0.000
207	A	213	LYS	1	0.792	0.880	26.260	-10.808	-10.808	0.000	0.000	0.000	0.000
208	A	214	LYS	1	0.842	0.907	24.938	-11.423	-11.423	0.000	0.000	0.000	0.000
209	A	215	LEU	0	-0.058	-0.035	20.250	0.376	0.376	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.810	-0.861	23.237	11.357	11.357	0.000	0.000	0.000	0.000
211	A	217	ASP	-1	-0.836	-0.898	26.042	10.929	10.929	0.000	0.000	0.000	0.000
212	A	218	TYR	0	0.009	-0.016	18.109	0.330	0.330	0.000	0.000	0.000	0.000
213	A	219	TYR	0	-0.045	-0.051	16.057	0.023	0.023	0.000	0.000	0.000	0.000
214	A	220	LYS	1	0.682	0.820	21.936	-11.719	-11.719	0.000	0.000	0.000	0.000
215	A	221	ILE	0	-0.016	-0.017	24.529	-0.485	-0.485	0.000	0.000	0.000	0.000
216	A	222	ASP	-1	-0.868	-0.914	18.570	18.160	18.160	0.000	0.000	0.000	0.000
217	A	223	GLU	-1	-0.942	-0.967	21.243	13.279	13.279	0.000	0.000	0.000	0.000
218	A	224	LYS	1	0.723	0.845	10.904	-28.050	-28.050	0.000	0.000	0.000	0.000
219	A	225	GLY	0	-0.006	-0.009	17.667	0.457	0.457	0.000	0.000	0.000	0.000
220	A	226	LEU	0	-0.064	-0.028	11.373	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	227	ILE	0	-0.006	0.004	12.764	0.515	0.515	0.000	0.000	0.000	0.000
222	A	228	LYS	1	1.008	0.992	16.695	-14.317	-14.317	0.000	0.000	0.000	0.000
223	A	229	GLY	0	-0.010	0.008	20.204	-0.063	-0.063	0.000	0.000	0.000	0.000
224	A	230	LYS	1	0.837	0.908	19.763	-12.854	-12.854	0.000	0.000	0.000	0.000
225	A	231	THR	0	0.012	-0.019	14.673	-0.457	-0.457	0.000	0.000	0.000	0.000
226	A	232	GLN	0	-0.043	-0.020	14.600	-1.099	-1.099	0.000	0.000	0.000	0.000
227	A	233	SER	0	0.003	-0.027	14.153	0.434	0.434	0.000	0.000	0.000	0.000
228	A	234	GLN	0	-0.008	0.004	16.225	-1.710	-1.710	0.000	0.000	0.000	0.000
229	A	235	LEU	0	0.002	-0.001	18.237	0.855	0.855	0.000	0.000	0.000	0.000
230	A	236	LEU	0	0.001	0.011	20.269	-0.842	-0.842	0.000	0.000	0.000	0.000
231	A	237	ILE	0	0.005	0.010	22.834	0.271	0.271	0.000	0.000	0.000	0.000
232	A	238	ILE	0	0.003	-0.013	25.185	-0.519	-0.519	0.000	0.000	0.000	0.000
233	A	239	ASP	-1	-0.749	-0.866	27.524	10.113	10.113	0.000	0.000	0.000	0.000
234	A	240	ARG	1	0.779	0.869	26.062	-11.507	-11.507	0.000	0.000	0.000	0.000
235	A	241	GLY	0	0.039	0.001	31.089	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	242	PHE	0	-0.066	-0.046	26.908	-0.191	-0.191	0.000	0.000	0.000	0.000
237	A	243	ASP	-1	-0.768	-0.852	29.360	10.309	10.309	0.000	0.000	0.000	0.000
238	A	244	PRO	0	0.027	0.019	30.832	0.200	0.200	0.000	0.000	0.000	0.000
239	A	245	VAL	0	0.038	0.040	32.896	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	246	SER	0	-0.002	-0.042	27.524	-0.052	-0.052	0.000	0.000	0.000	0.000
241	A	247	THR	0	-0.101	-0.053	28.566	0.183	0.183	0.000	0.000	0.000	0.000
242	A	248	VAL	0	-0.005	0.002	30.131	-0.120	-0.120	0.000	0.000	0.000	0.000
243	A	249	LEU	0	0.026	0.027	30.954	-0.208	-0.208	0.000	0.000	0.000	0.000
244	A	250	HIS	1	0.749	0.844	31.047	-8.272	-8.272	0.000	0.000	0.000	0.000
245	A	251	GLU	-1	-0.814	-0.899	25.590	10.856	10.856	0.000	0.000	0.000	0.000
246	A	252	LEU	0	0.010	-0.023	28.208	-0.129	-0.129	0.000	0.000	0.000	0.000
247	A	253	THR	0	-0.057	-0.008	22.655	0.093	0.093	0.000	0.000	0.000	0.000
248	A	254	PHE	0	0.006	-0.008	21.422	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	255	GLN	0	0.020	0.023	17.111	-0.073	-0.073	0.000	0.000	0.000	0.000
250	A	256	ALA	0	0.017	-0.008	21.814	-0.231	-0.231	0.000	0.000	0.000	0.000
251	A	257	MET	0	-0.008	0.013	24.274	-0.435	-0.435	0.000	0.000	0.000	0.000
252	A	258	ALA	0	0.013	-0.014	24.283	-0.354	-0.354	0.000	0.000	0.000	0.000
253	A	259	TYR	0	-0.065	-0.079	20.230	-0.255	-0.255	0.000	0.000	0.000	0.000
254	A	260	ASP	-1	-0.810	-0.870	26.021	9.110	9.110	0.000	0.000	0.000	0.000
255	A	261	LEU	0	-0.044	-0.010	29.193	-0.408	-0.408	0.000	0.000	0.000	0.000
256	A	262	LEU	0	-0.031	-0.016	27.908	-0.400	-0.400	0.000	0.000	0.000	0.000
257	A	263	PRO	0	0.011	0.014	29.024	0.207	0.207	0.000	0.000	0.000	0.000
258	A	264	ILE	0	-0.049	-0.020	23.296	-0.046	-0.046	0.000	0.000	0.000	0.000
259	A	265	GLU	-1	-0.800	-0.884	25.057	10.281	10.281	0.000	0.000	0.000	0.000
260	A	266	ASN	0	-0.047	-0.037	23.411	0.087	0.087	0.000	0.000	0.000	0.000
261	A	267	ASP	-1	-0.768	-0.841	19.349	14.052	14.052	0.000	0.000	0.000	0.000
262	A	268	THR	0	-0.078	-0.049	20.996	0.267	0.267	0.000	0.000	0.000	0.000
263	A	269	TYR	0	0.022	-0.011	23.400	-0.419	-0.419	0.000	0.000	0.000	0.000
264	A	270	LYS	1	0.824	0.890	25.586	-10.055	-10.055	0.000	0.000	0.000	0.000
265	A	271	TYR	0	-0.048	-0.001	27.312	0.017	0.017	0.000	0.000	0.000	0.000
266	A	272	LYS	1	0.858	0.897	30.822	-8.714	-8.714	0.000	0.000	0.000	0.000
267	A	273	THR	0	-0.092	-0.033	31.286	0.121	0.121	0.000	0.000	0.000	0.000
268	A	274	ASP	-1	-0.829	-0.950	31.089	7.952	7.952	0.000	0.000	0.000	0.000
269	A	275	GLY	0	-0.017	0.014	34.560	0.064	0.064	0.000	0.000	0.000	0.000
270	A	276	LYS	1	0.820	0.897	35.853	-7.267	-7.267	0.000	0.000	0.000	0.000
271	A	277	GLU	-1	-0.826	-0.919	33.033	7.986	7.986	0.000	0.000	0.000	0.000
272	A	278	LYS	1	0.888	0.937	28.542	-9.047	-9.047	0.000	0.000	0.000	0.000
273	A	279	GLU	-1	-0.804	-0.870	25.679	10.165	10.165	0.000	0.000	0.000	0.000
274	A	280	ALA	0	-0.039	-0.020	22.052	0.099	0.099	0.000	0.000	0.000	0.000
275	A	281	VAL	0	0.036	0.022	18.087	-0.237	-0.237	0.000	0.000	0.000	0.000
276	A	282	LEU	0	-0.059	-0.017	18.309	0.159	0.159	0.000	0.000	0.000	0.000
277	A	283	GLU	-1	-0.885	-0.946	14.048	16.222	16.222	0.000	0.000	0.000	0.000
278	A	284	GLU	-1	-0.779	-0.902	9.488	22.237	22.237	0.000	0.000	0.000	0.000
279	A	285	ASP	-1	-0.826	-0.904	10.498	21.175	21.175	0.000	0.000	0.000	0.000
280	A	286	ASP	-1	-0.795	-0.888	11.603	13.654	13.654	0.000	0.000	0.000	0.000
281	A	287	ASP	-1	-0.816	-0.904	11.500	15.636	15.636	0.000	0.000	0.000	0.000
282	A	288	LEU	0	-0.083	-0.055	12.582	-0.110	-0.110	0.000	0.000	0.000	0.000
283	A	289	TRP	0	0.065	0.020	15.685	-0.100	-0.100	0.000	0.000	0.000	0.000
284	A	290	VAL	0	-0.012	0.010	10.202	-0.159	-0.159	0.000	0.000	0.000	0.000
285	A	291	ARG	1	0.784	0.898	13.643	-15.823	-15.823	0.000	0.000	0.000	0.000
286	A	292	VAL	0	0.014	0.007	15.295	-0.366	-0.366	0.000	0.000	0.000	0.000
287	A	293	ARG	1	0.744	0.856	11.889	-18.095	-18.095	0.000	0.000	0.000	0.000
288	A	294	HIS	0	0.055	0.025	14.615	-1.104	-1.104	0.000	0.000	0.000	0.000
289	A	295	ARG	1	0.795	0.881	17.113	-13.879	-13.879	0.000	0.000	0.000	0.000
290	A	296	HIS	0	0.091	0.035	21.777	-0.085	-0.085	0.000	0.000	0.000	0.000
291	A	297	ILE	0	0.026	0.005	25.558	0.035	0.035	0.000	0.000	0.000	0.000
292	A	298	ALA	0	-0.011	-0.001	27.232	-0.077	-0.077	0.000	0.000	0.000	0.000
293	A	299	VAL	0	0.017	0.011	23.580	-0.067	-0.067	0.000	0.000	0.000	0.000
294	A	300	VAL	0	-0.021	-0.014	22.227	0.173	0.173	0.000	0.000	0.000	0.000
295	A	301	LEU	0	-0.060	-0.022	24.371	0.013	0.013	0.000	0.000	0.000	0.000
296	A	302	GLU	-1	-0.954	-0.997	27.151	9.091	9.091	0.000	0.000	0.000	0.000
297	A	303	GLU	-1	-0.824	-0.889	22.303	12.263	12.263	0.000	0.000	0.000	0.000
298	A	304	ILE	0	-0.077	-0.030	21.785	0.291	0.291	0.000	0.000	0.000	0.000
299	A	305	PRO	0	0.025	0.033	24.510	-0.179	-0.179	0.000	0.000	0.000	0.000
300	A	306	LYS	1	0.905	0.941	28.208	-8.584	-8.584	0.000	0.000	0.000	0.000
301	A	307	LEU	0	0.074	0.015	30.111	-0.076	-0.076	0.000	0.000	0.000	0.000
302	A	308	MET	0	-0.003	0.019	24.645	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	309	LYS	1	0.769	0.879	29.447	-7.779	-7.779	0.000	0.000	0.000	0.000
304	A	310	GLU	-1	-0.723	-0.851	33.002	7.597	7.597	0.000	0.000	0.000	0.000
305	A	311	ILE	0	0.007	-0.004	31.987	0.115	0.115	0.000	0.000	0.000	0.000
306	A	312	SER	0	-0.055	-0.019	29.087	0.101	0.101	0.000	0.000	0.000	0.000
307	A	313	SER	0	0.028	0.013	31.053	0.075	0.075	0.000	0.000	0.000	0.000
308	A	314	THR	0	-0.114	-0.067	33.703	-0.172	-0.172	0.000	0.000	0.000	0.000
309	A	315	LYS	1	1.046	1.041	35.421	-7.809	-7.809	0.000	0.000	0.000	0.000
310	A	323	SER	0	0.039	0.012	42.198	-0.047	-0.047	0.000	0.000	0.000	0.000
311	A	324	LEU	0	-0.008	-0.013	37.153	0.163	0.163	0.000	0.000	0.000	0.000
312	A	325	SER	0	0.061	0.029	37.631	0.045	0.045	0.000	0.000	0.000	0.000
313	A	326	ALA	0	0.037	0.024	32.877	0.107	0.107	0.000	0.000	0.000	0.000
314	A	327	LEU	0	0.026	0.010	33.906	0.240	0.240	0.000	0.000	0.000	0.000
315	A	328	THR	0	0.044	0.011	34.178	0.168	0.168	0.000	0.000	0.000	0.000
316	A	329	GLN	0	0.049	0.026	29.163	0.167	0.167	0.000	0.000	0.000	0.000
317	A	330	LEU	0	0.012	-0.002	29.819	0.287	0.287	0.000	0.000	0.000	0.000
318	A	331	MET	0	-0.043	-0.020	31.243	0.045	0.045	0.000	0.000	0.000	0.000
319	A	332	LYS	1	0.917	0.958	28.258	-9.288	-9.288	0.000	0.000	0.000	0.000
320	A	333	LYS	1	0.954	0.979	25.970	-9.577	-9.577	0.000	0.000	0.000	0.000
321	A	334	MET	0	-0.009	0.005	26.481	0.247	0.247	0.000	0.000	0.000	0.000
322	A	335	PRO	0	-0.025	-0.024	27.932	0.124	0.124	0.000	0.000	0.000	0.000
323	A	336	HIS	0	0.060	0.039	21.864	-0.132	-0.132	0.000	0.000	0.000	0.000
324	A	337	PHE	0	0.000	-0.001	23.484	0.278	0.278	0.000	0.000	0.000	0.000
325	A	338	ARG	1	0.981	0.984	24.881	-9.031	-9.031	0.000	0.000	0.000	0.000
326	A	339	LYS	1	0.911	0.955	20.943	-11.204	-11.204	0.000	0.000	0.000	0.000
327	A	340	GLN	0	0.066	0.039	19.821	0.466	0.466	0.000	0.000	0.000	0.000
328	A	341	ILE	0	0.026	0.010	22.312	0.016	0.016	0.000	0.000	0.000	0.000
329	A	342	SER	0	-0.040	-0.008	24.848	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	343	LYS	1	0.843	0.918	16.167	-14.593	-14.593	0.000	0.000	0.000	0.000
331	A	344	GLN	0	-0.028	-0.021	22.231	0.049	0.049	0.000	0.000	0.000	0.000
332	A	345	VAL	0	-0.021	-0.014	23.720	-0.168	-0.168	0.000	0.000	0.000	0.000
333	A	346	VAL	0	0.025	0.032	22.393	-0.164	-0.164	0.000	0.000	0.000	0.000
334	A	347	HIS	0	0.019	0.008	20.212	0.145	0.145	0.000	0.000	0.000	0.000
335	A	348	LEU	0	-0.057	-0.022	23.416	-0.086	-0.086	0.000	0.000	0.000	0.000
336	A	349	ASN	0	-0.001	-0.019	26.921	-0.135	-0.135	0.000	0.000	0.000	0.000
337	A	350	LEU	0	0.055	0.048	23.018	-0.205	-0.205	0.000	0.000	0.000	0.000
338	A	351	ALA	0	0.036	0.014	26.222	-0.082	-0.082	0.000	0.000	0.000	0.000
339	A	352	GLU	-1	-0.867	-0.915	27.873	8.305	8.305	0.000	0.000	0.000	0.000
340	A	353	ASP	-1	-0.826	-0.882	30.122	8.607	8.607	0.000	0.000	0.000	0.000
341	A	354	CYS	0	-0.049	-0.011	28.121	-0.067	-0.067	0.000	0.000	0.000	0.000
342	A	355	MET	0	0.002	0.000	30.748	-0.276	-0.276	0.000	0.000	0.000	0.000
343	A	356	ASN	0	-0.001	-0.002	32.855	-0.359	-0.359	0.000	0.000	0.000	0.000
344	A	357	LYS	1	0.930	0.954	33.417	-8.588	-8.588	0.000	0.000	0.000	0.000
345	A	358	PHE	0	0.025	0.018	33.085	-0.170	-0.170	0.000	0.000	0.000	0.000
346	A	359	LYS	1	0.870	0.913	35.171	-7.884	-7.884	0.000	0.000	0.000	0.000
347	A	360	LEU	0	-0.009	0.015	38.279	-0.207	-0.207	0.000	0.000	0.000	0.000
348	A	361	ASN	0	-0.033	-0.030	38.627	-0.026	-0.026	0.000	0.000	0.000	0.000
349	A	362	ILE	0	0.073	0.041	33.458	-0.047	-0.047	0.000	0.000	0.000	0.000
350	A	363	GLU	-1	-0.812	-0.875	36.425	7.611	7.611	0.000	0.000	0.000	0.000
351	A	364	LYS	1	0.757	0.845	37.343	-7.254	-7.254	0.000	0.000	0.000	0.000
352	A	365	LEU	0	0.016	0.022	37.389	-0.051	-0.051	0.000	0.000	0.000	0.000
353	A	366	CYS	0	0.015	-0.005	34.534	0.076	0.076	0.000	0.000	0.000	0.000
354	A	367	LYS	1	0.899	0.962	36.631	-7.478	-7.478	0.000	0.000	0.000	0.000
355	A	368	THR	0	0.045	0.026	39.121	-0.011	-0.011	0.000	0.000	0.000	0.000
356	A	369	GLU	-1	-0.827	-0.901	35.479	8.390	8.390	0.000	0.000	0.000	0.000
357	A	370	GLN	0	-0.015	-0.001	32.641	0.341	0.341	0.000	0.000	0.000	0.000
358	A	371	ASP	-1	-0.908	-0.961	36.750	7.227	7.227	0.000	0.000	0.000	0.000
359	A	372	LEU	0	-0.035	-0.010	40.148	-0.045	-0.045	0.000	0.000	0.000	0.000
360	A	373	ALA	0	-0.031	-0.013	35.408	-0.018	-0.018	0.000	0.000	0.000	0.000
361	A	374	LEU	0	-0.011	-0.006	34.113	0.132	0.132	0.000	0.000	0.000	0.000
362	A	375	GLY	0	-0.019	0.013	37.882	-0.079	-0.079	0.000	0.000	0.000	0.000
363	A	376	THR	0	-0.100	-0.064	39.814	-0.142	-0.142	0.000	0.000	0.000	0.000
364	A	377	ASP	-1	-0.693	-0.839	36.905	8.354	8.354	0.000	0.000	0.000	0.000
365	A	378	ALA	0	-0.040	-0.041	39.076	-0.180	-0.180	0.000	0.000	0.000	0.000
366	A	379	GLU	-1	-0.886	-0.923	40.777	7.147	7.147	0.000	0.000	0.000	0.000
367	A	380	GLY	0	0.024	0.031	42.782	-0.191	-0.191	0.000	0.000	0.000	0.000
368	A	381	GLN	0	-0.082	-0.081	42.363	-0.047	-0.047	0.000	0.000	0.000	0.000
369	A	382	ARG	1	0.900	0.945	44.199	-6.765	-6.765	0.000	0.000	0.000	0.000
370	A	383	VAL	0	0.052	0.058	44.321	-0.044	-0.044	0.000	0.000	0.000	0.000
371	A	384	LYS	1	0.883	0.935	47.274	-6.068	-6.068	0.000	0.000	0.000	0.000
372	A	385	ASP	-1	-0.886	-0.936	48.859	6.065	6.065	0.000	0.000	0.000	0.000
373	A	386	SER	0	0.014	-0.002	44.901	-0.063	-0.063	0.000	0.000	0.000	0.000
374	A	387	MET	0	-0.004	-0.002	46.434	0.049	0.049	0.000	0.000	0.000	0.000
375	A	388	LEU	0	-0.007	-0.017	48.656	-0.040	-0.040	0.000	0.000	0.000	0.000
376	A	389	VAL	0	0.003	0.010	43.204	-0.041	-0.041	0.000	0.000	0.000	0.000
377	A	390	LEU	0	0.009	0.010	44.123	0.084	0.084	0.000	0.000	0.000	0.000
378	A	391	LEU	0	-0.005	0.005	45.700	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	392	PRO	0	-0.001	-0.001	45.673	-0.057	-0.057	0.000	0.000	0.000	0.000
380	A	393	VAL	0	0.009	0.000	42.318	-0.034	-0.034	0.000	0.000	0.000	0.000
381	A	394	LEU	0	-0.059	-0.035	45.134	0.021	0.021	0.000	0.000	0.000	0.000
382	A	395	LEU	0	0.048	0.016	48.328	-0.040	-0.040	0.000	0.000	0.000	0.000
383	A	396	ASN	0	-0.013	0.018	42.576	-0.114	-0.114	0.000	0.000	0.000	0.000
384	A	397	LYS	1	0.818	0.881	44.798	-6.507	-6.507	0.000	0.000	0.000	0.000
385	A	398	ASN	0	-0.029	-0.011	43.547	-0.096	-0.096	0.000	0.000	0.000	0.000
386	A	399	HIS	0	0.022	0.015	41.115	0.231	0.231	0.000	0.000	0.000	0.000
387	A	400	ASP	-1	-0.737	-0.819	39.472	7.337	7.337	0.000	0.000	0.000	0.000
388	A	401	ASN	0	0.033	0.003	41.884	-0.135	-0.135	0.000	0.000	0.000	0.000
389	A	402	CYS	0	0.027	0.031	36.969	0.078	0.078	0.000	0.000	0.000	0.000
390	A	403	ASP	-1	-0.786	-0.909	36.573	8.161	8.161	0.000	0.000	0.000	0.000
391	A	404	LYS	1	0.837	0.950	39.122	-6.534	-6.534	0.000	0.000	0.000	0.000
392	A	405	ILE	0	0.049	0.020	40.015	-0.041	-0.041	0.000	0.000	0.000	0.000
393	A	406	ARG	1	0.760	0.844	32.058	-8.888	-8.888	0.000	0.000	0.000	0.000
394	A	407	ALA	0	0.055	0.026	38.497	0.065	0.065	0.000	0.000	0.000	0.000
395	A	408	VAL	0	0.008	-0.002	40.730	-0.036	-0.036	0.000	0.000	0.000	0.000
396	A	409	LEU	0	-0.015	-0.001	37.605	-0.037	-0.037	0.000	0.000	0.000	0.000
397	A	410	LEU	0	0.008	0.005	35.199	0.048	0.048	0.000	0.000	0.000	0.000
398	A	411	TYR	0	0.031	0.007	39.241	-0.036	-0.036	0.000	0.000	0.000	0.000
399	A	412	ILE	0	-0.025	-0.007	42.390	-0.067	-0.067	0.000	0.000	0.000	0.000
400	A	413	PHE	0	0.020	-0.011	35.886	0.017	0.017	0.000	0.000	0.000	0.000
401	A	414	GLY	0	0.041	0.037	39.991	0.106	0.106	0.000	0.000	0.000	0.000
402	A	415	ILE	0	-0.085	-0.047	41.482	-0.020	-0.020	0.000	0.000	0.000	0.000
403	A	416	ASN	0	-0.071	-0.034	42.337	-0.025	-0.025	0.000	0.000	0.000	0.000
404	A	417	GLY	0	0.005	-0.002	43.656	-0.023	-0.023	0.000	0.000	0.000	0.000
405	A	418	THR	0	0.019	0.013	46.374	-0.184	-0.184	0.000	0.000	0.000	0.000
406	A	419	THR	0	0.013	-0.004	48.550	0.005	0.005	0.000	0.000	0.000	0.000
407	A	420	GLU	-1	-0.913	-0.968	51.614	5.939	5.939	0.000	0.000	0.000	0.000
408	A	421	GLU	-1	-0.800	-0.868	52.679	5.490	5.490	0.000	0.000	0.000	0.000
409	A	422	ASN	0	-0.020	-0.016	51.090	-0.112	-0.112	0.000	0.000	0.000	0.000
410	A	423	LEU	0	-0.009	-0.006	46.557	0.048	0.048	0.000	0.000	0.000	0.000
411	A	424	ASP	-1	-0.858	-0.927	50.395	5.806	5.806	0.000	0.000	0.000	0.000
412	A	425	ARG	1	0.829	0.885	52.888	-5.526	-5.526	0.000	0.000	0.000	0.000
413	A	426	LEU	0	-0.030	-0.014	48.086	-0.021	-0.021	0.000	0.000	0.000	0.000
414	A	427	ILE	0	-0.050	-0.021	47.693	0.081	0.081	0.000	0.000	0.000	0.000
415	A	428	HIS	0	-0.015	-0.001	50.539	-0.053	-0.053	0.000	0.000	0.000	0.000
416	A	429	ASN	0	-0.077	-0.050	53.328	0.062	0.062	0.000	0.000	0.000	0.000
417	A	430	VAL	0	-0.012	-0.009	48.067	0.005	0.005	0.000	0.000	0.000	0.000
418	A	431	LYS	1	0.787	0.876	48.943	-5.772	-5.772	0.000	0.000	0.000	0.000
419	A	432	ILE	0	-0.023	-0.012	45.332	0.029	0.029	0.000	0.000	0.000	0.000
420	A	433	GLU	-1	-0.750	-0.844	47.800	5.867	5.867	0.000	0.000	0.000	0.000
421	A	434	ASP	-1	-0.938	-0.956	47.294	6.473	6.473	0.000	0.000	0.000	0.000
422	A	435	ASP	-1	-0.786	-0.917	42.027	7.343	7.343	0.000	0.000	0.000	0.000
423	A	436	SER	0	0.029	0.016	43.583	0.191	0.191	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.796	-0.901	42.951	7.071	7.071	0.000	0.000	0.000	0.000
425	A	438	MET	0	-0.082	-0.018	38.442	0.131	0.131	0.000	0.000	0.000	0.000
426	A	439	ILE	0	-0.006	0.006	40.152	0.169	0.169	0.000	0.000	0.000	0.000
427	A	440	ARG	1	0.911	0.944	42.708	-6.778	-6.778	0.000	0.000	0.000	0.000
428	A	441	ASN	0	-0.037	-0.038	40.668	-0.051	-0.051	0.000	0.000	0.000	0.000
429	A	442	TRP	0	0.065	0.039	33.686	0.230	0.230	0.000	0.000	0.000	0.000
430	A	443	SER	0	-0.009	-0.003	39.366	0.070	0.070	0.000	0.000	0.000	0.000
431	A	444	HIS	0	-0.014	-0.005	39.602	0.044	0.044	0.000	0.000	0.000	0.000
432	A	445	LEU	0	-0.003	0.011	33.540	0.170	0.170	0.000	0.000	0.000	0.000
433	A	446	GLY	0	-0.011	-0.017	36.507	0.193	0.193	0.000	0.000	0.000	0.000
434	A	447	VAL	0	-0.029	-0.001	36.669	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	448	PRO	0	-0.055	-0.034	39.493	-0.169	-0.169	0.000	0.000	0.000	0.000
436	A	449	ILE	0	-0.005	-0.006	42.643	0.044	0.044	0.000	0.000	0.000	0.000
437	A	450	VAL	0	0.053	0.030	44.988	-0.101	-0.101	0.000	0.000	0.000	0.000
438	A	451	PRO	0	-0.007	0.000	46.630	-0.117	-0.117	0.000	0.000	0.000	0.000
439	A	452	PRO	0	0.036	0.020	47.315	0.164	0.164	0.000	0.000	0.000	0.000
440	A	453	SER	0	-0.009	0.007	45.922	0.089	0.089	0.000	0.000	0.000	0.000
441	A	454	GLN	0	0.037	0.002	40.793	0.323	0.323	0.000	0.000	0.000	0.000
442	A	455	GLN	0	-0.014	-0.014	37.266	0.082	0.082	0.000	0.000	0.000	0.000
443	A	456	ALA	0	0.012	0.015	41.059	0.134	0.134	0.000	0.000	0.000	0.000
444	A	457	LYS	1	0.847	0.920	37.823	-7.970	-7.970	0.000	0.000	0.000	0.000
445	A	458	PRO	0	-0.040	-0.018	34.051	-0.055	-0.055	0.000	0.000	0.000	0.000
446	A	459	LEU	0	-0.001	0.012	34.943	-0.106	-0.106	0.000	0.000	0.000	0.000
447	A	460	ARG	1	0.785	0.875	29.356	-9.887	-9.887	0.000	0.000	0.000	0.000
448	A	461	LYS	1	0.797	0.899	25.708	-11.901	-11.901	0.000	0.000	0.000	0.000
449	A	462	ASP	-1	-0.806	-0.892	31.050	8.980	8.980	0.000	0.000	0.000	0.000
450	A	463	ARG	1	0.785	0.890	30.723	-9.261	-9.261	0.000	0.000	0.000	0.000
451	A	464	SER	0	0.030	0.008	30.029	0.269	0.269	0.000	0.000	0.000	0.000
452	A	465	ALA	0	-0.049	-0.023	29.443	-0.260	-0.260	0.000	0.000	0.000	0.000
453	A	466	GLU	-1	-0.874	-0.930	30.303	9.349	9.349	0.000	0.000	0.000	0.000
454	A	467	GLU	-1	-0.895	-0.951	29.511	10.595	10.595	0.000	0.000	0.000	0.000
455	A	468	THR	0	-0.010	-0.021	29.841	-0.227	-0.227	0.000	0.000	0.000	0.000
456	A	469	PHE	0	-0.052	-0.042	28.256	0.051	0.051	0.000	0.000	0.000	0.000
457	A	470	GLN	0	-0.044	-0.019	33.269	-0.332	-0.332	0.000	0.000	0.000	0.000
458	A	471	LEU	0	-0.037	-0.032	33.326	-0.255	-0.255	0.000	0.000	0.000	0.000
459	A	472	SER	0	-0.020	-0.009	28.844	-0.083	-0.083	0.000	0.000	0.000	0.000
460	A	473	ARG	1	0.877	0.944	29.674	-8.037	-8.037	0.000	0.000	0.000	0.000
461	A	474	TRP	0	-0.006	-0.006	29.541	-0.111	-0.111	0.000	0.000	0.000	0.000
462	A	475	THR	0	0.042	0.028	25.918	0.458	0.458	0.000	0.000	0.000	0.000
463	A	476	PRO	0	-0.009	-0.011	24.832	-0.234	-0.234	0.000	0.000	0.000	0.000
464	A	477	PHE	0	0.016	0.008	26.305	0.300	0.300	0.000	0.000	0.000	0.000
465	A	478	ILE	0	-0.009	-0.018	21.662	0.092	0.092	0.000	0.000	0.000	0.000
466	A	479	LYS	1	0.908	0.956	21.814	-12.369	-12.369	0.000	0.000	0.000	0.000
467	A	480	ASP	-1	-0.766	-0.871	23.255	11.128	11.128	0.000	0.000	0.000	0.000
468	A	481	ILE	0	0.041	0.023	24.029	0.127	0.127	0.000	0.000	0.000	0.000
469	A	482	MET	0	-0.057	-0.018	18.593	0.363	0.363	0.000	0.000	0.000	0.000
470	A	483	GLU	-1	-0.867	-0.948	20.844	13.286	13.286	0.000	0.000	0.000	0.000
471	A	484	ASP	-1	-0.840	-0.922	22.344	11.470	11.470	0.000	0.000	0.000	0.000
472	A	485	ALA	0	-0.059	-0.027	21.472	-0.190	-0.190	0.000	0.000	0.000	0.000
473	A	486	ILE	0	-0.049	-0.020	17.125	0.539	0.539	0.000	0.000	0.000	0.000
474	A	487	ASP	-1	-0.919	-0.963	20.271	13.617	13.617	0.000	0.000	0.000	0.000
475	A	488	ASN	0	-0.082	-0.041	23.275	-0.617	-0.617	0.000	0.000	0.000	0.000
476	A	489	ARG	1	0.875	0.924	24.909	-11.643	-11.643	0.000	0.000	0.000	0.000
477	A	490	LEU	0	0.015	0.028	24.907	-0.368	-0.368	0.000	0.000	0.000	0.000
478	A	491	ASP	-1	-0.816	-0.894	28.263	9.161	9.161	0.000	0.000	0.000	0.000
479	A	492	SER	0	0.046	-0.001	30.374	-0.006	-0.006	0.000	0.000	0.000	0.000
480	A	493	LYS	1	0.811	0.892	31.806	-8.881	-8.881	0.000	0.000	0.000	0.000
481	A	494	GLU	-1	-0.831	-0.894	32.103	9.275	9.275	0.000	0.000	0.000	0.000
482	A	495	TRP	0	0.016	-0.007	26.524	0.289	0.289	0.000	0.000	0.000	0.000
483	A	496	PRO	0	-0.001	0.010	29.377	0.204	0.204	0.000	0.000	0.000	0.000
484	A	497	TYR	0	-0.032	-0.028	24.253	0.470	0.470	0.000	0.000	0.000	0.000
485	A	518	ARG	1	0.920	0.963	21.714	-13.684	-13.684	0.000	0.000	0.000	0.000
486	A	519	THR	0	-0.013	-0.027	28.186	0.060	0.060	0.000	0.000	0.000	0.000
487	A	520	ASN	0	-0.026	-0.012	26.492	0.430	0.430	0.000	0.000	0.000	0.000
488	A	521	TYR	0	-0.031	-0.032	24.092	-0.473	-0.473	0.000	0.000	0.000	0.000
489	A	522	LEU	0	-0.036	-0.021	21.133	0.434	0.434	0.000	0.000	0.000	0.000
490	A	523	GLU	-1	-0.802	-0.876	19.900	14.458	14.458	0.000	0.000	0.000	0.000
491	A	524	LEU	0	-0.051	-0.012	16.106	0.402	0.402	0.000	0.000	0.000	0.000
492	A	525	ASP	-1	-0.784	-0.898	12.994	23.167	23.167	0.000	0.000	0.000	0.000
493	A	526	ARG	1	0.824	0.908	8.584	-25.107	-25.107	0.000	0.000	0.000	0.000
494	A	527	LYS	1	0.889	0.926	1.682	-114.280	-118.706	15.853	-6.916	-4.511	0.084
495	A	528	ASN	0	0.005	0.011	6.468	5.272	5.272	0.000	0.000	0.000	0.000
496	A	529	GLY	0	-0.002	-0.002	7.410	3.785	3.785	0.000	0.000	0.000	0.000
497	A	530	SER	0	0.013	0.015	9.652	-1.176	-1.176	0.000	0.000	0.000	0.000
498	A	531	ARG	1	0.825	0.891	6.401	-37.274	-37.274	0.000	0.000	0.000	0.000
499	A	532	LEU	0	0.000	0.009	12.937	-1.595	-1.595	0.000	0.000	0.000	0.000
500	A	533	ILE	0	0.000	0.003	13.254	0.546	0.546	0.000	0.000	0.000	0.000
501	A	534	ILE	0	0.019	0.007	16.759	-1.153	-1.153	0.000	0.000	0.000	0.000
502	A	535	PHE	0	0.013	0.004	19.310	0.470	0.470	0.000	0.000	0.000	0.000
503	A	536	VAL	0	0.028	0.022	21.942	-0.582	-0.582	0.000	0.000	0.000	0.000
504	A	537	ILE	0	0.008	0.017	24.918	0.101	0.101	0.000	0.000	0.000	0.000
505	A	538	GLY	0	0.036	0.003	27.660	-0.235	-0.235	0.000	0.000	0.000	0.000
506	A	539	GLY	0	0.065	0.038	25.131	-0.316	-0.316	0.000	0.000	0.000	0.000
507	A	540	ILE	0	-0.010	0.003	19.154	-0.142	-0.142	0.000	0.000	0.000	0.000
508	A	541	THR	0	0.040	0.011	23.432	0.070	0.070	0.000	0.000	0.000	0.000
509	A	542	TYR	0	0.079	0.014	19.413	0.362	0.362	0.000	0.000	0.000	0.000
510	A	543	SER	0	0.006	0.007	20.770	0.483	0.483	0.000	0.000	0.000	0.000
511	A	544	GLU	-1	-0.744	-0.848	22.176	12.350	12.350	0.000	0.000	0.000	0.000
512	A	545	MET	0	0.000	-0.002	17.104	0.704	0.704	0.000	0.000	0.000	0.000
513	A	546	ARG	1	0.785	0.884	17.126	-11.669	-11.669	0.000	0.000	0.000	0.000
514	A	547	CYS	0	-0.042	-0.001	18.140	0.254	0.254	0.000	0.000	0.000	0.000
515	A	548	ALA	0	0.036	0.025	15.220	0.228	0.228	0.000	0.000	0.000	0.000
516	A	549	TYR	0	0.002	-0.033	10.643	1.229	1.229	0.000	0.000	0.000	0.000
517	A	550	GLU	-1	-0.827	-0.903	14.891	13.649	13.649	0.000	0.000	0.000	0.000
518	A	551	VAL	0	0.021	0.016	16.937	0.040	0.040	0.000	0.000	0.000	0.000
519	A	552	SER	0	-0.010	-0.015	11.473	0.422	0.422	0.000	0.000	0.000	0.000
520	A	553	GLN	0	-0.033	-0.014	12.247	2.238	2.238	0.000	0.000	0.000	0.000
521	A	554	ALA	0	-0.025	0.001	14.117	-0.065	-0.065	0.000	0.000	0.000	0.000
522	A	555	HIS	0	0.024	0.024	15.221	0.339	0.339	0.000	0.000	0.000	0.000
523	A	556	LYS	1	0.799	0.870	9.832	-20.703	-20.703	0.000	0.000	0.000	0.000
524	A	557	SER	0	-0.019	0.000	11.157	2.026	2.026	0.000	0.000	0.000	0.000
525	A	558	CYS	0	-0.004	-0.007	11.733	0.171	0.171	0.000	0.000	0.000	0.000
526	A	559	GLU	-1	-0.782	-0.852	6.595	45.517	45.517	0.000	0.000	0.000	0.000
527	A	560	VAL	0	0.016	0.011	10.924	-0.508	-0.508	0.000	0.000	0.000	0.000
528	A	561	ILE	0	-0.030	-0.023	9.715	0.981	0.981	0.000	0.000	0.000	0.000
529	A	562	ILE	0	0.010	0.010	14.316	-0.884	-0.884	0.000	0.000	0.000	0.000
530	A	563	GLY	0	0.065	0.011	16.602	0.821	0.821	0.000	0.000	0.000	0.000
531	A	564	SER	0	-0.056	-0.040	19.065	-0.811	-0.811	0.000	0.000	0.000	0.000
532	A	565	THR	0	0.018	-0.009	21.766	0.475	0.475	0.000	0.000	0.000	0.000
533	A	566	HIS	0	-0.030	-0.011	23.123	0.381	0.381	0.000	0.000	0.000	0.000
534	A	567	ILE	0	0.024	0.006	18.760	0.285	0.285	0.000	0.000	0.000	0.000
535	A	568	LEU	0	-0.048	-0.008	23.169	-0.429	-0.429	0.000	0.000	0.000	0.000
536	A	569	THR	0	0.011	0.001	25.582	0.173	0.173	0.000	0.000	0.000	0.000
537	A	570	PRO	0	0.022	0.010	27.959	-0.175	-0.175	0.000	0.000	0.000	0.000
538	A	571	ARG	1	0.825	0.880	31.239	-8.437	-8.437	0.000	0.000	0.000	0.000
539	A	572	LYS	1	0.891	0.930	28.849	-10.103	-10.103	0.000	0.000	0.000	0.000
540	A	573	LEU	0	0.020	0.025	30.472	-0.041	-0.041	0.000	0.000	0.000	0.000
541	A	574	LEU	0	-0.006	-0.026	32.135	-0.191	-0.191	0.000	0.000	0.000	0.000
542	A	575	ASP	-1	-0.880	-0.952	34.734	7.967	7.967	0.000	0.000	0.000	0.000
543	A	576	ASP	-1	-0.894	-0.943	31.078	9.622	9.622	0.000	0.000	0.000	0.000
544	A	577	ILE	0	-0.071	-0.024	34.685	-0.065	-0.065	0.000	0.000	0.000	0.000
545	A	578	LYS	1	0.781	0.895	36.917	-7.890	-7.890	0.000	0.000	0.000	0.000
546	A	579	MET	0	0.001	-0.009	39.033	0.060	0.060	0.000	0.000	0.000	0.000
547	A	580	LEU	0	-0.007	0.013	36.327	-0.046	-0.046	0.000	0.000	0.000	0.000
548	A	581	ASN	0	-0.037	-0.028	40.310	0.025	0.025	0.000	0.000	0.000	0.000
549	A	582	LYS	1	0.820	0.896	43.131	-7.191	-7.191	0.000	0.000	0.000	0.000
550	A	583	SER	0	-0.012	-0.018	42.984	0.098	0.098	0.000	0.000	0.000	0.000
551	A	584	LYS	1	0.841	0.918	36.088	-8.685	-8.685	0.000	0.000	0.000	0.000
552	A	585	ASP	-1	-0.988	-0.979	42.202	7.195	7.195	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)