FMO DATABASE

FMODB ID: 66J9Z

Calculation Name: 2Y2W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y2W

Chain ID: A

ChEMBL ID:

UniProt ID: Q8G554

Base Structure: X-ray

Registration Date: 2023-06-21

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	512
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10276725.90714
FMO2-HF: Nuclear repulsion	10077360.260647
FMO2-HF: Total energy	-199365.646493
FMO2-MP2: Total energy	-199940.312123

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:42:THR)

Summations of interaction energy for fragment #1(A:42:THR)

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.
-10.874	-8.244	0.363	-1.281	-1.71	-0.003

Interaction energy analysis for fragmet #1(A:42:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.017

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	44	ASP	-1	-0.808	-0.864	3.871	-7.349	-5.768	-0.007	-0.710	-0.864	0.002
4	A	45	ALA	0	0.022	0.013	5.473	1.652	1.652	0.000	0.000	0.000	0.000
5	A	46	SER	0	-0.108	-0.050	8.611	-0.197	-0.197	0.000	0.000	0.000	0.000
6	A	47	ILE	0	0.033	0.014	11.201	0.175	0.175	0.000	0.000	0.000	0.000
7	A	48	ALA	0	0.017	0.016	14.354	0.024	0.024	0.000	0.000	0.000	0.000
8	A	49	LEU	0	0.006	-0.004	16.611	0.032	0.032	0.000	0.000	0.000	0.000
9	A	50	ASN	0	0.005	-0.018	19.357	0.034	0.034	0.000	0.000	0.000	0.000
10	A	51	ALA	0	-0.026	-0.024	21.305	0.010	0.010	0.000	0.000	0.000	0.000
11	A	52	ASP	-1	-0.894	-0.935	20.619	-0.511	-0.511	0.000	0.000	0.000	0.000
12	A	53	ALA	0	-0.061	0.001	21.429	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	54	THR	0	0.003	0.007	23.221	0.039	0.039	0.000	0.000	0.000	0.000
14	A	55	PRO	0	-0.061	-0.029	26.532	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	56	VAL	0	-0.017	-0.003	27.630	0.005	0.005	0.000	0.000	0.000	0.000
16	A	57	ALA	0	0.022	0.004	30.381	0.020	0.020	0.000	0.000	0.000	0.000
17	A	58	ASP	-1	-0.917	-0.931	31.947	-0.207	-0.207	0.000	0.000	0.000	0.000
18	A	59	VAL	0	0.026	0.005	29.939	0.000	0.000	0.000	0.000	0.000	0.000
19	A	60	PRO	0	0.000	0.019	33.088	0.015	0.015	0.000	0.000	0.000	0.000
20	A	61	PRO	0	0.045	-0.004	35.141	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	62	ARG	1	0.756	0.829	36.749	0.136	0.136	0.000	0.000	0.000	0.000
22	A	63	LEU	0	-0.036	0.000	30.923	0.001	0.001	0.000	0.000	0.000	0.000
23	A	64	PHE	0	-0.004	-0.005	29.756	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	65	GLY	0	0.070	0.055	34.418	0.012	0.012	0.000	0.000	0.000	0.000
25	A	66	SER	0	-0.045	-0.047	36.394	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	67	PHE	0	-0.007	-0.011	38.596	0.005	0.005	0.000	0.000	0.000	0.000
27	A	68	VAL	0	-0.005	-0.004	41.470	0.000	0.000	0.000	0.000	0.000	0.000
28	A	69	GLU	-1	-0.754	-0.877	44.259	-0.109	-0.109	0.000	0.000	0.000	0.000
29	A	70	HIS	1	0.767	0.873	46.487	0.084	0.084	0.000	0.000	0.000	0.000
30	A	71	LEU	0	0.000	-0.001	43.655	0.003	0.003	0.000	0.000	0.000	0.000
31	A	72	GLY	0	0.003	-0.006	46.242	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	73	ARG	1	0.815	0.895	43.076	0.089	0.089	0.000	0.000	0.000	0.000
33	A	74	CYS	0	-0.016	0.033	43.210	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	75	VAL	0	0.015	0.000	44.760	0.000	0.000	0.000	0.000	0.000	0.000
35	A	76	TYR	0	-0.060	-0.057	47.954	0.003	0.003	0.000	0.000	0.000	0.000
36	A	77	GLY	0	0.018	-0.013	48.181	0.000	0.000	0.000	0.000	0.000	0.000
37	A	78	GLY	0	0.004	0.010	44.541	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	79	ILE	0	-0.009	-0.009	44.150	0.002	0.002	0.000	0.000	0.000	0.000
39	A	80	TYR	0	-0.089	-0.070	46.308	0.004	0.004	0.000	0.000	0.000	0.000
40	A	81	GLU	-1	-0.791	-0.894	48.207	-0.065	-0.065	0.000	0.000	0.000	0.000
41	A	82	PRO	0	0.034	0.017	51.228	0.002	0.002	0.000	0.000	0.000	0.000
42	A	83	SER	0	-0.009	0.001	53.447	0.002	0.002	0.000	0.000	0.000	0.000
43	A	84	HIS	0	-0.019	0.012	46.187	0.004	0.004	0.000	0.000	0.000	0.000
44	A	85	PRO	0	-0.025	-0.024	49.374	0.001	0.001	0.000	0.000	0.000	0.000
45	A	86	THR	0	-0.056	-0.040	45.975	0.000	0.000	0.000	0.000	0.000	0.000
46	A	87	ALA	0	-0.023	0.003	49.208	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	88	ASP	-1	-0.756	-0.868	50.978	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	89	GLU	-1	-0.898	-0.950	52.821	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	90	ASN	0	-0.079	-0.039	53.736	0.000	0.000	0.000	0.000	0.000	0.000
50	A	91	GLY	0	0.053	0.026	53.876	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	92	PHE	0	-0.005	-0.025	48.801	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	93	ARG	1	0.763	0.849	44.052	0.076	0.076	0.000	0.000	0.000	0.000
53	A	94	GLN	0	-0.012	-0.018	44.747	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	95	ASP	-1	-0.787	-0.895	42.358	-0.077	-0.077	0.000	0.000	0.000	0.000
55	A	96	VAL	0	-0.001	0.001	41.127	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	97	LEU	0	-0.004	0.000	40.883	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	98	ASP	-1	-0.889	-0.936	40.353	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	99	LEU	0	-0.018	0.002	35.376	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	100	VAL	0	0.010	0.000	36.441	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	101	LYS	1	0.949	0.978	37.751	0.085	0.085	0.000	0.000	0.000	0.000
61	A	102	GLU	-1	-0.881	-0.904	32.663	-0.128	-0.128	0.000	0.000	0.000	0.000
62	A	103	LEU	0	-0.058	-0.026	31.932	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	104	GLY	0	0.025	-0.009	32.957	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	105	VAL	0	-0.046	-0.017	35.018	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	106	THR	0	-0.021	-0.015	36.784	0.009	0.009	0.000	0.000	0.000	0.000
66	A	107	CYS	0	-0.044	-0.028	39.433	0.009	0.009	0.000	0.000	0.000	0.000
67	A	108	VAL	0	-0.016	-0.002	40.535	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	109	ARG	1	0.840	0.928	42.499	0.142	0.142	0.000	0.000	0.000	0.000
69	A	110	TYR	0	0.028	0.038	44.405	0.002	0.002	0.000	0.000	0.000	0.000
70	A	111	PRO	0	0.006	0.007	47.639	0.000	0.000	0.000	0.000	0.000	0.000
71	A	112	GLY	0	-0.013	-0.023	47.198	0.002	0.002	0.000	0.000	0.000	0.000
72	A	113	GLY	0	0.057	0.034	46.092	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	114	ASN	0	0.029	-0.012	46.282	0.003	0.003	0.000	0.000	0.000	0.000
74	A	115	PHE	0	-0.001	0.010	49.319	0.004	0.004	0.000	0.000	0.000	0.000
75	A	116	VAL	0	-0.010	-0.006	50.812	0.005	0.005	0.000	0.000	0.000	0.000
76	A	117	SER	0	-0.008	-0.024	51.958	0.003	0.003	0.000	0.000	0.000	0.000
77	A	118	ASN	0	-0.094	-0.060	54.489	0.006	0.006	0.000	0.000	0.000	0.000
78	A	119	TYR	0	0.028	0.046	55.301	0.002	0.002	0.000	0.000	0.000	0.000
79	A	120	ASN	0	-0.068	-0.050	57.359	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	121	TRP	0	0.075	0.051	57.764	0.002	0.002	0.000	0.000	0.000	0.000
81	A	122	GLU	-1	-0.739	-0.831	58.866	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	123	ASP	-1	-0.805	-0.878	60.273	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	124	GLY	0	-0.013	-0.011	58.067	0.001	0.001	0.000	0.000	0.000	0.000
84	A	125	ILE	0	-0.044	-0.006	58.494	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	126	GLY	0	0.024	0.023	61.184	0.002	0.002	0.000	0.000	0.000	0.000
86	A	127	PRO	0	-0.042	-0.037	62.283	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	128	ARG	1	0.842	0.897	55.783	0.061	0.061	0.000	0.000	0.000	0.000
88	A	129	GLU	-1	-0.953	-0.964	62.440	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	130	ASN	0	-0.082	-0.047	65.703	0.002	0.002	0.000	0.000	0.000	0.000
90	A	131	ARG	1	0.775	0.902	57.682	0.062	0.062	0.000	0.000	0.000	0.000
91	A	132	PRO	0	-0.038	0.001	63.442	0.001	0.001	0.000	0.000	0.000	0.000
92	A	133	MET	0	0.031	0.024	60.930	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	134	ARG	1	0.759	0.842	59.739	0.059	0.059	0.000	0.000	0.000	0.000
94	A	135	ARG	1	0.875	0.958	58.877	0.059	0.059	0.000	0.000	0.000	0.000
95	A	136	ASP	-1	-0.721	-0.867	52.667	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	137	LEU	0	-0.057	-0.063	55.339	0.001	0.001	0.000	0.000	0.000	0.000
97	A	138	ALA	0	-0.055	0.002	50.725	0.000	0.000	0.000	0.000	0.000	0.000
98	A	139	TRP	0	-0.004	-0.019	44.971	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	140	HIS	0	-0.020	0.013	51.134	0.001	0.001	0.000	0.000	0.000	0.000
100	A	141	CYS	0	-0.010	-0.008	52.522	0.002	0.002	0.000	0.000	0.000	0.000
101	A	142	THR	0	-0.087	-0.045	55.153	0.002	0.002	0.000	0.000	0.000	0.000
102	A	143	GLU	-1	-0.718	-0.838	54.141	-0.074	-0.074	0.000	0.000	0.000	0.000
103	A	144	THR	0	-0.033	-0.067	57.004	0.001	0.001	0.000	0.000	0.000	0.000
104	A	145	ASN	0	-0.008	-0.007	57.039	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	146	GLU	-1	-0.832	-0.870	56.329	-0.058	-0.058	0.000	0.000	0.000	0.000
106	A	147	MET	0	-0.033	0.004	50.400	0.001	0.001	0.000	0.000	0.000	0.000
107	A	148	GLY	0	0.041	0.006	54.636	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	149	ILE	0	0.002	0.002	52.861	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	150	ASP	-1	-0.726	-0.844	54.507	-0.064	-0.064	0.000	0.000	0.000	0.000
110	A	151	ASP	-1	-0.797	-0.885	54.237	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	152	PHE	0	0.050	0.015	45.652	0.000	0.000	0.000	0.000	0.000	0.000
112	A	153	TYR	0	0.005	-0.015	50.097	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	154	ARG	1	0.891	0.952	51.356	0.061	0.061	0.000	0.000	0.000	0.000
114	A	155	TRP	0	-0.006	-0.009	42.796	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	156	SER	0	0.014	-0.014	46.788	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	157	GLN	0	-0.039	-0.010	47.154	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	158	LYS	1	0.731	0.853	48.297	0.064	0.064	0.000	0.000	0.000	0.000
118	A	159	ALA	0	-0.035	-0.007	43.401	0.000	0.000	0.000	0.000	0.000	0.000
119	A	160	GLY	0	-0.035	-0.003	43.041	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	161	THR	0	-0.049	-0.019	41.442	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	162	GLU	-1	-0.774	-0.865	43.580	-0.123	-0.123	0.000	0.000	0.000	0.000
122	A	163	ILE	0	-0.009	-0.007	44.921	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	164	MET	0	0.003	0.004	42.823	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	165	LEU	0	0.002	0.003	46.725	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	166	ALA	0	-0.001	0.014	48.600	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	167	VAL	0	0.012	0.005	50.553	0.005	0.005	0.000	0.000	0.000	0.000
127	A	168	ASN	0	-0.038	-0.050	53.556	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	169	MET	0	-0.036	-0.011	54.217	0.002	0.002	0.000	0.000	0.000	0.000
129	A	170	GLY	0	0.027	0.029	56.240	0.000	0.000	0.000	0.000	0.000	0.000
130	A	171	THR	0	-0.037	-0.020	56.991	0.002	0.002	0.000	0.000	0.000	0.000
131	A	172	ARG	1	0.708	0.821	59.310	0.070	0.070	0.000	0.000	0.000	0.000
132	A	173	GLY	0	0.096	0.032	59.166	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	174	LEU	0	-0.016	0.001	60.227	0.000	0.000	0.000	0.000	0.000	0.000
134	A	175	LYS	1	0.805	0.889	61.540	0.060	0.060	0.000	0.000	0.000	0.000
135	A	176	ALA	0	0.039	0.019	60.866	0.001	0.001	0.000	0.000	0.000	0.000
136	A	177	ALA	0	0.056	0.037	57.691	0.000	0.000	0.000	0.000	0.000	0.000
137	A	178	LEU	0	-0.004	-0.010	59.183	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	179	ASP	-1	-0.811	-0.889	61.588	-0.061	-0.061	0.000	0.000	0.000	0.000
139	A	180	GLU	-1	-0.845	-0.933	56.248	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	181	LEU	0	0.003	-0.005	56.465	0.000	0.000	0.000	0.000	0.000	0.000
141	A	182	GLU	-1	-0.830	-0.897	58.870	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	183	TYR	0	-0.037	-0.052	59.408	0.002	0.002	0.000	0.000	0.000	0.000
143	A	184	VAL	0	-0.014	-0.009	55.487	0.001	0.001	0.000	0.000	0.000	0.000
144	A	185	ASN	0	0.007	-0.006	54.593	0.001	0.001	0.000	0.000	0.000	0.000
145	A	186	GLY	0	0.005	0.027	58.628	0.000	0.000	0.000	0.000	0.000	0.000
146	A	187	ALA	0	-0.005	-0.004	62.347	0.001	0.001	0.000	0.000	0.000	0.000
147	A	188	PRO	0	0.032	0.002	64.313	0.001	0.001	0.000	0.000	0.000	0.000
148	A	189	GLY	0	-0.063	-0.027	67.191	0.000	0.000	0.000	0.000	0.000	0.000
149	A	190	THR	0	-0.087	-0.069	67.067	0.002	0.002	0.000	0.000	0.000	0.000
150	A	191	ALA	0	0.021	-0.005	68.988	0.000	0.000	0.000	0.000	0.000	0.000
151	A	192	TRP	0	-0.050	-0.035	64.740	0.001	0.001	0.000	0.000	0.000	0.000
152	A	193	ALA	0	0.038	0.030	64.181	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	194	ASP	-1	-0.832	-0.922	65.214	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	195	GLN	0	-0.107	-0.053	66.197	0.001	0.001	0.000	0.000	0.000	0.000
155	A	196	ARG	1	0.838	0.928	59.295	0.065	0.065	0.000	0.000	0.000	0.000
156	A	197	VAL	0	0.012	0.012	63.139	0.000	0.000	0.000	0.000	0.000	0.000
157	A	198	ALA	0	-0.086	-0.039	65.278	0.001	0.001	0.000	0.000	0.000	0.000
158	A	199	ASN	0	-0.027	-0.025	62.728	0.003	0.003	0.000	0.000	0.000	0.000
159	A	200	GLY	0	-0.060	-0.026	62.787	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	201	ILE	0	-0.058	-0.025	57.428	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	202	GLU	-1	-0.958	-0.974	60.895	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	203	GLU	-1	-0.849	-0.905	56.938	-0.065	-0.065	0.000	0.000	0.000	0.000
163	A	204	PRO	0	-0.039	-0.024	57.951	0.000	0.000	0.000	0.000	0.000	0.000
164	A	205	MET	0	-0.026	-0.011	53.746	0.000	0.000	0.000	0.000	0.000	0.000
165	A	206	ASP	-1	-0.918	-0.945	52.897	-0.083	-0.083	0.000	0.000	0.000	0.000
166	A	207	ILE	0	-0.020	-0.004	50.458	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	208	LYS	1	0.910	0.951	47.764	0.115	0.115	0.000	0.000	0.000	0.000
168	A	209	MET	0	-0.019	-0.005	42.602	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	210	TRP	0	0.007	0.000	48.277	0.002	0.002	0.000	0.000	0.000	0.000
170	A	211	CYS	0	0.010	0.008	46.277	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	212	ILE	0	0.013	-0.003	49.158	0.006	0.006	0.000	0.000	0.000	0.000
172	A	213	GLY	0	-0.005	0.002	51.379	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	214	ASN	0	0.023	-0.006	46.452	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	215	GLU	-1	-0.777	-0.894	44.230	-0.131	-0.131	0.000	0.000	0.000	0.000
175	A	216	MET	0	-0.065	-0.021	47.551	0.003	0.003	0.000	0.000	0.000	0.000
176	A	217	ASP	-1	-0.703	-0.831	46.152	-0.128	-0.128	0.000	0.000	0.000	0.000
177	A	218	GLY	0	0.039	0.022	48.220	0.002	0.002	0.000	0.000	0.000	0.000
178	A	219	PRO	0	-0.034	-0.039	48.900	0.004	0.004	0.000	0.000	0.000	0.000
179	A	220	TRP	0	-0.008	0.001	44.880	0.005	0.005	0.000	0.000	0.000	0.000
180	A	221	GLN	0	-0.025	0.019	48.602	0.007	0.007	0.000	0.000	0.000	0.000
181	A	222	VAL	0	-0.005	-0.015	51.860	0.003	0.003	0.000	0.000	0.000	0.000
182	A	223	GLY	0	0.027	-0.005	55.218	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	224	HIS	0	-0.081	-0.021	53.184	0.001	0.001	0.000	0.000	0.000	0.000
184	A	225	MET	0	-0.048	-0.008	53.743	0.002	0.002	0.000	0.000	0.000	0.000
185	A	226	SER	0	-0.011	-0.046	53.568	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	227	PRO	0	0.023	-0.016	51.419	0.000	0.000	0.000	0.000	0.000	0.000
187	A	228	GLU	-1	-0.981	-0.982	53.388	-0.083	-0.083	0.000	0.000	0.000	0.000
188	A	229	GLU	-1	-0.847	-0.889	56.872	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	230	TYR	0	0.031	-0.001	49.924	0.001	0.001	0.000	0.000	0.000	0.000
190	A	231	ALA	0	0.030	0.031	54.035	0.000	0.000	0.000	0.000	0.000	0.000
191	A	232	GLY	0	-0.008	-0.003	55.019	0.001	0.001	0.000	0.000	0.000	0.000
192	A	233	ALA	0	-0.007	-0.005	56.783	0.003	0.003	0.000	0.000	0.000	0.000
193	A	234	VAL	0	0.045	0.010	52.087	0.002	0.002	0.000	0.000	0.000	0.000
194	A	235	ASP	-1	-0.854	-0.913	55.362	-0.086	-0.086	0.000	0.000	0.000	0.000
195	A	236	LYS	1	0.823	0.906	57.319	0.080	0.080	0.000	0.000	0.000	0.000
196	A	237	VAL	0	0.007	-0.006	56.072	0.002	0.002	0.000	0.000	0.000	0.000
197	A	238	ALA	0	0.056	0.017	54.159	0.001	0.001	0.000	0.000	0.000	0.000
198	A	239	HIS	0	-0.009	0.001	55.884	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	240	ALA	0	-0.034	-0.022	58.886	0.002	0.002	0.000	0.000	0.000	0.000
200	A	241	MET	0	-0.005	0.002	54.718	0.002	0.002	0.000	0.000	0.000	0.000
201	A	242	LYS	1	0.830	0.912	51.476	0.106	0.106	0.000	0.000	0.000	0.000
202	A	243	LEU	0	-0.091	-0.037	57.493	0.002	0.002	0.000	0.000	0.000	0.000
203	A	244	ALA	0	-0.070	-0.027	60.384	0.002	0.002	0.000	0.000	0.000	0.000
204	A	245	GLU	-1	-0.854	-0.929	56.031	-0.080	-0.080	0.000	0.000	0.000	0.000
205	A	246	SER	0	-0.022	-0.011	56.452	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	247	GLY	0	-0.039	-0.024	53.494	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	248	LEU	0	-0.050	-0.025	51.945	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	249	GLU	-1	-0.799	-0.871	45.664	-0.130	-0.130	0.000	0.000	0.000	0.000
209	A	250	LEU	0	-0.024	-0.015	48.608	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	251	VAL	0	0.022	0.000	44.716	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	252	ALA	0	-0.006	0.005	47.487	0.006	0.006	0.000	0.000	0.000	0.000
212	A	253	CYS	0	-0.001	0.004	45.887	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	254	GLY	0	0.034	0.019	43.975	0.004	0.004	0.000	0.000	0.000	0.000
214	A	255	SER	0	-0.070	-0.069	42.510	0.006	0.006	0.000	0.000	0.000	0.000
215	A	256	SER	0	-0.057	-0.071	42.554	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	257	GLY	0	-0.012	-0.010	39.374	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	258	ALA	0	0.000	0.002	36.794	0.006	0.006	0.000	0.000	0.000	0.000
218	A	259	TYR	0	-0.028	-0.016	38.489	0.005	0.005	0.000	0.000	0.000	0.000
219	A	260	MET	0	-0.044	0.008	40.378	0.008	0.008	0.000	0.000	0.000	0.000
220	A	261	PRO	0	0.009	-0.007	43.758	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	262	THR	0	0.005	0.001	46.286	0.000	0.000	0.000	0.000	0.000	0.000
222	A	263	PHE	0	0.028	0.037	38.439	0.000	0.000	0.000	0.000	0.000	0.000
223	A	264	GLY	0	0.043	0.034	43.403	0.000	0.000	0.000	0.000	0.000	0.000
224	A	265	THR	0	-0.130	-0.097	44.054	0.005	0.005	0.000	0.000	0.000	0.000
225	A	266	TRP	0	-0.009	0.013	46.553	0.007	0.007	0.000	0.000	0.000	0.000
226	A	267	GLU	-1	-0.686	-0.833	43.252	-0.148	-0.148	0.000	0.000	0.000	0.000
227	A	268	LYS	1	0.939	0.984	45.085	0.149	0.149	0.000	0.000	0.000	0.000
228	A	269	THR	0	-0.050	-0.023	48.196	0.005	0.005	0.000	0.000	0.000	0.000
229	A	270	VAL	0	0.002	-0.010	49.596	0.005	0.005	0.000	0.000	0.000	0.000
230	A	271	LEU	0	0.014	0.007	45.152	0.004	0.004	0.000	0.000	0.000	0.000
231	A	272	THR	0	-0.038	-0.037	49.819	0.002	0.002	0.000	0.000	0.000	0.000
232	A	273	LYS	1	0.775	0.903	52.004	0.093	0.093	0.000	0.000	0.000	0.000
233	A	274	ALA	0	0.033	0.005	52.864	0.004	0.004	0.000	0.000	0.000	0.000
234	A	275	TYR	0	-0.002	-0.009	48.477	0.002	0.002	0.000	0.000	0.000	0.000
235	A	276	GLU	-1	-0.860	-0.941	51.644	-0.104	-0.104	0.000	0.000	0.000	0.000
236	A	277	ASN	0	-0.079	-0.032	54.079	0.002	0.002	0.000	0.000	0.000	0.000
237	A	278	LEU	0	-0.004	0.003	49.081	0.001	0.001	0.000	0.000	0.000	0.000
238	A	279	ASP	-1	-0.805	-0.874	47.141	-0.115	-0.115	0.000	0.000	0.000	0.000
239	A	280	PHE	0	-0.004	-0.010	40.719	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	281	VAL	0	-0.009	0.003	41.807	0.008	0.008	0.000	0.000	0.000	0.000
241	A	282	SER	0	-0.076	-0.052	41.723	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	283	CYS	0	-0.046	-0.019	37.146	0.000	0.000	0.000	0.000	0.000	0.000
243	A	284	HIS	1	0.830	0.911	38.042	0.151	0.151	0.000	0.000	0.000	0.000
244	A	285	ALA	0	-0.008	-0.012	33.630	0.000	0.000	0.000	0.000	0.000	0.000
245	A	286	TYR	0	-0.027	-0.021	33.885	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	287	TYR	0	-0.055	-0.055	29.502	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	288	PHE	0	-0.011	-0.025	30.316	0.010	0.010	0.000	0.000	0.000	0.000
248	A	289	ASP	-1	-0.746	-0.877	27.614	-0.242	-0.242	0.000	0.000	0.000	0.000
249	A	290	ARG	1	0.980	0.966	29.398	0.221	0.221	0.000	0.000	0.000	0.000
250	A	291	GLY	0	-0.030	-0.007	30.512	0.017	0.017	0.000	0.000	0.000	0.000
251	A	292	HIS	0	-0.005	-0.010	30.051	0.006	0.006	0.000	0.000	0.000	0.000
252	A	293	LYS	1	0.844	0.925	31.119	0.139	0.139	0.000	0.000	0.000	0.000
253	A	294	THR	0	-0.074	-0.047	31.434	0.012	0.012	0.000	0.000	0.000	0.000
254	A	295	ARG	1	0.812	0.908	25.610	0.153	0.153	0.000	0.000	0.000	0.000
255	A	296	ALA	0	-0.010	0.001	27.414	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	297	ALA	0	0.037	0.006	23.104	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	298	ALA	0	0.018	0.008	23.790	-0.029	-0.029	0.000	0.000	0.000	0.000
258	A	299	SER	0	-0.010	-0.006	25.777	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	300	MET	0	0.022	0.031	22.072	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	301	GLN	0	-0.013	-0.020	18.772	-0.056	-0.056	0.000	0.000	0.000	0.000
261	A	302	ASP	-1	-0.807	-0.894	22.568	-0.352	-0.352	0.000	0.000	0.000	0.000
262	A	303	PHE	0	-0.019	-0.010	25.419	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	304	LEU	0	0.025	0.021	19.158	0.000	0.000	0.000	0.000	0.000	0.000
264	A	305	ALA	0	-0.017	0.004	21.687	-0.042	-0.042	0.000	0.000	0.000	0.000
265	A	306	SER	0	-0.021	-0.037	22.971	0.021	0.021	0.000	0.000	0.000	0.000
266	A	307	SER	0	0.033	0.012	23.191	0.012	0.012	0.000	0.000	0.000	0.000
267	A	308	GLU	-1	-0.796	-0.890	22.380	-0.557	-0.557	0.000	0.000	0.000	0.000
268	A	309	ASP	-1	-0.896	-0.922	26.037	-0.248	-0.248	0.000	0.000	0.000	0.000
269	A	310	MET	0	0.012	0.018	28.575	0.011	0.011	0.000	0.000	0.000	0.000
270	A	311	THR	0	0.024	0.010	26.586	0.015	0.015	0.000	0.000	0.000	0.000
271	A	312	LYS	1	0.946	0.975	29.281	0.273	0.273	0.000	0.000	0.000	0.000
272	A	313	PHE	0	-0.025	-0.010	31.753	0.021	0.021	0.000	0.000	0.000	0.000
273	A	314	ILE	0	0.057	0.022	30.844	0.018	0.018	0.000	0.000	0.000	0.000
274	A	315	ALA	0	0.012	0.023	33.075	0.015	0.015	0.000	0.000	0.000	0.000
275	A	316	THR	0	-0.038	-0.016	34.974	0.015	0.015	0.000	0.000	0.000	0.000
276	A	317	VAL	0	-0.013	-0.012	37.602	0.014	0.014	0.000	0.000	0.000	0.000
277	A	318	SER	0	-0.020	-0.031	36.575	0.010	0.010	0.000	0.000	0.000	0.000
278	A	319	ASP	-1	-0.885	-0.929	38.851	-0.198	-0.198	0.000	0.000	0.000	0.000
279	A	320	ALA	0	-0.105	-0.062	40.889	0.011	0.011	0.000	0.000	0.000	0.000
280	A	321	ALA	0	-0.007	-0.007	41.867	0.009	0.009	0.000	0.000	0.000	0.000
281	A	322	ASP	-1	-0.787	-0.861	40.864	-0.173	-0.173	0.000	0.000	0.000	0.000
282	A	323	GLN	0	-0.028	-0.024	44.064	0.005	0.005	0.000	0.000	0.000	0.000
283	A	324	ALA	0	-0.017	0.006	46.897	0.007	0.007	0.000	0.000	0.000	0.000
284	A	325	ARG	1	0.821	0.894	43.766	0.158	0.158	0.000	0.000	0.000	0.000
285	A	326	GLU	-1	-0.932	-0.961	45.053	-0.145	-0.145	0.000	0.000	0.000	0.000
286	A	327	ALA	0	-0.083	-0.036	49.471	0.005	0.005	0.000	0.000	0.000	0.000
287	A	328	ASN	0	-0.110	-0.073	52.083	0.009	0.009	0.000	0.000	0.000	0.000
288	A	329	ASN	0	-0.094	-0.038	52.770	0.002	0.002	0.000	0.000	0.000	0.000
289	A	330	GLY	0	0.059	0.044	51.380	0.004	0.004	0.000	0.000	0.000	0.000
290	A	331	THR	0	-0.060	-0.054	48.042	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	332	LYS	1	0.826	0.929	47.155	0.111	0.111	0.000	0.000	0.000	0.000
292	A	333	ASP	-1	-0.807	-0.886	42.666	-0.158	-0.158	0.000	0.000	0.000	0.000
293	A	334	ILE	0	-0.052	-0.017	44.173	0.001	0.001	0.000	0.000	0.000	0.000
294	A	335	ALA	0	0.033	0.035	40.642	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	336	LEU	0	0.011	-0.008	36.814	0.006	0.006	0.000	0.000	0.000	0.000
296	A	337	SER	0	0.009	-0.017	38.628	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	338	PHE	0	-0.002	-0.008	33.683	0.004	0.004	0.000	0.000	0.000	0.000
298	A	339	ASP	-1	-0.782	-0.880	37.029	-0.156	-0.156	0.000	0.000	0.000	0.000
299	A	340	GLU	-1	-0.759	-0.852	38.172	-0.141	-0.141	0.000	0.000	0.000	0.000
300	A	341	TRP	0	0.022	0.009	29.063	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	342	GLY	0	0.056	0.028	31.432	0.007	0.007	0.000	0.000	0.000	0.000
302	A	343	VAL	0	-0.055	-0.029	28.211	0.001	0.001	0.000	0.000	0.000	0.000
303	A	344	TRP	0	-0.006	0.004	31.533	0.014	0.014	0.000	0.000	0.000	0.000
304	A	345	TYR	0	-0.076	-0.057	29.021	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	346	SER	0	0.012	0.008	35.392	0.011	0.011	0.000	0.000	0.000	0.000
306	A	347	ASP	-1	-0.856	-0.920	36.378	-0.139	-0.139	0.000	0.000	0.000	0.000
307	A	348	LYS	1	0.838	0.905	35.953	0.143	0.143	0.000	0.000	0.000	0.000
308	A	349	TRP	0	0.010	0.006	40.235	0.007	0.007	0.000	0.000	0.000	0.000
309	A	350	ASN	0	-0.105	0.004	42.819	0.005	0.005	0.000	0.000	0.000	0.000
310	A	351	GLU	-1	-0.911	-0.964	45.985	-0.076	-0.076	0.000	0.000	0.000	0.000
311	A	352	GLN	0	-0.017	-0.045	46.460	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	365	HIS	0	-0.005	-0.006	66.251	0.002	0.002	0.000	0.000	0.000	0.000
313	A	366	HIS	0	-0.111	-0.084	62.359	0.000	0.000	0.000	0.000	0.000	0.000
314	A	367	GLU	-1	-0.857	-0.924	59.768	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	368	PRO	0	-0.068	-0.006	61.116	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	369	TRP	0	0.056	0.011	57.289	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	370	PRO	0	0.025	0.014	53.659	0.002	0.002	0.000	0.000	0.000	0.000
318	A	371	LYS	1	0.888	0.943	54.910	0.054	0.054	0.000	0.000	0.000	0.000
319	A	372	SER	0	0.000	0.003	50.118	0.002	0.002	0.000	0.000	0.000	0.000
320	A	373	PRO	0	0.011	0.019	49.752	0.001	0.001	0.000	0.000	0.000	0.000
321	A	374	HIS	1	0.780	0.856	44.127	0.075	0.075	0.000	0.000	0.000	0.000
322	A	375	LEU	0	0.009	0.005	44.889	0.000	0.000	0.000	0.000	0.000	0.000
323	A	376	LEU	0	0.026	0.003	40.610	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	377	GLU	-1	-0.752	-0.833	39.500	-0.097	-0.097	0.000	0.000	0.000	0.000
325	A	378	ASP	-1	-0.818	-0.899	34.532	-0.146	-0.146	0.000	0.000	0.000	0.000
326	A	379	ILE	0	-0.030	0.001	32.502	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	380	TYR	0	-0.045	-0.040	29.182	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	381	THR	0	-0.039	-0.044	26.192	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	382	ALA	0	0.043	0.023	22.043	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	383	ALA	0	0.028	0.011	22.070	-0.032	-0.032	0.000	0.000	0.000	0.000
331	A	384	ASP	-1	-0.744	-0.840	23.116	-0.255	-0.255	0.000	0.000	0.000	0.000
332	A	385	ALA	0	-0.011	0.002	23.999	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	386	VAL	0	0.009	0.003	19.021	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	387	VAL	0	0.028	0.036	21.710	-0.038	-0.038	0.000	0.000	0.000	0.000
335	A	388	GLU	-1	-0.738	-0.830	23.875	-0.245	-0.245	0.000	0.000	0.000	0.000
336	A	389	GLY	0	-0.008	-0.001	22.728	0.006	0.006	0.000	0.000	0.000	0.000
337	A	390	SER	0	-0.048	-0.038	21.335	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	391	LEU	0	-0.002	-0.006	22.674	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	392	MET	0	0.006	0.013	26.002	0.007	0.007	0.000	0.000	0.000	0.000
340	A	393	ILE	0	-0.016	-0.003	19.836	0.005	0.005	0.000	0.000	0.000	0.000
341	A	394	THR	0	-0.018	-0.020	24.141	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	395	LEU	0	-0.010	-0.014	26.288	0.014	0.014	0.000	0.000	0.000	0.000
343	A	396	LEU	0	-0.008	-0.010	26.174	0.014	0.014	0.000	0.000	0.000	0.000
344	A	397	LYS	1	0.819	0.897	21.906	0.567	0.567	0.000	0.000	0.000	0.000
345	A	398	HIS	0	-0.010	0.010	27.110	0.012	0.012	0.000	0.000	0.000	0.000
346	A	399	CYS	0	-0.049	-0.020	30.267	0.024	0.024	0.000	0.000	0.000	0.000
347	A	400	ASP	-1	-0.832	-0.920	32.680	-0.246	-0.246	0.000	0.000	0.000	0.000
348	A	401	ARG	1	0.819	0.890	34.691	0.211	0.211	0.000	0.000	0.000	0.000
349	A	402	VAL	0	-0.030	-0.007	33.713	0.016	0.016	0.000	0.000	0.000	0.000
350	A	403	ARG	1	0.772	0.861	35.207	0.196	0.196	0.000	0.000	0.000	0.000
351	A	404	SER	0	-0.005	-0.009	37.585	0.008	0.008	0.000	0.000	0.000	0.000
352	A	405	ALA	0	-0.021	-0.001	34.257	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	406	SER	0	-0.069	-0.037	36.209	0.009	0.009	0.000	0.000	0.000	0.000
354	A	407	ARG	1	0.770	0.864	31.362	0.200	0.200	0.000	0.000	0.000	0.000
355	A	408	ALA	0	-0.026	0.007	35.223	0.013	0.013	0.000	0.000	0.000	0.000
356	A	409	GLN	0	0.032	-0.013	36.426	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	410	LEU	0	-0.008	-0.005	37.240	-0.005	-0.005	0.000	0.000	0.000	0.000
358	A	411	VAL	0	0.019	-0.008	38.060	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	412	ASN	0	0.065	0.007	39.539	0.001	0.001	0.000	0.000	0.000	0.000
360	A	413	VAL	0	-0.060	-0.023	39.770	0.001	0.001	0.000	0.000	0.000	0.000
361	A	414	ILE	0	-0.021	-0.024	36.183	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	415	ALA	0	0.029	0.058	35.681	-0.011	-0.011	0.000	0.000	0.000	0.000
363	A	416	PRO	0	-0.009	0.010	32.060	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	417	ILE	0	0.013	0.002	33.492	0.003	0.003	0.000	0.000	0.000	0.000
365	A	418	MET	0	-0.012	0.025	36.060	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	419	ALA	0	0.041	0.006	38.478	0.004	0.004	0.000	0.000	0.000	0.000
367	A	420	GLU	-1	-0.838	-0.894	40.433	-0.084	-0.084	0.000	0.000	0.000	0.000
368	A	421	GLU	-1	-0.885	-0.934	43.950	-0.062	-0.062	0.000	0.000	0.000	0.000
369	A	422	HIS	0	-0.099	-0.059	47.773	0.004	0.004	0.000	0.000	0.000	0.000
370	A	423	GLY	0	-0.005	0.011	45.109	0.004	0.004	0.000	0.000	0.000	0.000
371	A	424	PRO	0	-0.019	-0.001	40.645	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	425	ALA	0	0.040	0.016	40.018	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	426	TRP	0	-0.098	-0.063	33.158	0.000	0.000	0.000	0.000	0.000	0.000
374	A	427	ARG	1	0.807	0.884	31.057	0.111	0.111	0.000	0.000	0.000	0.000
375	A	428	GLN	0	0.015	-0.001	31.317	0.001	0.001	0.000	0.000	0.000	0.000
376	A	429	THR	0	0.003	-0.025	25.870	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	430	THR	0	0.029	0.000	26.620	-0.014	-0.014	0.000	0.000	0.000	0.000
378	A	431	PHE	0	-0.016	-0.005	28.406	-0.010	-0.010	0.000	0.000	0.000	0.000
379	A	432	TYR	0	0.021	-0.006	25.340	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	433	PRO	0	0.001	0.003	23.399	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	434	PHE	0	-0.011	0.000	25.120	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	435	ALA	0	0.056	0.035	28.588	0.000	0.000	0.000	0.000	0.000	0.000
383	A	436	GLU	-1	-0.874	-0.916	23.384	-0.242	-0.242	0.000	0.000	0.000	0.000
384	A	437	ALA	0	-0.006	-0.018	26.093	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	438	ALA	0	0.036	0.029	27.272	0.005	0.005	0.000	0.000	0.000	0.000
386	A	439	LEU	0	-0.024	0.003	29.975	0.014	0.014	0.000	0.000	0.000	0.000
387	A	440	HIS	1	0.792	0.905	26.587	0.227	0.227	0.000	0.000	0.000	0.000
388	A	441	ALA	0	0.027	0.026	27.191	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	442	ARG	1	0.848	0.912	28.410	0.217	0.217	0.000	0.000	0.000	0.000
390	A	443	GLY	0	0.040	0.013	29.818	-0.013	-0.013	0.000	0.000	0.000	0.000
391	A	444	GLN	0	-0.009	-0.003	29.640	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	445	ALA	0	0.048	0.031	27.408	-0.016	-0.016	0.000	0.000	0.000	0.000
393	A	446	TYR	0	-0.024	-0.019	24.161	0.022	0.022	0.000	0.000	0.000	0.000
394	A	447	ALA	0	0.052	0.015	23.366	-0.028	-0.028	0.000	0.000	0.000	0.000
395	A	448	PRO	0	-0.037	-0.016	18.550	0.013	0.013	0.000	0.000	0.000	0.000
396	A	449	ALA	0	0.031	0.015	18.212	-0.016	-0.016	0.000	0.000	0.000	0.000
397	A	450	ILE	0	-0.007	-0.005	14.886	-0.125	-0.125	0.000	0.000	0.000	0.000
398	A	451	SER	0	-0.025	0.001	12.727	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	452	SER	0	0.025	-0.015	11.649	-0.335	-0.335	0.000	0.000	0.000	0.000
400	A	453	PRO	0	-0.033	-0.005	9.309	0.273	0.273	0.000	0.000	0.000	0.000
401	A	454	THR	0	0.010	0.007	12.139	0.051	0.051	0.000	0.000	0.000	0.000
402	A	455	ILE	0	-0.021	-0.007	14.936	0.010	0.010	0.000	0.000	0.000	0.000
403	A	456	HIS	0	-0.060	-0.033	17.264	0.020	0.020	0.000	0.000	0.000	0.000
404	A	457	THR	0	-0.062	-0.032	20.583	0.011	0.011	0.000	0.000	0.000	0.000
405	A	458	GLU	-1	-0.898	-0.953	23.586	-0.276	-0.276	0.000	0.000	0.000	0.000
406	A	459	ALA	0	-0.075	-0.035	27.289	0.016	0.016	0.000	0.000	0.000	0.000
407	A	460	TYR	0	-0.039	-0.026	24.980	0.024	0.024	0.000	0.000	0.000	0.000
408	A	461	GLY	0	-0.003	0.006	25.284	0.007	0.007	0.000	0.000	0.000	0.000
409	A	462	ASP	-1	-0.959	-0.978	19.850	-0.545	-0.545	0.000	0.000	0.000	0.000
410	A	463	VAL	0	-0.006	0.003	19.572	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	464	PRO	0	0.021	0.010	16.679	-0.091	-0.091	0.000	0.000	0.000	0.000
412	A	465	ALA	0	0.006	0.010	12.883	0.081	0.081	0.000	0.000	0.000	0.000
413	A	466	ILE	0	-0.029	-0.016	11.096	0.025	0.025	0.000	0.000	0.000	0.000
414	A	467	ASP	-1	-0.797	-0.875	14.726	-0.590	-0.590	0.000	0.000	0.000	0.000
415	A	468	ALA	0	-0.004	-0.023	16.732	-0.019	-0.019	0.000	0.000	0.000	0.000
416	A	469	VAL	0	0.022	0.032	18.843	0.032	0.032	0.000	0.000	0.000	0.000
417	A	470	VAL	0	-0.044	-0.025	19.679	-0.024	-0.024	0.000	0.000	0.000	0.000
418	A	471	THR	0	-0.023	0.008	22.561	0.027	0.027	0.000	0.000	0.000	0.000
419	A	472	TRP	0	0.005	-0.027	24.721	-0.014	-0.014	0.000	0.000	0.000	0.000
420	A	473	ASP	-1	-0.840	-0.908	27.087	-0.172	-0.172	0.000	0.000	0.000	0.000
421	A	474	GLU	-1	-0.824	-0.903	29.890	-0.180	-0.180	0.000	0.000	0.000	0.000
422	A	475	GLN	0	-0.022	-0.039	30.871	0.009	0.009	0.000	0.000	0.000	0.000
423	A	476	ALA	0	-0.016	0.000	32.136	0.012	0.012	0.000	0.000	0.000	0.000
424	A	477	ARG	1	0.711	0.867	28.354	0.190	0.190	0.000	0.000	0.000	0.000
425	A	478	THR	0	0.005	-0.003	26.830	0.003	0.003	0.000	0.000	0.000	0.000
426	A	479	GLY	0	0.006	0.003	24.653	0.001	0.001	0.000	0.000	0.000	0.000
427	A	480	LEU	0	-0.011	0.000	22.481	0.013	0.013	0.000	0.000	0.000	0.000
428	A	481	LEU	0	-0.030	0.012	15.393	-0.018	-0.018	0.000	0.000	0.000	0.000
429	A	482	LEU	0	-0.004	-0.003	19.764	0.024	0.024	0.000	0.000	0.000	0.000
430	A	483	ALA	0	0.022	0.002	15.319	-0.032	-0.032	0.000	0.000	0.000	0.000
431	A	484	VAL	0	-0.004	-0.004	16.508	0.064	0.064	0.000	0.000	0.000	0.000
432	A	485	ASN	0	-0.034	-0.025	11.510	-0.152	-0.152	0.000	0.000	0.000	0.000
433	A	486	ARG	1	0.789	0.870	14.524	0.782	0.782	0.000	0.000	0.000	0.000
434	A	487	ASP	-1	-0.751	-0.834	13.133	-0.966	-0.966	0.000	0.000	0.000	0.000
435	A	488	ALA	0	0.038	0.013	15.423	0.028	0.028	0.000	0.000	0.000	0.000
436	A	489	ASN	0	-0.086	-0.050	15.587	0.132	0.132	0.000	0.000	0.000	0.000
437	A	490	THR	0	-0.079	-0.055	10.523	-0.006	-0.006	0.000	0.000	0.000	0.000
438	A	491	PRO	0	-0.010	-0.013	7.616	-0.056	-0.056	0.000	0.000	0.000	0.000
439	A	492	HIS	1	0.782	0.870	6.604	2.181	2.181	0.000	0.000	0.000	0.000
440	A	493	THR	0	-0.035	-0.022	2.393	-2.064	-0.997	0.371	-0.568	-0.869	-0.005
441	A	494	LEU	0	0.046	0.012	5.345	-0.392	-0.410	-0.001	-0.003	0.023	0.000
442	A	495	THR	0	-0.013	-0.010	7.273	0.153	0.153	0.000	0.000	0.000	0.000
443	A	496	ILE	0	-0.013	-0.022	9.118	0.112	0.112	0.000	0.000	0.000	0.000
444	A	497	ASP	-1	-0.836	-0.923	12.679	-0.466	-0.466	0.000	0.000	0.000	0.000
445	A	498	LEU	0	0.018	-0.002	14.774	0.018	0.018	0.000	0.000	0.000	0.000
446	A	499	SER	0	-0.059	-0.022	17.898	0.081	0.081	0.000	0.000	0.000	0.000
447	A	500	GLY	0	0.027	0.009	19.897	-0.036	-0.036	0.000	0.000	0.000	0.000
448	A	501	LEU	0	-0.010	0.004	22.007	0.021	0.021	0.000	0.000	0.000	0.000
449	A	502	PRO	0	0.006	0.013	24.721	0.019	0.019	0.000	0.000	0.000	0.000
450	A	503	GLY	0	0.011	-0.024	28.148	0.003	0.003	0.000	0.000	0.000	0.000
451	A	504	LEU	0	-0.029	-0.004	30.903	0.005	0.005	0.000	0.000	0.000	0.000
452	A	505	PRO	0	-0.081	-0.034	32.406	0.007	0.007	0.000	0.000	0.000	0.000
453	A	506	GLY	0	-0.015	-0.003	30.399	0.009	0.009	0.000	0.000	0.000	0.000
454	A	507	LEU	0	0.055	0.037	22.288	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	508	GLY	0	-0.020	-0.026	24.813	0.026	0.026	0.000	0.000	0.000	0.000
456	A	509	THR	0	-0.047	-0.028	20.135	-0.033	-0.033	0.000	0.000	0.000	0.000
457	A	510	LEU	0	-0.042	-0.042	19.996	0.020	0.020	0.000	0.000	0.000	0.000
458	A	511	ALA	0	0.025	0.040	19.579	-0.009	-0.009	0.000	0.000	0.000	0.000
459	A	512	LEU	0	0.041	0.011	15.783	-0.034	-0.034	0.000	0.000	0.000	0.000
460	A	513	GLY	0	-0.025	-0.021	20.137	0.040	0.040	0.000	0.000	0.000	0.000
461	A	514	LYS	1	0.786	0.868	20.742	0.215	0.215	0.000	0.000	0.000	0.000
462	A	515	ALA	0	0.028	0.014	16.829	-0.036	-0.036	0.000	0.000	0.000	0.000
463	A	516	GLN	0	-0.040	-0.027	18.739	0.069	0.069	0.000	0.000	0.000	0.000
464	A	517	LEU	0	0.003	-0.007	13.365	-0.082	-0.082	0.000	0.000	0.000	0.000
465	A	518	LEU	0	-0.010	-0.001	17.187	0.062	0.062	0.000	0.000	0.000	0.000
466	A	519	HIS	0	0.014	-0.013	15.485	-0.098	-0.098	0.000	0.000	0.000	0.000
467	A	520	GLU	-1	-0.857	-0.923	17.914	-0.093	-0.093	0.000	0.000	0.000	0.000
468	A	521	ASP	-1	-0.888	-0.939	17.241	-0.147	-0.147	0.000	0.000	0.000	0.000
469	A	522	ASP	-1	-0.806	-0.889	18.751	-0.166	-0.166	0.000	0.000	0.000	0.000
470	A	523	PRO	0	0.045	0.021	20.412	0.006	0.006	0.000	0.000	0.000	0.000
471	A	524	TYR	0	-0.047	-0.055	22.156	-0.004	-0.004	0.000	0.000	0.000	0.000
472	A	525	ARG	1	0.813	0.915	23.906	0.125	0.125	0.000	0.000	0.000	0.000
473	A	526	THR	0	0.027	0.009	26.446	-0.016	-0.016	0.000	0.000	0.000	0.000
474	A	527	ASN	0	-0.038	0.001	28.421	0.014	0.014	0.000	0.000	0.000	0.000
475	A	528	THR	0	-0.003	-0.016	30.915	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	529	ALA	0	0.059	0.023	34.629	0.002	0.002	0.000	0.000	0.000	0.000
477	A	530	GLU	-1	-0.997	-0.995	36.355	-0.048	-0.048	0.000	0.000	0.000	0.000
478	A	531	ALA	0	-0.037	-0.018	32.546	0.007	0.007	0.000	0.000	0.000	0.000
479	A	532	PRO	0	0.017	0.006	32.481	-0.009	-0.009	0.000	0.000	0.000	0.000
480	A	533	GLU	-1	-0.933	-0.977	29.611	-0.101	-0.101	0.000	0.000	0.000	0.000
481	A	534	ALA	0	-0.072	-0.016	28.393	0.006	0.006	0.000	0.000	0.000	0.000
482	A	535	VAL	0	-0.021	-0.015	23.303	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	536	THR	0	0.026	0.013	24.218	-0.005	-0.005	0.000	0.000	0.000	0.000
484	A	537	PRO	0	-0.018	0.000	21.289	-0.007	-0.007	0.000	0.000	0.000	0.000
485	A	538	GLN	0	-0.017	-0.004	18.508	0.056	0.056	0.000	0.000	0.000	0.000
486	A	539	PRO	0	-0.023	-0.021	18.751	-0.043	-0.043	0.000	0.000	0.000	0.000
487	A	540	LEU	0	-0.017	-0.011	12.028	0.012	0.012	0.000	0.000	0.000	0.000
488	A	541	ASP	-1	-0.958	-0.978	10.852	0.239	0.239	0.000	0.000	0.000	0.000
489	A	542	ILE	0	-0.026	-0.004	11.054	-0.143	-0.143	0.000	0.000	0.000	0.000
490	A	543	ALA	0	-0.009	-0.013	9.325	0.140	0.140	0.000	0.000	0.000	0.000
491	A	544	MET	0	-0.062	-0.015	10.432	-0.072	-0.072	0.000	0.000	0.000	0.000
492	A	545	ASN	0	0.002	-0.016	8.784	0.042	0.042	0.000	0.000	0.000	0.000
493	A	546	ALA	0	-0.003	-0.005	12.398	0.000	0.000	0.000	0.000	0.000	0.000
494	A	547	THR	0	-0.100	-0.069	14.277	0.050	0.050	0.000	0.000	0.000	0.000
495	A	548	GLY	0	0.001	0.060	14.005	-0.054	-0.054	0.000	0.000	0.000	0.000
496	A	549	THR	0	-0.020	-0.027	11.156	0.069	0.069	0.000	0.000	0.000	0.000
497	A	550	CYS	0	0.014	0.002	11.659	0.146	0.146	0.000	0.000	0.000	0.000
498	A	551	THR	0	-0.052	-0.021	6.163	-0.267	-0.267	0.000	0.000	0.000	0.000
499	A	552	ALA	0	0.074	0.032	8.094	0.449	0.449	0.000	0.000	0.000	0.000
500	A	553	THR	0	0.000	0.009	5.561	-0.994	-0.994	0.000	0.000	0.000	0.000
501	A	554	LEU	0	0.004	0.003	7.303	0.434	0.434	0.000	0.000	0.000	0.000
502	A	555	PRO	0	0.014	0.014	9.556	-0.270	-0.270	0.000	0.000	0.000	0.000
503	A	556	ALA	0	-0.011	0.003	11.196	-0.042	-0.042	0.000	0.000	0.000	0.000
504	A	557	ILE	0	0.013	0.014	13.600	0.108	0.108	0.000	0.000	0.000	0.000
505	A	558	SER	0	-0.031	-0.017	13.385	0.051	0.051	0.000	0.000	0.000	0.000
506	A	559	TRP	0	0.050	0.032	16.179	-0.070	-0.070	0.000	0.000	0.000	0.000
507	A	560	ILE	0	0.001	0.001	13.247	0.032	0.032	0.000	0.000	0.000	0.000
508	A	561	SER	0	0.026	0.015	16.963	0.010	0.010	0.000	0.000	0.000	0.000
509	A	562	VAL	0	-0.003	0.009	16.176	0.030	0.030	0.000	0.000	0.000	0.000
510	A	563	GLU	-1	-0.781	-0.868	19.066	-0.224	-0.224	0.000	0.000	0.000	0.000
511	A	564	PHE	0	-0.011	-0.001	20.138	0.006	0.006	0.000	0.000	0.000	0.000
512	A	565	HIS	0	0.017	0.024	22.242	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:THR)