FMO DATABASE

FMODB ID: G51Z1

Calculation Name: 2Y26-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y26

Chain ID: A

ChEMBL ID:

UniProt ID: P18474

Base Structure: X-ray

Registration Date: 2023-09-24

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	504
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9569064.675424
FMO2-HF: Nuclear repulsion	9371522.691166
FMO2-HF: Total energy	-197541.984258
FMO2-MP2: Total energy	-198114.549745

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:1:GLY)

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

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.
-15.912	-10.89	7.101	-5.642	-6.48	-0.052

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.000

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	3	ALA	0	-0.019	-0.019	3.772	-0.577	0.316	-0.002	-0.372	-0.519	0.002
4	A	4	GLY	0	0.078	0.019	5.773	0.621	0.621	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.884	0.957	9.054	0.370	0.370	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.038	0.022	11.552	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.060	-0.027	15.256	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.011	0.019	18.160	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.027	0.000	20.942	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.037	-0.015	23.126	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.003	-0.004	26.283	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.837	0.901	30.035	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.819	-0.882	31.863	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.089	-0.046	29.091	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.011	-0.015	31.520	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.027	-0.008	32.493	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.021	0.004	32.046	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.923	0.986	29.618	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.005	-0.026	25.384	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.037	-0.031	24.730	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.025	0.017	23.757	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.056	-0.028	21.583	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.025	0.002	15.763	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.010	-0.016	18.063	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.037	0.015	12.293	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.877	0.937	13.105	0.288	0.288	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.768	-0.879	14.259	-0.397	-0.397	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.055	-0.002	11.998	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.030	-0.020	8.897	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.039	0.012	11.103	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.953	-0.966	14.046	-0.353	-0.353	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.134	-0.052	6.453	0.080	0.080	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.865	0.928	11.389	0.530	0.530	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.061	0.037	8.475	0.091	0.091	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.014	-0.013	5.603	0.051	0.051	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.029	0.008	2.931	0.798	1.660	0.104	-0.346	-0.619	0.000
37	A	37	TYR	0	0.000	0.012	6.692	0.357	0.357	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.859	-0.949	10.152	-0.508	-0.508	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.811	0.909	5.736	2.523	2.523	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.048	-0.018	10.350	0.121	0.121	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.028	-0.023	11.747	0.133	0.133	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.056	-0.019	14.146	0.092	0.092	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.037	0.038	12.947	0.055	0.055	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.023	0.020	14.927	0.074	0.074	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.051	-0.044	16.261	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.052	0.033	10.727	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.032	-0.008	12.837	0.040	0.040	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.030	-0.001	8.496	0.032	0.032	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.052	0.021	9.011	0.054	0.054	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.036	-0.018	7.490	0.075	0.075	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.950	0.975	7.292	-1.006	-1.006	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.016	-0.001	8.413	-0.151	-0.151	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.035	-0.024	8.922	0.135	0.135	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.000	-0.002	11.592	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.834	0.888	8.757	-0.375	-0.375	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.015	0.003	15.403	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.000	0.009	19.038	0.028	0.028	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.059	0.015	21.607	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.015	-0.012	23.226	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.019	0.010	26.917	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.023	-0.018	29.764	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.026	0.009	28.551	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.046	0.023	30.850	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.027	0.004	27.555	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.003	0.007	26.314	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.025	0.003	23.315	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.006	0.000	23.955	0.015	0.015	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.004	0.024	15.674	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.028	-0.037	21.062	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.035	-0.018	15.598	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.744	-0.868	19.827	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.002	-0.008	19.376	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.014	-0.024	20.659	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.085	-0.025	23.694	0.004	0.004	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.828	0.895	25.351	0.079	0.079	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.012	-0.020	25.797	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.005	-0.023	25.616	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.022	-0.018	27.766	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.913	0.959	31.135	0.053	0.053	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.009	0.005	26.352	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.012	-0.002	28.637	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.040	0.003	30.817	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.006	-0.021	33.587	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.013	0.005	29.688	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.861	-0.926	31.715	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.049	0.011	31.034	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.043	-0.020	31.200	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.024	-0.002	30.469	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.000	0.003	26.781	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.007	0.003	26.356	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.034	-0.020	28.361	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.050	-0.020	23.809	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.008	0.013	20.839	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.019	0.027	21.635	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.026	-0.008	17.837	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.002	0.006	21.652	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.008	-0.003	19.541	0.021	0.021	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.001	-0.015	22.308	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.086	0.057	23.397	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.889	0.934	24.345	-0.088	-0.088	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.029	-0.017	21.794	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.004	0.005	20.621	0.026	0.026	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.067	-0.028	13.996	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.044	0.025	16.067	0.031	0.031	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.047	-0.028	11.755	0.097	0.097	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.055	-0.006	13.333	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.883	-0.944	10.645	0.873	0.873	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.049	-0.020	12.040	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.772	-0.893	12.363	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.017	-0.009	12.916	-0.019	-0.019	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.078	0.036	14.803	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.918	-0.942	17.083	0.045	0.045	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.055	-0.040	17.304	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.052	-0.005	17.602	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.037	0.046	18.967	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.016	-0.018	20.120	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.024	0.009	16.636	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.052	-0.023	13.381	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.070	0.031	15.881	-0.049	-0.049	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.045	0.020	15.571	0.017	0.017	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.896	0.964	16.492	0.293	0.293	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.004	-0.013	19.898	0.014	0.014	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.005	-0.009	20.519	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.008	0.011	21.436	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.004	-0.003	23.170	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.844	-0.913	23.855	-0.123	-0.123	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.069	-0.043	19.806	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.004	0.015	16.766	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.902	0.952	18.007	0.138	0.138	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.005	0.000	14.143	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.012	0.010	18.816	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.034	0.003	16.853	0.018	0.018	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.019	0.010	22.921	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.009	0.020	25.997	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.016	0.006	28.357	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.031	-0.005	29.952	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.036	0.007	30.733	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.044	-0.016	31.691	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.035	-0.041	33.174	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.823	0.887	35.771	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.825	-0.881	34.706	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.014	-0.018	29.002	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.022	-0.015	32.519	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.017	-0.016	30.891	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.851	-0.919	29.089	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.040	-0.022	21.990	0.008	0.008	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.006	-0.001	19.057	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.022	0.023	18.755	0.021	0.021	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.043	-0.026	13.135	-0.037	-0.037	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.023	0.025	13.324	0.055	0.055	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.809	-0.876	8.313	0.086	0.086	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.008	0.003	8.120	0.230	0.230	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.036	-0.041	2.737	-1.834	-1.350	0.260	-0.197	-0.547	0.001
154	A	154	ALA	0	0.039	0.007	2.684	1.160	1.810	0.072	-0.262	-0.460	0.001
155	A	155	GLU	-1	-0.787	-0.890	2.119	-19.716	-17.664	6.667	-4.442	-4.277	-0.056
156	A	156	LEU	0	-0.085	-0.031	4.237	0.797	0.878	0.000	-0.023	-0.058	0.000
157	A	157	GLU	-1	-0.901	-0.955	7.193	-0.446	-0.446	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.962	-0.987	10.343	-0.321	-0.321	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.051	-0.020	13.948	0.052	0.052	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.030	0.015	15.890	0.019	0.019	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.040	-0.029	19.199	0.029	0.029	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.011	-0.003	19.635	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.005	-0.008	20.799	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.020	0.012	19.995	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.867	0.926	20.795	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.006	-0.014	22.932	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.043	-0.017	23.209	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.002	-0.003	25.348	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.010	-0.002	29.173	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.010	-0.020	32.095	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.852	-0.939	35.420	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.022	-0.003	38.000	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.001	0.005	40.819	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.049	-0.018	35.764	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.031	0.013	35.440	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.002	-0.002	31.380	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.086	0.038	35.012	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.745	0.857	30.302	-0.063	-0.063	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.022	0.011	30.570	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.021	0.001	23.411	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.010	-0.008	20.551	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.012	0.023	26.570	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.027	-0.040	27.625	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.038	-0.008	30.660	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.024	-0.005	33.233	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.035	-0.011	32.793	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.009	0.028	35.373	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.026	0.005	36.040	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.013	-0.003	40.435	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.817	-0.901	42.624	0.021	0.021	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.030	0.012	43.375	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.080	-0.033	46.129	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.002	0.000	48.727	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.008	0.000	49.236	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	THR	0	0.004	0.012	49.612	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.010	-0.007	47.133	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.010	0.022	47.045	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.815	0.912	43.028	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.017	-0.006	44.341	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.010	-0.002	39.943	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.002	0.004	42.041	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.019	0.002	40.321	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.041	-0.002	42.246	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.003	-0.021	36.914	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.037	0.032	38.322	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.033	-0.018	40.396	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.036	-0.015	37.838	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.001	0.007	35.447	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	MET	0	0.009	0.010	38.419	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.038	0.036	35.733	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.024	0.013	39.190	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	THR	0	-0.010	-0.019	42.618	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.046	-0.007	37.219	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.913	0.945	39.410	0.018	0.018	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.014	-0.002	33.006	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.041	-0.029	35.240	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.066	0.007	31.130	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.071	0.040	28.371	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.023	0.020	29.285	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.054	0.033	32.910	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.053	-0.033	34.519	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.029	0.013	31.268	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.020	0.015	35.815	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.083	-0.054	38.560	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.035	0.001	38.210	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.026	0.025	40.818	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.019	0.010	43.063	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.022	0.002	45.032	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.046	-0.005	38.836	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.091	0.053	44.310	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.039	0.034	42.993	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.077	-0.042	40.772	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.022	0.026	37.363	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.874	0.923	29.907	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.055	0.016	33.076	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.785	0.880	27.529	-0.090	-0.090	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.018	0.014	32.390	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	HIS	1	0.826	0.901	27.351	-0.088	-0.088	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.069	0.038	31.818	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.131	-0.056	29.634	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.054	0.021	32.291	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.016	0.001	32.917	0.007	0.007	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.004	-0.008	32.354	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.024	-0.012	34.823	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.034	-0.037	37.331	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.024	-0.007	37.958	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.003	-0.022	39.254	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.031	0.038	41.068	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.024	-0.023	39.455	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	TRP	0	0.002	0.012	43.393	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.007	-0.006	40.538	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.032	0.008	43.869	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.029	0.002	45.326	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.771	-0.869	46.913	0.023	0.023	0.000	0.000	0.000	0.000
255	A	255	TRP	0	0.025	-0.011	49.334	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.043	-0.006	51.732	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.027	-0.006	52.287	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.020	-0.016	50.808	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.025	-0.029	53.755	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.011	-0.012	55.685	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.825	-0.904	58.202	0.022	0.022	0.000	0.000	0.000	0.000
262	A	262	TRP	0	0.038	0.008	51.265	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.041	-0.040	55.865	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.870	-0.877	57.251	0.021	0.021	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.036	0.033	50.487	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	PHE	0	-0.018	-0.014	49.622	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.835	0.919	53.403	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.125	-0.081	51.149	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.039	-0.025	48.436	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.020	0.008	46.074	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.055	-0.027	40.855	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.001	0.002	43.312	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.027	-0.013	37.291	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.856	-0.936	39.241	0.056	0.056	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.964	-0.987	34.540	0.092	0.092	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.867	-0.922	29.671	0.095	0.095	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.064	0.038	31.953	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.039	-0.021	32.211	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.019	0.003	33.748	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.785	-0.894	36.914	0.061	0.061	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.008	0.016	39.521	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.925	0.962	42.391	-0.040	-0.040	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.005	0.002	41.723	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.937	0.984	45.579	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.039	-0.010	49.227	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	PRO	0	-0.003	0.015	51.588	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.009	-0.007	52.313	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	HIS	0	-0.128	-0.072	48.089	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.907	0.946	47.344	-0.015	-0.015	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.016	0.011	44.736	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	PRO	0	0.013	0.006	46.212	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.015	0.003	42.900	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.915	0.939	42.808	0.005	0.005	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.047	-0.008	45.585	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.024	-0.011	48.464	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.003	-0.016	51.667	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.926	-0.966	53.429	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	298	GLN	0	0.008	0.027	51.434	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.010	-0.015	49.772	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	GLN	0	0.030	-0.007	42.105	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.937	0.980	47.395	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.804	-0.898	49.438	0.008	0.008	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.056	-0.019	48.191	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.004	0.001	46.364	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.026	-0.010	44.839	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.031	-0.015	39.356	0.002	0.002	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.019	-0.017	43.304	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.014	-0.003	38.714	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.010	-0.038	43.831	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.018	0.005	44.890	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.017	-0.025	46.094	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.015	0.009	46.732	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.004	0.034	45.107	0.003	0.003	0.000	0.000	0.000	0.000
314	A	314	PRO	0	0.002	-0.018	42.087	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.011	-0.011	43.328	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.022	-0.001	41.807	0.003	0.003	0.000	0.000	0.000	0.000
317	A	317	PRO	0	-0.009	0.014	41.557	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.001	0.026	44.477	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.016	-0.018	45.176	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.839	-0.893	39.910	0.033	0.033	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.001	-0.018	42.202	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.022	0.037	38.467	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.010	-0.010	40.126	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.003	0.008	37.595	0.002	0.002	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.011	-0.004	34.378	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	ILE	0	-0.001	0.004	35.279	0.006	0.006	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.010	-0.016	30.137	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.042	0.022	32.723	0.007	0.007	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.010	-0.001	26.185	0.006	0.006	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.037	0.018	31.608	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.838	-0.905	29.185	0.087	0.087	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.802	-0.894	31.378	0.067	0.067	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.011	0.019	34.114	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.004	-0.001	36.143	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.771	0.854	38.526	-0.056	-0.056	0.000	0.000	0.000	0.000
336	A	336	PRO	0	-0.002	0.010	39.497	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.798	-0.879	42.047	0.021	0.021	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.000	-0.008	40.260	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	SER	0	-0.066	-0.029	44.746	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	LEU	0	0.037	0.016	45.917	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	PRO	0	0.050	0.015	43.489	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.096	-0.060	43.581	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	PHE	0	-0.022	-0.015	43.836	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.896	-0.945	45.121	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.846	-0.920	43.947	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.860	-0.923	45.463	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	347	TYR	0	-0.093	-0.063	45.930	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.017	0.010	41.235	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	VAL	0	-0.009	-0.014	46.859	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	TRP	0	-0.021	-0.005	42.123	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	VAL	0	-0.007	-0.020	45.846	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.787	-0.835	48.332	-0.019	-0.019	0.000	0.000	0.000	0.000
353	A	353	PHE	0	0.013	-0.005	48.153	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	SER	0	0.007	-0.003	53.632	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.842	-0.914	56.905	-0.022	-0.022	0.000	0.000	0.000	0.000
356	A	356	PHE	0	0.023	0.012	55.211	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	THR	0	-0.027	-0.035	58.731	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	LEU	0	-0.009	-0.007	57.958	0.000	0.000	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.823	-0.909	60.315	-0.023	-0.023	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.947	0.983	55.752	0.034	0.034	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.773	-0.854	53.714	-0.033	-0.033	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.896	-0.960	50.853	-0.040	-0.040	0.000	0.000	0.000	0.000
363	A	363	ILE	0	0.011	0.019	47.798	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.844	-0.931	45.165	-0.051	-0.051	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.015	-0.010	42.524	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	GLY	0	-0.028	-0.015	41.087	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	367	SER	0	0.017	-0.003	36.047	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	ARG	1	0.853	0.941	35.272	0.066	0.066	0.000	0.000	0.000	0.000
369	A	369	PHE	0	0.084	0.034	37.263	0.003	0.003	0.000	0.000	0.000	0.000
370	A	370	PHE	0	-0.064	-0.047	37.565	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	ASP	-1	-0.814	-0.913	39.596	-0.039	-0.039	0.000	0.000	0.000	0.000
372	A	372	PHE	0	-0.014	-0.018	42.156	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	373	THR	0	0.004	-0.006	44.601	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	SER	0	-0.021	-0.021	47.184	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.011	-0.001	50.612	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	THR	0	-0.037	-0.038	53.257	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	CYS	0	-0.076	-0.022	53.792	0.002	0.002	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.899	0.947	53.770	0.020	0.020	0.000	0.000	0.000	0.000
379	A	379	VAL	0	0.003	-0.008	47.701	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.045	-0.019	50.097	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	MET	0	-0.029	0.014	43.623	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	GLY	0	-0.009	0.004	46.178	0.002	0.002	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.861	-0.927	41.667	-0.023	-0.023	0.000	0.000	0.000	0.000
384	A	384	ASN	0	-0.029	-0.016	42.111	0.002	0.002	0.000	0.000	0.000	0.000
385	A	385	PRO	0	0.071	0.033	39.056	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.031	0.024	37.047	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	387	ALA	0	0.044	0.019	37.020	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.036	0.024	36.663	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	389	MET	0	-0.010	-0.009	33.152	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.025	0.007	32.236	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	391	ALA	0	-0.004	0.009	32.270	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	392	CYS	0	-0.110	-0.036	30.687	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	393	HIS	0	0.000	-0.013	26.693	0.008	0.008	0.000	0.000	0.000	0.000
394	A	394	GLY	0	-0.018	0.005	25.267	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	395	LEU	0	-0.045	-0.023	23.824	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	396	HIS	0	0.024	0.009	27.515	0.010	0.010	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.033	-0.026	30.274	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.064	0.039	32.163	0.006	0.006	0.000	0.000	0.000	0.000
399	A	399	VAL	0	-0.016	-0.005	35.324	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.008	0.018	39.055	0.003	0.003	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.786	-0.851	41.800	-0.027	-0.027	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.021	-0.029	44.296	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	LYS	1	0.942	0.974	47.637	0.016	0.016	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.034	-0.011	50.006	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	GLN	0	0.039	0.014	53.274	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	TRP	0	-0.044	-0.010	56.226	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	SER	0	0.006	0.016	59.039	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	LEU	0	0.022	0.006	62.504	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	ASN	0	-0.053	-0.028	64.568	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	THR	0	-0.002	0.005	66.429	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.810	-0.897	69.482	-0.013	-0.013	0.000	0.000	0.000	0.000
412	A	412	PHE	0	0.074	0.025	67.611	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	GLY	0	-0.018	0.004	71.005	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.825	0.895	72.735	0.014	0.014	0.000	0.000	0.000	0.000
415	A	415	SER	0	-0.037	-0.010	67.433	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	416	SER	0	-0.021	-0.020	67.441	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.068	0.032	64.070	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.095	-0.066	60.000	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	VAL	0	0.025	0.027	55.065	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	THR	0	-0.007	-0.014	54.485	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	ILE	0	-0.020	-0.009	49.647	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	THR	0	0.003	-0.005	49.606	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.797	0.873	45.983	0.036	0.036	0.000	0.000	0.000	0.000
424	A	424	LEU	0	0.033	0.031	45.578	0.001	0.001	0.000	0.000	0.000	0.000
425	A	425	VAL	0	-0.035	-0.027	40.794	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	GLY	0	0.008	0.013	40.697	0.000	0.000	0.000	0.000	0.000	0.000
427	A	427	ASP	-1	-0.851	-0.939	41.451	-0.064	-0.064	0.000	0.000	0.000	0.000
428	A	428	LYS	1	0.774	0.874	43.634	0.047	0.047	0.000	0.000	0.000	0.000
429	A	429	ALA	0	-0.049	-0.019	46.182	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	MET	0	-0.046	-0.029	44.573	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	GLY	0	-0.028	0.009	44.876	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	432	LEU	0	-0.017	-0.007	44.075	0.002	0.002	0.000	0.000	0.000	0.000
433	A	433	ASP	-1	-0.890	-0.951	46.974	-0.042	-0.042	0.000	0.000	0.000	0.000
434	A	434	GLY	0	0.003	-0.002	47.580	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	PRO	0	-0.045	-0.022	47.338	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	SER	0	0.012	-0.001	50.424	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	HIS	0	-0.027	-0.008	52.018	0.002	0.002	0.000	0.000	0.000	0.000
438	A	438	VAL	0	0.006	0.011	54.771	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	PHE	0	-0.028	0.003	53.853	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	ALA	0	0.042	0.022	59.124	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ILE	0	0.037	0.004	61.897	0.001	0.001	0.000	0.000	0.000	0.000
442	A	442	GLN	0	0.004	-0.011	62.953	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	LYS	1	0.894	0.948	61.077	0.018	0.018	0.000	0.000	0.000	0.000
444	A	444	LEU	0	-0.039	-0.017	61.376	0.001	0.001	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.900	-0.960	57.233	-0.016	-0.016	0.000	0.000	0.000	0.000
446	A	446	GLY	0	-0.009	-0.002	55.648	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	THR	0	0.000	0.006	51.339	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	THR	0	0.003	-0.006	47.459	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.804	-0.859	43.699	-0.035	-0.035	0.000	0.000	0.000	0.000
450	A	450	LEU	0	0.024	-0.001	40.861	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	451	LEU	0	-0.028	-0.009	36.134	0.001	0.001	0.000	0.000	0.000	0.000
452	A	452	VAL	0	-0.014	-0.007	34.956	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	453	GLY	0	0.084	0.033	33.090	0.000	0.000	0.000	0.000	0.000	0.000
454	A	454	ASN	0	-0.057	-0.038	30.650	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	455	PHE	0	0.001	0.002	29.135	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	ALA	0	-0.006	0.010	26.974	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.024	0.015	27.252	-0.005	-0.005	0.000	0.000	0.000	0.000
458	A	458	ALA	0	-0.007	-0.003	27.203	0.008	0.008	0.000	0.000	0.000	0.000
459	A	459	ASN	0	-0.042	-0.003	29.330	-0.013	-0.013	0.000	0.000	0.000	0.000
460	A	460	PRO	0	0.050	0.036	27.923	0.003	0.003	0.000	0.000	0.000	0.000
461	A	461	ASN	0	-0.013	0.000	29.538	0.007	0.007	0.000	0.000	0.000	0.000
462	A	462	THR	0	0.022	0.004	30.723	0.003	0.003	0.000	0.000	0.000	0.000
463	A	463	ARG	1	0.949	0.964	33.167	0.075	0.075	0.000	0.000	0.000	0.000
464	A	464	PHE	0	0.009	0.005	31.549	-0.007	-0.007	0.000	0.000	0.000	0.000
465	A	465	SER	0	-0.016	-0.014	32.894	0.008	0.008	0.000	0.000	0.000	0.000
466	A	466	LEU	0	0.009	0.011	29.198	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	467	TYR	0	0.043	0.029	33.468	0.006	0.006	0.000	0.000	0.000	0.000
468	A	468	SER	0	0.038	-0.011	35.010	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	469	ARG	1	0.915	0.960	37.394	0.050	0.050	0.000	0.000	0.000	0.000
470	A	470	TRP	0	0.014	0.009	40.180	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	MET	0	0.003	0.022	42.807	0.003	0.003	0.000	0.000	0.000	0.000
472	A	472	ALA	0	0.018	0.021	45.433	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	473	ILE	0	0.002	0.008	48.197	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	LYS	1	0.924	0.970	51.243	0.035	0.035	0.000	0.000	0.000	0.000
475	A	475	LEU	0	0.023	0.011	54.398	0.001	0.001	0.000	0.000	0.000	0.000
476	A	476	ASP	-1	-0.817	-0.896	57.502	-0.026	-0.026	0.000	0.000	0.000	0.000
477	A	477	GLN	0	-0.013	-0.011	60.795	0.001	0.001	0.000	0.000	0.000	0.000
478	A	478	ALA	0	0.034	0.013	58.834	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	LYS	1	0.861	0.934	60.734	0.023	0.023	0.000	0.000	0.000	0.000
480	A	480	SER	0	-0.021	-0.007	63.531	0.001	0.001	0.000	0.000	0.000	0.000
481	A	481	ILE	0	-0.029	-0.002	58.803	0.001	0.001	0.000	0.000	0.000	0.000
482	A	482	LYS	1	0.876	0.943	61.441	0.015	0.015	0.000	0.000	0.000	0.000
483	A	483	VAL	0	-0.023	-0.026	56.332	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.010	0.001	53.605	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ARG	1	0.845	0.887	52.125	0.017	0.017	0.000	0.000	0.000	0.000
486	A	486	VAL	0	-0.008	-0.007	47.513	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	LEU	0	-0.004	-0.005	48.170	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	CYS	0	-0.032	-0.021	43.619	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	489	LYS	1	0.844	0.915	44.115	0.014	0.014	0.000	0.000	0.000	0.000
490	A	490	PRO	0	-0.043	-0.016	38.717	-0.001	-0.001	0.000	0.000	0.000	0.000
491	A	491	ARG	1	0.752	0.840	39.912	0.032	0.032	0.000	0.000	0.000	0.000
492	A	492	PRO	0	0.034	0.002	38.387	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	493	GLY	0	0.027	0.016	34.289	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	494	PHE	0	-0.004	0.008	33.448	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	495	SER	0	-0.011	-0.012	29.108	0.005	0.005	0.000	0.000	0.000	0.000
496	A	496	PHE	0	-0.030	-0.019	28.987	-0.007	-0.007	0.000	0.000	0.000	0.000
497	A	497	TYR	0	0.020	-0.012	23.551	0.005	0.005	0.000	0.000	0.000	0.000
498	A	498	GLY	0	0.056	0.042	22.591	-0.007	-0.007	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.867	0.933	23.480	-0.011	-0.011	0.000	0.000	0.000	0.000
500	A	500	THR	0	0.000	-0.014	24.419	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	501	SER	0	-0.003	0.016	26.659	0.008	0.008	0.000	0.000	0.000	0.000
502	A	502	PHE	0	-0.015	-0.017	29.939	-0.009	-0.009	0.000	0.000	0.000	0.000
503	A	503	PRO	0	0.040	0.009	31.767	0.005	0.005	0.000	0.000	0.000	0.000
504	A	504	VAL	0	-0.010	0.012	35.014	-0.002	-0.002	0.000	0.000	0.000	0.000

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