FMO DATABASE

FMODB ID: ZYM3N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-10296792.681489
FMO2-HF: Nuclear repulsion	10097426.11191
FMO2-HF: Total energy	-199366.569579
FMO2-MP2: Total energy	-199941.355092

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.
-10.459	-8.007	0.159	-1.069	-1.542	-0.002

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 : -0.029 / q_NPA : -0.028

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	-0.788	-0.846	3.911	-6.208	-4.824	-0.008	-0.548	-0.828	0.002
4	A	45	ALA	0	0.013	0.011	5.523	1.682	1.682	0.000	0.000	0.000	0.000
5	A	46	SER	0	-0.105	-0.057	8.478	-0.269	-0.269	0.000	0.000	0.000	0.000
6	A	47	ILE	0	0.039	0.024	11.146	0.172	0.172	0.000	0.000	0.000	0.000
7	A	48	ALA	0	0.014	0.015	14.409	0.024	0.024	0.000	0.000	0.000	0.000
8	A	49	LEU	0	0.011	-0.007	16.440	0.031	0.031	0.000	0.000	0.000	0.000
9	A	50	ASN	0	-0.005	-0.017	19.365	0.032	0.032	0.000	0.000	0.000	0.000
10	A	51	ALA	0	-0.040	-0.037	21.172	0.003	0.003	0.000	0.000	0.000	0.000
11	A	52	ASP	-1	-0.883	-0.916	20.583	-0.510	-0.510	0.000	0.000	0.000	0.000
12	A	53	ALA	0	-0.051	0.003	21.240	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	54	THR	0	-0.008	-0.008	23.036	0.038	0.038	0.000	0.000	0.000	0.000
14	A	55	PRO	0	-0.060	-0.029	26.506	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	56	VAL	0	-0.017	0.000	27.655	0.000	0.000	0.000	0.000	0.000	0.000
16	A	57	ALA	0	0.026	0.002	30.432	0.020	0.020	0.000	0.000	0.000	0.000
17	A	58	ASP	-1	-0.901	-0.922	31.766	-0.204	-0.204	0.000	0.000	0.000	0.000
18	A	59	VAL	0	0.031	0.010	29.873	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	60	PRO	0	0.003	0.027	32.828	0.015	0.015	0.000	0.000	0.000	0.000
20	A	61	PRO	0	0.041	-0.005	35.358	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	62	ARG	1	0.756	0.831	36.546	0.135	0.135	0.000	0.000	0.000	0.000
22	A	63	LEU	0	-0.037	-0.005	30.699	0.001	0.001	0.000	0.000	0.000	0.000
23	A	64	PHE	0	-0.004	-0.008	29.831	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	65	GLY	0	0.081	0.059	34.367	0.011	0.011	0.000	0.000	0.000	0.000
25	A	66	SER	0	-0.069	-0.053	36.265	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	67	PHE	0	-0.017	-0.016	38.510	0.005	0.005	0.000	0.000	0.000	0.000
27	A	68	VAL	0	0.005	-0.005	41.471	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	69	GLU	-1	-0.765	-0.878	44.319	-0.107	-0.107	0.000	0.000	0.000	0.000
29	A	70	HIS	1	0.776	0.861	46.650	0.084	0.084	0.000	0.000	0.000	0.000
30	A	71	LEU	0	-0.014	0.004	44.128	0.004	0.004	0.000	0.000	0.000	0.000
31	A	72	GLY	0	0.021	-0.010	46.714	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	73	ARG	1	0.746	0.839	42.964	0.089	0.089	0.000	0.000	0.000	0.000
33	A	74	CYS	0	-0.005	0.034	43.446	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	75	VAL	0	0.027	0.009	44.943	0.001	0.001	0.000	0.000	0.000	0.000
35	A	76	TYR	0	-0.052	-0.059	48.089	0.003	0.003	0.000	0.000	0.000	0.000
36	A	77	GLY	0	0.005	-0.011	48.505	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	78	GLY	0	0.041	0.026	44.761	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	79	ILE	0	-0.023	-0.011	44.029	0.002	0.002	0.000	0.000	0.000	0.000
39	A	80	TYR	0	-0.074	-0.070	46.203	0.004	0.004	0.000	0.000	0.000	0.000
40	A	81	GLU	-1	-0.783	-0.901	48.540	-0.064	-0.064	0.000	0.000	0.000	0.000
41	A	82	PRO	0	0.027	0.012	51.303	0.002	0.002	0.000	0.000	0.000	0.000
42	A	83	SER	0	-0.026	0.000	52.953	0.002	0.002	0.000	0.000	0.000	0.000
43	A	84	HIS	0	-0.001	0.024	46.085	0.004	0.004	0.000	0.000	0.000	0.000
44	A	85	PRO	0	-0.040	-0.029	49.280	0.001	0.001	0.000	0.000	0.000	0.000
45	A	86	THR	0	-0.050	-0.033	46.023	0.000	0.000	0.000	0.000	0.000	0.000
46	A	87	ALA	0	0.008	0.016	49.183	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	88	ASP	-1	-0.727	-0.851	50.769	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	89	GLU	-1	-0.892	-0.942	52.644	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	90	ASN	0	-0.092	-0.054	53.734	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	91	GLY	0	0.038	0.017	53.825	0.000	0.000	0.000	0.000	0.000	0.000
51	A	92	PHE	0	-0.005	-0.017	48.671	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	93	ARG	1	0.765	0.846	44.049	0.076	0.076	0.000	0.000	0.000	0.000
53	A	94	GLN	0	-0.005	-0.020	44.748	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	95	ASP	-1	-0.794	-0.896	42.310	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	96	VAL	0	0.014	0.008	41.089	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	97	LEU	0	-0.008	0.006	41.040	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	98	ASP	-1	-0.821	-0.901	40.270	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	99	LEU	0	-0.004	0.006	35.475	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	100	VAL	0	0.009	-0.002	36.516	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	101	LYS	1	0.873	0.931	37.523	0.080	0.080	0.000	0.000	0.000	0.000
61	A	102	GLU	-1	-0.906	-0.925	33.038	-0.124	-0.124	0.000	0.000	0.000	0.000
62	A	103	LEU	0	-0.053	-0.026	31.959	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	104	GLY	0	0.020	-0.009	33.302	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	105	VAL	0	-0.046	-0.017	35.076	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	106	THR	0	-0.022	-0.024	36.548	0.010	0.010	0.000	0.000	0.000	0.000
66	A	107	CYS	0	-0.060	-0.038	39.114	0.009	0.009	0.000	0.000	0.000	0.000
67	A	108	VAL	0	-0.015	-0.007	40.453	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	109	ARG	1	0.803	0.912	42.441	0.143	0.143	0.000	0.000	0.000	0.000
69	A	110	TYR	0	0.041	0.031	44.394	0.002	0.002	0.000	0.000	0.000	0.000
70	A	111	PRO	0	0.002	0.004	47.706	0.000	0.000	0.000	0.000	0.000	0.000
71	A	112	GLY	0	-0.014	-0.033	47.496	0.002	0.002	0.000	0.000	0.000	0.000
72	A	113	GLY	0	0.051	0.044	46.282	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	114	ASN	0	0.036	-0.001	46.250	0.004	0.004	0.000	0.000	0.000	0.000
74	A	115	PHE	0	0.004	0.010	49.458	0.004	0.004	0.000	0.000	0.000	0.000
75	A	116	VAL	0	-0.007	-0.001	50.773	0.005	0.005	0.000	0.000	0.000	0.000
76	A	117	SER	0	-0.014	-0.028	51.906	0.003	0.003	0.000	0.000	0.000	0.000
77	A	118	ASN	0	-0.093	-0.069	54.515	0.006	0.006	0.000	0.000	0.000	0.000
78	A	119	TYR	0	-0.012	0.018	55.441	0.003	0.003	0.000	0.000	0.000	0.000
79	A	120	ASN	0	-0.047	-0.039	57.497	0.000	0.000	0.000	0.000	0.000	0.000
80	A	121	TRP	0	0.068	0.049	57.660	0.001	0.001	0.000	0.000	0.000	0.000
81	A	122	GLU	-1	-0.739	-0.837	58.855	-0.064	-0.064	0.000	0.000	0.000	0.000
82	A	123	ASP	-1	-0.814	-0.874	60.532	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	124	GLY	0	0.008	0.003	58.298	0.001	0.001	0.000	0.000	0.000	0.000
84	A	125	ILE	0	-0.037	-0.001	58.548	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	126	GLY	0	0.037	0.030	61.147	0.002	0.002	0.000	0.000	0.000	0.000
86	A	127	PRO	0	-0.040	-0.032	62.357	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	128	ARG	1	0.852	0.910	56.096	0.060	0.060	0.000	0.000	0.000	0.000
88	A	129	GLU	-1	-0.943	-0.967	62.763	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	130	ASN	0	-0.086	-0.044	66.051	0.002	0.002	0.000	0.000	0.000	0.000
90	A	131	ARG	1	0.737	0.863	57.894	0.061	0.061	0.000	0.000	0.000	0.000
91	A	132	PRO	0	-0.061	-0.009	63.786	0.001	0.001	0.000	0.000	0.000	0.000
92	A	133	MET	0	0.074	0.048	61.118	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	134	ARG	1	0.757	0.842	59.997	0.059	0.059	0.000	0.000	0.000	0.000
94	A	135	ARG	1	0.846	0.944	59.049	0.060	0.060	0.000	0.000	0.000	0.000
95	A	136	ASP	-1	-0.734	-0.866	53.052	-0.084	-0.084	0.000	0.000	0.000	0.000
96	A	137	LEU	0	-0.044	-0.046	55.987	0.001	0.001	0.000	0.000	0.000	0.000
97	A	138	ALA	0	-0.045	0.004	51.033	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	139	TRP	0	-0.010	-0.024	45.102	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	140	HIS	0	-0.052	-0.007	51.449	0.000	0.000	0.000	0.000	0.000	0.000
100	A	141	CYS	0	-0.001	-0.004	52.530	0.001	0.001	0.000	0.000	0.000	0.000
101	A	142	THR	0	-0.090	-0.072	55.224	0.003	0.003	0.000	0.000	0.000	0.000
102	A	143	GLU	-1	-0.719	-0.818	54.490	-0.075	-0.075	0.000	0.000	0.000	0.000
103	A	144	THR	0	-0.039	-0.074	57.059	0.002	0.002	0.000	0.000	0.000	0.000
104	A	145	ASN	0	0.015	0.008	57.276	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	146	GLU	-1	-0.829	-0.852	56.397	-0.059	-0.059	0.000	0.000	0.000	0.000
106	A	147	MET	0	-0.022	0.007	50.262	0.001	0.001	0.000	0.000	0.000	0.000
107	A	148	GLY	0	0.050	0.014	54.472	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	149	ILE	0	0.008	0.008	52.972	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	150	ASP	-1	-0.731	-0.849	54.332	-0.065	-0.065	0.000	0.000	0.000	0.000
110	A	151	ASP	-1	-0.779	-0.874	54.569	-0.064	-0.064	0.000	0.000	0.000	0.000
111	A	152	PHE	0	0.060	0.028	45.697	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	153	TYR	0	0.002	-0.014	49.992	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	154	ARG	1	0.827	0.907	51.346	0.060	0.060	0.000	0.000	0.000	0.000
114	A	155	TRP	0	-0.002	-0.001	42.827	0.000	0.000	0.000	0.000	0.000	0.000
115	A	156	SER	0	0.004	-0.018	46.711	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	157	GLN	0	-0.021	-0.022	46.911	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	158	LYS	1	0.718	0.857	48.057	0.065	0.065	0.000	0.000	0.000	0.000
118	A	159	ALA	0	-0.043	-0.016	43.291	0.000	0.000	0.000	0.000	0.000	0.000
119	A	160	GLY	0	-0.038	-0.009	42.755	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	161	THR	0	-0.051	-0.014	41.410	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	162	GLU	-1	-0.765	-0.857	43.397	-0.123	-0.123	0.000	0.000	0.000	0.000
122	A	163	ILE	0	-0.009	-0.009	44.731	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	164	MET	0	0.003	-0.007	42.665	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	165	LEU	0	-0.009	0.002	46.610	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	166	ALA	0	0.015	0.024	48.619	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	167	VAL	0	0.011	0.002	50.521	0.005	0.005	0.000	0.000	0.000	0.000
127	A	168	ASN	0	-0.021	-0.035	53.908	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	169	MET	0	-0.065	-0.020	54.517	0.003	0.003	0.000	0.000	0.000	0.000
129	A	170	GLY	0	0.038	0.033	56.483	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	171	THR	0	-0.028	-0.020	57.239	0.002	0.002	0.000	0.000	0.000	0.000
131	A	172	ARG	1	0.682	0.806	59.713	0.070	0.070	0.000	0.000	0.000	0.000
132	A	173	GLY	0	0.124	0.050	59.300	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	174	LEU	0	-0.035	-0.025	60.146	0.003	0.003	0.000	0.000	0.000	0.000
134	A	175	LYS	1	0.806	0.898	61.411	0.059	0.059	0.000	0.000	0.000	0.000
135	A	176	ALA	0	0.030	0.019	60.797	0.001	0.001	0.000	0.000	0.000	0.000
136	A	177	ALA	0	0.082	0.042	57.397	0.000	0.000	0.000	0.000	0.000	0.000
137	A	178	LEU	0	-0.022	-0.010	59.067	0.000	0.000	0.000	0.000	0.000	0.000
138	A	179	ASP	-1	-0.803	-0.884	61.590	-0.061	-0.061	0.000	0.000	0.000	0.000
139	A	180	GLU	-1	-0.861	-0.938	56.082	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	181	LEU	0	0.009	0.003	56.547	0.000	0.000	0.000	0.000	0.000	0.000
141	A	182	GLU	-1	-0.812	-0.894	59.050	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	183	TYR	0	-0.025	-0.044	59.306	0.002	0.002	0.000	0.000	0.000	0.000
143	A	184	VAL	0	-0.002	0.007	55.517	0.001	0.001	0.000	0.000	0.000	0.000
144	A	185	ASN	0	0.002	-0.010	54.568	0.000	0.000	0.000	0.000	0.000	0.000
145	A	186	GLY	0	0.008	0.022	58.571	0.001	0.001	0.000	0.000	0.000	0.000
146	A	187	ALA	0	0.006	0.001	62.388	0.000	0.000	0.000	0.000	0.000	0.000
147	A	188	PRO	0	0.004	-0.007	64.078	0.001	0.001	0.000	0.000	0.000	0.000
148	A	189	GLY	0	-0.055	-0.023	67.079	0.000	0.000	0.000	0.000	0.000	0.000
149	A	190	THR	0	-0.084	-0.071	67.093	0.001	0.001	0.000	0.000	0.000	0.000
150	A	191	ALA	0	0.012	-0.001	68.612	0.000	0.000	0.000	0.000	0.000	0.000
151	A	192	TRP	0	-0.059	-0.024	64.503	0.001	0.001	0.000	0.000	0.000	0.000
152	A	193	ALA	0	0.036	0.031	64.008	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	194	ASP	-1	-0.827	-0.926	65.004	-0.050	-0.050	0.000	0.000	0.000	0.000
154	A	195	GLN	0	-0.112	-0.064	66.226	0.001	0.001	0.000	0.000	0.000	0.000
155	A	196	ARG	1	0.815	0.907	59.168	0.065	0.065	0.000	0.000	0.000	0.000
156	A	197	VAL	0	0.021	0.013	63.290	0.001	0.001	0.000	0.000	0.000	0.000
157	A	198	ALA	0	-0.079	-0.037	65.268	0.001	0.001	0.000	0.000	0.000	0.000
158	A	199	ASN	0	-0.044	-0.029	62.614	0.003	0.003	0.000	0.000	0.000	0.000
159	A	200	GLY	0	-0.032	-0.003	62.498	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	201	ILE	0	-0.040	-0.019	57.339	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	202	GLU	-1	-0.974	-0.975	60.871	-0.050	-0.050	0.000	0.000	0.000	0.000
162	A	203	GLU	-1	-0.820	-0.888	56.918	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	204	PRO	0	-0.045	-0.022	57.858	0.000	0.000	0.000	0.000	0.000	0.000
164	A	205	MET	0	-0.036	-0.016	54.296	0.000	0.000	0.000	0.000	0.000	0.000
165	A	206	ASP	-1	-0.915	-0.951	52.833	-0.082	-0.082	0.000	0.000	0.000	0.000
166	A	207	ILE	0	0.007	0.007	50.387	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	208	LYS	1	0.905	0.956	47.513	0.114	0.114	0.000	0.000	0.000	0.000
168	A	209	MET	0	-0.024	-0.007	42.758	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	210	TRP	0	0.002	-0.012	48.256	0.003	0.003	0.000	0.000	0.000	0.000
170	A	211	CYS	0	-0.011	-0.004	45.955	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	212	ILE	0	0.038	0.017	49.186	0.006	0.006	0.000	0.000	0.000	0.000
172	A	213	GLY	0	-0.024	-0.014	52.081	0.000	0.000	0.000	0.000	0.000	0.000
173	A	214	ASN	0	0.035	-0.008	46.998	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	215	GLU	-1	-0.754	-0.878	44.458	-0.129	-0.129	0.000	0.000	0.000	0.000
175	A	216	MET	0	-0.075	-0.022	47.777	0.002	0.002	0.000	0.000	0.000	0.000
176	A	217	ASP	-1	-0.729	-0.842	46.470	-0.129	-0.129	0.000	0.000	0.000	0.000
177	A	218	GLY	0	0.062	0.031	48.460	0.001	0.001	0.000	0.000	0.000	0.000
178	A	219	PRO	0	-0.059	-0.044	49.054	0.004	0.004	0.000	0.000	0.000	0.000
179	A	220	TRP	0	-0.001	0.008	45.245	0.005	0.005	0.000	0.000	0.000	0.000
180	A	221	GLN	0	-0.031	0.005	48.713	0.006	0.006	0.000	0.000	0.000	0.000
181	A	222	VAL	0	-0.009	-0.014	52.170	0.004	0.004	0.000	0.000	0.000	0.000
182	A	223	GLY	0	0.032	0.007	55.550	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	224	HIS	0	-0.060	-0.023	53.274	0.001	0.001	0.000	0.000	0.000	0.000
184	A	225	MET	0	-0.067	-0.017	54.027	0.003	0.003	0.000	0.000	0.000	0.000
185	A	226	SER	0	-0.022	-0.050	53.890	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	227	PRO	0	0.028	-0.013	51.465	0.000	0.000	0.000	0.000	0.000	0.000
187	A	228	GLU	-1	-0.967	-0.972	53.442	-0.085	-0.085	0.000	0.000	0.000	0.000
188	A	229	GLU	-1	-0.843	-0.881	56.916	-0.083	-0.083	0.000	0.000	0.000	0.000
189	A	230	TYR	0	0.025	-0.006	50.025	0.001	0.001	0.000	0.000	0.000	0.000
190	A	231	ALA	0	0.015	0.018	54.038	0.000	0.000	0.000	0.000	0.000	0.000
191	A	232	GLY	0	-0.024	-0.012	55.112	0.001	0.001	0.000	0.000	0.000	0.000
192	A	233	ALA	0	-0.001	-0.001	57.072	0.003	0.003	0.000	0.000	0.000	0.000
193	A	234	VAL	0	0.031	0.005	52.171	0.002	0.002	0.000	0.000	0.000	0.000
194	A	235	ASP	-1	-0.796	-0.883	55.478	-0.084	-0.084	0.000	0.000	0.000	0.000
195	A	236	LYS	1	0.775	0.878	57.494	0.081	0.081	0.000	0.000	0.000	0.000
196	A	237	VAL	0	0.007	-0.004	56.504	0.003	0.003	0.000	0.000	0.000	0.000
197	A	238	ALA	0	0.064	0.031	54.357	0.001	0.001	0.000	0.000	0.000	0.000
198	A	239	HIS	0	-0.014	-0.002	55.998	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	240	ALA	0	-0.035	-0.024	59.096	0.002	0.002	0.000	0.000	0.000	0.000
200	A	241	MET	0	0.000	0.002	54.412	0.002	0.002	0.000	0.000	0.000	0.000
201	A	242	LYS	1	0.808	0.894	51.532	0.105	0.105	0.000	0.000	0.000	0.000
202	A	243	LEU	0	-0.095	-0.041	57.621	0.002	0.002	0.000	0.000	0.000	0.000
203	A	244	ALA	0	-0.064	-0.026	60.386	0.003	0.003	0.000	0.000	0.000	0.000
204	A	245	GLU	-1	-0.846	-0.925	55.980	-0.079	-0.079	0.000	0.000	0.000	0.000
205	A	246	SER	0	-0.034	-0.010	56.479	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	247	GLY	0	-0.035	-0.029	53.397	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	248	LEU	0	-0.038	-0.020	51.928	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	249	GLU	-1	-0.804	-0.868	45.507	-0.130	-0.130	0.000	0.000	0.000	0.000
209	A	250	LEU	0	-0.023	-0.015	48.888	0.000	0.000	0.000	0.000	0.000	0.000
210	A	251	VAL	0	0.032	0.005	44.714	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	252	ALA	0	-0.001	0.002	47.474	0.006	0.006	0.000	0.000	0.000	0.000
212	A	253	CYS	0	0.000	0.009	46.257	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	254	GLY	0	0.035	0.020	43.871	0.003	0.003	0.000	0.000	0.000	0.000
214	A	255	SER	0	-0.072	-0.074	43.173	0.006	0.006	0.000	0.000	0.000	0.000
215	A	256	SER	0	-0.053	-0.072	42.732	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	257	GLY	0	0.020	0.016	39.773	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	258	ALA	0	-0.019	-0.009	36.973	0.007	0.007	0.000	0.000	0.000	0.000
218	A	259	TYR	0	-0.054	-0.028	38.727	0.003	0.003	0.000	0.000	0.000	0.000
219	A	260	MET	0	-0.032	0.015	40.672	0.008	0.008	0.000	0.000	0.000	0.000
220	A	261	PRO	0	-0.020	-0.023	44.225	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	262	THR	0	0.033	0.021	46.661	0.001	0.001	0.000	0.000	0.000	0.000
222	A	263	PHE	0	0.016	0.037	38.808	0.000	0.000	0.000	0.000	0.000	0.000
223	A	264	GLY	0	0.033	0.028	43.754	0.000	0.000	0.000	0.000	0.000	0.000
224	A	265	THR	0	-0.126	-0.099	44.282	0.006	0.006	0.000	0.000	0.000	0.000
225	A	266	TRP	0	-0.009	0.000	46.716	0.007	0.007	0.000	0.000	0.000	0.000
226	A	267	GLU	-1	-0.693	-0.831	43.344	-0.147	-0.147	0.000	0.000	0.000	0.000
227	A	268	LYS	1	0.891	0.962	44.548	0.154	0.154	0.000	0.000	0.000	0.000
228	A	269	THR	0	-0.049	-0.021	48.459	0.006	0.006	0.000	0.000	0.000	0.000
229	A	270	VAL	0	-0.004	-0.016	49.766	0.005	0.005	0.000	0.000	0.000	0.000
230	A	271	LEU	0	-0.001	0.002	45.303	0.004	0.004	0.000	0.000	0.000	0.000
231	A	272	THR	0	-0.028	-0.032	49.973	0.002	0.002	0.000	0.000	0.000	0.000
232	A	273	LYS	1	0.806	0.903	52.133	0.093	0.093	0.000	0.000	0.000	0.000
233	A	274	ALA	0	0.014	0.002	53.332	0.005	0.005	0.000	0.000	0.000	0.000
234	A	275	TYR	0	-0.004	-0.003	48.521	0.002	0.002	0.000	0.000	0.000	0.000
235	A	276	GLU	-1	-0.870	-0.946	51.856	-0.105	-0.105	0.000	0.000	0.000	0.000
236	A	277	ASN	0	-0.055	-0.024	53.950	0.001	0.001	0.000	0.000	0.000	0.000
237	A	278	LEU	0	0.009	0.023	49.446	0.000	0.000	0.000	0.000	0.000	0.000
238	A	279	ASP	-1	-0.800	-0.880	47.371	-0.113	-0.113	0.000	0.000	0.000	0.000
239	A	280	PHE	0	-0.012	-0.011	40.616	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	281	VAL	0	-0.031	-0.006	41.782	0.008	0.008	0.000	0.000	0.000	0.000
241	A	282	SER	0	-0.056	-0.050	42.030	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	283	CYS	0	-0.059	-0.023	37.227	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	284	HIS	1	0.840	0.928	38.594	0.150	0.150	0.000	0.000	0.000	0.000
244	A	285	ALA	0	-0.006	-0.012	34.114	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	286	TYR	0	-0.021	-0.023	34.105	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	287	TYR	0	-0.056	-0.046	29.814	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	288	PHE	0	0.018	-0.020	30.464	0.010	0.010	0.000	0.000	0.000	0.000
248	A	289	ASP	-1	-0.700	-0.832	27.790	-0.245	-0.245	0.000	0.000	0.000	0.000
249	A	290	ARG	1	0.952	0.953	29.560	0.229	0.229	0.000	0.000	0.000	0.000
250	A	291	GLY	0	-0.009	-0.004	30.908	0.016	0.016	0.000	0.000	0.000	0.000
251	A	292	HIS	0	-0.030	-0.024	30.547	0.012	0.012	0.000	0.000	0.000	0.000
252	A	293	LYS	1	0.847	0.919	31.603	0.142	0.142	0.000	0.000	0.000	0.000
253	A	294	THR	0	-0.089	-0.049	32.094	0.016	0.016	0.000	0.000	0.000	0.000
254	A	295	ARG	1	0.791	0.881	26.093	0.160	0.160	0.000	0.000	0.000	0.000
255	A	296	ALA	0	0.001	0.009	27.555	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	297	ALA	0	0.042	0.015	23.265	-0.014	-0.014	0.000	0.000	0.000	0.000
257	A	298	ALA	0	0.018	0.018	24.219	-0.030	-0.030	0.000	0.000	0.000	0.000
258	A	299	SER	0	0.006	0.003	26.085	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	300	MET	0	0.010	0.023	22.732	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	301	GLN	0	-0.011	-0.019	19.258	-0.059	-0.059	0.000	0.000	0.000	0.000
261	A	302	ASP	-1	-0.800	-0.896	22.982	-0.360	-0.360	0.000	0.000	0.000	0.000
262	A	303	PHE	0	-0.035	-0.003	25.883	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	304	LEU	0	0.022	0.009	19.769	0.000	0.000	0.000	0.000	0.000	0.000
264	A	305	ALA	0	0.013	0.016	21.834	-0.045	-0.045	0.000	0.000	0.000	0.000
265	A	306	SER	0	-0.018	-0.032	23.352	0.020	0.020	0.000	0.000	0.000	0.000
266	A	307	SER	0	0.016	0.010	23.269	0.008	0.008	0.000	0.000	0.000	0.000
267	A	308	GLU	-1	-0.776	-0.868	22.517	-0.565	-0.565	0.000	0.000	0.000	0.000
268	A	309	ASP	-1	-0.888	-0.922	26.356	-0.248	-0.248	0.000	0.000	0.000	0.000
269	A	310	MET	0	0.008	0.024	28.756	0.009	0.009	0.000	0.000	0.000	0.000
270	A	311	THR	0	0.027	0.014	26.901	0.014	0.014	0.000	0.000	0.000	0.000
271	A	312	LYS	1	0.938	0.975	29.567	0.265	0.265	0.000	0.000	0.000	0.000
272	A	313	PHE	0	-0.036	-0.004	32.104	0.022	0.022	0.000	0.000	0.000	0.000
273	A	314	ILE	0	0.065	0.027	30.998	0.017	0.017	0.000	0.000	0.000	0.000
274	A	315	ALA	0	0.011	0.026	33.193	0.014	0.014	0.000	0.000	0.000	0.000
275	A	316	THR	0	-0.046	-0.042	35.067	0.014	0.014	0.000	0.000	0.000	0.000
276	A	317	VAL	0	-0.019	-0.010	37.685	0.015	0.015	0.000	0.000	0.000	0.000
277	A	318	SER	0	-0.012	-0.021	36.738	0.011	0.011	0.000	0.000	0.000	0.000
278	A	319	ASP	-1	-0.882	-0.940	38.657	-0.200	-0.200	0.000	0.000	0.000	0.000
279	A	320	ALA	0	-0.086	-0.054	41.015	0.011	0.011	0.000	0.000	0.000	0.000
280	A	321	ALA	0	0.013	0.005	42.089	0.009	0.009	0.000	0.000	0.000	0.000
281	A	322	ASP	-1	-0.775	-0.857	40.888	-0.175	-0.175	0.000	0.000	0.000	0.000
282	A	323	GLN	0	0.007	-0.009	44.039	0.005	0.005	0.000	0.000	0.000	0.000
283	A	324	ALA	0	-0.021	0.002	46.704	0.007	0.007	0.000	0.000	0.000	0.000
284	A	325	ARG	1	0.780	0.863	43.463	0.160	0.160	0.000	0.000	0.000	0.000
285	A	326	GLU	-1	-0.899	-0.940	45.486	-0.143	-0.143	0.000	0.000	0.000	0.000
286	A	327	ALA	0	-0.076	-0.040	49.594	0.006	0.006	0.000	0.000	0.000	0.000
287	A	328	ASN	0	-0.089	-0.050	52.058	0.009	0.009	0.000	0.000	0.000	0.000
288	A	329	ASN	0	-0.107	-0.053	52.752	0.003	0.003	0.000	0.000	0.000	0.000
289	A	330	GLY	0	0.055	0.046	51.540	0.002	0.002	0.000	0.000	0.000	0.000
290	A	331	THR	0	-0.057	-0.051	48.247	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	332	LYS	1	0.818	0.921	47.554	0.111	0.111	0.000	0.000	0.000	0.000
292	A	333	ASP	-1	-0.822	-0.893	42.663	-0.157	-0.157	0.000	0.000	0.000	0.000
293	A	334	ILE	0	-0.039	0.003	44.290	0.001	0.001	0.000	0.000	0.000	0.000
294	A	335	ALA	0	0.043	0.035	40.741	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	336	LEU	0	0.005	-0.007	36.936	0.006	0.006	0.000	0.000	0.000	0.000
296	A	337	SER	0	0.014	-0.007	38.902	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	338	PHE	0	0.005	-0.013	33.495	0.003	0.003	0.000	0.000	0.000	0.000
298	A	339	ASP	-1	-0.773	-0.874	37.131	-0.156	-0.156	0.000	0.000	0.000	0.000
299	A	340	GLU	-1	-0.766	-0.863	38.384	-0.140	-0.140	0.000	0.000	0.000	0.000
300	A	341	TRP	0	0.019	0.010	29.227	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	342	GLY	0	0.065	0.031	31.858	0.008	0.008	0.000	0.000	0.000	0.000
302	A	343	VAL	0	-0.048	-0.020	28.620	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	344	TRP	0	0.007	0.011	31.869	0.014	0.014	0.000	0.000	0.000	0.000
304	A	345	TYR	0	-0.077	-0.057	29.325	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	346	SER	0	0.006	0.006	35.639	0.011	0.011	0.000	0.000	0.000	0.000
306	A	347	ASP	-1	-0.848	-0.919	36.659	-0.143	-0.143	0.000	0.000	0.000	0.000
307	A	348	LYS	1	0.820	0.896	35.797	0.150	0.150	0.000	0.000	0.000	0.000
308	A	349	TRP	0	-0.032	-0.011	40.446	0.007	0.007	0.000	0.000	0.000	0.000
309	A	350	ASN	0	-0.064	-0.017	43.097	0.006	0.006	0.000	0.000	0.000	0.000
310	A	351	GLU	-1	-0.886	-0.919	46.434	-0.078	-0.078	0.000	0.000	0.000	0.000
311	A	352	GLN	0	-0.063	-0.059	46.578	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	365	HIS	0	0.008	0.001	66.431	0.002	0.002	0.000	0.000	0.000	0.000
313	A	366	HIS	0	-0.096	-0.079	63.004	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	367	GLU	-1	-0.800	-0.886	59.882	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	368	PRO	0	-0.053	-0.012	61.610	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	369	TRP	0	0.014	-0.004	57.868	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	370	PRO	0	0.024	0.016	53.948	0.002	0.002	0.000	0.000	0.000	0.000
318	A	371	LYS	1	0.837	0.911	55.187	0.054	0.054	0.000	0.000	0.000	0.000
319	A	372	SER	0	0.007	0.010	50.406	0.002	0.002	0.000	0.000	0.000	0.000
320	A	373	PRO	0	-0.018	0.009	49.933	0.000	0.000	0.000	0.000	0.000	0.000
321	A	374	HIS	1	0.781	0.852	44.277	0.076	0.076	0.000	0.000	0.000	0.000
322	A	375	LEU	0	0.003	-0.005	45.101	0.001	0.001	0.000	0.000	0.000	0.000
323	A	376	LEU	0	0.041	0.015	40.631	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	377	GLU	-1	-0.732	-0.815	39.686	-0.099	-0.099	0.000	0.000	0.000	0.000
325	A	378	ASP	-1	-0.813	-0.904	34.897	-0.150	-0.150	0.000	0.000	0.000	0.000
326	A	379	ILE	0	-0.015	0.010	32.985	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	380	TYR	0	-0.059	-0.042	29.607	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	381	THR	0	-0.031	-0.043	26.756	0.000	0.000	0.000	0.000	0.000	0.000
329	A	382	ALA	0	0.028	0.021	22.198	-0.009	-0.009	0.000	0.000	0.000	0.000
330	A	383	ALA	0	0.019	0.003	22.598	-0.032	-0.032	0.000	0.000	0.000	0.000
331	A	384	ASP	-1	-0.736	-0.835	23.652	-0.256	-0.256	0.000	0.000	0.000	0.000
332	A	385	ALA	0	0.001	0.013	24.146	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	386	VAL	0	0.005	0.005	19.290	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	387	VAL	0	0.026	0.031	21.849	-0.037	-0.037	0.000	0.000	0.000	0.000
335	A	388	GLU	-1	-0.748	-0.845	24.233	-0.245	-0.245	0.000	0.000	0.000	0.000
336	A	389	GLY	0	0.000	0.004	22.606	0.005	0.005	0.000	0.000	0.000	0.000
337	A	390	SER	0	-0.049	-0.035	21.653	-0.015	-0.015	0.000	0.000	0.000	0.000
338	A	391	LEU	0	0.001	0.000	22.962	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	392	MET	0	0.007	0.013	25.815	0.010	0.010	0.000	0.000	0.000	0.000
340	A	393	ILE	0	-0.028	-0.011	19.848	0.004	0.004	0.000	0.000	0.000	0.000
341	A	394	THR	0	-0.019	-0.028	24.124	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	395	LEU	0	-0.022	-0.015	26.486	0.015	0.015	0.000	0.000	0.000	0.000
343	A	396	LEU	0	-0.009	-0.018	25.870	0.014	0.014	0.000	0.000	0.000	0.000
344	A	397	LYS	1	0.819	0.893	22.048	0.563	0.563	0.000	0.000	0.000	0.000
345	A	398	HIS	0	-0.005	0.009	27.025	0.011	0.011	0.000	0.000	0.000	0.000
346	A	399	CYS	0	-0.053	-0.021	29.988	0.025	0.025	0.000	0.000	0.000	0.000
347	A	400	ASP	-1	-0.829	-0.914	32.601	-0.242	-0.242	0.000	0.000	0.000	0.000
348	A	401	ARG	1	0.792	0.878	34.804	0.209	0.209	0.000	0.000	0.000	0.000
349	A	402	VAL	0	-0.028	-0.010	33.784	0.016	0.016	0.000	0.000	0.000	0.000
350	A	403	ARG	1	0.777	0.860	35.266	0.195	0.195	0.000	0.000	0.000	0.000
351	A	404	SER	0	0.011	-0.007	37.819	0.009	0.009	0.000	0.000	0.000	0.000
352	A	405	ALA	0	-0.018	-0.002	34.705	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	406	SER	0	-0.060	-0.029	36.679	0.010	0.010	0.000	0.000	0.000	0.000
354	A	407	ARG	1	0.772	0.862	31.701	0.199	0.199	0.000	0.000	0.000	0.000
355	A	408	ALA	0	-0.001	0.003	35.515	0.013	0.013	0.000	0.000	0.000	0.000
356	A	409	GLN	0	0.013	0.006	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	410	LEU	0	0.018	0.011	37.409	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	411	VAL	0	0.025	-0.009	38.263	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	412	ASN	0	0.001	-0.013	39.711	0.000	0.000	0.000	0.000	0.000	0.000
360	A	413	VAL	0	-0.046	-0.025	40.196	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	414	ILE	0	-0.014	-0.022	36.476	-0.005	-0.005	0.000	0.000	0.000	0.000
362	A	415	ALA	0	0.033	0.062	36.180	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	416	PRO	0	-0.007	0.001	32.281	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	417	ILE	0	-0.001	-0.002	33.614	0.003	0.003	0.000	0.000	0.000	0.000
365	A	418	MET	0	-0.016	0.022	36.315	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	419	ALA	0	0.058	0.012	38.678	0.003	0.003	0.000	0.000	0.000	0.000
367	A	420	GLU	-1	-0.796	-0.856	40.623	-0.087	-0.087	0.000	0.000	0.000	0.000
368	A	421	GLU	-1	-0.780	-0.859	44.220	-0.067	-0.067	0.000	0.000	0.000	0.000
369	A	422	HIS	0	-0.140	-0.088	48.052	0.004	0.004	0.000	0.000	0.000	0.000
370	A	423	GLY	0	-0.034	0.006	45.079	0.004	0.004	0.000	0.000	0.000	0.000
371	A	424	PRO	0	-0.021	-0.009	40.791	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	425	ALA	0	0.034	0.013	40.029	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	426	TRP	0	-0.127	-0.077	33.297	0.001	0.001	0.000	0.000	0.000	0.000
374	A	427	ARG	1	0.818	0.880	31.127	0.108	0.108	0.000	0.000	0.000	0.000
375	A	428	GLN	0	0.023	0.012	31.638	0.000	0.000	0.000	0.000	0.000	0.000
376	A	429	THR	0	-0.013	-0.035	26.178	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	430	THR	0	0.014	-0.006	26.663	-0.014	-0.014	0.000	0.000	0.000	0.000
378	A	431	PHE	0	-0.023	0.004	28.449	-0.010	-0.010	0.000	0.000	0.000	0.000
379	A	432	TYR	0	0.031	0.001	25.204	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	433	PRO	0	-0.001	-0.006	23.495	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	434	PHE	0	-0.022	0.006	25.253	-0.013	-0.013	0.000	0.000	0.000	0.000
382	A	435	ALA	0	0.051	0.029	28.766	0.000	0.000	0.000	0.000	0.000	0.000
383	A	436	GLU	-1	-0.848	-0.901	23.354	-0.236	-0.236	0.000	0.000	0.000	0.000
384	A	437	ALA	0	0.016	-0.003	26.404	0.000	0.000	0.000	0.000	0.000	0.000
385	A	438	ALA	0	0.032	0.036	27.511	0.008	0.008	0.000	0.000	0.000	0.000
386	A	439	LEU	0	-0.021	-0.003	30.097	0.013	0.013	0.000	0.000	0.000	0.000
387	A	440	HIS	1	0.786	0.898	26.582	0.219	0.219	0.000	0.000	0.000	0.000
388	A	441	ALA	0	0.018	0.024	27.305	-0.010	-0.010	0.000	0.000	0.000	0.000
389	A	442	ARG	1	0.824	0.890	28.397	0.216	0.216	0.000	0.000	0.000	0.000
390	A	443	GLY	0	0.059	0.030	29.679	-0.017	-0.017	0.000	0.000	0.000	0.000
391	A	444	GLN	0	-0.026	-0.005	29.936	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	445	ALA	0	0.045	0.026	27.257	-0.012	-0.012	0.000	0.000	0.000	0.000
393	A	446	TYR	0	-0.012	-0.020	24.256	0.023	0.023	0.000	0.000	0.000	0.000
394	A	447	ALA	0	0.070	0.037	23.167	-0.032	-0.032	0.000	0.000	0.000	0.000
395	A	448	PRO	0	-0.034	-0.017	18.390	0.015	0.015	0.000	0.000	0.000	0.000
396	A	449	ALA	0	0.035	0.018	18.070	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	450	ILE	0	-0.010	-0.004	15.396	-0.128	-0.128	0.000	0.000	0.000	0.000
398	A	451	SER	0	-0.028	-0.008	12.817	-0.026	-0.026	0.000	0.000	0.000	0.000
399	A	452	SER	0	0.021	-0.015	11.523	-0.314	-0.314	0.000	0.000	0.000	0.000
400	A	453	PRO	0	-0.024	0.000	9.220	0.265	0.265	0.000	0.000	0.000	0.000
401	A	454	THR	0	0.018	0.026	12.021	0.060	0.060	0.000	0.000	0.000	0.000
402	A	455	ILE	0	-0.032	-0.013	15.100	-0.020	-0.020	0.000	0.000	0.000	0.000
403	A	456	HIS	0	-0.051	-0.049	17.212	0.013	0.013	0.000	0.000	0.000	0.000
404	A	457	THR	0	-0.055	-0.036	20.603	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	458	GLU	-1	-0.876	-0.932	23.798	-0.287	-0.287	0.000	0.000	0.000	0.000
406	A	459	ALA	0	-0.086	-0.038	27.480	0.021	0.021	0.000	0.000	0.000	0.000
407	A	460	TYR	0	-0.071	-0.044	25.248	0.023	0.023	0.000	0.000	0.000	0.000
408	A	461	GLY	0	0.003	0.014	25.245	0.014	0.014	0.000	0.000	0.000	0.000
409	A	462	ASP	-1	-0.954	-0.966	19.722	-0.559	-0.559	0.000	0.000	0.000	0.000
410	A	463	VAL	0	-0.011	-0.007	19.742	0.013	0.013	0.000	0.000	0.000	0.000
411	A	464	PRO	0	-0.008	-0.002	16.591	-0.092	-0.092	0.000	0.000	0.000	0.000
412	A	465	ALA	0	0.019	0.016	13.224	0.071	0.071	0.000	0.000	0.000	0.000
413	A	466	ILE	0	-0.036	-0.016	11.054	0.017	0.017	0.000	0.000	0.000	0.000
414	A	467	ASP	-1	-0.795	-0.879	14.771	-0.586	-0.586	0.000	0.000	0.000	0.000
415	A	468	ALA	0	-0.017	-0.026	16.763	-0.026	-0.026	0.000	0.000	0.000	0.000
416	A	469	VAL	0	0.014	0.017	18.899	0.030	0.030	0.000	0.000	0.000	0.000
417	A	470	VAL	0	-0.040	-0.018	19.838	-0.019	-0.019	0.000	0.000	0.000	0.000
418	A	471	THR	0	-0.033	0.000	22.489	0.023	0.023	0.000	0.000	0.000	0.000
419	A	472	TRP	0	-0.005	-0.040	24.919	-0.013	-0.013	0.000	0.000	0.000	0.000
420	A	473	ASP	-1	-0.824	-0.895	27.292	-0.164	-0.164	0.000	0.000	0.000	0.000
421	A	474	GLU	-1	-0.853	-0.923	29.947	-0.175	-0.175	0.000	0.000	0.000	0.000
422	A	475	GLN	0	-0.043	-0.037	30.927	0.010	0.010	0.000	0.000	0.000	0.000
423	A	476	ALA	0	-0.025	-0.015	32.168	0.011	0.011	0.000	0.000	0.000	0.000
424	A	477	ARG	1	0.715	0.873	28.438	0.181	0.181	0.000	0.000	0.000	0.000
425	A	478	THR	0	0.022	-0.006	26.959	0.001	0.001	0.000	0.000	0.000	0.000
426	A	479	GLY	0	0.002	-0.008	24.773	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	480	LEU	0	0.000	0.007	22.308	0.014	0.014	0.000	0.000	0.000	0.000
428	A	481	LEU	0	-0.029	0.008	15.143	-0.015	-0.015	0.000	0.000	0.000	0.000
429	A	482	LEU	0	0.001	-0.003	19.644	0.026	0.026	0.000	0.000	0.000	0.000
430	A	483	ALA	0	0.009	-0.009	15.407	-0.035	-0.035	0.000	0.000	0.000	0.000
431	A	484	VAL	0	0.004	-0.003	16.612	0.062	0.062	0.000	0.000	0.000	0.000
432	A	485	ASN	0	-0.049	-0.025	11.881	-0.121	-0.121	0.000	0.000	0.000	0.000
433	A	486	ARG	1	0.793	0.862	14.606	0.785	0.785	0.000	0.000	0.000	0.000
434	A	487	ASP	-1	-0.736	-0.815	13.753	-0.963	-0.963	0.000	0.000	0.000	0.000
435	A	488	ALA	0	0.014	-0.004	16.053	0.024	0.024	0.000	0.000	0.000	0.000
436	A	489	ASN	0	-0.090	-0.052	16.226	0.134	0.134	0.000	0.000	0.000	0.000
437	A	490	THR	0	-0.087	-0.070	10.886	-0.021	-0.021	0.000	0.000	0.000	0.000
438	A	491	PRO	0	-0.002	-0.012	8.155	-0.047	-0.047	0.000	0.000	0.000	0.000
439	A	492	HIS	1	0.769	0.876	7.075	2.180	2.180	0.000	0.000	0.000	0.000
440	A	493	THR	0	-0.024	-0.031	2.646	-2.669	-1.601	0.168	-0.517	-0.720	-0.004
441	A	494	LEU	0	0.047	0.018	5.235	-0.448	-0.448	-0.001	-0.004	0.006	0.000
442	A	495	THR	0	-0.023	-0.003	7.178	0.368	0.368	0.000	0.000	0.000	0.000
443	A	496	ILE	0	-0.001	-0.010	8.922	0.075	0.075	0.000	0.000	0.000	0.000
444	A	497	ASP	-1	-0.832	-0.924	12.521	-0.431	-0.431	0.000	0.000	0.000	0.000
445	A	498	LEU	0	0.035	0.013	14.941	0.009	0.009	0.000	0.000	0.000	0.000
446	A	499	SER	0	-0.044	-0.015	17.894	0.079	0.079	0.000	0.000	0.000	0.000
447	A	500	GLY	0	0.011	0.005	19.775	-0.033	-0.033	0.000	0.000	0.000	0.000
448	A	501	LEU	0	-0.009	0.004	21.667	0.018	0.018	0.000	0.000	0.000	0.000
449	A	502	PRO	0	-0.009	0.010	24.518	0.023	0.023	0.000	0.000	0.000	0.000
450	A	503	GLY	0	0.098	0.009	28.163	0.001	0.001	0.000	0.000	0.000	0.000
451	A	504	LEU	0	-0.069	-0.003	30.932	0.008	0.008	0.000	0.000	0.000	0.000
452	A	505	PRO	0	-0.063	-0.026	32.263	0.008	0.008	0.000	0.000	0.000	0.000
453	A	506	GLY	0	-0.024	-0.010	30.334	0.010	0.010	0.000	0.000	0.000	0.000
454	A	507	LEU	0	0.033	0.022	22.255	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	508	GLY	0	0.009	-0.010	24.563	0.024	0.024	0.000	0.000	0.000	0.000
456	A	509	THR	0	-0.018	-0.011	20.082	-0.034	-0.034	0.000	0.000	0.000	0.000
457	A	510	LEU	0	-0.038	-0.028	19.986	0.022	0.022	0.000	0.000	0.000	0.000
458	A	511	ALA	0	0.012	0.013	19.815	-0.008	-0.008	0.000	0.000	0.000	0.000
459	A	512	LEU	0	0.051	0.024	16.107	-0.032	-0.032	0.000	0.000	0.000	0.000
460	A	513	GLY	0	-0.018	-0.016	20.647	0.040	0.040	0.000	0.000	0.000	0.000
461	A	514	LYS	1	0.756	0.860	20.792	0.219	0.219	0.000	0.000	0.000	0.000
462	A	515	ALA	0	0.033	0.016	16.546	-0.036	-0.036	0.000	0.000	0.000	0.000
463	A	516	GLN	0	-0.062	-0.047	18.314	0.073	0.073	0.000	0.000	0.000	0.000
464	A	517	LEU	0	0.007	-0.001	13.338	-0.084	-0.084	0.000	0.000	0.000	0.000
465	A	518	LEU	0	-0.007	0.006	17.007	0.067	0.067	0.000	0.000	0.000	0.000
466	A	519	HIS	0	0.019	-0.012	15.855	-0.107	-0.107	0.000	0.000	0.000	0.000
467	A	520	GLU	-1	-0.858	-0.921	18.073	-0.104	-0.104	0.000	0.000	0.000	0.000
468	A	521	ASP	-1	-0.885	-0.940	17.320	-0.191	-0.191	0.000	0.000	0.000	0.000
469	A	522	ASP	-1	-0.811	-0.868	19.439	-0.162	-0.162	0.000	0.000	0.000	0.000
470	A	523	PRO	0	0.045	0.022	20.898	0.007	0.007	0.000	0.000	0.000	0.000
471	A	524	TYR	0	-0.051	-0.073	22.603	-0.005	-0.005	0.000	0.000	0.000	0.000
472	A	525	ARG	1	0.796	0.908	24.311	0.135	0.135	0.000	0.000	0.000	0.000
473	A	526	THR	0	0.030	0.007	26.907	-0.017	-0.017	0.000	0.000	0.000	0.000
474	A	527	ASN	0	-0.045	-0.009	28.479	0.016	0.016	0.000	0.000	0.000	0.000
475	A	528	THR	0	-0.006	-0.021	31.119	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	529	ALA	0	0.051	0.022	34.913	0.003	0.003	0.000	0.000	0.000	0.000
477	A	530	GLU	-1	-1.009	-0.997	36.576	-0.053	-0.053	0.000	0.000	0.000	0.000
478	A	531	ALA	0	-0.031	-0.022	32.673	0.008	0.008	0.000	0.000	0.000	0.000
479	A	532	PRO	0	0.008	-0.001	32.622	-0.009	-0.009	0.000	0.000	0.000	0.000
480	A	533	GLU	-1	-0.867	-0.926	29.639	-0.105	-0.105	0.000	0.000	0.000	0.000
481	A	534	ALA	0	-0.067	-0.017	28.321	0.003	0.003	0.000	0.000	0.000	0.000
482	A	535	VAL	0	-0.023	-0.012	23.841	0.001	0.001	0.000	0.000	0.000	0.000
483	A	536	THR	0	0.037	0.024	24.675	-0.006	-0.006	0.000	0.000	0.000	0.000
484	A	537	PRO	0	-0.038	-0.005	21.478	-0.010	-0.010	0.000	0.000	0.000	0.000
485	A	538	GLN	0	-0.015	-0.010	18.499	0.058	0.058	0.000	0.000	0.000	0.000
486	A	539	PRO	0	-0.024	-0.020	18.188	-0.042	-0.042	0.000	0.000	0.000	0.000
487	A	540	LEU	0	-0.034	-0.015	11.761	0.008	0.008	0.000	0.000	0.000	0.000
488	A	541	ASP	-1	-0.945	-0.973	10.038	0.243	0.243	0.000	0.000	0.000	0.000
489	A	542	ILE	0	-0.023	-0.017	11.017	-0.194	-0.194	0.000	0.000	0.000	0.000
490	A	543	ALA	0	-0.006	-0.003	9.404	0.161	0.161	0.000	0.000	0.000	0.000
491	A	544	MET	0	-0.007	0.008	10.689	-0.117	-0.117	0.000	0.000	0.000	0.000
492	A	545	ASN	0	-0.036	-0.034	8.582	0.123	0.123	0.000	0.000	0.000	0.000
493	A	546	ALA	0	-0.001	-0.012	12.318	-0.034	-0.034	0.000	0.000	0.000	0.000
494	A	547	THR	0	-0.097	-0.058	14.038	0.026	0.026	0.000	0.000	0.000	0.000
495	A	548	GLY	0	0.028	0.037	13.875	-0.054	-0.054	0.000	0.000	0.000	0.000
496	A	549	THR	0	-0.035	-0.036	11.118	0.038	0.038	0.000	0.000	0.000	0.000
497	A	550	CYS	0	-0.031	0.001	11.609	0.181	0.181	0.000	0.000	0.000	0.000
498	A	551	THR	0	-0.059	-0.033	6.228	-0.259	-0.259	0.000	0.000	0.000	0.000
499	A	552	ALA	0	0.058	0.030	7.651	0.461	0.461	0.000	0.000	0.000	0.000
500	A	553	THR	0	-0.008	-0.005	5.973	-1.027	-1.027	0.000	0.000	0.000	0.000
501	A	554	LEU	0	0.024	0.019	7.597	0.395	0.395	0.000	0.000	0.000	0.000
502	A	555	PRO	0	0.042	0.019	10.002	-0.252	-0.252	0.000	0.000	0.000	0.000
503	A	556	ALA	0	0.005	0.021	11.547	-0.065	-0.065	0.000	0.000	0.000	0.000
504	A	557	ILE	0	0.000	0.003	14.092	0.096	0.096	0.000	0.000	0.000	0.000
505	A	558	SER	0	-0.051	-0.033	13.637	0.054	0.054	0.000	0.000	0.000	0.000
506	A	559	TRP	0	0.061	0.027	16.411	-0.064	-0.064	0.000	0.000	0.000	0.000
507	A	560	ILE	0	-0.004	-0.006	13.187	0.029	0.029	0.000	0.000	0.000	0.000
508	A	561	SER	0	0.010	0.016	16.992	0.011	0.011	0.000	0.000	0.000	0.000
509	A	562	VAL	0	-0.011	-0.007	16.053	0.021	0.021	0.000	0.000	0.000	0.000
510	A	563	GLU	-1	-0.795	-0.866	19.042	-0.219	-0.219	0.000	0.000	0.000	0.000
511	A	564	PHE	0	-0.023	-0.010	20.083	0.007	0.007	0.000	0.000	0.000	0.000
512	A	565	HIS	0	-0.001	0.014	22.522	0.012	0.012	0.000	0.000	0.000	0.000

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