FMO DATABASE

FMODB ID: YV782

Calculation Name: 5IMY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IMY

Chain ID: A

ChEMBL ID:

UniProt ID: P13987

Base Structure: X-ray

Registration Date: 2023-09-23

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	472
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7727662.69296
FMO2-HF: Nuclear repulsion	7544496.220329
FMO2-HF: Total energy	-183166.472631
FMO2-MP2: Total energy	-183706.261848

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.
0.579	2.017	-0.016	-0.712	-0.709	0

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 : 0.058 / q_NPA : 0.016

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].
3	A	44	CYS	0	-0.113	-0.024	3.884	-0.535	0.839	-0.015	-0.711	-0.648
4	A	45	ALA	0	0.066	0.023	4.961	1.032	1.096	-0.001	-0.001	-0.061
5	A	46	ALA	0	0.061	0.024	6.192	-0.139	-0.139	0.000	0.000	0.000
6	A	47	LYS	1	0.912	0.953	7.951	0.300	0.300	0.000	0.000	0.000
7	A	48	LYS	1	0.851	0.915	10.733	-0.076	-0.076	0.000	0.000	0.000
8	A	49	ASP	-1	-0.838	-0.920	11.978	-0.193	-0.193	0.000	0.000	0.000
9	A	50	SER	0	0.018	-0.004	13.230	-0.005	-0.005	0.000	0.000	0.000
10	A	51	LEU	0	-0.078	-0.032	15.032	0.009	0.009	0.000	0.000	0.000
11	A	52	ASN	0	0.040	0.021	16.148	0.017	0.017	0.000	0.000	0.000
12	A	53	ASN	0	0.031	0.019	16.603	0.026	0.026	0.000	0.000	0.000
13	A	54	TYR	0	-0.050	-0.035	19.453	0.006	0.006	0.000	0.000	0.000
14	A	55	LEU	0	-0.051	-0.036	20.379	0.008	0.008	0.000	0.000	0.000
15	A	56	TRP	0	0.040	0.009	18.742	0.007	0.007	0.000	0.000	0.000
16	A	57	ASP	-1	-0.888	-0.932	23.184	-0.092	-0.092	0.000	0.000	0.000
17	A	58	LEU	0	-0.105	-0.046	25.627	0.003	0.003	0.000	0.000	0.000
18	A	59	GLN	0	0.010	0.005	27.959	0.007	0.007	0.000	0.000	0.000
19	A	60	TYR	0	0.001	-0.008	29.524	-0.001	-0.001	0.000	0.000	0.000
20	A	61	ASP	-1	-0.740	-0.838	34.171	-0.023	-0.023	0.000	0.000	0.000
21	A	62	LYS	1	0.772	0.861	33.278	0.019	0.019	0.000	0.000	0.000
22	A	63	THR	0	-0.026	-0.020	36.850	0.003	0.003	0.000	0.000	0.000
23	A	64	ASN	0	-0.055	-0.064	40.699	0.002	0.002	0.000	0.000	0.000
24	A	65	ILE	0	-0.074	-0.011	35.271	0.000	0.000	0.000	0.000	0.000
25	A	66	LEU	0	-0.028	-0.017	36.480	0.001	0.001	0.000	0.000	0.000
26	A	67	ALA	0	0.014	0.019	40.440	0.002	0.002	0.000	0.000	0.000
27	A	68	ARG	1	0.843	0.913	44.096	0.008	0.008	0.000	0.000	0.000
28	A	69	HIS	0	0.027	0.010	46.338	0.001	0.001	0.000	0.000	0.000
29	A	70	GLY	0	-0.019	-0.007	50.300	0.000	0.000	0.000	0.000	0.000
30	A	71	GLU	-1	-0.884	-0.928	53.575	-0.010	-0.010	0.000	0.000	0.000
31	A	72	THR	0	-0.036	-0.032	57.031	0.000	0.000	0.000	0.000	0.000
32	A	73	ILE	0	-0.057	-0.034	58.870	0.000	0.000	0.000	0.000	0.000
33	A	74	GLU	-1	-0.783	-0.879	62.639	-0.012	-0.012	0.000	0.000	0.000
34	A	75	ASN	0	-0.019	-0.029	65.251	0.001	0.001	0.000	0.000	0.000
35	A	76	LYS	1	0.884	0.933	66.570	0.009	0.009	0.000	0.000	0.000
36	A	77	PHE	0	0.059	0.030	69.135	0.000	0.000	0.000	0.000	0.000
37	A	78	SER	0	-0.047	-0.024	71.929	0.000	0.000	0.000	0.000	0.000
38	A	79	SER	0	-0.021	-0.024	74.572	0.000	0.000	0.000	0.000	0.000
39	A	80	ASP	-1	-0.835	-0.890	77.153	-0.004	-0.004	0.000	0.000	0.000
40	A	81	SER	0	-0.092	-0.051	79.751	0.000	0.000	0.000	0.000	0.000
41	A	82	PHE	0	0.038	0.019	79.314	0.000	0.000	0.000	0.000	0.000
42	A	83	ASN	0	0.028	0.007	84.514	0.000	0.000	0.000	0.000	0.000
43	A	84	LYS	1	0.961	0.984	84.093	0.001	0.001	0.000	0.000	0.000
44	A	85	ASN	0	-0.032	-0.033	86.581	0.000	0.000	0.000	0.000	0.000
45	A	86	GLY	0	0.064	0.032	89.076	0.000	0.000	0.000	0.000	0.000
46	A	87	GLU	-1	-0.883	-0.918	82.396	-0.001	-0.001	0.000	0.000	0.000
47	A	88	PHE	0	0.019	0.019	83.916	0.000	0.000	0.000	0.000	0.000
48	A	89	VAL	0	-0.016	-0.015	79.294	0.000	0.000	0.000	0.000	0.000
49	A	90	VAL	0	0.004	0.002	78.231	0.000	0.000	0.000	0.000	0.000
50	A	91	VAL	0	-0.007	-0.006	75.153	0.000	0.000	0.000	0.000	0.000
51	A	92	GLU	-1	-0.769	-0.857	71.483	-0.005	-0.005	0.000	0.000	0.000
52	A	93	HIS	0	-0.005	-0.014	70.702	0.000	0.000	0.000	0.000	0.000
53	A	94	GLN	0	0.029	-0.010	67.302	0.000	0.000	0.000	0.000	0.000
54	A	95	LYS	1	0.822	0.940	60.408	0.011	0.011	0.000	0.000	0.000
55	A	96	LYS	1	0.834	0.906	61.993	0.005	0.005	0.000	0.000	0.000
56	A	97	ASN	0	0.003	-0.023	55.678	0.000	0.000	0.000	0.000	0.000
57	A	98	ILE	0	-0.051	-0.002	54.602	0.001	0.001	0.000	0.000	0.000
58	A	99	THR	0	0.038	-0.002	50.734	-0.001	-0.001	0.000	0.000	0.000
59	A	100	ASN	0	-0.013	-0.001	49.818	0.001	0.001	0.000	0.000	0.000
60	A	101	THR	0	0.001	-0.021	44.564	-0.002	-0.002	0.000	0.000	0.000
61	A	102	THR	0	0.007	0.016	44.793	0.002	0.002	0.000	0.000	0.000
62	A	103	SER	0	0.094	0.049	39.727	-0.002	-0.002	0.000	0.000	0.000
63	A	104	ASN	0	-0.021	0.005	40.795	0.001	0.001	0.000	0.000	0.000
64	A	105	LEU	0	0.034	0.033	39.652	0.000	0.000	0.000	0.000	0.000
65	A	106	SER	0	0.032	0.008	43.227	0.002	0.002	0.000	0.000	0.000
66	A	107	VAL	0	0.033	0.039	41.754	-0.001	-0.001	0.000	0.000	0.000
67	A	108	THR	0	0.001	-0.012	44.265	0.000	0.000	0.000	0.000	0.000
68	A	109	SER	0	0.004	-0.011	44.743	0.001	0.001	0.000	0.000	0.000
69	A	110	ALA	0	-0.020	0.002	45.335	0.000	0.000	0.000	0.000	0.000
70	A	111	ASN	0	-0.011	-0.012	41.214	0.001	0.001	0.000	0.000	0.000
71	A	112	ASP	-1	-0.786	-0.891	40.022	0.016	0.016	0.000	0.000	0.000
72	A	113	ASP	-1	-0.921	-0.958	38.845	0.009	0.009	0.000	0.000	0.000
73	A	114	ARG	1	0.793	0.874	35.715	0.003	0.003	0.000	0.000	0.000
74	A	115	VAL	0	-0.009	0.012	35.293	0.001	0.001	0.000	0.000	0.000
75	A	116	TYR	0	0.012	-0.001	30.344	0.003	0.003	0.000	0.000	0.000
76	A	117	PRO	0	0.052	0.026	32.861	-0.002	-0.002	0.000	0.000	0.000
77	A	118	GLY	0	0.074	0.039	29.073	0.004	0.004	0.000	0.000	0.000
78	A	119	ALA	0	-0.040	-0.003	28.417	0.001	0.001	0.000	0.000	0.000
79	A	120	LEU	0	-0.005	-0.011	24.805	-0.001	-0.001	0.000	0.000	0.000
80	A	121	PHE	0	0.012	-0.012	29.491	-0.001	-0.001	0.000	0.000	0.000
81	A	122	ARG	1	0.830	0.915	30.421	0.026	0.026	0.000	0.000	0.000
82	A	123	ALA	0	0.021	0.016	32.620	0.003	0.003	0.000	0.000	0.000
83	A	124	ASP	-1	-0.786	-0.892	35.089	-0.022	-0.022	0.000	0.000	0.000
84	A	125	LYS	1	0.858	0.911	37.371	0.018	0.018	0.000	0.000	0.000
85	A	126	ASN	0	-0.030	-0.037	38.565	0.003	0.003	0.000	0.000	0.000
86	A	127	LEU	0	0.000	0.006	35.958	0.002	0.002	0.000	0.000	0.000
87	A	128	MET	0	-0.004	0.016	39.466	0.002	0.002	0.000	0.000	0.000
88	A	129	ASP	-1	-0.882	-0.929	42.592	-0.013	-0.013	0.000	0.000	0.000
89	A	130	ASN	0	-0.088	-0.053	42.588	0.002	0.002	0.000	0.000	0.000
90	A	131	MET	0	-0.008	0.000	41.931	0.003	0.003	0.000	0.000	0.000
91	A	132	PRO	0	0.044	0.037	36.345	-0.002	-0.002	0.000	0.000	0.000
92	A	133	SER	0	-0.017	-0.004	35.084	0.001	0.001	0.000	0.000	0.000
93	A	134	LEU	0	0.030	0.007	31.256	0.000	0.000	0.000	0.000	0.000
94	A	135	ILE	0	-0.015	0.008	26.160	-0.006	-0.006	0.000	0.000	0.000
95	A	136	SER	0	-0.008	-0.003	27.497	0.004	0.004	0.000	0.000	0.000
96	A	137	ALA	0	0.040	0.019	22.558	-0.008	-0.008	0.000	0.000	0.000
97	A	138	ASN	0	-0.015	-0.023	19.754	0.015	0.015	0.000	0.000	0.000
98	A	139	ARG	1	0.812	0.897	20.698	-0.040	-0.040	0.000	0.000	0.000
99	A	140	ALA	0	0.038	0.027	18.429	0.013	0.013	0.000	0.000	0.000
100	A	141	PRO	0	-0.025	-0.036	19.751	-0.016	-0.016	0.000	0.000	0.000
101	A	142	ILE	0	-0.001	0.013	22.366	-0.002	-0.002	0.000	0.000	0.000
102	A	143	THR	0	0.035	0.022	24.997	0.003	0.003	0.000	0.000	0.000
103	A	144	LEU	0	-0.026	-0.003	27.327	-0.008	-0.008	0.000	0.000	0.000
104	A	145	SER	0	-0.020	-0.025	31.013	0.004	0.004	0.000	0.000	0.000
105	A	146	VAL	0	-0.027	-0.020	34.008	-0.004	-0.004	0.000	0.000	0.000
106	A	147	ASP	-1	-0.792	-0.867	37.833	0.027	0.027	0.000	0.000	0.000
107	A	148	LEU	0	0.002	0.004	40.527	-0.002	-0.002	0.000	0.000	0.000
108	A	149	PRO	0	-0.015	0.006	42.506	0.002	0.002	0.000	0.000	0.000
109	A	150	GLY	0	0.010	0.008	44.312	-0.001	-0.001	0.000	0.000	0.000
110	A	151	PHE	0	-0.050	-0.032	39.066	0.001	0.001	0.000	0.000	0.000
111	A	152	HIS	0	0.032	0.017	37.960	-0.002	-0.002	0.000	0.000	0.000
112	A	153	GLY	0	0.019	-0.004	35.406	0.000	0.000	0.000	0.000	0.000
113	A	154	GLY	0	0.025	0.014	32.386	0.004	0.004	0.000	0.000	0.000
114	A	155	GLU	-1	-0.790	-0.852	33.018	0.055	0.055	0.000	0.000	0.000
115	A	156	SER	0	0.031	0.033	35.648	0.001	0.001	0.000	0.000	0.000
116	A	157	ALA	0	0.021	0.010	31.273	-0.003	-0.003	0.000	0.000	0.000
117	A	158	VAL	0	-0.001	0.002	30.737	0.003	0.003	0.000	0.000	0.000
118	A	159	THR	0	0.012	0.005	24.127	-0.002	-0.002	0.000	0.000	0.000
119	A	160	VAL	0	-0.018	-0.002	27.205	0.004	0.004	0.000	0.000	0.000
120	A	161	GLN	0	0.036	-0.001	22.709	0.013	0.013	0.000	0.000	0.000
121	A	162	ARG	1	0.878	0.942	22.875	-0.050	-0.050	0.000	0.000	0.000
122	A	163	PRO	0	0.008	0.029	24.583	-0.007	-0.007	0.000	0.000	0.000
123	A	164	THR	0	-0.004	-0.019	27.724	-0.007	-0.007	0.000	0.000	0.000
124	A	165	LYS	1	0.877	0.961	30.639	-0.015	-0.015	0.000	0.000	0.000
125	A	166	SER	0	0.027	0.018	33.959	0.002	0.002	0.000	0.000	0.000
126	A	167	SER	0	0.014	0.005	29.258	0.001	0.001	0.000	0.000	0.000
127	A	168	VAL	0	0.026	0.011	30.749	0.003	0.003	0.000	0.000	0.000
128	A	169	THR	0	-0.019	-0.024	33.033	0.000	0.000	0.000	0.000	0.000
129	A	170	SER	0	-0.027	-0.008	34.869	0.000	0.000	0.000	0.000	0.000
130	A	171	ALA	0	0.019	0.011	32.507	0.001	0.001	0.000	0.000	0.000
131	A	172	VAL	0	0.005	0.006	34.580	0.001	0.001	0.000	0.000	0.000
132	A	173	ASN	0	0.015	0.000	37.124	-0.001	-0.001	0.000	0.000	0.000
133	A	174	GLY	0	0.008	0.011	37.464	-0.001	-0.001	0.000	0.000	0.000
134	A	175	LEU	0	-0.042	-0.014	35.118	0.000	0.000	0.000	0.000	0.000
135	A	176	VAL	0	0.038	0.010	38.083	-0.001	-0.001	0.000	0.000	0.000
136	A	177	SER	0	-0.047	-0.010	41.429	-0.002	-0.002	0.000	0.000	0.000
137	A	178	LYS	1	0.902	0.944	35.672	-0.059	-0.059	0.000	0.000	0.000
138	A	179	TRP	0	-0.014	-0.011	41.366	-0.001	-0.001	0.000	0.000	0.000
139	A	180	ASN	0	-0.005	-0.037	43.146	-0.003	-0.003	0.000	0.000	0.000
140	A	181	ALA	0	-0.031	-0.010	44.189	-0.001	-0.001	0.000	0.000	0.000
141	A	182	GLN	0	-0.073	-0.049	40.596	0.001	0.001	0.000	0.000	0.000
142	A	183	TYR	0	-0.053	-0.054	41.336	-0.001	-0.001	0.000	0.000	0.000
143	A	184	GLY	0	0.019	0.031	47.087	-0.002	-0.002	0.000	0.000	0.000
144	A	185	ALA	0	-0.014	-0.003	49.206	-0.002	-0.002	0.000	0.000	0.000
145	A	186	SER	0	-0.026	-0.006	50.176	-0.001	-0.001	0.000	0.000	0.000
146	A	187	HIS	0	0.023	0.004	47.924	-0.001	-0.001	0.000	0.000	0.000
147	A	188	HIS	0	-0.025	-0.018	50.314	-0.001	-0.001	0.000	0.000	0.000
148	A	189	VAL	0	-0.017	-0.007	47.522	-0.001	-0.001	0.000	0.000	0.000
149	A	190	ALA	0	-0.006	0.000	50.807	-0.001	-0.001	0.000	0.000	0.000
150	A	191	ALA	0	-0.020	-0.008	50.222	0.000	0.000	0.000	0.000	0.000
151	A	192	ARG	1	0.969	0.987	44.697	-0.017	-0.017	0.000	0.000	0.000
152	A	193	MET	0	-0.058	-0.017	49.869	-0.001	-0.001	0.000	0.000	0.000
153	A	194	GLN	0	-0.008	0.000	47.029	0.001	0.001	0.000	0.000	0.000
154	A	195	TYR	0	-0.052	-0.067	52.070	0.001	0.001	0.000	0.000	0.000
155	A	196	ASP	-1	-0.857	-0.903	51.111	0.001	0.001	0.000	0.000	0.000
156	A	197	SER	0	-0.008	-0.038	54.535	0.000	0.000	0.000	0.000	0.000
157	A	198	ALA	0	-0.009	-0.004	57.391	-0.001	-0.001	0.000	0.000	0.000
158	A	199	SER	0	0.036	0.014	59.435	0.000	0.000	0.000	0.000	0.000
159	A	200	ALA	0	-0.035	-0.006	61.556	0.000	0.000	0.000	0.000	0.000
160	A	201	GLN	0	0.011	0.006	62.078	0.000	0.000	0.000	0.000	0.000
161	A	202	SER	0	0.026	0.000	60.155	0.000	0.000	0.000	0.000	0.000
162	A	203	MET	0	0.062	0.041	56.949	0.000	0.000	0.000	0.000	0.000
163	A	204	ASN	0	-0.036	-0.022	55.739	0.000	0.000	0.000	0.000	0.000
164	A	205	GLN	0	0.085	0.047	55.136	0.000	0.000	0.000	0.000	0.000
165	A	206	LEU	0	0.009	0.006	55.699	0.000	0.000	0.000	0.000	0.000
166	A	207	LYS	1	0.882	0.938	52.209	0.009	0.009	0.000	0.000	0.000
167	A	208	ALA	0	-0.021	0.013	51.068	0.000	0.000	0.000	0.000	0.000
168	A	209	LYS	1	0.836	0.918	50.801	0.001	0.001	0.000	0.000	0.000
169	A	210	PHE	0	-0.026	-0.027	51.030	0.001	0.001	0.000	0.000	0.000
170	A	211	GLY	0	0.045	0.037	48.181	0.001	0.001	0.000	0.000	0.000
171	A	212	ALA	0	-0.030	-0.013	47.330	0.000	0.000	0.000	0.000	0.000
172	A	213	ASP	-1	-0.770	-0.887	47.612	-0.002	-0.002	0.000	0.000	0.000
173	A	214	PHE	0	0.033	0.015	49.878	0.001	0.001	0.000	0.000	0.000
174	A	215	ALA	0	0.015	-0.016	52.853	0.001	0.001	0.000	0.000	0.000
175	A	216	LYS	1	0.892	0.956	52.133	0.001	0.001	0.000	0.000	0.000
176	A	217	ILE	0	-0.013	-0.002	49.671	0.001	0.001	0.000	0.000	0.000
177	A	218	GLY	0	0.045	0.024	54.261	0.001	0.001	0.000	0.000	0.000
178	A	219	VAL	0	-0.018	-0.010	57.457	0.000	0.000	0.000	0.000	0.000
179	A	220	PRO	0	0.015	0.008	57.828	0.000	0.000	0.000	0.000	0.000
180	A	221	LEU	0	0.001	-0.003	58.754	0.000	0.000	0.000	0.000	0.000
181	A	222	LYS	1	0.831	0.909	62.385	-0.002	-0.002	0.000	0.000	0.000
182	A	223	ILE	0	-0.003	0.002	60.176	0.000	0.000	0.000	0.000	0.000
183	A	224	ASP	-1	-0.819	-0.900	64.670	-0.003	-0.003	0.000	0.000	0.000
184	A	225	PHE	0	0.015	-0.019	60.804	0.000	0.000	0.000	0.000	0.000
185	A	226	ASP	-1	-0.825	-0.890	66.942	-0.005	-0.005	0.000	0.000	0.000
186	A	227	ALA	0	0.014	0.010	70.354	0.000	0.000	0.000	0.000	0.000
187	A	228	VAL	0	-0.058	-0.022	67.455	0.000	0.000	0.000	0.000	0.000
188	A	229	HIS	1	0.804	0.875	65.789	0.005	0.005	0.000	0.000	0.000
189	A	230	LYS	1	0.844	0.923	71.129	0.003	0.003	0.000	0.000	0.000
190	A	231	GLY	0	0.006	0.004	73.697	0.000	0.000	0.000	0.000	0.000
191	A	232	GLU	-1	-0.911	-0.959	74.929	-0.002	-0.002	0.000	0.000	0.000
192	A	233	LYS	1	0.812	0.881	70.905	0.000	0.000	0.000	0.000	0.000
193	A	234	GLN	0	-0.033	-0.013	69.903	-0.001	-0.001	0.000	0.000	0.000
194	A	235	THR	0	-0.017	-0.044	64.608	0.000	0.000	0.000	0.000	0.000
195	A	236	GLN	0	-0.082	-0.043	62.086	0.000	0.000	0.000	0.000	0.000
196	A	237	ILE	0	-0.001	0.007	57.816	0.000	0.000	0.000	0.000	0.000
197	A	238	VAL	0	-0.002	-0.006	57.275	0.000	0.000	0.000	0.000	0.000
198	A	239	ASN	0	-0.026	0.003	50.788	0.001	0.001	0.000	0.000	0.000
199	A	240	PHE	0	0.068	0.007	54.116	0.000	0.000	0.000	0.000	0.000
200	A	241	LYS	1	0.903	0.963	46.536	-0.005	-0.005	0.000	0.000	0.000
201	A	242	GLN	0	0.015	0.003	50.876	0.000	0.000	0.000	0.000	0.000
202	A	243	THR	0	0.013	0.010	44.679	0.001	0.001	0.000	0.000	0.000
203	A	244	TYR	0	-0.041	-0.039	47.060	0.000	0.000	0.000	0.000	0.000
204	A	245	TYR	0	0.023	0.014	41.089	0.001	0.001	0.000	0.000	0.000
205	A	246	THR	0	-0.066	-0.068	39.175	-0.003	-0.003	0.000	0.000	0.000
206	A	247	VAL	0	-0.040	-0.014	34.941	0.002	0.002	0.000	0.000	0.000
207	A	248	SER	0	-0.010	-0.015	32.902	-0.005	-0.005	0.000	0.000	0.000
208	A	249	VAL	0	-0.068	-0.046	28.135	0.004	0.004	0.000	0.000	0.000
209	A	250	ASP	-1	-0.859	-0.924	27.003	0.057	0.057	0.000	0.000	0.000
210	A	251	ALA	0	-0.010	-0.011	26.789	-0.004	-0.004	0.000	0.000	0.000
211	A	252	PRO	0	-0.037	-0.029	23.521	0.007	0.007	0.000	0.000	0.000
212	A	253	ASP	-1	-0.932	-0.936	19.008	0.062	0.062	0.000	0.000	0.000
213	A	254	SER	0	-0.022	-0.033	17.782	-0.017	-0.017	0.000	0.000	0.000
214	A	255	PRO	0	-0.028	-0.007	20.113	0.006	0.006	0.000	0.000	0.000
215	A	256	ALA	0	-0.012	-0.008	16.205	-0.002	-0.002	0.000	0.000	0.000
216	A	257	ASP	-1	-0.809	-0.889	16.258	0.118	0.118	0.000	0.000	0.000
217	A	258	PHE	0	0.094	0.064	18.052	-0.016	-0.016	0.000	0.000	0.000
218	A	259	PHE	0	-0.057	-0.036	18.614	0.003	0.003	0.000	0.000	0.000
219	A	260	ALA	0	0.026	0.009	16.538	0.018	0.018	0.000	0.000	0.000
220	A	261	PRO	0	0.065	0.022	11.495	-0.038	-0.038	0.000	0.000	0.000
221	A	263	THR	0	-0.034	-0.033	12.496	-0.071	-0.071	0.000	0.000	0.000
222	A	264	THR	0	0.022	0.023	15.292	-0.034	-0.034	0.000	0.000	0.000
223	A	265	PRO	0	0.080	0.044	16.460	0.019	0.019	0.000	0.000	0.000
224	A	266	ASP	-1	-0.840	-0.916	19.579	-0.149	-0.149	0.000	0.000	0.000
225	A	267	SER	0	-0.018	0.007	19.924	0.012	0.012	0.000	0.000	0.000
226	A	268	LEU	0	-0.009	0.008	20.906	0.014	0.014	0.000	0.000	0.000
227	A	269	LYS	1	0.972	0.977	23.441	0.128	0.128	0.000	0.000	0.000
228	A	270	ASN	0	-0.044	-0.033	24.933	0.001	0.001	0.000	0.000	0.000
229	A	271	ARG	1	0.839	0.918	23.488	0.051	0.051	0.000	0.000	0.000
230	A	272	GLY	0	-0.017	0.002	28.228	0.008	0.008	0.000	0.000	0.000
231	A	273	VAL	0	0.005	0.002	26.284	0.006	0.006	0.000	0.000	0.000
232	A	274	ASP	-1	-0.746	-0.858	26.651	-0.061	-0.061	0.000	0.000	0.000
233	A	275	ASN	0	0.004	-0.012	28.821	0.003	0.003	0.000	0.000	0.000
234	A	276	LYS	1	0.945	0.975	31.029	0.049	0.049	0.000	0.000	0.000
235	A	277	ARG	1	0.795	0.898	32.056	0.051	0.051	0.000	0.000	0.000
236	A	278	PRO	0	0.054	0.035	29.918	0.000	0.000	0.000	0.000	0.000
237	A	279	PRO	0	-0.001	0.009	25.911	0.004	0.004	0.000	0.000	0.000
238	A	280	VAL	0	-0.013	-0.004	28.861	0.001	0.001	0.000	0.000	0.000
239	A	281	TYR	0	-0.019	-0.039	28.195	0.002	0.002	0.000	0.000	0.000
240	A	282	VAL	0	-0.039	-0.011	30.318	-0.002	-0.002	0.000	0.000	0.000
241	A	283	SER	0	0.031	0.005	31.755	0.005	0.005	0.000	0.000	0.000
242	A	284	ASN	0	-0.003	-0.006	32.752	0.004	0.004	0.000	0.000	0.000
243	A	285	VAL	0	-0.010	-0.010	35.884	-0.003	-0.003	0.000	0.000	0.000
244	A	286	ALA	0	0.028	0.034	38.668	0.003	0.003	0.000	0.000	0.000
245	A	287	TYR	0	0.010	-0.016	38.817	-0.001	-0.001	0.000	0.000	0.000
246	A	288	GLY	0	0.002	-0.008	44.083	0.000	0.000	0.000	0.000	0.000
247	A	289	ARG	1	0.800	0.907	47.866	-0.012	-0.012	0.000	0.000	0.000
248	A	290	SER	0	-0.016	-0.032	49.974	-0.001	-0.001	0.000	0.000	0.000
249	A	291	MET	0	-0.008	0.000	52.010	0.000	0.000	0.000	0.000	0.000
250	A	292	TYR	0	0.016	0.022	51.105	-0.001	-0.001	0.000	0.000	0.000
251	A	293	VAL	0	-0.005	-0.010	56.741	0.000	0.000	0.000	0.000	0.000
252	A	294	LYS	1	0.820	0.919	60.365	-0.001	-0.001	0.000	0.000	0.000
253	A	295	PHE	0	0.056	0.027	61.713	0.000	0.000	0.000	0.000	0.000
254	A	296	ASP	-1	-0.849	-0.914	66.039	0.000	0.000	0.000	0.000	0.000
255	A	297	THR	0	0.029	-0.006	69.057	0.000	0.000	0.000	0.000	0.000
256	A	298	THR	0	0.038	0.014	72.753	0.000	0.000	0.000	0.000	0.000
257	A	299	SER	0	-0.036	-0.009	74.777	0.000	0.000	0.000	0.000	0.000
258	A	300	LYS	1	0.899	0.957	75.060	0.001	0.001	0.000	0.000	0.000
259	A	301	SER	0	-0.039	-0.021	75.637	0.000	0.000	0.000	0.000	0.000
260	A	302	THR	0	0.078	0.022	73.286	0.000	0.000	0.000	0.000	0.000
261	A	303	ASP	-1	-0.858	-0.911	70.899	0.000	0.000	0.000	0.000	0.000
262	A	304	PHE	0	-0.020	0.000	67.664	0.000	0.000	0.000	0.000	0.000
263	A	305	GLN	0	0.068	0.032	64.401	0.000	0.000	0.000	0.000	0.000
264	A	306	ALA	0	0.034	0.024	65.894	0.000	0.000	0.000	0.000	0.000
265	A	307	ALA	0	0.018	0.009	67.348	0.000	0.000	0.000	0.000	0.000
266	A	308	VAL	0	-0.006	-0.002	63.964	0.001	0.001	0.000	0.000	0.000
267	A	309	GLU	-1	-0.743	-0.829	60.255	0.003	0.003	0.000	0.000	0.000
268	A	310	ALA	0	-0.015	-0.008	63.225	0.001	0.001	0.000	0.000	0.000
269	A	311	ALA	0	0.040	0.014	65.366	0.001	0.001	0.000	0.000	0.000
270	A	312	ILE	0	-0.057	-0.018	59.717	0.001	0.001	0.000	0.000	0.000
271	A	313	LYS	1	0.838	0.909	59.457	-0.003	-0.003	0.000	0.000	0.000
272	A	314	GLY	0	-0.040	0.000	62.141	0.001	0.001	0.000	0.000	0.000
273	A	315	VAL	0	0.028	0.001	64.980	0.000	0.000	0.000	0.000	0.000
274	A	316	GLU	-1	-0.798	-0.859	67.485	0.006	0.006	0.000	0.000	0.000
275	A	317	ILE	0	-0.037	-0.012	69.204	0.000	0.000	0.000	0.000	0.000
276	A	318	LYS	1	0.782	0.826	71.999	-0.006	-0.006	0.000	0.000	0.000
277	A	319	PRO	0	0.108	0.051	75.116	0.000	0.000	0.000	0.000	0.000
278	A	320	ASN	0	-0.042	0.015	77.589	0.000	0.000	0.000	0.000	0.000
279	A	321	THR	0	0.009	-0.013	78.931	0.000	0.000	0.000	0.000	0.000
280	A	322	GLU	-1	-0.891	-0.945	74.906	0.002	0.002	0.000	0.000	0.000
281	A	323	PHE	0	0.103	0.046	71.726	0.000	0.000	0.000	0.000	0.000
282	A	324	HIS	0	0.008	0.014	74.553	0.000	0.000	0.000	0.000	0.000
283	A	325	ARG	1	0.873	0.921	75.893	-0.002	-0.002	0.000	0.000	0.000
284	A	326	ILE	0	0.005	0.012	72.724	0.000	0.000	0.000	0.000	0.000
285	A	327	LEU	0	0.016	0.024	69.704	0.000	0.000	0.000	0.000	0.000
286	A	328	GLN	0	-0.011	-0.005	73.006	0.000	0.000	0.000	0.000	0.000
287	A	329	ASN	0	-0.076	-0.035	75.293	0.000	0.000	0.000	0.000	0.000
288	A	330	THR	0	-0.042	-0.012	69.042	-0.001	-0.001	0.000	0.000	0.000
289	A	331	SER	0	-0.015	0.011	70.638	0.000	0.000	0.000	0.000	0.000
290	A	332	VAL	0	-0.017	-0.026	64.763	0.000	0.000	0.000	0.000	0.000
291	A	333	CYS	0	-0.090	-0.004	64.201	0.000	0.000	0.000	0.000	0.000
292	A	334	ALA	0	0.036	0.001	60.757	0.000	0.000	0.000	0.000	0.000
293	A	335	VAL	0	-0.011	-0.017	57.149	0.000	0.000	0.000	0.000	0.000
294	A	336	ILE	0	0.009	0.001	54.617	0.000	0.000	0.000	0.000	0.000
295	A	337	LEU	0	-0.041	-0.019	50.550	0.000	0.000	0.000	0.000	0.000
296	A	338	GLY	0	0.015	-0.009	50.348	0.001	0.001	0.000	0.000	0.000
297	A	339	GLY	0	-0.008	0.001	49.064	0.000	0.000	0.000	0.000	0.000
298	A	340	SER	0	-0.001	0.015	50.067	0.000	0.000	0.000	0.000	0.000
299	A	341	ALA	0	-0.012	-0.020	52.569	0.000	0.000	0.000	0.000	0.000
300	A	342	ASN	0	0.027	0.011	53.357	0.000	0.000	0.000	0.000	0.000
301	A	343	GLY	0	0.041	0.028	56.383	0.000	0.000	0.000	0.000	0.000
302	A	344	ALA	0	-0.004	-0.007	58.182	0.000	0.000	0.000	0.000	0.000
303	A	345	ALA	0	0.041	0.037	60.420	0.000	0.000	0.000	0.000	0.000
304	A	346	LYS	1	0.915	0.939	62.548	-0.007	-0.007	0.000	0.000	0.000
305	A	347	VAL	0	0.040	0.029	65.058	0.000	0.000	0.000	0.000	0.000
306	A	349	THR	0	0.000	-0.006	66.645	0.000	0.000	0.000	0.000	0.000
307	A	350	GLY	0	0.081	0.046	68.298	0.001	0.001	0.000	0.000	0.000
308	A	351	ASN	0	-0.023	-0.030	69.126	0.000	0.000	0.000	0.000	0.000
309	A	352	ILE	0	0.065	0.018	67.540	0.000	0.000	0.000	0.000	0.000
310	A	353	ASP	-1	-0.821	-0.895	67.155	0.006	0.006	0.000	0.000	0.000
311	A	354	THR	0	-0.011	-0.006	65.682	0.000	0.000	0.000	0.000	0.000
312	A	355	LEU	0	-0.010	0.008	60.942	0.000	0.000	0.000	0.000	0.000
313	A	356	LYS	1	0.859	0.927	62.734	-0.006	-0.006	0.000	0.000	0.000
314	A	357	ALA	0	0.035	0.018	63.314	0.001	0.001	0.000	0.000	0.000
315	A	358	LEU	0	0.004	0.004	60.608	0.001	0.001	0.000	0.000	0.000
316	A	359	ILE	0	-0.013	-0.004	57.897	0.001	0.001	0.000	0.000	0.000
317	A	360	GLN	0	0.021	0.008	58.463	0.000	0.000	0.000	0.000	0.000
318	A	361	GLU	-1	-0.882	-0.925	58.621	0.012	0.012	0.000	0.000	0.000
319	A	362	GLY	0	-0.011	-0.004	55.698	0.001	0.001	0.000	0.000	0.000
320	A	363	ALA	0	-0.008	0.007	54.453	0.000	0.000	0.000	0.000	0.000
321	A	364	ASN	0	-0.019	-0.028	53.344	0.000	0.000	0.000	0.000	0.000
322	A	365	LEU	0	0.019	0.030	47.238	0.000	0.000	0.000	0.000	0.000
323	A	366	SER	0	-0.004	-0.003	51.959	0.000	0.000	0.000	0.000	0.000
324	A	367	THR	0	0.005	0.006	50.331	0.000	0.000	0.000	0.000	0.000
325	A	368	SER	0	-0.029	-0.023	51.043	0.000	0.000	0.000	0.000	0.000
326	A	369	SER	0	-0.038	-0.010	51.190	-0.001	-0.001	0.000	0.000	0.000
327	A	370	PRO	0	-0.006	0.009	47.782	0.001	0.001	0.000	0.000	0.000
328	A	371	ALA	0	0.038	0.015	44.268	-0.001	-0.001	0.000	0.000	0.000
329	A	372	VAL	0	-0.008	-0.004	44.649	0.000	0.000	0.000	0.000	0.000
330	A	373	PRO	0	0.008	0.019	41.511	0.000	0.000	0.000	0.000	0.000
331	A	374	ILE	0	-0.028	-0.027	43.570	-0.002	-0.002	0.000	0.000	0.000
332	A	375	ALA	0	-0.036	-0.031	43.530	-0.002	-0.002	0.000	0.000	0.000
333	A	376	TYR	0	-0.028	-0.027	37.676	0.002	0.002	0.000	0.000	0.000
334	A	377	THR	0	-0.024	-0.013	36.593	-0.002	-0.002	0.000	0.000	0.000
335	A	378	THR	0	0.027	0.018	34.551	0.002	0.002	0.000	0.000	0.000
336	A	379	SER	0	-0.003	0.003	31.751	0.001	0.001	0.000	0.000	0.000
337	A	380	PHE	0	0.037	0.022	30.395	0.000	0.000	0.000	0.000	0.000
338	A	381	VAL	0	-0.022	-0.017	24.062	0.002	0.002	0.000	0.000	0.000
339	A	382	LYS	1	0.803	0.915	25.342	0.047	0.047	0.000	0.000	0.000
340	A	383	ASP	-1	-0.742	-0.900	26.058	-0.019	-0.019	0.000	0.000	0.000
341	A	384	ASN	0	-0.008	0.016	25.761	0.009	0.009	0.000	0.000	0.000
342	A	385	GLU	-1	-0.807	-0.871	29.771	-0.012	-0.012	0.000	0.000	0.000
343	A	386	VAL	0	-0.024	-0.026	33.402	0.000	0.000	0.000	0.000	0.000
344	A	387	ALA	0	-0.019	-0.008	34.794	-0.002	-0.002	0.000	0.000	0.000
345	A	388	THR	0	-0.055	-0.029	36.739	0.002	0.002	0.000	0.000	0.000
346	A	389	LEU	0	0.018	0.010	39.565	-0.002	-0.002	0.000	0.000	0.000
347	A	390	GLN	0	0.022	0.010	42.467	0.001	0.001	0.000	0.000	0.000
348	A	391	SER	0	-0.053	-0.039	45.515	0.000	0.000	0.000	0.000	0.000
349	A	392	ASN	0	-0.011	0.000	48.521	0.001	0.001	0.000	0.000	0.000
350	A	393	SER	0	0.024	-0.005	52.023	-0.001	-0.001	0.000	0.000	0.000
351	A	394	ASP	-1	-0.760	-0.843	55.281	-0.011	-0.011	0.000	0.000	0.000
352	A	395	TYR	0	-0.070	-0.058	58.813	0.000	0.000	0.000	0.000	0.000
353	A	396	ILE	0	0.025	0.018	61.607	0.000	0.000	0.000	0.000	0.000
354	A	397	GLU	-1	-0.805	-0.882	64.497	-0.004	-0.004	0.000	0.000	0.000
355	A	398	THR	0	-0.018	-0.002	66.295	0.000	0.000	0.000	0.000	0.000
356	A	399	LYS	1	0.776	0.899	68.178	0.005	0.005	0.000	0.000	0.000
357	A	400	VAL	0	0.012	-0.005	71.303	0.000	0.000	0.000	0.000	0.000
358	A	401	SER	0	-0.021	0.002	74.552	0.000	0.000	0.000	0.000	0.000
359	A	402	SER	0	-0.004	-0.014	77.292	0.000	0.000	0.000	0.000	0.000
360	A	403	TYR	0	-0.015	0.018	80.956	0.000	0.000	0.000	0.000	0.000
361	A	404	ARG	1	0.838	0.897	83.477	0.000	0.000	0.000	0.000	0.000
362	A	405	ASN	0	-0.016	0.005	87.184	0.000	0.000	0.000	0.000	0.000
363	A	406	GLY	0	0.011	0.012	90.717	0.000	0.000	0.000	0.000	0.000
364	A	407	TYR	0	-0.061	-0.050	92.849	0.000	0.000	0.000	0.000	0.000
365	A	408	LEU	0	-0.011	-0.003	96.602	0.000	0.000	0.000	0.000	0.000
366	A	409	THR	0	-0.029	-0.023	99.175	0.000	0.000	0.000	0.000	0.000
367	A	410	LEU	0	-0.013	-0.002	102.604	0.000	0.000	0.000	0.000	0.000
368	A	411	ASP	-1	-0.738	-0.832	105.581	0.000	0.000	0.000	0.000	0.000
369	A	412	HIS	1	0.841	0.949	108.701	0.000	0.000	0.000	0.000	0.000
370	A	413	ARG	1	0.922	0.931	110.463	-0.001	-0.001	0.000	0.000	0.000
371	A	414	GLY	0	0.031	0.011	114.540	0.000	0.000	0.000	0.000	0.000
372	A	415	ALA	0	-0.015	0.003	116.409	0.000	0.000	0.000	0.000	0.000
373	A	416	TYR	0	-0.024	-0.040	112.903	0.000	0.000	0.000	0.000	0.000
374	A	417	VAL	0	-0.011	0.009	116.414	0.000	0.000	0.000	0.000	0.000
375	A	418	ALA	0	0.013	0.004	111.677	0.000	0.000	0.000	0.000	0.000
376	A	419	ARG	1	0.887	0.961	110.153	0.001	0.001	0.000	0.000	0.000
377	A	420	TYR	0	0.037	0.008	105.279	0.000	0.000	0.000	0.000	0.000
378	A	421	TYR	0	-0.020	-0.003	104.019	0.000	0.000	0.000	0.000	0.000
379	A	422	ILE	0	-0.025	-0.015	99.317	0.000	0.000	0.000	0.000	0.000
380	A	423	TYR	0	0.030	0.012	97.406	0.000	0.000	0.000	0.000	0.000
381	A	424	TRP	0	0.004	-0.002	92.675	0.000	0.000	0.000	0.000	0.000
382	A	425	ASP	-1	-0.785	-0.873	89.715	-0.002	-0.002	0.000	0.000	0.000
383	A	426	GLU	-1	-0.828	-0.903	88.958	-0.002	-0.002	0.000	0.000	0.000
384	A	427	TYR	0	-0.011	-0.027	83.357	0.000	0.000	0.000	0.000	0.000
385	A	428	GLY	0	-0.038	-0.020	83.133	0.000	0.000	0.000	0.000	0.000
386	A	429	THR	0	0.002	0.008	78.232	0.000	0.000	0.000	0.000	0.000
387	A	430	GLU	-1	-0.907	-0.960	81.275	-0.005	-0.005	0.000	0.000	0.000
388	A	431	ILE	0	-0.043	-0.028	78.362	0.000	0.000	0.000	0.000	0.000
389	A	432	ASP	-1	-0.844	-0.894	75.283	-0.006	-0.006	0.000	0.000	0.000
390	A	433	GLY	0	0.007	0.013	74.699	0.000	0.000	0.000	0.000	0.000
391	A	434	THR	0	-0.065	-0.054	76.551	0.000	0.000	0.000	0.000	0.000
392	A	435	PRO	0	-0.033	-0.008	78.276	0.000	0.000	0.000	0.000	0.000
393	A	436	TYR	0	0.004	-0.002	81.054	0.000	0.000	0.000	0.000	0.000
394	A	437	VAL	0	-0.012	-0.013	84.861	0.000	0.000	0.000	0.000	0.000
395	A	438	ARG	1	0.922	0.973	87.650	0.003	0.003	0.000	0.000	0.000
396	A	439	SER	0	0.033	0.004	91.207	0.000	0.000	0.000	0.000	0.000
397	A	440	ARG	1	0.771	0.874	93.085	0.002	0.002	0.000	0.000	0.000
398	A	441	ALA	0	0.039	0.008	96.540	0.000	0.000	0.000	0.000	0.000
399	A	442	TRP	0	0.012	0.008	99.911	0.000	0.000	0.000	0.000	0.000
400	A	443	GLU	-1	-0.781	-0.881	101.938	-0.001	-0.001	0.000	0.000	0.000
401	A	444	GLY	0	0.015	0.006	104.679	0.000	0.000	0.000	0.000	0.000
402	A	445	ASN	0	0.010	0.004	102.308	0.000	0.000	0.000	0.000	0.000
403	A	446	GLY	0	0.036	0.018	106.663	0.000	0.000	0.000	0.000	0.000
404	A	447	LYS	1	0.777	0.883	109.005	0.001	0.001	0.000	0.000	0.000
405	A	448	TYR	0	0.029	0.002	111.927	0.000	0.000	0.000	0.000	0.000
406	A	449	ARG	1	0.828	0.932	109.148	0.001	0.001	0.000	0.000	0.000
407	A	450	THR	0	0.048	0.008	114.438	0.000	0.000	0.000	0.000	0.000
408	A	451	ALA	0	0.028	0.008	116.590	0.000	0.000	0.000	0.000	0.000
409	A	452	HIS	0	-0.029	-0.009	111.864	0.000	0.000	0.000	0.000	0.000
410	A	453	PHE	0	-0.017	-0.015	108.776	0.000	0.000	0.000	0.000	0.000
411	A	454	ASN	0	-0.045	-0.045	107.750	0.000	0.000	0.000	0.000	0.000
412	A	455	THR	0	0.015	0.015	105.452	0.000	0.000	0.000	0.000	0.000
413	A	456	THR	0	0.002	-0.009	101.777	0.000	0.000	0.000	0.000	0.000
414	A	457	ILE	0	0.028	0.033	98.630	0.000	0.000	0.000	0.000	0.000
415	A	458	GLN	0	0.012	0.010	95.385	0.000	0.000	0.000	0.000	0.000
416	A	459	PHE	0	-0.017	-0.015	93.020	0.000	0.000	0.000	0.000	0.000
417	A	460	LYS	1	0.943	0.951	89.421	0.002	0.002	0.000	0.000	0.000
418	A	461	GLY	0	0.039	-0.001	87.441	0.000	0.000	0.000	0.000	0.000
419	A	462	ASN	0	-0.002	0.000	84.957	0.000	0.000	0.000	0.000	0.000
420	A	463	VAL	0	-0.062	-0.011	86.252	0.000	0.000	0.000	0.000	0.000
421	A	464	ARG	1	0.939	0.972	81.391	0.002	0.002	0.000	0.000	0.000
422	A	465	ASN	0	0.014	-0.010	88.248	0.000	0.000	0.000	0.000	0.000
423	A	466	LEU	0	-0.005	0.020	90.816	0.000	0.000	0.000	0.000	0.000
424	A	467	ARG	1	0.890	0.927	93.334	0.001	0.001	0.000	0.000	0.000
425	A	468	ILE	0	-0.006	-0.009	97.067	0.000	0.000	0.000	0.000	0.000
426	A	469	LYS	1	0.887	0.936	100.344	0.000	0.000	0.000	0.000	0.000
427	A	470	LEU	0	-0.056	-0.016	103.712	0.000	0.000	0.000	0.000	0.000
428	A	471	VAL	0	-0.025	-0.012	107.197	0.000	0.000	0.000	0.000	0.000
429	A	472	GLU	-1	-0.808	-0.896	110.069	0.000	0.000	0.000	0.000	0.000
430	A	473	LYS	1	0.854	0.924	113.855	0.000	0.000	0.000	0.000	0.000
431	A	474	THR	0	0.017	0.007	117.094	0.000	0.000	0.000	0.000	0.000
432	A	475	GLY	0	0.033	0.027	118.998	0.000	0.000	0.000	0.000	0.000
433	A	476	LEU	0	0.003	-0.007	121.007	0.000	0.000	0.000	0.000	0.000
434	A	477	VAL	0	-0.030	-0.025	120.145	0.000	0.000	0.000	0.000	0.000
435	A	478	TRP	0	-0.012	-0.020	119.241	0.000	0.000	0.000	0.000	0.000
436	A	479	GLU	-1	-0.836	-0.882	118.396	0.000	0.000	0.000	0.000	0.000
437	A	480	PRO	0	-0.007	-0.004	113.505	0.000	0.000	0.000	0.000	0.000
438	A	481	TRP	0	-0.022	-0.022	112.651	0.000	0.000	0.000	0.000	0.000
439	A	482	ARG	1	0.867	0.946	112.544	-0.001	-0.001	0.000	0.000	0.000
440	A	483	THR	0	0.025	-0.013	106.255	0.000	0.000	0.000	0.000	0.000
441	A	484	VAL	0	0.008	0.004	108.482	0.000	0.000	0.000	0.000	0.000
442	A	485	TYR	0	-0.021	-0.048	99.225	0.000	0.000	0.000	0.000	0.000
443	A	486	ASP	-1	-0.807	-0.900	102.202	0.000	0.000	0.000	0.000	0.000
444	A	487	ARG	1	0.867	0.930	95.663	-0.001	-0.001	0.000	0.000	0.000
445	A	488	SER	0	-0.002	-0.032	94.322	0.000	0.000	0.000	0.000	0.000
446	A	489	ASP	-1	-0.812	-0.861	90.198	0.000	0.000	0.000	0.000	0.000
447	A	490	LEU	0	-0.022	0.012	90.423	0.000	0.000	0.000	0.000	0.000
448	A	491	PRO	0	0.020	0.008	88.327	0.000	0.000	0.000	0.000	0.000
449	A	492	LEU	0	0.039	0.027	88.898	0.000	0.000	0.000	0.000	0.000
450	A	493	VAL	0	-0.004	-0.005	89.402	0.000	0.000	0.000	0.000	0.000
451	A	494	ARG	1	0.948	0.970	90.964	0.000	0.000	0.000	0.000	0.000
452	A	495	GLN	0	0.024	0.014	92.480	0.000	0.000	0.000	0.000	0.000
453	A	496	ARG	1	0.881	0.936	93.341	0.000	0.000	0.000	0.000	0.000
454	A	497	THR	0	0.016	0.020	97.923	0.000	0.000	0.000	0.000	0.000
455	A	498	ILE	0	0.012	0.018	100.097	0.000	0.000	0.000	0.000	0.000
456	A	499	SER	0	-0.005	-0.017	103.924	0.000	0.000	0.000	0.000	0.000
457	A	500	ASN	0	-0.053	-0.020	107.480	0.000	0.000	0.000	0.000	0.000
458	A	501	TRP	0	0.099	0.039	108.646	0.000	0.000	0.000	0.000	0.000
459	A	502	GLY	0	0.010	0.022	113.575	0.000	0.000	0.000	0.000	0.000
460	A	503	THR	0	0.015	-0.008	116.422	0.000	0.000	0.000	0.000	0.000
461	A	504	THR	0	0.041	-0.007	117.533	0.000	0.000	0.000	0.000	0.000
462	A	505	LEU	0	0.044	0.036	117.854	0.000	0.000	0.000	0.000	0.000
463	A	506	TRP	0	-0.023	-0.012	116.307	0.000	0.000	0.000	0.000	0.000
464	A	507	PRO	0	-0.026	0.014	112.937	0.000	0.000	0.000	0.000	0.000
465	A	508	ARG	1	0.912	0.953	110.794	-0.001	-0.001	0.000	0.000	0.000
466	A	509	VAL	0	0.007	-0.008	105.488	0.000	0.000	0.000	0.000	0.000
467	A	510	ALA	0	0.007	0.016	104.716	0.000	0.000	0.000	0.000	0.000
468	A	511	GLU	-1	-0.775	-0.859	97.980	0.001	0.001	0.000	0.000	0.000
469	A	512	THR	0	-0.025	-0.019	99.527	0.000	0.000	0.000	0.000	0.000
470	A	513	VAL	0	0.003	0.013	93.790	0.000	0.000	0.000	0.000	0.000
471	A	514	LYS	1	1.004	0.999	94.159	-0.001	-0.001	0.000	0.000	0.000
472	A	515	ASN	0	-0.015	0.001	88.887	0.000	0.000	0.000	0.000	0.000

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