FMO DATABASE

FMODB ID: 22Z6R

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	OptH
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	-10269865.599742
FMO2-HF: Nuclear repulsion	10070501.921479
FMO2-HF: Total energy	-199363.678263
FMO2-MP2: Total energy	-199938.120113

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.
-10.206	-7.654	0.139	-1.18	-1.513	-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 : -0.011 / q_NPA : -0.026

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	-0.882	3.838	-6.753	-5.303	-0.006	-0.626	-0.819	0.001
4	A	45	ALA	0	0.019	0.012	5.430	1.735	1.735	0.000	0.000	0.000	0.000
5	A	46	SER	0	-0.124	-0.059	8.611	-0.196	-0.196	0.000	0.000	0.000	0.000
6	A	47	ILE	0	0.050	0.016	11.201	0.168	0.168	0.000	0.000	0.000	0.000
7	A	48	ALA	0	0.024	0.016	14.342	0.030	0.030	0.000	0.000	0.000	0.000
8	A	49	LEU	0	0.000	-0.003	16.599	0.028	0.028	0.000	0.000	0.000	0.000
9	A	50	ASN	0	0.053	0.023	18.200	0.067	0.067	0.000	0.000	0.000	0.000
10	A	51	ALA	0	-0.027	-0.035	21.338	0.010	0.010	0.000	0.000	0.000	0.000
11	A	52	ASP	-1	-0.926	-0.953	20.757	-0.496	-0.496	0.000	0.000	0.000	0.000
12	A	53	ALA	0	-0.083	-0.011	21.483	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	54	THR	0	0.006	0.002	23.208	0.037	0.037	0.000	0.000	0.000	0.000
14	A	55	PRO	0	-0.060	-0.030	26.520	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	56	VAL	0	-0.008	0.007	27.634	0.003	0.003	0.000	0.000	0.000	0.000
16	A	57	ALA	0	0.015	-0.004	30.365	0.019	0.019	0.000	0.000	0.000	0.000
17	A	58	ASP	-1	-0.918	-0.948	31.952	-0.186	-0.186	0.000	0.000	0.000	0.000
18	A	59	VAL	0	0.013	-0.005	30.071	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	60	PRO	0	-0.013	0.013	33.149	0.015	0.015	0.000	0.000	0.000	0.000
20	A	61	PRO	0	0.048	-0.003	35.203	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	62	ARG	1	0.787	0.880	36.829	0.121	0.121	0.000	0.000	0.000	0.000
22	A	63	LEU	0	-0.031	0.003	30.885	0.001	0.001	0.000	0.000	0.000	0.000
23	A	64	PHE	0	-0.007	0.000	29.681	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	65	GLY	0	0.064	0.052	34.492	0.011	0.011	0.000	0.000	0.000	0.000
25	A	66	SER	0	-0.033	-0.038	36.450	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	67	PHE	0	-0.008	-0.014	38.654	0.003	0.003	0.000	0.000	0.000	0.000
27	A	68	VAL	0	0.011	-0.002	41.514	0.000	0.000	0.000	0.000	0.000	0.000
28	A	69	GLU	-1	-0.774	-0.885	44.315	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	70	HIS	1	0.792	0.891	46.522	0.072	0.072	0.000	0.000	0.000	0.000
30	A	71	LEU	0	-0.003	-0.001	43.975	0.003	0.003	0.000	0.000	0.000	0.000
31	A	72	GLY	0	0.004	-0.010	46.282	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	73	ARG	1	0.823	0.895	43.423	0.070	0.070	0.000	0.000	0.000	0.000
33	A	74	CYS	0	-0.008	0.036	43.171	0.000	0.000	0.000	0.000	0.000	0.000
34	A	75	VAL	0	0.019	0.005	44.826	0.000	0.000	0.000	0.000	0.000	0.000
35	A	76	TYR	0	-0.052	-0.060	48.033	0.003	0.003	0.000	0.000	0.000	0.000
36	A	77	GLY	0	0.014	-0.011	48.280	0.000	0.000	0.000	0.000	0.000	0.000
37	A	78	GLY	0	0.003	0.005	44.642	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	79	ILE	0	-0.009	-0.009	44.240	0.002	0.002	0.000	0.000	0.000	0.000
39	A	80	TYR	0	-0.091	-0.043	46.420	0.004	0.004	0.000	0.000	0.000	0.000
40	A	81	GLU	-1	-0.805	-0.918	48.472	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	82	PRO	0	0.024	0.014	51.351	0.002	0.002	0.000	0.000	0.000	0.000
42	A	83	SER	0	-0.039	-0.015	54.302	0.001	0.001	0.000	0.000	0.000	0.000
43	A	84	HIS	0	0.017	0.031	46.271	0.003	0.003	0.000	0.000	0.000	0.000
44	A	85	PRO	0	-0.028	-0.025	49.661	0.000	0.000	0.000	0.000	0.000	0.000
45	A	86	THR	0	-0.061	-0.051	46.106	0.000	0.000	0.000	0.000	0.000	0.000
46	A	87	ALA	0	-0.033	-0.002	49.385	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	88	ASP	-1	-0.777	-0.889	51.257	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	89	GLU	-1	-0.932	-0.983	52.989	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	90	ASN	0	-0.083	-0.043	53.957	0.000	0.000	0.000	0.000	0.000	0.000
50	A	91	GLY	0	0.034	0.019	54.014	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	92	PHE	0	-0.021	-0.033	48.925	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	93	ARG	1	0.789	0.877	43.940	0.059	0.059	0.000	0.000	0.000	0.000
53	A	94	GLN	0	0.009	0.005	45.297	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	95	ASP	-1	-0.771	-0.873	42.508	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	96	VAL	0	0.001	0.001	41.293	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	97	LEU	0	-0.010	-0.008	41.029	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	98	ASP	-1	-0.900	-0.946	40.356	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	99	LEU	0	-0.036	-0.012	35.795	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	100	VAL	0	0.019	0.008	36.592	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	101	LYS	1	0.945	0.975	37.891	0.067	0.067	0.000	0.000	0.000	0.000
61	A	102	GLU	-1	-0.883	-0.903	32.646	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	103	LEU	0	-0.049	-0.027	31.967	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	104	GLY	0	0.015	-0.006	33.086	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	105	VAL	0	-0.037	-0.012	35.154	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	106	THR	0	-0.022	-0.019	36.944	0.008	0.008	0.000	0.000	0.000	0.000
66	A	107	CYS	0	-0.028	-0.011	39.536	0.007	0.007	0.000	0.000	0.000	0.000
67	A	108	VAL	0	-0.017	0.000	40.605	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	109	ARG	1	0.890	0.953	42.547	0.124	0.124	0.000	0.000	0.000	0.000
69	A	110	TYR	0	0.032	0.048	44.446	0.002	0.002	0.000	0.000	0.000	0.000
70	A	111	PRO	0	0.014	0.007	47.682	0.000	0.000	0.000	0.000	0.000	0.000
71	A	112	GLY	0	-0.006	-0.014	47.137	0.002	0.002	0.000	0.000	0.000	0.000
72	A	113	GLY	0	0.037	0.037	46.075	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	114	ASN	0	0.057	-0.018	46.558	0.001	0.001	0.000	0.000	0.000	0.000
74	A	115	PHE	0	-0.007	0.010	49.297	0.004	0.004	0.000	0.000	0.000	0.000
75	A	116	VAL	0	-0.007	0.000	50.765	0.004	0.004	0.000	0.000	0.000	0.000
76	A	117	SER	0	-0.012	-0.039	51.914	0.003	0.003	0.000	0.000	0.000	0.000
77	A	118	ASN	0	-0.100	-0.056	54.467	0.005	0.005	0.000	0.000	0.000	0.000
78	A	119	TYR	0	0.027	0.046	55.330	0.002	0.002	0.000	0.000	0.000	0.000
79	A	120	ASN	0	-0.060	-0.042	57.368	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	121	TRP	0	0.089	0.052	57.684	0.002	0.002	0.000	0.000	0.000	0.000
81	A	122	GLU	-1	-0.763	-0.849	58.901	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	123	ASP	-1	-0.833	-0.916	60.352	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	124	GLY	0	-0.023	-0.017	58.129	0.001	0.001	0.000	0.000	0.000	0.000
84	A	125	ILE	0	-0.027	0.002	58.567	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	126	GLY	0	0.031	0.029	61.259	0.002	0.002	0.000	0.000	0.000	0.000
86	A	127	PRO	0	-0.037	-0.033	62.379	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	128	ARG	1	0.863	0.913	55.739	0.049	0.049	0.000	0.000	0.000	0.000
88	A	129	GLU	-1	-0.969	-0.976	62.536	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	130	ASN	0	-0.070	-0.036	65.800	0.002	0.002	0.000	0.000	0.000	0.000
90	A	131	ARG	1	0.765	0.891	57.780	0.051	0.051	0.000	0.000	0.000	0.000
91	A	132	PRO	0	-0.039	0.002	63.501	0.001	0.001	0.000	0.000	0.000	0.000
92	A	133	MET	0	0.017	0.017	61.016	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	134	ARG	1	0.791	0.876	59.835	0.051	0.051	0.000	0.000	0.000	0.000
94	A	135	ARG	1	0.889	0.957	58.897	0.052	0.052	0.000	0.000	0.000	0.000
95	A	136	ASP	-1	-0.729	-0.884	52.672	-0.073	-0.073	0.000	0.000	0.000	0.000
96	A	137	LEU	0	-0.050	-0.058	55.335	0.001	0.001	0.000	0.000	0.000	0.000
97	A	138	ALA	0	-0.064	0.002	50.678	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	139	TRP	0	0.000	-0.020	45.104	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	140	HIS	0	-0.016	0.011	51.124	0.001	0.001	0.000	0.000	0.000	0.000
100	A	141	CYS	0	-0.014	-0.012	52.527	0.002	0.002	0.000	0.000	0.000	0.000
101	A	142	THR	0	-0.113	-0.040	55.168	0.001	0.001	0.000	0.000	0.000	0.000
102	A	143	GLU	-1	-0.753	-0.870	54.140	-0.063	-0.063	0.000	0.000	0.000	0.000
103	A	144	THR	0	-0.034	-0.047	57.069	0.001	0.001	0.000	0.000	0.000	0.000
104	A	145	ASN	0	0.004	0.003	57.109	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	146	GLU	-1	-0.860	-0.921	56.499	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	147	MET	0	-0.036	0.001	50.692	0.001	0.001	0.000	0.000	0.000	0.000
107	A	148	GLY	0	0.039	0.001	54.720	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	149	ILE	0	0.002	0.003	52.850	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	150	ASP	-1	-0.739	-0.865	54.593	-0.054	-0.054	0.000	0.000	0.000	0.000
110	A	151	ASP	-1	-0.826	-0.903	54.283	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	152	PHE	0	0.057	0.018	45.781	0.000	0.000	0.000	0.000	0.000	0.000
112	A	153	TYR	0	0.010	0.000	50.199	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	154	ARG	1	0.929	0.966	51.472	0.051	0.051	0.000	0.000	0.000	0.000
114	A	155	TRP	0	-0.008	-0.010	42.931	0.000	0.000	0.000	0.000	0.000	0.000
115	A	156	SER	0	0.013	-0.010	46.908	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	157	GLN	0	-0.036	-0.012	47.280	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	158	LYS	1	0.812	0.918	48.391	0.052	0.052	0.000	0.000	0.000	0.000
118	A	159	ALA	0	-0.024	-0.002	43.466	0.000	0.000	0.000	0.000	0.000	0.000
119	A	160	GLY	0	-0.042	-0.005	43.184	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	161	THR	0	-0.047	-0.017	41.499	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	162	GLU	-1	-0.790	-0.890	43.678	-0.106	-0.106	0.000	0.000	0.000	0.000
122	A	163	ILE	0	-0.009	-0.008	45.003	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	164	MET	0	0.015	0.009	43.114	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	165	LEU	0	0.004	-0.002	46.770	0.000	0.000	0.000	0.000	0.000	0.000
125	A	166	ALA	0	-0.009	0.009	48.651	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	167	VAL	0	0.007	0.009	50.566	0.004	0.004	0.000	0.000	0.000	0.000
127	A	168	ASN	0	-0.034	-0.045	53.547	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	169	MET	0	-0.031	-0.010	54.250	0.002	0.002	0.000	0.000	0.000	0.000
129	A	170	GLY	0	0.022	0.028	56.208	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	171	THR	0	-0.039	-0.024	56.950	0.001	0.001	0.000	0.000	0.000	0.000
131	A	172	ARG	1	0.711	0.837	59.284	0.062	0.062	0.000	0.000	0.000	0.000
132	A	173	GLY	0	0.094	0.028	59.140	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	174	LEU	0	-0.005	0.005	60.213	0.000	0.000	0.000	0.000	0.000	0.000
134	A	175	LYS	1	0.864	0.924	61.520	0.052	0.052	0.000	0.000	0.000	0.000
135	A	176	ALA	0	0.039	0.019	60.848	0.001	0.001	0.000	0.000	0.000	0.000
136	A	177	ALA	0	0.061	0.039	57.699	0.000	0.000	0.000	0.000	0.000	0.000
137	A	178	LEU	0	-0.013	-0.016	59.198	0.000	0.000	0.000	0.000	0.000	0.000
138	A	179	ASP	-1	-0.853	-0.920	61.602	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	180	GLU	-1	-0.868	-0.949	56.404	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	181	LEU	0	0.008	-0.001	56.521	0.000	0.000	0.000	0.000	0.000	0.000
141	A	182	GLU	-1	-0.875	-0.953	58.907	-0.052	-0.052	0.000	0.000	0.000	0.000
142	A	183	TYR	0	-0.051	-0.040	59.625	0.002	0.002	0.000	0.000	0.000	0.000
143	A	184	VAL	0	-0.003	-0.007	55.467	0.001	0.001	0.000	0.000	0.000	0.000
144	A	185	ASN	0	0.018	-0.008	54.537	0.002	0.002	0.000	0.000	0.000	0.000
145	A	186	GLY	0	0.015	0.032	58.696	0.000	0.000	0.000	0.000	0.000	0.000
146	A	187	ALA	0	-0.008	-0.001	62.415	0.001	0.001	0.000	0.000	0.000	0.000
147	A	188	PRO	0	0.021	-0.002	64.373	0.001	0.001	0.000	0.000	0.000	0.000
148	A	189	GLY	0	-0.059	-0.026	67.282	0.000	0.000	0.000	0.000	0.000	0.000
149	A	190	THR	0	-0.037	-0.010	66.794	0.001	0.001	0.000	0.000	0.000	0.000
150	A	191	ALA	0	0.011	-0.008	69.060	0.000	0.000	0.000	0.000	0.000	0.000
151	A	192	TRP	0	-0.028	-0.013	64.822	0.001	0.001	0.000	0.000	0.000	0.000
152	A	193	ALA	0	0.049	0.032	64.265	0.000	0.000	0.000	0.000	0.000	0.000
153	A	194	ASP	-1	-0.840	-0.926	65.289	-0.043	-0.043	0.000	0.000	0.000	0.000
154	A	195	GLN	0	-0.104	-0.053	66.220	0.001	0.001	0.000	0.000	0.000	0.000
155	A	196	ARG	1	0.870	0.946	59.849	0.056	0.056	0.000	0.000	0.000	0.000
156	A	197	VAL	0	-0.007	0.000	63.241	0.000	0.000	0.000	0.000	0.000	0.000
157	A	198	ALA	0	-0.087	-0.038	65.384	0.001	0.001	0.000	0.000	0.000	0.000
158	A	199	ASN	0	-0.031	-0.034	62.866	0.003	0.003	0.000	0.000	0.000	0.000
159	A	200	GLY	0	-0.075	-0.032	62.901	0.000	0.000	0.000	0.000	0.000	0.000
160	A	201	ILE	0	-0.058	-0.020	57.755	0.000	0.000	0.000	0.000	0.000	0.000
161	A	202	GLU	-1	-0.973	-0.986	61.012	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	203	GLU	-1	-0.873	-0.922	57.109	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	204	PRO	0	-0.037	-0.031	58.052	0.000	0.000	0.000	0.000	0.000	0.000
164	A	205	MET	0	-0.034	-0.005	53.959	0.000	0.000	0.000	0.000	0.000	0.000
165	A	206	ASP	-1	-0.931	-0.949	52.791	-0.072	-0.072	0.000	0.000	0.000	0.000
166	A	207	ILE	0	-0.027	-0.009	50.354	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	208	LYS	1	0.997	1.009	48.320	0.095	0.095	0.000	0.000	0.000	0.000
168	A	209	MET	0	-0.026	-0.005	42.454	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	210	TRP	0	-0.002	-0.006	48.310	0.002	0.002	0.000	0.000	0.000	0.000
170	A	211	CYS	0	-0.007	-0.001	46.116	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	212	ILE	0	0.021	-0.001	49.155	0.006	0.006	0.000	0.000	0.000	0.000
172	A	213	GLY	0	0.004	-0.003	51.345	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	214	ASN	0	0.020	-0.001	46.744	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	215	GLU	-1	-0.817	-0.926	43.503	-0.121	-0.121	0.000	0.000	0.000	0.000
175	A	216	MET	0	-0.111	-0.045	47.494	0.003	0.003	0.000	0.000	0.000	0.000
176	A	217	ASP	-1	-0.719	-0.850	46.107	-0.116	-0.116	0.000	0.000	0.000	0.000
177	A	218	GLY	0	0.028	0.019	48.123	0.001	0.001	0.000	0.000	0.000	0.000
178	A	219	PRO	0	-0.031	-0.035	48.808	0.004	0.004	0.000	0.000	0.000	0.000
179	A	220	TRP	0	0.001	0.003	44.825	0.004	0.004	0.000	0.000	0.000	0.000
180	A	221	GLN	0	0.022	0.058	48.415	0.005	0.005	0.000	0.000	0.000	0.000
181	A	222	VAL	0	-0.009	-0.018	51.799	0.003	0.003	0.000	0.000	0.000	0.000
182	A	223	GLY	0	0.026	-0.005	55.168	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	224	HIS	0	-0.070	-0.016	53.044	0.001	0.001	0.000	0.000	0.000	0.000
184	A	225	MET	0	-0.023	0.003	53.659	0.002	0.002	0.000	0.000	0.000	0.000
185	A	226	SER	0	0.011	0.003	53.469	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	227	PRO	0	0.034	-0.010	51.262	0.001	0.001	0.000	0.000	0.000	0.000
187	A	228	GLU	-1	-0.985	-0.984	53.276	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	229	GLU	-1	-0.903	-0.956	56.760	-0.074	-0.074	0.000	0.000	0.000	0.000
189	A	230	TYR	0	0.062	0.025	50.017	0.001	0.001	0.000	0.000	0.000	0.000
190	A	231	ALA	0	0.026	0.028	53.969	0.000	0.000	0.000	0.000	0.000	0.000
191	A	232	GLY	0	-0.031	-0.018	54.933	0.001	0.001	0.000	0.000	0.000	0.000
192	A	233	ALA	0	-0.057	-0.034	56.737	0.003	0.003	0.000	0.000	0.000	0.000
193	A	234	VAL	0	0.042	0.007	52.049	0.002	0.002	0.000	0.000	0.000	0.000
194	A	235	ASP	-1	-0.904	-0.954	55.309	-0.080	-0.080	0.000	0.000	0.000	0.000
195	A	236	LYS	1	0.877	0.940	57.260	0.072	0.072	0.000	0.000	0.000	0.000
196	A	237	VAL	0	-0.002	-0.009	56.011	0.002	0.002	0.000	0.000	0.000	0.000
197	A	238	ALA	0	0.061	0.019	54.101	0.001	0.001	0.000	0.000	0.000	0.000
198	A	239	HIS	0	-0.003	0.002	55.858	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	240	ALA	0	-0.039	-0.025	58.858	0.002	0.002	0.000	0.000	0.000	0.000
200	A	241	MET	0	-0.002	0.003	54.675	0.002	0.002	0.000	0.000	0.000	0.000
201	A	242	LYS	1	0.873	0.961	51.860	0.095	0.095	0.000	0.000	0.000	0.000
202	A	243	LEU	0	-0.091	-0.037	57.494	0.002	0.002	0.000	0.000	0.000	0.000
203	A	244	ALA	0	-0.073	-0.028	60.373	0.002	0.002	0.000	0.000	0.000	0.000
204	A	245	GLU	-1	-0.895	-0.954	56.091	-0.070	-0.070	0.000	0.000	0.000	0.000
205	A	246	SER	0	-0.017	-0.016	56.474	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	247	GLY	0	-0.031	-0.008	53.527	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	248	LEU	0	-0.055	-0.027	51.983	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	249	GLU	-1	-0.851	-0.927	45.826	-0.118	-0.118	0.000	0.000	0.000	0.000
209	A	250	LEU	0	-0.042	-0.014	48.620	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	251	VAL	0	0.037	0.008	44.696	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	252	ALA	0	-0.015	-0.002	47.431	0.005	0.005	0.000	0.000	0.000	0.000
212	A	253	CYS	0	-0.031	-0.014	45.868	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	254	GLY	0	0.021	0.014	43.898	0.004	0.004	0.000	0.000	0.000	0.000
214	A	255	SER	0	-0.074	-0.056	42.339	0.006	0.006	0.000	0.000	0.000	0.000
215	A	256	SER	0	-0.040	-0.060	42.473	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	257	GLY	0	0.007	0.005	39.278	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	258	ALA	0	-0.003	0.000	36.668	0.006	0.006	0.000	0.000	0.000	0.000
218	A	259	TYR	0	-0.034	-0.014	38.528	0.001	0.001	0.000	0.000	0.000	0.000
219	A	260	MET	0	-0.042	0.001	40.239	0.007	0.007	0.000	0.000	0.000	0.000
220	A	261	PRO	0	0.004	-0.008	43.612	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	262	THR	0	-0.011	-0.006	46.133	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	263	PHE	0	0.072	0.053	38.428	0.001	0.001	0.000	0.000	0.000	0.000
223	A	264	GLY	0	0.050	0.039	43.268	0.000	0.000	0.000	0.000	0.000	0.000
224	A	265	THR	0	-0.152	-0.107	43.915	0.004	0.004	0.000	0.000	0.000	0.000
225	A	266	TRP	0	-0.013	0.012	46.449	0.007	0.007	0.000	0.000	0.000	0.000
226	A	267	GLU	-1	-0.699	-0.850	43.267	-0.138	-0.138	0.000	0.000	0.000	0.000
227	A	268	LYS	1	0.938	0.983	45.314	0.138	0.138	0.000	0.000	0.000	0.000
228	A	269	THR	0	-0.060	-0.024	48.075	0.005	0.005	0.000	0.000	0.000	0.000
229	A	270	VAL	0	0.001	-0.010	49.540	0.004	0.004	0.000	0.000	0.000	0.000
230	A	271	LEU	0	0.013	0.004	45.051	0.004	0.004	0.000	0.000	0.000	0.000
231	A	272	THR	0	-0.046	-0.042	49.734	0.001	0.001	0.000	0.000	0.000	0.000
232	A	273	LYS	1	0.878	0.954	51.904	0.084	0.084	0.000	0.000	0.000	0.000
233	A	274	ALA	0	0.042	0.022	52.783	0.003	0.003	0.000	0.000	0.000	0.000
234	A	275	TYR	0	-0.017	-0.038	48.320	0.002	0.002	0.000	0.000	0.000	0.000
235	A	276	GLU	-1	-0.894	-0.963	51.593	-0.095	-0.095	0.000	0.000	0.000	0.000
236	A	277	ASN	0	-0.095	-0.046	54.040	0.002	0.002	0.000	0.000	0.000	0.000
237	A	278	LEU	0	-0.028	-0.012	49.017	0.001	0.001	0.000	0.000	0.000	0.000
238	A	279	ASP	-1	-0.840	-0.930	46.851	-0.106	-0.106	0.000	0.000	0.000	0.000
239	A	280	PHE	0	-0.018	-0.021	41.081	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	281	VAL	0	-0.014	-0.002	41.752	0.007	0.007	0.000	0.000	0.000	0.000
241	A	282	SER	0	-0.012	0.010	41.692	-0.008	-0.008	0.000	0.000	0.000	0.000
242	A	283	CYS	0	-0.034	-0.011	37.128	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	284	HIS	1	0.912	0.963	37.920	0.138	0.138	0.000	0.000	0.000	0.000
244	A	285	ALA	0	-0.016	-0.008	33.544	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	286	TYR	0	-0.041	-0.027	33.833	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	287	TYR	0	-0.018	-0.013	29.472	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	288	PHE	0	-0.009	-0.021	30.230	0.011	0.011	0.000	0.000	0.000	0.000
248	A	289	ASP	-1	-0.771	-0.886	27.673	-0.224	-0.224	0.000	0.000	0.000	0.000
249	A	290	ARG	1	0.998	0.979	29.310	0.199	0.199	0.000	0.000	0.000	0.000
250	A	291	GLY	0	-0.056	-0.022	30.402	0.015	0.015	0.000	0.000	0.000	0.000
251	A	292	HIS	0	0.012	0.004	29.981	0.007	0.007	0.000	0.000	0.000	0.000
252	A	293	LYS	1	0.885	0.951	31.042	0.120	0.120	0.000	0.000	0.000	0.000
253	A	294	THR	0	-0.072	-0.051	31.386	0.011	0.011	0.000	0.000	0.000	0.000
254	A	295	ARG	1	0.914	0.981	26.682	0.119	0.119	0.000	0.000	0.000	0.000
255	A	296	ALA	0	-0.013	-0.001	27.306	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	297	ALA	0	0.039	0.008	22.909	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	298	ALA	0	0.016	0.007	23.633	-0.026	-0.026	0.000	0.000	0.000	0.000
258	A	299	SER	0	-0.004	-0.006	25.605	-0.015	-0.015	0.000	0.000	0.000	0.000
259	A	300	MET	0	0.036	0.039	21.932	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	301	GLN	0	-0.027	-0.025	18.687	-0.050	-0.050	0.000	0.000	0.000	0.000
261	A	302	ASP	-1	-0.824	-0.914	22.414	-0.333	-0.333	0.000	0.000	0.000	0.000
262	A	303	PHE	0	-0.023	-0.015	25.280	-0.014	-0.014	0.000	0.000	0.000	0.000
263	A	304	LEU	0	0.020	0.009	18.850	0.001	0.001	0.000	0.000	0.000	0.000
264	A	305	ALA	0	-0.023	-0.001	21.590	-0.040	-0.040	0.000	0.000	0.000	0.000
265	A	306	SER	0	-0.018	-0.024	22.839	0.018	0.018	0.000	0.000	0.000	0.000
266	A	307	SER	0	0.013	0.015	22.957	0.018	0.018	0.000	0.000	0.000	0.000
267	A	308	GLU	-1	-0.843	-0.933	22.924	-0.504	-0.504	0.000	0.000	0.000	0.000
268	A	309	ASP	-1	-0.921	-0.964	25.897	-0.232	-0.232	0.000	0.000	0.000	0.000
269	A	310	MET	0	-0.011	0.002	28.588	0.011	0.011	0.000	0.000	0.000	0.000
270	A	311	THR	0	0.013	0.002	26.498	0.012	0.012	0.000	0.000	0.000	0.000
271	A	312	LYS	1	0.942	0.973	29.166	0.264	0.264	0.000	0.000	0.000	0.000
272	A	313	PHE	0	-0.022	-0.008	31.607	0.019	0.019	0.000	0.000	0.000	0.000
273	A	314	ILE	0	0.056	0.020	30.809	0.017	0.017	0.000	0.000	0.000	0.000
274	A	315	ALA	0	0.015	0.027	32.982	0.014	0.014	0.000	0.000	0.000	0.000
275	A	316	THR	0	-0.040	-0.022	34.851	0.013	0.013	0.000	0.000	0.000	0.000
276	A	317	VAL	0	-0.010	-0.011	37.488	0.013	0.013	0.000	0.000	0.000	0.000
277	A	318	SER	0	-0.038	-0.043	36.450	0.010	0.010	0.000	0.000	0.000	0.000
278	A	319	ASP	-1	-0.870	-0.920	38.869	-0.187	-0.187	0.000	0.000	0.000	0.000
279	A	320	ALA	0	-0.110	-0.059	40.761	0.010	0.010	0.000	0.000	0.000	0.000
280	A	321	ALA	0	-0.027	-0.021	41.805	0.009	0.009	0.000	0.000	0.000	0.000
281	A	322	ASP	-1	-0.908	-0.938	40.603	-0.165	-0.165	0.000	0.000	0.000	0.000
282	A	323	GLN	0	0.010	-0.011	43.958	0.004	0.004	0.000	0.000	0.000	0.000
283	A	324	ALA	0	-0.030	0.002	46.774	0.007	0.007	0.000	0.000	0.000	0.000
284	A	325	ARG	1	0.932	0.992	44.494	0.144	0.144	0.000	0.000	0.000	0.000
285	A	326	GLU	-1	-0.956	-0.990	44.802	-0.138	-0.138	0.000	0.000	0.000	0.000
286	A	327	ALA	0	-0.080	-0.037	49.373	0.005	0.005	0.000	0.000	0.000	0.000
287	A	328	ASN	0	-0.110	-0.075	51.922	0.009	0.009	0.000	0.000	0.000	0.000
288	A	329	ASN	0	-0.088	-0.035	52.684	0.002	0.002	0.000	0.000	0.000	0.000
289	A	330	GLY	0	0.056	0.046	51.303	0.004	0.004	0.000	0.000	0.000	0.000
290	A	331	THR	0	-0.070	-0.064	47.967	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	332	LYS	1	0.909	0.989	47.104	0.102	0.102	0.000	0.000	0.000	0.000
292	A	333	ASP	-1	-0.847	-0.900	42.640	-0.147	-0.147	0.000	0.000	0.000	0.000
293	A	334	ILE	0	-0.026	0.000	44.017	0.002	0.002	0.000	0.000	0.000	0.000
294	A	335	ALA	0	0.022	0.027	40.544	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	336	LEU	0	0.022	-0.003	36.465	0.006	0.006	0.000	0.000	0.000	0.000
296	A	337	SER	0	0.003	-0.017	38.606	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	338	PHE	0	-0.001	-0.007	33.642	0.004	0.004	0.000	0.000	0.000	0.000
298	A	339	ASP	-1	-0.846	-0.948	37.023	-0.142	-0.142	0.000	0.000	0.000	0.000
299	A	340	GLU	-1	-0.801	-0.887	38.171	-0.124	-0.124	0.000	0.000	0.000	0.000
300	A	341	TRP	0	0.020	0.013	29.170	-0.013	-0.013	0.000	0.000	0.000	0.000
301	A	342	GLY	0	0.061	0.027	31.430	0.008	0.008	0.000	0.000	0.000	0.000
302	A	343	VAL	0	-0.054	-0.022	28.207	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	344	TRP	0	-0.006	0.005	31.513	0.013	0.013	0.000	0.000	0.000	0.000
304	A	345	TYR	0	-0.078	-0.049	28.997	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	346	SER	0	-0.015	-0.003	35.345	0.012	0.012	0.000	0.000	0.000	0.000
306	A	347	ASP	-1	-0.878	-0.949	36.454	-0.125	-0.125	0.000	0.000	0.000	0.000
307	A	348	LYS	1	0.864	0.932	36.603	0.117	0.117	0.000	0.000	0.000	0.000
308	A	349	TRP	0	-0.019	0.004	40.180	0.007	0.007	0.000	0.000	0.000	0.000
309	A	350	ASN	0	-0.064	0.016	42.770	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	351	GLU	-1	-0.911	-0.962	45.935	-0.066	-0.066	0.000	0.000	0.000	0.000
311	A	352	GLN	0	-0.027	-0.049	46.556	0.000	0.000	0.000	0.000	0.000	0.000
312	A	365	HIS	0	-0.047	-0.041	66.214	0.001	0.001	0.000	0.000	0.000	0.000
313	A	366	HIS	0	-0.079	-0.047	62.158	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	367	GLU	-1	-0.884	-0.939	59.629	-0.047	-0.047	0.000	0.000	0.000	0.000
315	A	368	PRO	0	-0.049	-0.011	61.320	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	369	TRP	0	0.058	0.027	57.267	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	370	PRO	0	0.037	0.013	53.637	0.002	0.002	0.000	0.000	0.000	0.000
318	A	371	LYS	1	0.946	0.967	54.959	0.044	0.044	0.000	0.000	0.000	0.000
319	A	372	SER	0	0.018	0.013	50.104	0.002	0.002	0.000	0.000	0.000	0.000
320	A	373	PRO	0	0.015	0.027	49.660	0.001	0.001	0.000	0.000	0.000	0.000
321	A	374	HIS	1	0.813	0.877	44.362	0.060	0.060	0.000	0.000	0.000	0.000
322	A	375	LEU	0	0.013	0.003	44.907	0.000	0.000	0.000	0.000	0.000	0.000
323	A	376	LEU	0	0.028	0.005	40.632	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	377	GLU	-1	-0.751	-0.831	39.520	-0.079	-0.079	0.000	0.000	0.000	0.000
325	A	378	ASP	-1	-0.864	-0.942	34.591	-0.124	-0.124	0.000	0.000	0.000	0.000
326	A	379	ILE	0	-0.032	-0.006	32.552	0.001	0.001	0.000	0.000	0.000	0.000
327	A	380	TYR	0	-0.030	-0.040	29.205	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	381	THR	0	-0.035	-0.011	26.147	0.001	0.001	0.000	0.000	0.000	0.000
329	A	382	ALA	0	0.049	0.029	22.097	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	383	ALA	0	0.021	0.006	22.072	-0.027	-0.027	0.000	0.000	0.000	0.000
331	A	384	ASP	-1	-0.764	-0.883	23.116	-0.222	-0.222	0.000	0.000	0.000	0.000
332	A	385	ALA	0	-0.017	-0.004	24.060	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	386	VAL	0	0.007	0.002	19.080	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	387	VAL	0	0.036	0.039	21.733	-0.036	-0.036	0.000	0.000	0.000	0.000
335	A	388	GLU	-1	-0.743	-0.836	23.852	-0.215	-0.215	0.000	0.000	0.000	0.000
336	A	389	GLY	0	-0.010	0.002	22.769	0.005	0.005	0.000	0.000	0.000	0.000
337	A	390	SER	0	-0.063	-0.066	21.151	-0.017	-0.017	0.000	0.000	0.000	0.000
338	A	391	LEU	0	0.006	-0.005	22.657	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	392	MET	0	0.014	0.016	26.048	0.005	0.005	0.000	0.000	0.000	0.000
340	A	393	ILE	0	-0.026	-0.004	19.964	0.005	0.005	0.000	0.000	0.000	0.000
341	A	394	THR	0	-0.002	-0.015	24.141	-0.008	-0.008	0.000	0.000	0.000	0.000
342	A	395	LEU	0	-0.003	-0.015	26.245	0.012	0.012	0.000	0.000	0.000	0.000
343	A	396	LEU	0	-0.011	-0.012	26.272	0.012	0.012	0.000	0.000	0.000	0.000
344	A	397	LYS	1	0.865	0.928	21.492	0.548	0.548	0.000	0.000	0.000	0.000
345	A	398	HIS	0	0.005	0.021	27.082	0.013	0.013	0.000	0.000	0.000	0.000
346	A	399	CYS	0	-0.044	-0.014	30.419	0.023	0.023	0.000	0.000	0.000	0.000
347	A	400	ASP	-1	-0.845	-0.930	32.673	-0.235	-0.235	0.000	0.000	0.000	0.000
348	A	401	ARG	1	0.853	0.918	34.654	0.196	0.196	0.000	0.000	0.000	0.000
349	A	402	VAL	0	-0.014	0.002	33.703	0.015	0.015	0.000	0.000	0.000	0.000
350	A	403	ARG	1	0.811	0.908	35.205	0.176	0.176	0.000	0.000	0.000	0.000
351	A	404	SER	0	-0.009	-0.012	37.580	0.009	0.009	0.000	0.000	0.000	0.000
352	A	405	ALA	0	-0.011	0.005	34.267	-0.007	-0.007	0.000	0.000	0.000	0.000
353	A	406	SER	0	-0.091	-0.041	36.223	0.010	0.010	0.000	0.000	0.000	0.000
354	A	407	ARG	1	0.764	0.867	31.506	0.169	0.169	0.000	0.000	0.000	0.000
355	A	408	ALA	0	-0.029	0.002	35.253	0.012	0.012	0.000	0.000	0.000	0.000
356	A	409	GLN	0	0.025	-0.006	36.440	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	410	LEU	0	0.000	-0.003	37.296	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	411	VAL	0	0.009	-0.012	38.146	0.000	0.000	0.000	0.000	0.000	0.000
359	A	412	ASN	0	0.055	0.013	39.625	0.001	0.001	0.000	0.000	0.000	0.000
360	A	413	VAL	0	-0.034	-0.014	39.869	0.001	0.001	0.000	0.000	0.000	0.000
361	A	414	ILE	0	-0.037	-0.029	36.126	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	415	ALA	0	0.025	0.057	35.715	-0.010	-0.010	0.000	0.000	0.000	0.000
363	A	416	PRO	0	0.011	0.023	32.122	0.001	0.001	0.000	0.000	0.000	0.000
364	A	417	ILE	0	0.012	0.002	33.579	0.005	0.005	0.000	0.000	0.000	0.000
365	A	418	MET	0	-0.003	0.020	36.264	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	419	ALA	0	0.046	0.005	38.584	0.004	0.004	0.000	0.000	0.000	0.000
367	A	420	GLU	-1	-0.871	-0.912	40.442	-0.064	-0.064	0.000	0.000	0.000	0.000
368	A	421	GLU	-1	-0.956	-0.973	44.068	-0.046	-0.046	0.000	0.000	0.000	0.000
369	A	422	HIS	0	-0.078	-0.048	47.891	0.003	0.003	0.000	0.000	0.000	0.000
370	A	423	GLY	0	-0.001	0.012	45.252	0.004	0.004	0.000	0.000	0.000	0.000
371	A	424	PRO	0	-0.014	0.003	40.810	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	425	ALA	0	0.036	0.013	40.089	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	426	TRP	0	-0.099	-0.060	33.187	0.001	0.001	0.000	0.000	0.000	0.000
374	A	427	ARG	1	0.821	0.882	31.365	0.079	0.079	0.000	0.000	0.000	0.000
375	A	428	GLN	0	0.009	0.002	31.401	0.002	0.002	0.000	0.000	0.000	0.000
376	A	429	THR	0	-0.002	-0.028	25.900	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	430	THR	0	0.026	0.001	26.721	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	431	PHE	0	-0.022	-0.006	28.484	-0.010	-0.010	0.000	0.000	0.000	0.000
379	A	432	TYR	0	0.025	-0.006	25.539	0.000	0.000	0.000	0.000	0.000	0.000
380	A	433	PRO	0	0.002	0.009	23.597	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	434	PHE	0	0.001	0.004	25.226	-0.009	-0.009	0.000	0.000	0.000	0.000
382	A	435	ALA	0	0.048	0.028	28.684	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	436	GLU	-1	-0.930	-0.964	23.411	-0.202	-0.202	0.000	0.000	0.000	0.000
384	A	437	ALA	0	-0.006	-0.018	26.199	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	438	ALA	0	0.049	0.027	27.384	0.003	0.003	0.000	0.000	0.000	0.000
386	A	439	LEU	0	-0.043	-0.007	30.128	0.011	0.011	0.000	0.000	0.000	0.000
387	A	440	HIS	1	0.840	0.929	26.767	0.180	0.180	0.000	0.000	0.000	0.000
388	A	441	ALA	0	0.051	0.032	27.258	-0.009	-0.009	0.000	0.000	0.000	0.000
389	A	442	ARG	1	0.847	0.912	28.524	0.179	0.179	0.000	0.000	0.000	0.000
390	A	443	GLY	0	0.029	0.011	29.808	-0.011	-0.011	0.000	0.000	0.000	0.000
391	A	444	GLN	0	0.004	0.000	29.555	-0.013	-0.013	0.000	0.000	0.000	0.000
392	A	445	ALA	0	0.042	0.030	27.409	-0.012	-0.012	0.000	0.000	0.000	0.000
393	A	446	TYR	0	-0.023	-0.016	24.086	0.017	0.017	0.000	0.000	0.000	0.000
394	A	447	ALA	0	0.049	0.013	23.348	-0.025	-0.025	0.000	0.000	0.000	0.000
395	A	448	PRO	0	-0.042	-0.016	18.570	0.009	0.009	0.000	0.000	0.000	0.000
396	A	449	ALA	0	0.034	0.016	18.289	-0.018	-0.018	0.000	0.000	0.000	0.000
397	A	450	ILE	0	-0.010	-0.008	14.753	-0.116	-0.116	0.000	0.000	0.000	0.000
398	A	451	SER	0	-0.022	0.007	12.402	0.010	0.010	0.000	0.000	0.000	0.000
399	A	452	SER	0	0.030	-0.015	11.598	-0.330	-0.330	0.000	0.000	0.000	0.000
400	A	453	PRO	0	-0.044	-0.011	9.357	0.255	0.255	0.000	0.000	0.000	0.000
401	A	454	THR	0	0.013	0.007	12.126	0.060	0.060	0.000	0.000	0.000	0.000
402	A	455	ILE	0	-0.021	-0.005	14.743	0.005	0.005	0.000	0.000	0.000	0.000
403	A	456	HIS	0	-0.012	-0.010	17.114	0.024	0.024	0.000	0.000	0.000	0.000
404	A	457	THR	0	-0.040	-0.016	20.561	0.006	0.006	0.000	0.000	0.000	0.000
405	A	458	GLU	-1	-0.978	-0.987	23.366	-0.254	-0.254	0.000	0.000	0.000	0.000
406	A	459	ALA	0	-0.062	-0.028	27.066	0.013	0.013	0.000	0.000	0.000	0.000
407	A	460	TYR	0	-0.030	-0.016	25.214	0.020	0.020	0.000	0.000	0.000	0.000
408	A	461	GLY	0	-0.001	0.004	25.279	0.006	0.006	0.000	0.000	0.000	0.000
409	A	462	ASP	-1	-0.970	-0.984	19.796	-0.535	-0.535	0.000	0.000	0.000	0.000
410	A	463	VAL	0	0.023	0.018	19.453	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	464	PRO	0	0.004	0.000	16.653	-0.094	-0.094	0.000	0.000	0.000	0.000
412	A	465	ALA	0	0.011	0.014	12.710	0.079	0.079	0.000	0.000	0.000	0.000
413	A	466	ILE	0	-0.029	-0.012	11.048	0.042	0.042	0.000	0.000	0.000	0.000
414	A	467	ASP	-1	-0.860	-0.924	14.627	-0.558	-0.558	0.000	0.000	0.000	0.000
415	A	468	ALA	0	-0.006	-0.023	16.730	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	469	VAL	0	0.008	0.028	18.835	0.024	0.024	0.000	0.000	0.000	0.000
417	A	470	VAL	0	-0.032	-0.021	19.722	-0.018	-0.018	0.000	0.000	0.000	0.000
418	A	471	THR	0	-0.023	0.009	22.550	0.022	0.022	0.000	0.000	0.000	0.000
419	A	472	TRP	0	0.014	-0.021	24.711	-0.012	-0.012	0.000	0.000	0.000	0.000
420	A	473	ASP	-1	-0.851	-0.923	27.077	-0.150	-0.150	0.000	0.000	0.000	0.000
421	A	474	GLU	-1	-0.868	-0.939	29.888	-0.156	-0.156	0.000	0.000	0.000	0.000
422	A	475	GLN	0	-0.027	-0.030	30.861	0.007	0.007	0.000	0.000	0.000	0.000
423	A	476	ALA	0	-0.010	0.005	32.158	0.011	0.011	0.000	0.000	0.000	0.000
424	A	477	ARG	1	0.752	0.888	27.549	0.168	0.168	0.000	0.000	0.000	0.000
425	A	478	THR	0	-0.007	-0.010	26.813	0.006	0.006	0.000	0.000	0.000	0.000
426	A	479	GLY	0	0.013	0.006	24.624	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	480	LEU	0	-0.019	-0.001	22.292	0.015	0.015	0.000	0.000	0.000	0.000
428	A	481	LEU	0	-0.041	0.011	15.509	-0.022	-0.022	0.000	0.000	0.000	0.000
429	A	482	LEU	0	0.001	-0.003	19.846	0.028	0.028	0.000	0.000	0.000	0.000
430	A	483	ALA	0	0.016	0.003	15.364	-0.037	-0.037	0.000	0.000	0.000	0.000
431	A	484	VAL	0	-0.003	-0.002	16.527	0.065	0.065	0.000	0.000	0.000	0.000
432	A	485	ASN	0	-0.031	-0.035	10.698	-0.150	-0.150	0.000	0.000	0.000	0.000
433	A	486	ARG	1	0.884	0.942	14.481	0.756	0.756	0.000	0.000	0.000	0.000
434	A	487	ASP	-1	-0.778	-0.868	13.201	-0.888	-0.888	0.000	0.000	0.000	0.000
435	A	488	ALA	0	0.045	0.015	15.285	0.037	0.037	0.000	0.000	0.000	0.000
436	A	489	ASN	0	-0.072	-0.042	15.448	0.111	0.111	0.000	0.000	0.000	0.000
437	A	490	THR	0	-0.089	-0.047	10.227	0.013	0.013	0.000	0.000	0.000	0.000
438	A	491	PRO	0	0.003	-0.011	7.615	-0.055	-0.055	0.000	0.000	0.000	0.000
439	A	492	HIS	1	0.809	0.907	6.470	2.021	2.021	0.000	0.000	0.000	0.000
440	A	493	THR	0	-0.033	-0.012	2.708	-2.667	-1.545	0.146	-0.551	-0.718	-0.004
441	A	494	LEU	0	0.050	0.016	5.369	-0.580	-0.600	-0.001	-0.003	0.024	0.000
442	A	495	THR	0	-0.020	-0.014	7.658	0.110	0.110	0.000	0.000	0.000	0.000
443	A	496	ILE	0	-0.006	-0.014	9.107	0.087	0.087	0.000	0.000	0.000	0.000
444	A	497	ASP	-1	-0.883	-0.954	12.669	-0.437	-0.437	0.000	0.000	0.000	0.000
445	A	498	LEU	0	0.018	-0.005	14.763	0.014	0.014	0.000	0.000	0.000	0.000
446	A	499	SER	0	-0.074	-0.025	17.889	0.077	0.077	0.000	0.000	0.000	0.000
447	A	500	GLY	0	0.029	0.010	19.886	-0.036	-0.036	0.000	0.000	0.000	0.000
448	A	501	LEU	0	-0.007	0.006	22.061	0.020	0.020	0.000	0.000	0.000	0.000
449	A	502	PRO	0	0.025	0.030	24.709	0.019	0.019	0.000	0.000	0.000	0.000
450	A	503	GLY	0	-0.014	-0.049	28.138	0.006	0.006	0.000	0.000	0.000	0.000
451	A	504	LEU	0	-0.019	0.018	30.899	0.003	0.003	0.000	0.000	0.000	0.000
452	A	505	PRO	0	-0.096	-0.040	32.262	0.006	0.006	0.000	0.000	0.000	0.000
453	A	506	GLY	0	0.003	0.007	30.089	0.005	0.005	0.000	0.000	0.000	0.000
454	A	507	LEU	0	0.073	0.039	21.987	0.001	0.001	0.000	0.000	0.000	0.000
455	A	508	GLY	0	-0.032	-0.022	25.038	0.024	0.024	0.000	0.000	0.000	0.000
456	A	509	THR	0	-0.045	-0.029	20.142	-0.031	-0.031	0.000	0.000	0.000	0.000
457	A	510	LEU	0	-0.025	-0.041	19.982	0.019	0.019	0.000	0.000	0.000	0.000
458	A	511	ALA	0	0.014	0.032	19.573	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	512	LEU	0	0.045	0.015	15.627	-0.030	-0.030	0.000	0.000	0.000	0.000
460	A	513	GLY	0	-0.041	-0.024	20.132	0.035	0.035	0.000	0.000	0.000	0.000
461	A	514	LYS	1	0.840	0.915	20.738	0.146	0.146	0.000	0.000	0.000	0.000
462	A	515	ALA	0	0.033	0.021	17.043	-0.034	-0.034	0.000	0.000	0.000	0.000
463	A	516	GLN	0	-0.057	-0.028	18.986	0.063	0.063	0.000	0.000	0.000	0.000
464	A	517	LEU	0	0.003	-0.008	13.726	-0.071	-0.071	0.000	0.000	0.000	0.000
465	A	518	LEU	0	-0.015	-0.003	17.365	0.054	0.054	0.000	0.000	0.000	0.000
466	A	519	HIS	0	-0.003	-0.028	15.572	-0.091	-0.091	0.000	0.000	0.000	0.000
467	A	520	GLU	-1	-0.884	-0.945	18.018	-0.045	-0.045	0.000	0.000	0.000	0.000
468	A	521	ASP	-1	-0.903	-0.942	17.486	-0.065	-0.065	0.000	0.000	0.000	0.000
469	A	522	ASP	-1	-0.917	-0.966	18.809	-0.130	-0.130	0.000	0.000	0.000	0.000
470	A	523	PRO	0	0.048	0.027	20.458	0.007	0.007	0.000	0.000	0.000	0.000
471	A	524	TYR	0	-0.028	-0.044	22.169	-0.006	-0.006	0.000	0.000	0.000	0.000
472	A	525	ARG	1	0.905	0.971	24.143	0.071	0.071	0.000	0.000	0.000	0.000
473	A	526	THR	0	0.005	-0.006	26.509	-0.012	-0.012	0.000	0.000	0.000	0.000
474	A	527	ASN	0	-0.008	0.019	28.266	0.017	0.017	0.000	0.000	0.000	0.000
475	A	528	THR	0	-0.008	-0.019	31.024	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	529	ALA	0	0.050	0.019	34.736	0.003	0.003	0.000	0.000	0.000	0.000
477	A	530	GLU	-1	-0.991	-0.996	36.410	-0.025	-0.025	0.000	0.000	0.000	0.000
478	A	531	ALA	0	-0.038	-0.015	32.644	0.007	0.007	0.000	0.000	0.000	0.000
479	A	532	PRO	0	0.011	0.000	32.620	-0.007	-0.007	0.000	0.000	0.000	0.000
480	A	533	GLU	-1	-0.973	-0.992	29.789	-0.057	-0.057	0.000	0.000	0.000	0.000
481	A	534	ALA	0	-0.062	-0.011	28.523	0.008	0.008	0.000	0.000	0.000	0.000
482	A	535	VAL	0	-0.042	-0.027	23.411	0.002	0.002	0.000	0.000	0.000	0.000
483	A	536	THR	0	0.030	0.015	24.404	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	537	PRO	0	-0.025	-0.007	21.464	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	538	GLN	0	0.005	0.009	18.713	0.049	0.049	0.000	0.000	0.000	0.000
486	A	539	PRO	0	-0.027	-0.022	18.958	-0.037	-0.037	0.000	0.000	0.000	0.000
487	A	540	LEU	0	-0.017	-0.009	12.327	0.022	0.022	0.000	0.000	0.000	0.000
488	A	541	ASP	-1	-0.951	-0.976	11.492	0.480	0.480	0.000	0.000	0.000	0.000
489	A	542	ILE	0	-0.036	-0.010	11.264	-0.087	-0.087	0.000	0.000	0.000	0.000
490	A	543	ALA	0	0.000	-0.009	9.333	0.107	0.107	0.000	0.000	0.000	0.000
491	A	544	MET	0	-0.065	-0.017	10.428	-0.066	-0.066	0.000	0.000	0.000	0.000
492	A	545	ASN	0	0.028	0.004	10.100	0.024	0.024	0.000	0.000	0.000	0.000
493	A	546	ALA	0	-0.041	-0.035	12.536	-0.016	-0.016	0.000	0.000	0.000	0.000
494	A	547	THR	0	-0.075	-0.042	14.385	0.031	0.031	0.000	0.000	0.000	0.000
495	A	548	GLY	0	-0.007	0.036	13.887	-0.060	-0.060	0.000	0.000	0.000	0.000
496	A	549	THR	0	0.006	0.003	10.969	0.058	0.058	0.000	0.000	0.000	0.000
497	A	550	CYS	0	0.022	0.009	11.676	0.148	0.148	0.000	0.000	0.000	0.000
498	A	551	THR	0	-0.056	-0.019	6.120	-0.215	-0.215	0.000	0.000	0.000	0.000
499	A	552	ALA	0	0.074	0.029	8.080	0.428	0.428	0.000	0.000	0.000	0.000
500	A	553	THR	0	-0.010	0.005	5.851	-0.708	-0.708	0.000	0.000	0.000	0.000
501	A	554	LEU	0	0.001	0.005	7.485	0.336	0.336	0.000	0.000	0.000	0.000
502	A	555	PRO	0	0.013	0.014	9.571	-0.275	-0.275	0.000	0.000	0.000	0.000
503	A	556	ALA	0	0.000	0.017	11.239	-0.052	-0.052	0.000	0.000	0.000	0.000
504	A	557	ILE	0	0.009	0.015	13.558	0.105	0.105	0.000	0.000	0.000	0.000
505	A	558	SER	0	-0.034	-0.028	13.406	0.049	0.049	0.000	0.000	0.000	0.000
506	A	559	TRP	0	0.066	0.033	16.225	-0.068	-0.068	0.000	0.000	0.000	0.000
507	A	560	ILE	0	-0.015	-0.008	13.632	0.038	0.038	0.000	0.000	0.000	0.000
508	A	561	SER	0	0.008	0.013	17.092	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	562	VAL	0	0.033	0.020	16.202	0.030	0.030	0.000	0.000	0.000	0.000
510	A	563	GLU	-1	-0.802	-0.888	19.204	-0.182	-0.182	0.000	0.000	0.000	0.000
511	A	564	PHE	0	-0.004	-0.004	20.111	0.012	0.012	0.000	0.000	0.000	0.000
512	A	565	HIS	0	0.004	0.018	22.235	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:42:THR)