FMO DATABASE

FMODB ID: N95GQ

Calculation Name: 2ET6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ET6

Chain ID: A

ChEMBL ID:

UniProt ID: P22414

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	582
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12564034.357669
FMO2-HF: Nuclear repulsion	12344474.070083
FMO2-HF: Total energy	-219560.287586
FMO2-MP2: Total energy	-220211.200785

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:2:SER)

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.
-6.073	-3.748	0.002	-1.442	-0.885	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.006

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	VAL	0	-0.050	-0.033	3.304	-4.263	-1.938	0.002	-1.442	-0.885	0.002
4	A	5	ASP	-1	-0.828	-0.907	5.086	-0.384	-0.384	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.018	-0.025	6.524	0.464	0.464	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.887	0.938	8.697	0.540	0.540	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.879	-0.930	10.554	-0.125	-0.125	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.842	0.941	9.797	0.852	0.852	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.016	0.012	15.174	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.013	-0.018	16.683	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.008	0.013	19.834	0.024	0.024	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.014	0.001	20.329	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.061	0.034	24.448	0.019	0.019	0.000	0.000	0.000	0.000
14	A	15	GLY	0	-0.002	0.008	27.890	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.046	-0.028	25.677	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.047	0.017	27.338	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.015	-0.024	29.471	0.011	0.011	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.012	-0.003	28.654	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.017	0.000	25.145	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.080	0.038	24.204	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.841	0.930	24.120	0.236	0.236	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.016	-0.005	19.474	0.012	0.012	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.052	0.011	19.696	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.013	0.004	18.973	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.002	-0.005	19.304	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.837	-0.901	16.000	-0.683	-0.683	0.000	0.000	0.000	0.000
27	A	28	PHE	0	-0.006	-0.011	14.596	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.003	-0.003	14.157	-0.060	-0.060	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.832	0.904	14.021	0.625	0.625	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.040	-0.012	9.229	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	32	GLY	0	-0.015	-0.006	10.350	-0.090	-0.090	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.028	0.003	12.569	0.080	0.080	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.839	0.909	14.770	0.266	0.266	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.008	0.007	18.305	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.016	-0.002	20.678	0.040	0.040	0.000	0.000	0.000	0.000
36	A	37	VAL	0	0.005	-0.001	24.100	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.019	-0.036	26.009	0.015	0.015	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.871	-0.921	29.165	-0.224	-0.224	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.068	-0.027	32.123	0.021	0.021	0.000	0.000	0.000	0.000
40	A	52	LYS	1	0.962	0.981	34.880	0.131	0.131	0.000	0.000	0.000	0.000
41	A	53	ALA	0	0.005	-0.013	32.985	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	54	ALA	0	0.053	0.018	29.648	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.756	-0.858	28.885	-0.156	-0.156	0.000	0.000	0.000	0.000
44	A	56	VAL	0	-0.033	-0.010	29.698	0.000	0.000	0.000	0.000	0.000	0.000
45	A	57	VAL	0	-0.019	-0.009	24.767	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	58	VAL	0	-0.003	-0.014	25.200	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	59	ASP	-1	-0.899	-0.943	25.412	-0.147	-0.147	0.000	0.000	0.000	0.000
48	A	60	GLU	-1	-0.899	-0.937	24.567	-0.245	-0.245	0.000	0.000	0.000	0.000
49	A	61	ILE	0	-0.005	-0.001	19.950	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	62	VAL	0	-0.001	0.015	21.222	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	63	LYS	1	0.924	0.971	23.014	0.164	0.164	0.000	0.000	0.000	0.000
52	A	64	ASN	0	-0.101	-0.053	20.360	0.040	0.040	0.000	0.000	0.000	0.000
53	A	65	GLY	0	0.022	0.016	18.594	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.017	0.016	17.582	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	67	VAL	0	-0.059	-0.037	18.193	0.046	0.046	0.000	0.000	0.000	0.000
56	A	68	ALA	0	0.015	-0.009	19.777	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	69	VAL	0	-0.023	0.005	22.594	0.027	0.027	0.000	0.000	0.000	0.000
58	A	70	ALA	0	0.023	0.023	26.107	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	71	ASP	-1	-0.757	-0.864	28.857	-0.165	-0.165	0.000	0.000	0.000	0.000
60	A	72	TYR	0	-0.015	-0.050	30.890	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	73	ASN	0	-0.056	-0.026	33.232	0.015	0.015	0.000	0.000	0.000	0.000
62	A	74	ASN	0	0.051	0.021	34.384	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	75	VAL	0	0.049	0.019	31.852	0.000	0.000	0.000	0.000	0.000	0.000
64	A	76	LEU	0	-0.040	-0.024	34.025	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.876	-0.923	36.316	-0.124	-0.124	0.000	0.000	0.000	0.000
66	A	78	GLY	0	0.037	-0.009	32.240	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	79	ASP	-1	-0.853	-0.940	31.375	-0.140	-0.140	0.000	0.000	0.000	0.000
68	A	80	LYS	1	0.844	0.900	32.661	0.124	0.124	0.000	0.000	0.000	0.000
69	A	81	ILE	0	-0.019	0.018	28.288	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	82	VAL	0	-0.030	-0.022	26.913	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.867	-0.914	28.225	-0.108	-0.108	0.000	0.000	0.000	0.000
72	A	84	THR	0	-0.032	-0.036	28.094	0.014	0.014	0.000	0.000	0.000	0.000
73	A	85	ALA	0	0.029	0.015	24.195	0.002	0.002	0.000	0.000	0.000	0.000
74	A	86	VAL	0	-0.051	-0.015	25.187	0.006	0.006	0.000	0.000	0.000	0.000
75	A	87	LYS	1	0.818	0.899	27.070	0.119	0.119	0.000	0.000	0.000	0.000
76	A	88	ASN	0	-0.047	-0.018	25.495	0.019	0.019	0.000	0.000	0.000	0.000
77	A	89	PHE	0	-0.005	-0.022	21.319	0.000	0.000	0.000	0.000	0.000	0.000
78	A	90	GLY	0	0.003	0.015	22.294	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	91	THR	0	-0.064	-0.052	20.624	0.010	0.010	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.013	0.010	21.494	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	93	HIS	0	0.013	0.020	16.871	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	94	VAL	0	0.006	0.001	16.038	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	95	ILE	0	-0.035	-0.005	19.266	0.038	0.038	0.000	0.000	0.000	0.000
84	A	96	ILE	0	0.027	0.016	18.895	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	97	ASN	0	-0.019	-0.031	22.987	0.043	0.043	0.000	0.000	0.000	0.000
86	A	98	ASN	0	-0.046	-0.035	25.780	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	99	ALA	0	-0.011	0.017	27.724	0.013	0.013	0.000	0.000	0.000	0.000
88	A	100	GLY	0	0.034	0.005	31.026	0.001	0.001	0.000	0.000	0.000	0.000
89	A	101	ILE	0	-0.029	-0.021	33.894	0.009	0.009	0.000	0.000	0.000	0.000
90	A	102	LEU	0	0.041	0.039	36.836	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	103	ARG	1	0.906	0.942	39.864	0.142	0.142	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.808	-0.878	41.616	-0.159	-0.159	0.000	0.000	0.000	0.000
93	A	105	ALA	0	-0.047	-0.030	44.365	0.007	0.007	0.000	0.000	0.000	0.000
94	A	106	SER	0	-0.006	0.001	47.272	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	107	MET	0	0.028	0.001	48.840	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	108	LYS	1	0.896	0.958	50.784	0.090	0.090	0.000	0.000	0.000	0.000
97	A	109	LYS	1	0.926	0.969	50.158	0.110	0.110	0.000	0.000	0.000	0.000
98	A	110	MET	0	-0.054	0.007	45.890	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	111	THR	0	0.024	-0.020	50.091	0.003	0.003	0.000	0.000	0.000	0.000
100	A	112	GLU	-1	-0.786	-0.902	49.055	-0.096	-0.096	0.000	0.000	0.000	0.000
101	A	113	LYS	1	0.935	0.962	47.991	0.087	0.087	0.000	0.000	0.000	0.000
102	A	114	ASP	-1	-0.805	-0.877	46.158	-0.118	-0.118	0.000	0.000	0.000	0.000
103	A	115	TYR	0	-0.009	-0.013	43.166	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	116	LYS	1	0.839	0.902	42.789	0.118	0.118	0.000	0.000	0.000	0.000
105	A	117	LEU	0	0.035	0.021	41.680	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	118	VAL	0	-0.025	-0.001	38.657	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	119	ILE	0	0.001	-0.001	38.244	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.805	-0.884	37.911	-0.142	-0.142	0.000	0.000	0.000	0.000
109	A	121	VAL	0	-0.046	-0.014	34.889	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	122	HIS	0	-0.014	-0.020	33.501	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	123	LEU	0	0.004	0.011	32.787	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	124	ASN	0	-0.011	-0.022	34.186	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	125	GLY	0	0.035	0.027	33.931	0.005	0.005	0.000	0.000	0.000	0.000
114	A	126	ALA	0	0.052	0.034	29.919	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	127	PHE	0	-0.044	-0.007	30.390	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	128	ALA	0	-0.014	0.000	32.409	0.001	0.001	0.000	0.000	0.000	0.000
117	A	129	VAL	0	0.043	0.022	27.392	0.005	0.005	0.000	0.000	0.000	0.000
118	A	130	THR	0	-0.026	-0.026	26.360	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	131	LYS	1	0.830	0.919	28.438	0.143	0.143	0.000	0.000	0.000	0.000
120	A	132	ALA	0	-0.012	-0.006	30.495	0.008	0.008	0.000	0.000	0.000	0.000
121	A	133	ALA	0	0.033	0.016	24.893	0.007	0.007	0.000	0.000	0.000	0.000
122	A	134	TRP	0	-0.012	0.007	25.758	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	135	PRO	0	-0.005	-0.006	26.901	0.003	0.003	0.000	0.000	0.000	0.000
124	A	136	TYR	0	-0.016	-0.002	24.511	0.015	0.015	0.000	0.000	0.000	0.000
125	A	137	PHE	0	0.014	0.004	21.513	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	138	GLN	0	-0.016	-0.019	22.853	0.010	0.010	0.000	0.000	0.000	0.000
127	A	139	LYS	1	0.889	0.952	25.185	0.094	0.094	0.000	0.000	0.000	0.000
128	A	140	GLN	0	-0.062	-0.039	19.858	0.040	0.040	0.000	0.000	0.000	0.000
129	A	141	LYS	1	0.898	0.964	20.193	0.119	0.119	0.000	0.000	0.000	0.000
130	A	142	TYR	0	0.076	0.037	13.765	-0.031	-0.031	0.000	0.000	0.000	0.000
131	A	143	GLY	0	0.035	0.024	18.658	0.034	0.034	0.000	0.000	0.000	0.000
132	A	144	ARG	1	0.814	0.934	13.895	0.709	0.709	0.000	0.000	0.000	0.000
133	A	145	ILE	0	0.002	0.003	18.695	0.018	0.018	0.000	0.000	0.000	0.000
134	A	146	VAL	0	0.043	0.021	19.358	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	147	ASN	0	-0.022	-0.012	22.344	0.023	0.023	0.000	0.000	0.000	0.000
136	A	148	THR	0	-0.006	-0.007	26.018	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	149	SER	0	0.010	-0.016	27.296	0.035	0.035	0.000	0.000	0.000	0.000
138	A	150	SER	0	0.007	-0.021	29.832	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	151	PRO	0	0.104	0.046	30.984	0.011	0.011	0.000	0.000	0.000	0.000
140	A	152	ALA	0	-0.011	0.002	33.504	0.011	0.011	0.000	0.000	0.000	0.000
141	A	153	GLY	0	-0.029	-0.009	34.265	0.012	0.012	0.000	0.000	0.000	0.000
142	A	154	LEU	0	0.001	0.014	30.407	0.008	0.008	0.000	0.000	0.000	0.000
143	A	155	TYR	0	-0.035	-0.049	32.584	0.015	0.015	0.000	0.000	0.000	0.000
144	A	156	GLY	0	0.022	0.034	37.961	0.012	0.012	0.000	0.000	0.000	0.000
145	A	157	ASN	0	-0.028	-0.057	39.403	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	158	PHE	0	0.014	0.010	41.500	0.005	0.005	0.000	0.000	0.000	0.000
147	A	159	GLY	0	-0.018	-0.009	43.924	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	160	GLN	0	-0.023	-0.020	38.829	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.076	0.044	41.391	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	162	ASN	0	0.003	0.012	42.014	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	163	TYR	0	0.035	0.002	34.031	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	164	ALA	0	0.033	0.016	37.061	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	165	SER	0	-0.005	-0.023	37.600	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	166	ALA	0	-0.013	-0.008	36.208	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.813	0.911	30.818	0.257	0.257	0.000	0.000	0.000	0.000
156	A	168	SER	0	0.038	0.026	32.802	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	169	ALA	0	-0.003	0.004	34.308	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	170	LEU	0	-0.087	-0.047	30.110	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	171	LEU	0	0.016	0.025	29.650	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	172	GLY	0	0.098	0.058	30.139	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	173	PHE	0	-0.078	-0.043	30.197	0.001	0.001	0.000	0.000	0.000	0.000
162	A	174	ALA	0	0.014	-0.003	26.105	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.763	-0.885	26.793	-0.256	-0.256	0.000	0.000	0.000	0.000
164	A	176	THR	0	-0.034	-0.022	28.671	0.009	0.009	0.000	0.000	0.000	0.000
165	A	177	LEU	0	-0.076	-0.024	26.302	0.006	0.006	0.000	0.000	0.000	0.000
166	A	178	ALA	0	0.009	0.014	24.381	0.001	0.001	0.000	0.000	0.000	0.000
167	A	179	LYS	1	0.783	0.880	25.262	0.210	0.210	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.831	-0.907	28.020	-0.152	-0.152	0.000	0.000	0.000	0.000
169	A	181	GLY	0	-0.008	-0.019	24.729	0.014	0.014	0.000	0.000	0.000	0.000
170	A	182	ALA	0	0.047	0.030	22.861	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	183	LYS	1	0.945	0.974	22.650	0.123	0.123	0.000	0.000	0.000	0.000
172	A	184	TYR	0	-0.108	-0.060	23.410	0.027	0.027	0.000	0.000	0.000	0.000
173	A	185	ASN	0	-0.012	-0.005	17.924	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	186	ILE	0	-0.053	-0.006	18.767	-0.042	-0.042	0.000	0.000	0.000	0.000
175	A	187	LYS	1	0.797	0.899	16.295	0.546	0.546	0.000	0.000	0.000	0.000
176	A	188	ALA	0	-0.018	-0.004	20.467	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	189	ASN	0	0.002	-0.009	19.529	0.037	0.037	0.000	0.000	0.000	0.000
178	A	190	ALA	0	0.010	0.010	22.956	0.009	0.009	0.000	0.000	0.000	0.000
179	A	191	ILE	0	0.015	0.021	21.897	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	192	ALA	0	-0.011	-0.019	25.034	0.033	0.033	0.000	0.000	0.000	0.000
181	A	193	PRO	0	-0.019	0.001	26.064	0.004	0.004	0.000	0.000	0.000	0.000
182	A	194	LEU	0	0.009	0.008	27.874	0.025	0.025	0.000	0.000	0.000	0.000
183	A	195	ALA	0	-0.003	0.003	30.243	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.929	0.959	29.722	0.271	0.271	0.000	0.000	0.000	0.000
185	A	197	SER	0	-0.017	-0.016	35.050	0.010	0.010	0.000	0.000	0.000	0.000
186	A	198	ARG	1	1.023	0.986	38.465	0.141	0.141	0.000	0.000	0.000	0.000
187	A	199	MET	0	0.007	0.037	39.671	0.002	0.002	0.000	0.000	0.000	0.000
188	A	200	THR	0	0.023	-0.001	34.273	0.006	0.006	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.977	-0.987	37.619	-0.153	-0.153	0.000	0.000	0.000	0.000
190	A	202	SER	0	-0.049	-0.013	39.131	0.007	0.007	0.000	0.000	0.000	0.000
191	A	203	ILE	0	-0.042	-0.024	37.007	0.004	0.004	0.000	0.000	0.000	0.000
192	A	204	MET	0	-0.023	-0.001	31.907	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	205	PRO	0	0.025	0.025	34.144	0.007	0.007	0.000	0.000	0.000	0.000
194	A	206	PRO	0	0.051	-0.006	34.713	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	207	PRO	0	0.045	0.020	31.638	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	208	MET	0	-0.006	0.010	29.583	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	209	LEU	0	-0.005	-0.009	30.347	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	210	GLU	-1	-0.956	-0.979	29.854	-0.228	-0.228	0.000	0.000	0.000	0.000
199	A	211	LYS	1	0.947	0.985	23.839	0.349	0.349	0.000	0.000	0.000	0.000
200	A	212	LEU	0	-0.008	0.012	26.509	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	213	GLY	0	-0.010	-0.016	26.798	0.029	0.029	0.000	0.000	0.000	0.000
202	A	214	PRO	0	0.011	-0.016	24.392	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	215	GLU	-1	-0.758	-0.844	19.712	-0.603	-0.603	0.000	0.000	0.000	0.000
204	A	216	LYS	1	0.851	0.914	20.224	0.463	0.463	0.000	0.000	0.000	0.000
205	A	217	VAL	0	-0.027	0.000	21.769	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	218	ALA	0	0.002	-0.011	18.756	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	219	PRO	0	0.029	0.028	15.578	-0.069	-0.069	0.000	0.000	0.000	0.000
208	A	220	LEU	0	0.059	0.031	15.109	-0.138	-0.138	0.000	0.000	0.000	0.000
209	A	221	VAL	0	-0.004	0.004	17.069	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	222	LEU	0	-0.003	0.011	13.188	0.010	0.010	0.000	0.000	0.000	0.000
211	A	223	TYR	0	0.046	0.013	10.124	0.100	0.100	0.000	0.000	0.000	0.000
212	A	224	LEU	0	-0.048	-0.012	13.243	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	225	SER	0	-0.035	-0.041	15.193	0.129	0.129	0.000	0.000	0.000	0.000
214	A	226	SER	0	-0.041	-0.018	9.841	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	227	ALA	0	-0.016	-0.026	9.530	0.129	0.129	0.000	0.000	0.000	0.000
216	A	228	GLU	-1	-0.801	-0.895	7.293	-3.099	-3.099	0.000	0.000	0.000	0.000
217	A	229	ASN	0	-0.012	0.019	9.674	0.191	0.191	0.000	0.000	0.000	0.000
218	A	230	GLU	-1	-0.798	-0.915	13.110	-0.401	-0.401	0.000	0.000	0.000	0.000
219	A	231	LEU	0	-0.002	0.020	15.804	0.119	0.119	0.000	0.000	0.000	0.000
220	A	232	THR	0	0.014	-0.010	18.593	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	233	GLY	0	0.016	0.006	21.466	0.027	0.027	0.000	0.000	0.000	0.000
222	A	234	GLN	0	-0.034	0.001	22.552	0.033	0.033	0.000	0.000	0.000	0.000
223	A	235	PHE	0	0.014	0.002	24.419	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	236	PHE	0	0.013	0.001	20.592	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	237	GLU	-1	-0.754	-0.828	24.810	-0.277	-0.277	0.000	0.000	0.000	0.000
226	A	238	VAL	0	-0.024	-0.020	22.512	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	239	ALA	0	-0.007	-0.023	25.171	0.031	0.031	0.000	0.000	0.000	0.000
228	A	240	ALA	0	0.009	0.008	26.077	0.001	0.001	0.000	0.000	0.000	0.000
229	A	241	GLY	0	0.040	0.027	22.195	0.017	0.017	0.000	0.000	0.000	0.000
230	A	242	PHE	0	0.018	0.023	22.139	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	243	TYR	0	-0.046	-0.047	19.645	-0.045	-0.045	0.000	0.000	0.000	0.000
232	A	244	ALA	0	0.065	0.039	22.714	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	245	GLN	0	-0.032	-0.009	23.157	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	246	ILE	0	-0.040	-0.015	24.851	0.026	0.026	0.000	0.000	0.000	0.000
235	A	247	ARG	1	0.903	0.963	27.749	0.259	0.259	0.000	0.000	0.000	0.000
236	A	248	TRP	0	-0.019	-0.026	30.017	0.015	0.015	0.000	0.000	0.000	0.000
237	A	249	GLU	-1	-0.768	-0.858	33.385	-0.185	-0.185	0.000	0.000	0.000	0.000
238	A	250	ARG	1	0.734	0.853	35.864	0.152	0.152	0.000	0.000	0.000	0.000
239	A	251	SER	0	0.016	0.006	39.001	0.000	0.000	0.000	0.000	0.000	0.000
240	A	252	GLY	0	0.057	0.024	41.967	0.002	0.002	0.000	0.000	0.000	0.000
241	A	253	GLY	0	-0.006	0.000	43.564	0.003	0.003	0.000	0.000	0.000	0.000
242	A	254	VAL	0	-0.043	-0.018	46.521	0.004	0.004	0.000	0.000	0.000	0.000
243	A	255	LEU	0	-0.019	-0.017	49.045	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	256	PHE	0	0.015	-0.001	52.111	0.002	0.002	0.000	0.000	0.000	0.000
245	A	257	LYS	1	0.889	0.957	55.335	0.054	0.054	0.000	0.000	0.000	0.000
246	A	258	PRO	0	-0.038	-0.016	55.422	0.000	0.000	0.000	0.000	0.000	0.000
247	A	259	ASP	-1	-0.846	-0.916	57.549	-0.053	-0.053	0.000	0.000	0.000	0.000
248	A	260	GLN	0	-0.001	-0.009	61.290	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	261	SER	0	-0.018	-0.019	62.741	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	262	PHE	0	-0.030	-0.011	53.917	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	263	THR	0	-0.025	-0.031	60.042	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	264	ALA	0	0.044	0.016	59.086	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	265	GLU	-1	-0.758	-0.859	59.598	-0.062	-0.062	0.000	0.000	0.000	0.000
254	A	266	VAL	0	-0.027	-0.012	58.364	0.000	0.000	0.000	0.000	0.000	0.000
255	A	267	VAL	0	0.001	0.001	54.249	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	268	ALA	0	-0.011	-0.010	56.285	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	269	LYS	1	0.746	0.869	58.288	0.059	0.059	0.000	0.000	0.000	0.000
258	A	270	ARG	1	0.761	0.856	53.767	0.076	0.076	0.000	0.000	0.000	0.000
259	A	271	PHE	0	0.015	0.008	51.229	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	272	SER	0	0.013	-0.019	51.586	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	273	GLU	-1	-0.786	-0.858	50.194	-0.083	-0.083	0.000	0.000	0.000	0.000
262	A	274	ILE	0	-0.033	0.001	47.323	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	275	LEU	0	-0.063	-0.028	45.974	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	276	ASP	-1	-0.822	-0.900	45.875	-0.108	-0.108	0.000	0.000	0.000	0.000
265	A	277	TYR	0	-0.061	-0.062	39.876	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	278	ASP	-1	-0.825	-0.848	42.294	-0.108	-0.108	0.000	0.000	0.000	0.000
267	A	279	ASP	-1	-0.802	-0.914	41.312	-0.120	-0.120	0.000	0.000	0.000	0.000
268	A	280	SER	0	-0.024	-0.031	43.983	0.005	0.005	0.000	0.000	0.000	0.000
269	A	281	ARG	1	0.908	0.936	44.940	0.077	0.077	0.000	0.000	0.000	0.000
270	A	282	LYS	1	0.837	0.940	46.119	0.107	0.107	0.000	0.000	0.000	0.000
271	A	283	PRO	0	0.023	0.014	46.406	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	284	GLU	-1	-0.912	-0.972	42.206	-0.092	-0.092	0.000	0.000	0.000	0.000
273	A	285	TYR	0	-0.051	-0.052	42.267	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	286	LEU	0	-0.075	-0.036	44.094	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	287	LYS	1	0.832	0.932	40.555	0.104	0.104	0.000	0.000	0.000	0.000
276	A	288	ASN	0	-0.031	-0.053	38.649	0.001	0.001	0.000	0.000	0.000	0.000
277	A	289	GLN	0	-0.008	0.007	36.492	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	290	TYR	0	-0.008	-0.029	31.654	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	291	PRO	0	-0.050	-0.009	32.145	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	292	PHE	0	0.051	0.021	30.398	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	293	MET	0	-0.008	-0.004	32.335	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	294	LEU	0	-0.004	0.009	35.671	0.001	0.001	0.000	0.000	0.000	0.000
283	A	295	ASN	0	0.067	0.037	38.969	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	296	ASP	-1	-0.771	-0.859	41.029	-0.092	-0.092	0.000	0.000	0.000	0.000
285	A	297	TYR	0	0.022	-0.017	42.420	0.005	0.005	0.000	0.000	0.000	0.000
286	A	298	ALA	0	-0.032	0.000	45.393	0.005	0.005	0.000	0.000	0.000	0.000
287	A	299	THR	0	0.004	-0.031	44.404	0.007	0.007	0.000	0.000	0.000	0.000
288	A	300	LEU	0	-0.002	0.012	44.311	0.004	0.004	0.000	0.000	0.000	0.000
289	A	301	THR	0	-0.014	-0.024	48.139	0.005	0.005	0.000	0.000	0.000	0.000
290	A	302	ASN	0	-0.033	-0.019	50.448	0.004	0.004	0.000	0.000	0.000	0.000
291	A	303	GLU	-1	-0.756	-0.850	49.431	-0.064	-0.064	0.000	0.000	0.000	0.000
292	A	304	ALA	0	-0.021	-0.001	52.316	0.002	0.002	0.000	0.000	0.000	0.000
293	A	305	ARG	1	0.818	0.892	54.042	0.068	0.068	0.000	0.000	0.000	0.000
294	A	306	LYS	1	0.817	0.908	52.507	0.065	0.065	0.000	0.000	0.000	0.000
295	A	307	LEU	0	-0.018	0.019	54.567	0.002	0.002	0.000	0.000	0.000	0.000
296	A	308	PRO	0	0.017	0.013	58.502	0.002	0.002	0.000	0.000	0.000	0.000
297	A	309	ALA	0	0.009	-0.009	60.972	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	310	ASN	0	-0.046	-0.038	58.704	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	311	ASP	-1	-0.751	-0.846	61.666	-0.053	-0.053	0.000	0.000	0.000	0.000
300	A	312	ALA	0	0.036	0.013	62.679	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	313	SER	0	-0.043	-0.044	64.685	0.000	0.000	0.000	0.000	0.000	0.000
302	A	314	GLY	0	0.006	-0.015	65.287	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	315	ALA	0	-0.030	0.007	63.353	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	316	PRO	0	0.011	0.007	60.996	0.002	0.002	0.000	0.000	0.000	0.000
305	A	317	THR	0	-0.002	-0.002	64.245	0.000	0.000	0.000	0.000	0.000	0.000
306	A	318	VAL	0	-0.011	0.005	61.492	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	319	SER	0	-0.021	-0.023	64.394	0.002	0.002	0.000	0.000	0.000	0.000
308	A	320	LEU	0	-0.021	-0.005	60.902	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	321	LYS	1	0.914	0.940	65.267	0.050	0.050	0.000	0.000	0.000	0.000
310	A	322	ASP	-1	-0.880	-0.920	68.709	-0.052	-0.052	0.000	0.000	0.000	0.000
311	A	323	LYS	1	0.863	0.954	63.615	0.066	0.066	0.000	0.000	0.000	0.000
312	A	324	VAL	0	-0.026	-0.013	64.099	0.001	0.001	0.000	0.000	0.000	0.000
313	A	325	VAL	0	0.020	0.010	59.406	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	326	LEU	0	-0.024	0.006	58.186	0.002	0.002	0.000	0.000	0.000	0.000
315	A	327	ILE	0	0.007	0.001	55.977	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	328	THR	0	0.026	0.015	53.588	0.002	0.002	0.000	0.000	0.000	0.000
317	A	329	GLY	0	0.002	0.012	54.519	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	330	ALA	0	-0.012	-0.011	55.591	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	331	GLY	0	0.079	0.053	58.248	0.003	0.003	0.000	0.000	0.000	0.000
320	A	332	ALA	0	-0.054	-0.034	57.911	0.003	0.003	0.000	0.000	0.000	0.000
321	A	333	GLY	0	-0.018	-0.009	55.937	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	334	LEU	0	0.029	0.009	50.919	0.002	0.002	0.000	0.000	0.000	0.000
323	A	335	GLY	0	0.073	0.033	55.193	0.000	0.000	0.000	0.000	0.000	0.000
324	A	336	LYS	1	0.799	0.909	56.258	0.060	0.060	0.000	0.000	0.000	0.000
325	A	337	GLU	-1	-0.776	-0.878	58.215	-0.057	-0.057	0.000	0.000	0.000	0.000
326	A	338	TYR	0	0.011	0.001	51.369	0.001	0.001	0.000	0.000	0.000	0.000
327	A	339	ALA	0	0.030	0.012	58.180	0.001	0.001	0.000	0.000	0.000	0.000
328	A	340	LYS	1	0.827	0.899	60.947	0.057	0.057	0.000	0.000	0.000	0.000
329	A	341	TRP	0	-0.023	-0.018	60.163	0.001	0.001	0.000	0.000	0.000	0.000
330	A	342	PHE	0	-0.025	-0.023	56.634	0.001	0.001	0.000	0.000	0.000	0.000
331	A	343	ALA	0	0.027	0.012	62.394	0.001	0.001	0.000	0.000	0.000	0.000
332	A	344	LYS	1	0.901	0.980	65.480	0.056	0.056	0.000	0.000	0.000	0.000
333	A	345	TYR	0	-0.102	-0.093	63.316	0.001	0.001	0.000	0.000	0.000	0.000
334	A	346	GLY	0	0.003	0.005	66.077	0.000	0.000	0.000	0.000	0.000	0.000
335	A	347	ALA	0	-0.009	0.013	64.440	0.001	0.001	0.000	0.000	0.000	0.000
336	A	348	LYS	1	0.868	0.930	66.372	0.054	0.054	0.000	0.000	0.000	0.000
337	A	349	VAL	0	-0.006	-0.007	62.167	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	350	VAL	0	0.001	0.000	62.719	0.002	0.002	0.000	0.000	0.000	0.000
339	A	351	VAL	0	-0.008	-0.010	61.374	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	352	ASN	0	-0.027	-0.039	57.269	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	353	ASP	-1	-0.841	-0.944	57.940	-0.071	-0.071	0.000	0.000	0.000	0.000
342	A	354	PHE	0	0.010	0.003	54.868	0.002	0.002	0.000	0.000	0.000	0.000
343	A	355	LYS	1	0.873	0.957	56.676	0.065	0.065	0.000	0.000	0.000	0.000
344	A	356	ASP	-1	-0.820	-0.919	60.356	-0.051	-0.051	0.000	0.000	0.000	0.000
345	A	357	ALA	0	0.032	0.030	62.384	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	358	THR	0	-0.004	-0.017	63.732	0.000	0.000	0.000	0.000	0.000	0.000
347	A	359	LYS	1	0.949	0.991	64.842	0.051	0.051	0.000	0.000	0.000	0.000
348	A	360	THR	0	-0.029	-0.034	61.917	0.001	0.001	0.000	0.000	0.000	0.000
349	A	361	VAL	0	-0.005	-0.004	65.010	0.001	0.001	0.000	0.000	0.000	0.000
350	A	362	ASP	-1	-0.851	-0.925	67.741	-0.045	-0.045	0.000	0.000	0.000	0.000
351	A	363	GLU	-1	-0.847	-0.938	65.683	-0.052	-0.052	0.000	0.000	0.000	0.000
352	A	364	ILE	0	-0.030	-0.010	64.265	0.000	0.000	0.000	0.000	0.000	0.000
353	A	365	LYS	1	0.864	0.933	68.611	0.047	0.047	0.000	0.000	0.000	0.000
354	A	366	ALA	0	-0.047	-0.017	72.057	0.001	0.001	0.000	0.000	0.000	0.000
355	A	367	ALA	0	-0.046	-0.015	70.338	0.001	0.001	0.000	0.000	0.000	0.000
356	A	368	GLY	0	-0.019	-0.005	72.445	0.000	0.000	0.000	0.000	0.000	0.000
357	A	369	GLY	0	-0.005	0.010	70.154	0.000	0.000	0.000	0.000	0.000	0.000
358	A	370	GLU	-1	-0.806	-0.896	70.101	-0.049	-0.049	0.000	0.000	0.000	0.000
359	A	371	ALA	0	-0.003	-0.011	66.707	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	372	TRP	0	-0.001	-0.011	66.922	0.003	0.003	0.000	0.000	0.000	0.000
361	A	373	PRO	0	0.044	0.030	65.560	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	374	ASP	-1	-0.734	-0.846	61.426	-0.066	-0.066	0.000	0.000	0.000	0.000
363	A	375	GLN	0	-0.006	-0.013	61.586	0.000	0.000	0.000	0.000	0.000	0.000
364	A	376	HIS	1	0.831	0.913	60.049	0.064	0.064	0.000	0.000	0.000	0.000
365	A	377	ASP	-1	-0.858	-0.942	54.101	-0.084	-0.084	0.000	0.000	0.000	0.000
366	A	378	VAL	0	0.012	0.015	52.780	0.000	0.000	0.000	0.000	0.000	0.000
367	A	379	ALA	0	-0.027	-0.016	50.452	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	380	LYS	1	0.817	0.906	52.112	0.072	0.072	0.000	0.000	0.000	0.000
369	A	381	ASP	-1	-0.803	-0.894	54.925	-0.070	-0.070	0.000	0.000	0.000	0.000
370	A	382	SER	0	0.031	0.000	54.660	0.001	0.001	0.000	0.000	0.000	0.000
371	A	383	GLU	-1	-0.914	-0.960	57.000	-0.073	-0.073	0.000	0.000	0.000	0.000
372	A	384	ALA	0	-0.012	-0.011	59.912	0.002	0.002	0.000	0.000	0.000	0.000
373	A	385	ILE	0	-0.052	-0.010	57.293	0.002	0.002	0.000	0.000	0.000	0.000
374	A	386	ILE	0	0.023	0.010	58.300	0.002	0.002	0.000	0.000	0.000	0.000
375	A	387	LYS	1	0.830	0.896	61.707	0.057	0.057	0.000	0.000	0.000	0.000
376	A	388	ASN	0	-0.052	-0.028	64.400	0.003	0.003	0.000	0.000	0.000	0.000
377	A	389	VAL	0	-0.004	-0.003	61.965	0.002	0.002	0.000	0.000	0.000	0.000
378	A	390	ILE	0	-0.041	0.001	64.406	0.002	0.002	0.000	0.000	0.000	0.000
379	A	391	ASP	-1	-0.822	-0.900	67.209	-0.054	-0.054	0.000	0.000	0.000	0.000
380	A	392	LYS	1	0.781	0.926	68.765	0.052	0.052	0.000	0.000	0.000	0.000
381	A	393	TYR	0	-0.053	-0.078	66.939	0.001	0.001	0.000	0.000	0.000	0.000
382	A	394	GLY	0	-0.001	0.016	69.614	0.000	0.000	0.000	0.000	0.000	0.000
383	A	395	THR	0	-0.010	-0.023	66.000	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	396	ILE	0	0.009	-0.004	59.341	0.000	0.000	0.000	0.000	0.000	0.000
385	A	397	ASP	-1	-0.846	-0.906	61.551	-0.067	-0.067	0.000	0.000	0.000	0.000
386	A	398	ILE	0	-0.013	-0.009	57.453	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	399	LEU	0	-0.008	0.014	53.881	0.002	0.002	0.000	0.000	0.000	0.000
388	A	400	VAL	0	0.017	0.009	53.595	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	401	ASN	0	-0.017	-0.028	50.316	0.005	0.005	0.000	0.000	0.000	0.000
390	A	402	ASN	0	-0.034	-0.043	50.115	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	403	ALA	0	-0.030	0.011	51.008	0.000	0.000	0.000	0.000	0.000	0.000
392	A	404	GLY	0	0.031	-0.003	48.715	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	405	ILE	0	-0.065	-0.023	46.817	0.005	0.005	0.000	0.000	0.000	0.000
394	A	406	LEU	0	0.064	0.031	43.930	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	407	ARG	1	0.905	0.946	43.357	0.092	0.092	0.000	0.000	0.000	0.000
396	A	408	ASP	-1	-0.776	-0.854	40.654	-0.118	-0.118	0.000	0.000	0.000	0.000
397	A	409	ARG	1	0.815	0.888	38.380	0.103	0.103	0.000	0.000	0.000	0.000
398	A	410	SER	0	0.019	0.017	33.971	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	411	PHE	0	0.054	0.003	29.314	0.007	0.007	0.000	0.000	0.000	0.000
400	A	412	ALA	0	0.010	0.001	31.497	0.001	0.001	0.000	0.000	0.000	0.000
401	A	413	LYS	1	0.898	0.935	32.953	0.097	0.097	0.000	0.000	0.000	0.000
402	A	414	MET	0	-0.043	0.023	36.073	0.004	0.004	0.000	0.000	0.000	0.000
403	A	415	SER	0	-0.009	-0.028	37.280	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	416	LYS	1	0.942	0.930	39.359	0.123	0.123	0.000	0.000	0.000	0.000
405	A	417	GLN	0	0.023	0.022	40.563	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	418	GLU	-1	-0.764	-0.842	41.288	-0.101	-0.101	0.000	0.000	0.000	0.000
407	A	419	TRP	0	-0.003	0.008	34.529	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	420	ASP	-1	-0.796	-0.889	40.401	-0.126	-0.126	0.000	0.000	0.000	0.000
409	A	421	SER	0	-0.041	-0.021	43.016	0.001	0.001	0.000	0.000	0.000	0.000
410	A	422	VAL	0	-0.013	-0.002	41.818	0.002	0.002	0.000	0.000	0.000	0.000
411	A	423	GLN	0	0.058	0.021	39.017	0.004	0.004	0.000	0.000	0.000	0.000
412	A	424	GLN	0	-0.038	-0.048	43.170	0.000	0.000	0.000	0.000	0.000	0.000
413	A	425	VAL	0	-0.006	0.010	46.663	0.002	0.002	0.000	0.000	0.000	0.000
414	A	426	HIS	0	0.005	-0.004	44.193	0.000	0.000	0.000	0.000	0.000	0.000
415	A	427	LEU	0	0.000	0.018	40.430	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	428	ILE	0	-0.026	-0.015	43.588	0.001	0.001	0.000	0.000	0.000	0.000
417	A	429	GLY	0	0.029	0.022	46.676	0.003	0.003	0.000	0.000	0.000	0.000
418	A	430	THR	0	0.007	-0.005	47.142	0.005	0.005	0.000	0.000	0.000	0.000
419	A	431	PHE	0	-0.003	0.004	46.642	0.002	0.002	0.000	0.000	0.000	0.000
420	A	432	ASN	0	-0.001	-0.013	48.692	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	433	LEU	0	0.053	0.031	51.672	0.003	0.003	0.000	0.000	0.000	0.000
422	A	434	SER	0	-0.005	-0.029	50.693	0.003	0.003	0.000	0.000	0.000	0.000
423	A	435	ARG	1	0.796	0.892	51.571	0.093	0.093	0.000	0.000	0.000	0.000
424	A	436	LEU	0	-0.030	-0.019	53.314	0.002	0.002	0.000	0.000	0.000	0.000
425	A	437	ALA	0	0.042	0.022	56.118	0.003	0.003	0.000	0.000	0.000	0.000
426	A	438	TRP	0	-0.015	0.000	51.517	0.002	0.002	0.000	0.000	0.000	0.000
427	A	439	PRO	0	-0.026	-0.030	56.374	0.001	0.001	0.000	0.000	0.000	0.000
428	A	440	TYR	0	0.035	0.017	59.219	0.002	0.002	0.000	0.000	0.000	0.000
429	A	441	PHE	0	0.025	0.019	55.706	0.001	0.001	0.000	0.000	0.000	0.000
430	A	442	VAL	0	-0.063	-0.038	56.533	0.000	0.000	0.000	0.000	0.000	0.000
431	A	443	GLU	-1	-1.029	-0.996	59.448	-0.064	-0.064	0.000	0.000	0.000	0.000
432	A	444	LYS	1	0.894	0.946	62.655	0.068	0.068	0.000	0.000	0.000	0.000
433	A	445	GLN	0	-0.057	-0.027	60.550	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	446	PHE	0	0.016	0.008	60.072	0.000	0.000	0.000	0.000	0.000	0.000
435	A	447	GLY	0	0.036	0.020	57.462	0.001	0.001	0.000	0.000	0.000	0.000
436	A	448	ARG	1	0.682	0.856	55.357	0.080	0.080	0.000	0.000	0.000	0.000
437	A	449	ILE	0	0.001	-0.006	51.233	0.002	0.002	0.000	0.000	0.000	0.000
438	A	450	ILE	0	0.029	0.018	51.029	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	451	ASN	0	0.010	-0.007	47.036	0.007	0.007	0.000	0.000	0.000	0.000
440	A	452	ILE	0	0.016	0.015	47.014	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	453	THR	0	-0.010	-0.012	41.287	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	454	SER	0	0.021	-0.020	41.114	0.005	0.005	0.000	0.000	0.000	0.000
443	A	455	THR	0	0.086	0.040	39.004	-0.007	-0.007	0.000	0.000	0.000	0.000
444	A	456	SER	0	-0.010	-0.013	37.228	-0.012	-0.012	0.000	0.000	0.000	0.000
445	A	457	GLY	0	-0.014	-0.007	36.239	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	458	ILE	0	-0.067	-0.026	35.591	-0.009	-0.009	0.000	0.000	0.000	0.000
447	A	459	TYR	0	0.020	-0.008	33.109	-0.010	-0.010	0.000	0.000	0.000	0.000
448	A	460	GLY	0	0.045	0.053	32.094	-0.013	-0.013	0.000	0.000	0.000	0.000
449	A	461	ASN	0	-0.049	-0.057	33.340	0.003	0.003	0.000	0.000	0.000	0.000
450	A	462	PHE	0	-0.014	0.002	32.025	0.000	0.000	0.000	0.000	0.000	0.000
451	A	463	GLY	0	-0.005	-0.005	33.639	0.010	0.010	0.000	0.000	0.000	0.000
452	A	464	GLN	0	0.011	0.007	35.694	0.002	0.002	0.000	0.000	0.000	0.000
453	A	465	ALA	0	0.074	0.039	33.504	-0.004	-0.004	0.000	0.000	0.000	0.000
454	A	466	ASN	0	-0.010	-0.013	35.025	-0.010	-0.010	0.000	0.000	0.000	0.000
455	A	467	TYR	0	-0.013	-0.005	38.164	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	468	SER	0	-0.010	-0.013	34.999	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	469	SER	0	0.049	-0.011	34.643	-0.009	-0.009	0.000	0.000	0.000	0.000
458	A	470	SER	0	-0.046	-0.034	36.249	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	471	LYS	1	0.856	0.932	39.922	0.119	0.119	0.000	0.000	0.000	0.000
460	A	472	ALA	0	0.047	0.046	35.702	0.003	0.003	0.000	0.000	0.000	0.000
461	A	473	GLY	0	0.018	0.013	37.820	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	474	ILE	0	-0.061	-0.032	39.301	0.001	0.001	0.000	0.000	0.000	0.000
463	A	475	LEU	0	0.026	0.031	37.075	0.005	0.005	0.000	0.000	0.000	0.000
464	A	476	GLY	0	0.059	0.036	39.121	0.002	0.002	0.000	0.000	0.000	0.000
465	A	477	LEU	0	-0.043	-0.017	39.789	0.004	0.004	0.000	0.000	0.000	0.000
466	A	478	SER	0	0.017	-0.024	43.218	0.007	0.007	0.000	0.000	0.000	0.000
467	A	479	LYS	1	0.951	0.987	37.630	0.190	0.190	0.000	0.000	0.000	0.000
468	A	480	THR	0	-0.010	-0.008	42.069	0.001	0.001	0.000	0.000	0.000	0.000
469	A	481	MET	0	-0.065	-0.033	44.284	0.006	0.006	0.000	0.000	0.000	0.000
470	A	482	ALA	0	0.021	0.016	46.345	0.006	0.006	0.000	0.000	0.000	0.000
471	A	483	ILE	0	-0.038	-0.012	42.744	0.005	0.005	0.000	0.000	0.000	0.000
472	A	484	GLU	-1	-0.821	-0.915	47.340	-0.116	-0.116	0.000	0.000	0.000	0.000
473	A	485	GLY	0	-0.013	-0.008	49.793	0.005	0.005	0.000	0.000	0.000	0.000
474	A	486	ALA	0	0.020	0.022	50.757	0.005	0.005	0.000	0.000	0.000	0.000
475	A	487	LYS	1	0.936	0.957	52.735	0.096	0.096	0.000	0.000	0.000	0.000
476	A	488	ASN	0	-0.050	-0.017	55.126	0.005	0.005	0.000	0.000	0.000	0.000
477	A	489	ASN	0	0.031	0.015	56.786	0.000	0.000	0.000	0.000	0.000	0.000
478	A	490	ILE	0	-0.014	0.012	53.548	0.002	0.002	0.000	0.000	0.000	0.000
479	A	491	LYS	1	0.867	0.937	52.163	0.086	0.086	0.000	0.000	0.000	0.000
480	A	492	VAL	0	0.012	0.013	48.099	0.002	0.002	0.000	0.000	0.000	0.000
481	A	493	ASN	0	-0.019	-0.003	47.742	-0.009	-0.009	0.000	0.000	0.000	0.000
482	A	494	ILE	0	-0.025	-0.010	42.511	0.002	0.002	0.000	0.000	0.000	0.000
483	A	495	VAL	0	0.030	0.016	46.156	0.000	0.000	0.000	0.000	0.000	0.000
484	A	496	ALA	0	-0.034	-0.020	42.756	0.000	0.000	0.000	0.000	0.000	0.000
485	A	497	PRO	0	-0.018	-0.007	44.746	0.000	0.000	0.000	0.000	0.000	0.000
486	A	498	HIS	0	-0.056	-0.014	45.210	-0.007	-0.007	0.000	0.000	0.000	0.000
487	A	499	ALA	0	0.016	-0.021	47.140	0.004	0.004	0.000	0.000	0.000	0.000
488	A	500	GLU	-1	-0.891	-0.931	48.582	-0.083	-0.083	0.000	0.000	0.000	0.000
489	A	501	THR	0	-0.058	-0.045	51.835	0.002	0.002	0.000	0.000	0.000	0.000
490	A	502	ALA	0	0.003	-0.006	55.262	0.002	0.002	0.000	0.000	0.000	0.000
491	A	503	MET	0	0.005	0.025	51.231	0.001	0.001	0.000	0.000	0.000	0.000
492	A	513	LYS	1	0.965	0.981	57.533	0.058	0.058	0.000	0.000	0.000	0.000
493	A	514	ASN	0	-0.008	-0.021	54.241	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	515	LEU	0	-0.008	0.000	51.760	0.001	0.001	0.000	0.000	0.000	0.000
495	A	516	TYR	0	0.025	0.001	48.098	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	517	HIS	0	0.056	0.040	52.445	-0.003	-0.003	0.000	0.000	0.000	0.000
497	A	518	ALA	0	0.057	0.021	54.198	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	519	ASP	-1	-0.834	-0.919	55.462	-0.063	-0.063	0.000	0.000	0.000	0.000
499	A	520	GLN	0	-0.094	-0.047	53.409	0.000	0.000	0.000	0.000	0.000	0.000
500	A	521	VAL	0	0.012	-0.002	50.731	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	522	ALA	0	0.017	-0.005	53.310	-0.002	-0.002	0.000	0.000	0.000	0.000
502	A	523	PRO	0	0.050	0.038	55.881	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	524	LEU	0	0.018	0.012	49.787	0.000	0.000	0.000	0.000	0.000	0.000
504	A	525	LEU	0	-0.021	-0.009	51.609	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	526	VAL	0	-0.007	-0.004	54.791	0.000	0.000	0.000	0.000	0.000	0.000
506	A	527	TYR	0	0.064	0.034	54.882	0.000	0.000	0.000	0.000	0.000	0.000
507	A	528	LEU	0	-0.038	-0.020	50.711	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	529	GLY	0	-0.002	-0.008	54.928	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	530	THR	0	-0.039	-0.029	57.912	0.002	0.002	0.000	0.000	0.000	0.000
510	A	531	ASP	-1	-0.814	-0.912	58.852	-0.071	-0.071	0.000	0.000	0.000	0.000
511	A	532	ASP	-1	-0.874	-0.935	59.690	-0.072	-0.072	0.000	0.000	0.000	0.000
512	A	533	VAL	0	-0.047	0.009	53.631	-0.002	-0.002	0.000	0.000	0.000	0.000
513	A	534	PRO	0	-0.013	-0.004	53.406	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	535	VAL	0	-0.016	-0.002	49.007	-0.003	-0.003	0.000	0.000	0.000	0.000
515	A	536	THR	0	0.027	-0.012	48.639	0.004	0.004	0.000	0.000	0.000	0.000
516	A	537	GLY	0	0.015	0.004	45.502	-0.004	-0.004	0.000	0.000	0.000	0.000
517	A	538	GLU	-1	-0.816	-0.874	43.841	-0.146	-0.146	0.000	0.000	0.000	0.000
518	A	539	THR	0	-0.040	-0.022	40.759	0.001	0.001	0.000	0.000	0.000	0.000
519	A	540	PHE	0	0.013	0.005	43.633	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	541	GLU	-1	-0.751	-0.821	39.770	-0.150	-0.150	0.000	0.000	0.000	0.000
521	A	542	ILE	0	-0.018	0.002	44.507	0.003	0.003	0.000	0.000	0.000	0.000
522	A	543	GLY	0	0.082	0.035	47.734	0.000	0.000	0.000	0.000	0.000	0.000
523	A	544	GLY	0	0.013	0.006	49.342	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	545	GLY	0	0.016	0.024	51.509	0.003	0.003	0.000	0.000	0.000	0.000
525	A	546	TRP	0	-0.030	0.008	42.757	0.000	0.000	0.000	0.000	0.000	0.000
526	A	547	ILE	0	-0.018	-0.017	48.194	0.000	0.000	0.000	0.000	0.000	0.000
527	A	548	GLY	0	0.081	0.046	44.543	0.001	0.001	0.000	0.000	0.000	0.000
528	A	549	ASN	0	-0.032	-0.012	43.457	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	550	THR	0	-0.031	-0.033	37.838	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	551	ARG	1	0.870	0.935	37.627	0.166	0.166	0.000	0.000	0.000	0.000
531	A	552	TRP	0	-0.041	-0.025	31.841	-0.010	-0.010	0.000	0.000	0.000	0.000
532	A	553	GLN	0	0.069	0.051	31.816	0.000	0.000	0.000	0.000	0.000	0.000
533	A	554	ARG	1	0.847	0.925	28.171	0.276	0.276	0.000	0.000	0.000	0.000
534	A	555	ALA	0	-0.027	-0.008	25.545	0.017	0.017	0.000	0.000	0.000	0.000
535	A	556	LYS	1	0.881	0.926	24.148	0.287	0.287	0.000	0.000	0.000	0.000
536	A	557	GLY	0	-0.015	-0.017	23.531	0.008	0.008	0.000	0.000	0.000	0.000
537	A	558	ALA	0	-0.030	-0.003	19.385	0.009	0.009	0.000	0.000	0.000	0.000
538	A	559	VAL	0	0.003	-0.019	21.486	0.002	0.002	0.000	0.000	0.000	0.000
539	A	560	SER	0	-0.087	-0.045	18.736	-0.009	-0.009	0.000	0.000	0.000	0.000
540	A	561	HIS	0	0.033	-0.007	20.239	0.041	0.041	0.000	0.000	0.000	0.000
541	A	562	ASP	-1	-0.909	-0.947	17.725	-0.484	-0.484	0.000	0.000	0.000	0.000
542	A	563	GLU	-1	-0.974	-0.997	20.430	-0.329	-0.329	0.000	0.000	0.000	0.000
543	A	564	HIS	0	-0.073	-0.030	15.478	-0.065	-0.065	0.000	0.000	0.000	0.000
544	A	565	THR	0	-0.026	0.007	16.721	0.004	0.004	0.000	0.000	0.000	0.000
545	A	566	THR	0	0.066	0.033	11.650	-0.030	-0.030	0.000	0.000	0.000	0.000
546	A	567	VAL	0	0.027	-0.001	9.649	0.100	0.100	0.000	0.000	0.000	0.000
547	A	568	GLU	-1	-0.782	-0.906	6.884	-5.032	-5.032	0.000	0.000	0.000	0.000
548	A	569	PHE	0	0.034	0.034	9.931	0.100	0.100	0.000	0.000	0.000	0.000
549	A	570	ILE	0	-0.016	-0.015	13.188	0.117	0.117	0.000	0.000	0.000	0.000
550	A	571	LYS	1	0.806	0.904	5.735	4.999	4.999	0.000	0.000	0.000	0.000
551	A	572	GLU	-1	-0.979	-0.991	9.304	-1.298	-1.298	0.000	0.000	0.000	0.000
552	A	573	HIS	1	0.828	0.908	11.873	0.946	0.946	0.000	0.000	0.000	0.000
553	A	574	LEU	0	0.036	0.021	14.350	0.133	0.133	0.000	0.000	0.000	0.000
554	A	575	ASN	0	0.012	0.005	16.537	0.035	0.035	0.000	0.000	0.000	0.000
555	A	576	GLU	-1	-0.818	-0.896	18.572	-0.470	-0.470	0.000	0.000	0.000	0.000
556	A	577	ILE	0	-0.061	-0.017	17.616	0.044	0.044	0.000	0.000	0.000	0.000
557	A	578	THR	0	-0.056	-0.043	19.995	0.047	0.047	0.000	0.000	0.000	0.000
558	A	579	ASP	-1	-0.778	-0.871	22.517	-0.273	-0.273	0.000	0.000	0.000	0.000
559	A	580	PHE	0	-0.061	-0.047	24.546	0.012	0.012	0.000	0.000	0.000	0.000
560	A	581	THR	0	-0.070	-0.041	26.556	0.028	0.028	0.000	0.000	0.000	0.000
561	A	582	THR	0	-0.038	-0.021	27.659	0.019	0.019	0.000	0.000	0.000	0.000
562	A	583	ASP	-1	-0.854	-0.919	29.182	-0.252	-0.252	0.000	0.000	0.000	0.000
563	A	584	THR	0	-0.007	0.017	29.964	-0.012	-0.012	0.000	0.000	0.000	0.000
564	A	585	GLU	-1	-0.922	-0.960	31.654	-0.197	-0.197	0.000	0.000	0.000	0.000
565	A	586	ASN	0	-0.093	-0.067	33.778	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	587	PRO	0	-0.014	0.015	33.558	0.011	0.011	0.000	0.000	0.000	0.000
567	A	588	LYS	1	0.893	0.904	36.833	0.139	0.139	0.000	0.000	0.000	0.000
568	A	589	SER	0	-0.031	-0.045	38.826	0.005	0.005	0.000	0.000	0.000	0.000
569	A	590	THR	0	0.046	0.011	36.342	-0.006	-0.006	0.000	0.000	0.000	0.000
570	A	591	THR	0	0.032	0.005	37.053	-0.006	-0.006	0.000	0.000	0.000	0.000
571	A	592	GLU	-1	-0.821	-0.876	38.315	-0.170	-0.170	0.000	0.000	0.000	0.000
572	A	593	SER	0	-0.045	-0.043	32.458	-0.004	-0.004	0.000	0.000	0.000	0.000
573	A	594	SER	0	-0.002	-0.025	33.475	-0.015	-0.015	0.000	0.000	0.000	0.000
574	A	595	MET	0	-0.032	-0.016	34.402	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	596	ALA	0	0.061	0.036	33.384	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	597	ILE	0	-0.044	-0.019	28.805	-0.010	-0.010	0.000	0.000	0.000	0.000
577	A	598	LEU	0	-0.039	-0.025	30.366	-0.011	-0.011	0.000	0.000	0.000	0.000
578	A	599	SER	0	-0.026	-0.009	32.358	0.001	0.001	0.000	0.000	0.000	0.000
579	A	600	ALA	0	0.018	0.016	27.858	0.002	0.002	0.000	0.000	0.000	0.000
580	A	601	VAL	0	-0.041	-0.033	26.582	-0.011	-0.011	0.000	0.000	0.000	0.000
581	A	602	GLY	0	-0.036	-0.004	28.454	0.001	0.001	0.000	0.000	0.000	0.000
582	A	603	GLY	0	-0.036	-0.004	29.600	0.017	0.017	0.000	0.000	0.000	0.000

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