FMO DATABASE

FMODB ID: 89L4Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9577165.261251
FMO2-HF: Nuclear repulsion	9379622.588218
FMO2-HF: Total energy	-197542.673032
FMO2-MP2: Total energy	-198115.481758

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.
-14.026	-12.445	12.35	-7.017	-6.912	-0.063

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 : 0.015 / q_NPA : -0.004

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	-0.018	-0.016	3.847	-0.412	0.442	0.002	-0.343	-0.512	0.001
4	A	4	GLY	0	0.068	0.006	5.855	0.584	0.584	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.866	0.950	9.230	0.365	0.365	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.034	0.016	11.816	0.003	0.003	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.072	-0.036	15.597	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.014	0.024	18.557	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.016	-0.005	21.441	0.008	0.008	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.029	-0.017	23.915	0.000	0.000	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.005	0.000	27.040	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.818	0.887	30.728	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.765	-0.850	32.599	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	CYS	0	-0.071	-0.032	29.705	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.026	-0.004	32.192	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.056	0.008	32.947	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.009	0.011	32.519	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.838	0.924	30.365	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.008	-0.019	25.628	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.039	-0.026	25.415	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.015	0.011	23.761	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.042	-0.024	22.006	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.030	-0.001	16.176	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.004	0.010	18.371	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.018	-0.003	12.576	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.861	0.935	13.138	0.271	0.271	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.776	-0.874	14.198	-0.385	-0.385	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.055	-0.015	12.423	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.016	0.003	9.027	-0.080	-0.080	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.036	0.008	11.287	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.891	-0.932	14.171	-0.322	-0.322	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.104	-0.039	6.244	0.090	0.090	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.777	0.888	11.416	0.436	0.436	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.091	0.053	8.763	0.102	0.102	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.002	-0.019	5.487	-0.065	-0.065	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.053	0.022	2.623	0.099	1.039	0.281	-0.445	-0.776	-0.002
37	A	37	TYR	0	0.004	0.017	6.763	0.270	0.270	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.869	-0.946	10.353	-0.499	-0.499	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.818	0.915	5.389	2.562	2.562	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.044	-0.028	10.140	0.116	0.116	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.036	-0.031	11.562	0.127	0.127	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.084	-0.044	13.517	0.091	0.091	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.048	0.032	12.793	0.057	0.057	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.015	0.030	14.713	0.065	0.065	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.053	-0.050	15.904	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.052	0.033	10.458	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.031	-0.011	12.104	0.056	0.056	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.022	0.002	8.466	0.028	0.028	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.046	0.010	9.355	0.055	0.055	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.033	-0.012	7.528	0.119	0.119	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.929	0.972	7.429	-0.775	-0.775	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.009	0.003	8.403	-0.149	-0.149	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.029	-0.003	9.599	0.142	0.142	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.006	-0.002	12.199	-0.105	-0.105	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.813	0.871	9.479	-0.203	-0.203	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.020	0.004	16.071	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.000	0.009	19.778	0.025	0.025	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.062	0.010	22.290	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.024	-0.019	24.081	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.036	0.022	27.824	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.010	-0.011	30.560	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.033	0.016	29.514	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.021	0.013	31.987	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.011	0.009	28.280	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.001	0.009	26.855	0.015	0.015	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.012	-0.006	23.955	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.004	-0.007	23.960	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.005	0.028	15.852	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.016	-0.038	21.204	0.015	0.015	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.012	-0.008	15.519	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.725	-0.846	19.891	-0.088	-0.088	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.010	-0.019	19.373	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.023	-0.019	20.647	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.063	-0.018	23.823	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.806	0.893	25.646	0.081	0.081	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.004	-0.017	25.947	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.005	-0.021	26.102	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.025	-0.020	28.062	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.857	0.938	31.384	0.053	0.053	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.005	0.006	26.601	0.006	0.006	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.004	-0.005	28.756	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.016	0.005	30.897	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.022	-0.022	33.793	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.009	0.011	29.592	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.860	-0.930	31.628	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.030	0.010	31.115	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.037	-0.019	31.405	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.015	-0.003	30.754	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.010	-0.010	26.984	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.010	0.011	26.446	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.036	-0.015	28.426	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.041	-0.007	23.954	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.010	0.006	20.793	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.016	0.033	21.839	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	TRP	0	0.021	-0.010	17.894	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.005	0.007	21.683	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.001	0.000	20.344	0.019	0.019	0.000	0.000	0.000	0.000
98	A	98	HIS	0	0.010	-0.009	23.015	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	99	HIS	0	0.073	0.037	24.532	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.853	0.907	25.389	-0.069	-0.069	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.023	-0.010	22.610	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.025	-0.003	21.543	0.020	0.020	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.046	-0.020	14.963	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.050	0.038	16.369	0.040	0.040	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.059	-0.061	12.175	0.069	0.069	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.055	-0.006	13.717	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.864	-0.940	10.793	0.810	0.810	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.054	-0.029	12.096	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.766	-0.870	12.383	-0.057	-0.057	0.000	0.000	0.000	0.000
110	A	110	TYR	0	0.021	-0.003	13.018	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.060	0.029	14.811	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.860	-0.912	17.014	0.016	0.016	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.034	-0.026	17.306	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.094	-0.030	17.657	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.037	0.034	18.687	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.058	-0.042	19.259	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.024	0.014	16.395	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.035	-0.015	13.254	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.051	0.027	15.444	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.063	0.032	15.476	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.885	0.960	16.544	0.276	0.276	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.013	-0.015	19.995	0.020	0.020	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.008	-0.033	20.102	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.010	-0.002	21.314	0.002	0.002	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.010	-0.001	23.383	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.728	-0.846	23.749	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.059	-0.041	19.874	-0.026	-0.026	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.008	0.022	16.798	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.834	0.899	18.224	0.134	0.134	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.003	0.001	14.432	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	HIS	0	0.005	0.006	19.077	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.032	-0.003	17.071	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	THR	0	0.008	0.004	23.198	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.008	0.019	26.364	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.022	-0.002	28.623	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.003	-0.024	30.414	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.060	0.017	31.253	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.048	-0.013	32.565	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.013	-0.023	33.977	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.804	0.872	36.562	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.833	-0.888	35.283	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.015	-0.015	29.764	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.013	-0.016	33.641	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.009	-0.004	31.536	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.844	-0.910	30.172	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.037	-0.019	22.798	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.010	0.002	19.772	-0.017	-0.017	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.026	0.023	19.454	0.017	0.017	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.043	-0.021	13.765	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	150	VAL	0	0.010	0.010	13.650	0.044	0.044	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.797	-0.856	8.765	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.010	0.003	8.481	0.222	0.222	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.028	-0.041	3.220	-1.595	-1.115	0.042	-0.124	-0.398	0.000
154	A	154	ALA	0	0.055	0.011	2.955	1.335	1.884	0.023	-0.183	-0.389	0.000
155	A	155	GLU	-1	-0.802	-0.875	1.883	-18.049	-19.385	11.994	-5.911	-4.746	-0.062
156	A	156	LEU	0	-0.064	-0.029	3.653	1.137	1.231	0.008	-0.011	-0.091	0.000
157	A	157	GLU	-1	-0.934	-0.976	6.747	-0.448	-0.448	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.930	-0.969	9.933	-0.291	-0.291	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.035	-0.013	13.687	0.057	0.057	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.014	0.005	15.569	0.024	0.024	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.058	-0.038	18.716	0.038	0.038	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.000	0.008	19.211	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.008	0.008	20.598	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.034	0.018	19.767	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.809	0.877	20.343	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.012	-0.001	22.404	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.030	-0.018	22.755	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.010	-0.003	24.970	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.009	-0.010	28.812	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.001	-0.018	31.798	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.841	-0.921	35.392	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.033	-0.017	37.924	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.011	0.011	40.675	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.066	-0.024	35.206	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.031	0.017	35.549	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ASN	0	-0.001	-0.013	31.303	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.044	0.032	35.838	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.788	0.870	30.462	-0.055	-0.055	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.010	0.006	30.276	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	GLN	0	0.038	0.010	23.528	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	PHE	0	-0.014	0.004	20.394	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.011	0.021	26.340	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.020	-0.028	27.657	0.011	0.011	0.000	0.000	0.000	0.000
184	A	184	CYS	0	-0.025	-0.007	30.596	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.025	-0.006	33.133	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	PRO	0	-0.029	-0.005	33.270	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ILE	0	-0.010	0.007	35.701	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.027	0.011	36.461	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	PHE	0	0.021	0.001	40.723	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.798	-0.887	43.281	0.015	0.015	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.002	0.007	44.078	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.027	-0.013	46.605	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.044	-0.017	49.247	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.004	-0.002	49.725	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.007	0.006	50.107	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.017	-0.008	47.552	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.022	0.023	47.599	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.791	0.889	43.367	-0.018	-0.018	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.022	-0.010	44.584	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.012	0.003	39.797	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.005	0.010	41.867	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.008	-0.007	40.601	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.061	0.001	42.310	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.009	-0.024	36.828	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.037	0.022	38.190	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.025	-0.012	40.137	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.053	-0.020	37.780	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	PRO	0	0.020	0.013	35.419	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	MET	0	0.020	0.026	38.382	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.040	0.034	36.057	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	GLY	0	0.018	0.012	39.497	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.005	-0.015	43.010	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.017	0.020	37.477	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.897	0.925	39.351	0.020	0.020	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.005	-0.010	33.132	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.037	-0.030	35.007	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.079	0.013	30.849	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	LEU	0	0.058	0.038	28.145	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ASN	0	0.012	0.025	28.996	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	SER	0	0.055	0.026	32.565	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	THR	0	-0.049	-0.029	34.198	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.037	0.019	31.002	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.005	0.004	35.531	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.069	-0.051	38.255	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	CYS	0	-0.012	0.019	37.940	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.016	0.022	40.543	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.016	0.012	42.987	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.026	0.005	44.954	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	MET	0	-0.035	0.007	39.117	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.106	0.041	44.271	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.037	0.037	43.063	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.066	-0.049	40.490	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.012	0.021	37.554	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.866	0.912	29.795	-0.074	-0.074	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.025	0.007	32.661	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.787	0.867	27.788	-0.076	-0.076	0.000	0.000	0.000	0.000
237	A	237	VAL	0	0.027	0.018	32.620	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	HIS	1	0.813	0.897	27.802	-0.072	-0.072	0.000	0.000	0.000	0.000
239	A	239	ILE	0	0.088	0.040	32.605	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.123	-0.052	30.371	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.052	0.020	32.936	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	PRO	0	-0.030	-0.002	33.776	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.005	-0.009	32.913	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	PHE	0	-0.001	0.002	35.616	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.055	-0.054	38.036	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.026	-0.007	38.788	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.003	-0.022	40.169	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.024	0.037	42.048	0.003	0.003	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.010	-0.014	39.996	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	TRP	0	-0.025	-0.014	43.996	0.003	0.003	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.013	-0.004	40.628	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	VAL	0	0.034	0.008	43.938	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.040	-0.001	45.098	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.777	-0.878	46.681	0.020	0.020	0.000	0.000	0.000	0.000
255	A	255	TRP	0	0.046	0.000	49.101	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.034	-0.003	51.696	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.004	0.006	52.021	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.039	-0.017	51.124	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	THR	0	0.000	-0.024	53.667	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	MET	0	-0.009	-0.010	55.809	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.818	-0.900	58.358	0.019	0.019	0.000	0.000	0.000	0.000
262	A	262	TRP	0	0.050	0.014	51.618	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASN	0	-0.029	-0.025	56.166	0.002	0.002	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.876	-0.890	57.275	0.018	0.018	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.017	0.029	50.399	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.013	0.002	50.099	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	LYS	1	0.809	0.907	53.657	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.076	-0.061	51.097	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.038	-0.026	48.225	0.001	0.001	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.016	0.006	45.956	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.045	-0.022	40.993	0.002	0.002	0.000	0.000	0.000	0.000
272	A	272	TYR	0	0.002	0.008	43.945	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	VAL	0	-0.020	-0.013	37.889	0.003	0.003	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.855	-0.933	39.865	0.048	0.048	0.000	0.000	0.000	0.000
275	A	275	GLU	-1	-0.955	-0.978	34.895	0.080	0.080	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.845	-0.901	30.084	0.076	0.076	0.000	0.000	0.000	0.000
277	A	277	GLY	0	0.055	0.033	32.534	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.051	-0.025	32.273	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.021	-0.007	33.828	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.775	-0.885	36.592	0.055	0.055	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.003	0.008	39.372	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.924	0.962	42.314	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.000	0.006	41.691	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.906	0.974	45.543	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.040	-0.010	49.171	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	PRO	0	-0.022	-0.005	51.419	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.009	0.002	52.361	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	HIS	0	-0.098	-0.053	47.495	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.858	0.921	46.787	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.030	0.019	44.740	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.001	0.012	46.213	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.034	0.009	42.476	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ARG	1	0.898	0.937	42.613	0.007	0.007	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.024	-0.008	45.301	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.029	-0.013	48.395	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	296	ALA	0	0.002	-0.013	51.258	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.932	-0.967	53.441	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	GLN	0	0.023	0.026	51.629	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.005	-0.009	49.328	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	GLN	0	0.037	0.000	41.692	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.840	0.924	47.302	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.795	-0.897	49.507	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.062	-0.015	48.179	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.008	-0.007	46.377	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	SER	0	-0.019	-0.015	44.864	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.022	-0.004	39.656	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.019	-0.004	43.355	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.016	-0.009	38.863	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	TYR	0	0.012	-0.033	44.102	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.033	-0.005	45.584	0.003	0.003	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.006	-0.025	46.674	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.016	0.008	47.470	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	313	GLY	0	0.009	0.033	46.200	0.002	0.002	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.006	-0.019	42.796	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.011	-0.008	43.902	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.023	0.008	42.402	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	PRO	0	0.004	0.010	42.235	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.017	0.025	45.180	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	319	GLY	0	-0.008	-0.012	46.092	0.001	0.001	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.833	-0.892	40.689	0.024	0.024	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.002	-0.015	42.910	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.033	0.039	39.459	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	323	GLN	0	-0.019	-0.017	41.082	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.017	0.016	38.393	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.012	-0.005	35.133	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.004	0.013	35.927	0.005	0.005	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.007	-0.005	30.387	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	328	VAL	0	0.034	0.018	33.147	0.007	0.007	0.000	0.000	0.000	0.000
329	A	329	GLN	0	-0.008	-0.005	26.441	0.006	0.006	0.000	0.000	0.000	0.000
330	A	330	ILE	0	0.023	0.010	31.780	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.798	-0.868	29.054	0.076	0.076	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.807	-0.894	31.064	0.061	0.061	0.000	0.000	0.000	0.000
333	A	333	ILE	0	-0.021	0.008	33.972	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.016	0.017	35.859	0.000	0.000	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.768	0.846	38.231	-0.051	-0.051	0.000	0.000	0.000	0.000
336	A	336	PRO	0	-0.001	0.018	39.173	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.789	-0.870	41.847	0.018	0.018	0.000	0.000	0.000	0.000
338	A	338	LEU	0	-0.018	-0.016	40.333	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	SER	0	-0.045	-0.029	44.803	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	LEU	0	0.039	0.012	45.650	0.001	0.001	0.000	0.000	0.000	0.000
341	A	341	PRO	0	0.050	0.016	43.334	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	SER	0	-0.097	-0.067	43.154	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	343	PHE	0	-0.028	-0.021	43.598	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.888	-0.938	44.710	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	345	ASP	-1	-0.834	-0.912	43.738	-0.012	-0.012	0.000	0.000	0.000	0.000
346	A	346	ASP	-1	-0.860	-0.922	45.471	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	347	TYR	0	-0.084	-0.064	45.850	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.012	0.010	40.966	0.001	0.001	0.000	0.000	0.000	0.000
349	A	349	VAL	0	-0.007	-0.012	46.576	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	350	TRP	0	-0.031	-0.013	42.026	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	VAL	0	-0.015	-0.020	45.523	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	352	ASP	-1	-0.784	-0.836	48.149	-0.019	-0.019	0.000	0.000	0.000	0.000
353	A	353	PHE	0	0.016	-0.002	47.945	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	354	SER	0	0.017	0.003	53.555	0.002	0.002	0.000	0.000	0.000	0.000
355	A	355	GLU	-1	-0.838	-0.916	56.948	-0.022	-0.022	0.000	0.000	0.000	0.000
356	A	356	PHE	0	-0.006	0.001	55.124	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	357	THR	0	-0.017	-0.030	58.633	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	LEU	0	-0.023	-0.011	58.181	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	ASP	-1	-0.793	-0.895	60.579	-0.022	-0.022	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.863	0.940	54.519	0.034	0.034	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.722	-0.806	53.503	-0.032	-0.032	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.835	-0.921	50.762	-0.037	-0.037	0.000	0.000	0.000	0.000
363	A	363	ILE	0	0.045	0.042	47.658	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	GLU	-1	-0.827	-0.918	45.218	-0.048	-0.048	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.034	-0.021	41.963	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	GLY	0	-0.039	-0.014	40.537	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	367	SER	0	-0.005	-0.010	35.847	0.002	0.002	0.000	0.000	0.000	0.000
368	A	368	ARG	1	0.840	0.929	35.352	0.062	0.062	0.000	0.000	0.000	0.000
369	A	369	PHE	0	0.072	0.024	37.175	0.003	0.003	0.000	0.000	0.000	0.000
370	A	370	PHE	0	-0.029	-0.030	37.404	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	371	ASP	-1	-0.828	-0.918	39.501	-0.039	-0.039	0.000	0.000	0.000	0.000
372	A	372	PHE	0	-0.004	-0.010	42.029	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	373	THR	0	0.000	-0.014	44.528	0.001	0.001	0.000	0.000	0.000	0.000
374	A	374	SER	0	-0.044	-0.044	47.100	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.011	-0.003	50.534	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	THR	0	-0.037	-0.042	53.196	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	CYS	0	-0.057	-0.017	53.444	0.001	0.001	0.000	0.000	0.000	0.000
378	A	378	ARG	1	0.895	0.950	53.669	0.020	0.020	0.000	0.000	0.000	0.000
379	A	379	VAL	0	0.021	0.004	47.829	0.001	0.001	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.079	-0.046	49.823	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	MET	0	0.001	0.035	43.569	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	GLY	0	-0.011	0.005	46.224	0.002	0.002	0.000	0.000	0.000	0.000
383	A	383	GLU	-1	-0.868	-0.933	41.636	-0.023	-0.023	0.000	0.000	0.000	0.000
384	A	384	ASN	0	-0.002	-0.003	41.542	0.001	0.001	0.000	0.000	0.000	0.000
385	A	385	PRO	0	0.056	0.028	38.745	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	386	PHE	0	0.032	0.029	36.574	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	ALA	0	0.023	0.007	36.692	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	388	ALA	0	0.026	0.018	36.522	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	389	MET	0	0.004	-0.001	32.920	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.023	0.006	31.981	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	391	ALA	0	-0.013	0.005	31.966	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	392	CYS	0	-0.105	-0.039	30.585	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	393	HIS	0	-0.002	-0.012	26.327	0.007	0.007	0.000	0.000	0.000	0.000
394	A	394	GLY	0	0.003	0.005	24.778	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	395	LEU	0	-0.055	-0.028	23.904	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	396	HIS	0	0.020	0.001	27.244	0.010	0.010	0.000	0.000	0.000	0.000
397	A	397	SER	0	-0.018	-0.025	29.741	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	398	GLY	0	0.061	0.039	31.596	0.006	0.006	0.000	0.000	0.000	0.000
399	A	399	VAL	0	-0.028	-0.010	34.786	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.010	0.022	38.585	0.003	0.003	0.000	0.000	0.000	0.000
401	A	401	ASP	-1	-0.787	-0.850	41.427	-0.026	-0.026	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.030	-0.032	44.024	0.000	0.000	0.000	0.000	0.000	0.000
403	A	403	LYS	1	0.918	0.969	47.347	0.016	0.016	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.024	-0.007	49.514	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	405	GLN	0	0.000	-0.017	52.875	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	TRP	0	-0.054	-0.023	56.025	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	SER	0	0.008	0.014	58.688	0.001	0.001	0.000	0.000	0.000	0.000
408	A	408	LEU	0	0.031	0.016	62.206	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	ASN	0	-0.074	-0.030	64.249	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	THR	0	0.000	0.000	66.129	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	GLU	-1	-0.801	-0.891	69.341	-0.013	-0.013	0.000	0.000	0.000	0.000
412	A	412	PHE	0	0.080	0.029	67.190	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	GLY	0	-0.022	0.000	70.815	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	LYS	1	0.820	0.890	72.644	0.014	0.014	0.000	0.000	0.000	0.000
415	A	415	SER	0	-0.034	-0.007	67.334	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	416	SER	0	-0.014	-0.016	67.421	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	GLY	0	0.068	0.031	63.696	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.106	-0.083	59.562	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	VAL	0	0.027	0.021	54.665	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	420	THR	0	-0.012	-0.013	54.522	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	ILE	0	-0.002	0.004	49.518	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	422	THR	0	-0.007	-0.010	49.472	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	LYS	1	0.817	0.866	45.486	0.035	0.035	0.000	0.000	0.000	0.000
424	A	424	LEU	0	0.029	0.037	45.374	0.001	0.001	0.000	0.000	0.000	0.000
425	A	425	VAL	0	-0.013	-0.017	40.449	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	426	GLY	0	0.026	0.017	40.209	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	427	ASP	-1	-0.853	-0.937	40.842	-0.061	-0.061	0.000	0.000	0.000	0.000
428	A	428	LYS	1	0.796	0.891	43.218	0.045	0.045	0.000	0.000	0.000	0.000
429	A	429	ALA	0	-0.043	-0.020	46.027	0.003	0.003	0.000	0.000	0.000	0.000
430	A	430	MET	0	-0.042	-0.028	44.114	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	GLY	0	-0.037	0.003	44.109	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	432	LEU	0	-0.013	-0.003	43.743	0.002	0.002	0.000	0.000	0.000	0.000
433	A	433	ASP	-1	-0.878	-0.948	46.443	-0.039	-0.039	0.000	0.000	0.000	0.000
434	A	434	GLY	0	0.022	0.010	47.208	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	435	PRO	0	-0.051	-0.017	46.775	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	SER	0	-0.002	-0.007	49.837	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	HIS	0	-0.048	-0.028	51.652	0.002	0.002	0.000	0.000	0.000	0.000
438	A	438	VAL	0	0.017	0.013	54.548	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	PHE	0	-0.014	0.010	53.537	0.001	0.001	0.000	0.000	0.000	0.000
440	A	440	ALA	0	0.046	0.019	58.718	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ILE	0	0.021	0.005	61.735	0.001	0.001	0.000	0.000	0.000	0.000
442	A	442	GLN	0	0.008	-0.005	62.785	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	LYS	1	0.912	0.954	60.720	0.018	0.018	0.000	0.000	0.000	0.000
444	A	444	LEU	0	-0.032	-0.005	61.192	0.001	0.001	0.000	0.000	0.000	0.000
445	A	445	GLU	-1	-0.883	-0.936	56.741	-0.016	-0.016	0.000	0.000	0.000	0.000
446	A	446	GLY	0	0.009	-0.003	55.429	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	THR	0	0.009	0.008	51.050	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	THR	0	-0.039	-0.014	47.303	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.753	-0.829	43.033	-0.034	-0.034	0.000	0.000	0.000	0.000
450	A	450	LEU	0	-0.012	-0.010	40.523	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	451	LEU	0	-0.016	-0.001	35.485	0.001	0.001	0.000	0.000	0.000	0.000
452	A	452	VAL	0	-0.031	-0.017	34.908	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	453	GLY	0	0.097	0.038	32.798	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	454	ASN	0	-0.046	-0.022	30.082	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	455	PHE	0	0.021	0.005	29.155	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	456	ALA	0	0.002	0.019	26.467	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	457	GLY	0	0.017	0.011	26.461	-0.007	-0.007	0.000	0.000	0.000	0.000
458	A	458	ALA	0	-0.012	-0.005	26.720	0.010	0.010	0.000	0.000	0.000	0.000
459	A	459	ASN	0	-0.024	0.004	28.803	-0.013	-0.013	0.000	0.000	0.000	0.000
460	A	460	PRO	0	0.057	0.035	27.727	0.003	0.003	0.000	0.000	0.000	0.000
461	A	461	ASN	0	-0.018	0.004	29.308	0.007	0.007	0.000	0.000	0.000	0.000
462	A	462	THR	0	0.008	-0.008	30.306	0.001	0.001	0.000	0.000	0.000	0.000
463	A	463	ARG	1	0.948	0.970	33.021	0.073	0.073	0.000	0.000	0.000	0.000
464	A	464	PHE	0	0.019	0.006	31.563	-0.007	-0.007	0.000	0.000	0.000	0.000
465	A	465	SER	0	-0.015	-0.010	32.918	0.007	0.007	0.000	0.000	0.000	0.000
466	A	466	LEU	0	0.019	0.013	29.340	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	467	TYR	0	0.024	0.024	33.368	0.005	0.005	0.000	0.000	0.000	0.000
468	A	468	SER	0	0.028	-0.016	34.652	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	469	ARG	1	0.875	0.925	37.103	0.047	0.047	0.000	0.000	0.000	0.000
470	A	470	TRP	0	0.005	0.005	39.825	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	MET	0	0.006	0.023	42.485	0.003	0.003	0.000	0.000	0.000	0.000
472	A	472	ALA	0	0.013	0.014	45.095	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.001	0.005	47.919	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	LYS	1	0.842	0.920	51.095	0.035	0.035	0.000	0.000	0.000	0.000
475	A	475	LEU	0	0.016	0.008	54.203	0.001	0.001	0.000	0.000	0.000	0.000
476	A	476	ASP	-1	-0.795	-0.876	57.426	-0.025	-0.025	0.000	0.000	0.000	0.000
477	A	477	GLN	0	-0.026	-0.013	60.809	0.001	0.001	0.000	0.000	0.000	0.000
478	A	478	ALA	0	0.020	0.007	58.794	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	LYS	1	0.882	0.942	60.698	0.022	0.022	0.000	0.000	0.000	0.000
480	A	480	SER	0	-0.026	-0.011	63.513	0.001	0.001	0.000	0.000	0.000	0.000
481	A	481	ILE	0	-0.030	-0.006	58.690	0.001	0.001	0.000	0.000	0.000	0.000
482	A	482	LYS	1	0.865	0.931	61.357	0.015	0.015	0.000	0.000	0.000	0.000
483	A	483	VAL	0	-0.009	-0.021	56.091	0.000	0.000	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.026	-0.011	53.592	0.001	0.001	0.000	0.000	0.000	0.000
485	A	485	ARG	1	0.852	0.892	51.840	0.017	0.017	0.000	0.000	0.000	0.000
486	A	486	VAL	0	-0.004	-0.006	46.948	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	LEU	0	0.000	0.001	47.930	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	CYS	0	-0.038	-0.024	43.281	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	489	LYS	1	0.844	0.912	43.654	0.014	0.014	0.000	0.000	0.000	0.000
490	A	490	PRO	0	-0.030	-0.010	38.204	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	491	ARG	1	0.751	0.832	39.365	0.031	0.031	0.000	0.000	0.000	0.000
492	A	492	PRO	0	0.038	0.002	37.938	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	493	GLY	0	0.034	0.024	33.901	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	494	PHE	0	-0.024	0.000	32.883	-0.005	-0.005	0.000	0.000	0.000	0.000
495	A	495	SER	0	-0.004	-0.010	28.768	0.006	0.006	0.000	0.000	0.000	0.000
496	A	496	PHE	0	-0.029	-0.022	28.589	-0.006	-0.006	0.000	0.000	0.000	0.000
497	A	497	TYR	0	0.030	0.010	23.429	0.006	0.006	0.000	0.000	0.000	0.000
498	A	498	GLY	0	0.047	0.036	22.157	-0.008	-0.008	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.865	0.922	23.033	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	500	THR	0	-0.008	-0.016	24.298	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	SER	0	0.022	0.002	26.607	0.007	0.007	0.000	0.000	0.000	0.000
502	A	502	PHE	0	-0.024	-0.011	29.958	-0.009	-0.009	0.000	0.000	0.000	0.000
503	A	503	PRO	0	0.040	0.020	31.609	0.005	0.005	0.000	0.000	0.000	0.000
504	A	504	VAL	0	-0.030	-0.012	34.826	-0.003	-0.003	0.000	0.000	0.000	0.000

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