FMO DATABASE

FMODB ID: 5JG1Z

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	472
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7715475.161133
FMO2-HF: Nuclear repulsion	7532310.477429
FMO2-HF: Total energy	-183164.683705
FMO2-MP2: Total energy	-183704.610984

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.
-0.069	1.842	-0.025	-1.033	-0.853	-0.001

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 : 0.050 / q_NPA : 0.014

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	CYS	0	-0.147	-0.012	3.826	-0.939	0.972	-0.025	-1.033	-0.853	-0.001
4	A	45	ALA	0	0.083	0.012	5.486	0.717	0.717	0.000	0.000	0.000	0.000
5	A	46	ALA	0	0.065	0.024	6.488	-0.207	-0.207	0.000	0.000	0.000	0.000
6	A	47	LYS	1	0.986	1.013	8.432	0.318	0.318	0.000	0.000	0.000	0.000
7	A	48	LYS	1	0.852	0.916	11.065	-0.092	-0.092	0.000	0.000	0.000	0.000
8	A	49	ASP	-1	-0.857	-0.937	12.215	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	50	SER	0	0.014	-0.001	13.766	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	51	LEU	0	-0.057	-0.029	15.658	0.005	0.005	0.000	0.000	0.000	0.000
11	A	52	ASN	0	0.049	0.021	16.547	0.008	0.008	0.000	0.000	0.000	0.000
12	A	53	ASN	0	0.036	0.018	16.940	0.018	0.018	0.000	0.000	0.000	0.000
13	A	54	TYR	0	-0.071	-0.045	20.050	0.001	0.001	0.000	0.000	0.000	0.000
14	A	55	LEU	0	-0.043	-0.035	21.201	0.005	0.005	0.000	0.000	0.000	0.000
15	A	56	TRP	0	0.057	0.018	19.105	0.005	0.005	0.000	0.000	0.000	0.000
16	A	57	ASP	-1	-0.902	-0.927	23.657	-0.063	-0.063	0.000	0.000	0.000	0.000
17	A	58	LEU	0	-0.091	-0.035	26.037	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	59	GLN	0	-0.016	-0.013	28.398	0.003	0.003	0.000	0.000	0.000	0.000
19	A	60	TYR	0	0.019	-0.005	30.319	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	61	ASP	-1	-0.726	-0.854	34.817	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	62	LYS	1	0.763	0.861	34.235	0.011	0.011	0.000	0.000	0.000	0.000
22	A	63	THR	0	-0.018	-0.006	37.592	0.002	0.002	0.000	0.000	0.000	0.000
23	A	64	ASN	0	-0.061	-0.061	41.388	0.001	0.001	0.000	0.000	0.000	0.000
24	A	65	ILE	0	-0.079	-0.010	36.031	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	66	LEU	0	-0.024	-0.018	37.259	0.000	0.000	0.000	0.000	0.000	0.000
26	A	67	ALA	0	-0.002	0.006	41.125	0.002	0.002	0.000	0.000	0.000	0.000
27	A	68	ARG	1	0.863	0.907	44.766	0.007	0.007	0.000	0.000	0.000	0.000
28	A	69	HIS	0	0.030	0.011	47.033	0.000	0.000	0.000	0.000	0.000	0.000
29	A	70	GLY	0	-0.054	-0.022	50.899	0.000	0.000	0.000	0.000	0.000	0.000
30	A	71	GLU	-1	-0.896	-0.928	54.084	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	72	THR	0	-0.009	-0.010	57.434	0.000	0.000	0.000	0.000	0.000	0.000
32	A	73	ILE	0	-0.069	-0.038	59.367	0.000	0.000	0.000	0.000	0.000	0.000
33	A	74	GLU	-1	-0.809	-0.891	63.043	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	75	ASN	0	-0.041	-0.061	65.694	0.001	0.001	0.000	0.000	0.000	0.000
35	A	76	LYS	1	0.923	0.958	67.328	0.008	0.008	0.000	0.000	0.000	0.000
36	A	77	PHE	0	0.066	0.037	69.919	0.000	0.000	0.000	0.000	0.000	0.000
37	A	78	SER	0	-0.058	-0.024	72.671	0.000	0.000	0.000	0.000	0.000	0.000
38	A	79	SER	0	0.000	-0.016	75.216	0.000	0.000	0.000	0.000	0.000	0.000
39	A	80	ASP	-1	-0.842	-0.897	77.909	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	81	SER	0	-0.092	-0.048	80.376	0.000	0.000	0.000	0.000	0.000	0.000
41	A	82	PHE	0	0.030	0.016	79.791	0.000	0.000	0.000	0.000	0.000	0.000
42	A	83	ASN	0	0.013	-0.004	85.061	0.000	0.000	0.000	0.000	0.000	0.000
43	A	84	LYS	1	0.961	0.988	85.034	0.001	0.001	0.000	0.000	0.000	0.000
44	A	85	ASN	0	-0.016	-0.026	87.146	0.000	0.000	0.000	0.000	0.000	0.000
45	A	86	GLY	0	-0.001	0.024	89.819	0.000	0.000	0.000	0.000	0.000	0.000
46	A	87	GLU	-1	-0.885	-0.957	82.802	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	88	PHE	0	0.053	0.037	84.507	0.000	0.000	0.000	0.000	0.000	0.000
48	A	89	VAL	0	-0.027	-0.022	79.794	0.000	0.000	0.000	0.000	0.000	0.000
49	A	90	VAL	0	0.014	0.011	78.590	0.000	0.000	0.000	0.000	0.000	0.000
50	A	91	VAL	0	-0.005	-0.005	75.643	0.000	0.000	0.000	0.000	0.000	0.000
51	A	92	GLU	-1	-0.818	-0.902	72.332	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	93	HIS	0	-0.026	-0.024	71.097	0.000	0.000	0.000	0.000	0.000	0.000
53	A	94	GLN	0	0.070	0.048	67.870	0.000	0.000	0.000	0.000	0.000	0.000
54	A	95	LYS	1	0.819	0.938	60.877	0.009	0.009	0.000	0.000	0.000	0.000
55	A	96	LYS	1	0.843	0.915	62.456	0.004	0.004	0.000	0.000	0.000	0.000
56	A	97	ASN	0	-0.012	-0.034	56.134	0.000	0.000	0.000	0.000	0.000	0.000
57	A	98	ILE	0	-0.047	0.000	55.157	0.001	0.001	0.000	0.000	0.000	0.000
58	A	99	THR	0	0.039	-0.001	51.133	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	100	ASN	0	-0.049	-0.021	50.597	0.001	0.001	0.000	0.000	0.000	0.000
60	A	101	THR	0	0.032	0.011	45.203	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	102	THR	0	0.023	0.018	45.741	0.001	0.001	0.000	0.000	0.000	0.000
62	A	103	SER	0	0.079	0.047	40.607	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	104	ASN	0	-0.024	0.004	41.448	0.001	0.001	0.000	0.000	0.000	0.000
64	A	105	LEU	0	0.018	0.023	40.624	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	106	SER	0	0.014	-0.004	43.949	0.002	0.002	0.000	0.000	0.000	0.000
66	A	107	VAL	0	0.020	0.029	42.350	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	108	THR	0	-0.015	-0.018	44.960	0.000	0.000	0.000	0.000	0.000	0.000
68	A	109	SER	0	0.029	-0.001	45.585	0.000	0.000	0.000	0.000	0.000	0.000
69	A	110	ALA	0	-0.041	-0.013	46.041	0.000	0.000	0.000	0.000	0.000	0.000
70	A	111	ASN	0	0.015	-0.004	41.757	0.000	0.000	0.000	0.000	0.000	0.000
71	A	112	ASP	-1	-0.796	-0.887	40.929	0.010	0.010	0.000	0.000	0.000	0.000
72	A	113	ASP	-1	-0.895	-0.940	39.618	0.003	0.003	0.000	0.000	0.000	0.000
73	A	114	ARG	1	0.768	0.861	36.617	0.008	0.008	0.000	0.000	0.000	0.000
74	A	115	VAL	0	0.015	0.020	36.366	0.000	0.000	0.000	0.000	0.000	0.000
75	A	116	TYR	0	-0.003	-0.009	31.030	0.002	0.002	0.000	0.000	0.000	0.000
76	A	117	PRO	0	0.047	0.021	33.549	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	118	GLY	0	0.092	0.048	29.846	0.003	0.003	0.000	0.000	0.000	0.000
78	A	119	ALA	0	-0.064	-0.007	29.166	0.000	0.000	0.000	0.000	0.000	0.000
79	A	120	LEU	0	0.026	0.008	25.494	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	121	PHE	0	0.007	-0.010	30.208	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	122	ARG	1	0.879	0.931	31.132	0.029	0.029	0.000	0.000	0.000	0.000
82	A	123	ALA	0	-0.009	0.011	33.404	0.002	0.002	0.000	0.000	0.000	0.000
83	A	124	ASP	-1	-0.779	-0.909	35.835	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	125	LYS	1	0.850	0.909	38.119	0.017	0.017	0.000	0.000	0.000	0.000
85	A	126	ASN	0	-0.045	-0.035	39.115	0.003	0.003	0.000	0.000	0.000	0.000
86	A	127	LEU	0	0.014	0.010	36.634	0.002	0.002	0.000	0.000	0.000	0.000
87	A	128	MET	0	-0.027	0.017	40.097	0.002	0.002	0.000	0.000	0.000	0.000
88	A	129	ASP	-1	-0.898	-0.941	43.092	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	130	ASN	0	-0.077	-0.038	42.989	0.001	0.001	0.000	0.000	0.000	0.000
90	A	131	MET	0	-0.017	-0.007	42.444	0.002	0.002	0.000	0.000	0.000	0.000
91	A	132	PRO	0	0.050	0.045	36.990	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	133	SER	0	-0.017	-0.007	35.342	0.000	0.000	0.000	0.000	0.000	0.000
93	A	134	LEU	0	0.006	-0.003	31.734	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	135	ILE	0	-0.014	0.005	27.085	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	136	SER	0	-0.038	-0.013	28.266	0.003	0.003	0.000	0.000	0.000	0.000
96	A	137	ALA	0	0.051	0.006	23.068	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	138	ASN	0	-0.050	-0.026	19.566	0.013	0.013	0.000	0.000	0.000	0.000
98	A	139	ARG	1	0.844	0.909	20.890	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	140	ALA	0	-0.012	0.000	19.068	0.007	0.007	0.000	0.000	0.000	0.000
100	A	141	PRO	0	-0.043	-0.037	20.139	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	142	ILE	0	0.015	0.025	22.949	0.000	0.000	0.000	0.000	0.000	0.000
102	A	143	THR	0	0.036	0.016	25.673	0.002	0.002	0.000	0.000	0.000	0.000
103	A	144	LEU	0	-0.024	-0.005	28.062	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	145	SER	0	0.047	0.020	31.759	0.003	0.003	0.000	0.000	0.000	0.000
105	A	146	VAL	0	-0.022	-0.004	34.544	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	147	ASP	-1	-0.801	-0.872	38.327	0.024	0.024	0.000	0.000	0.000	0.000
107	A	148	LEU	0	-0.003	0.001	40.765	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	149	PRO	0	-0.011	-0.001	42.926	0.002	0.002	0.000	0.000	0.000	0.000
109	A	150	GLY	0	0.009	0.016	44.963	0.000	0.000	0.000	0.000	0.000	0.000
110	A	151	PHE	0	-0.053	-0.032	39.584	0.001	0.001	0.000	0.000	0.000	0.000
111	A	152	HIS	0	0.030	0.015	38.378	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	153	GLY	0	0.033	0.009	35.686	0.000	0.000	0.000	0.000	0.000	0.000
113	A	154	GLY	0	0.009	-0.001	32.576	0.003	0.003	0.000	0.000	0.000	0.000
114	A	155	GLU	-1	-0.814	-0.877	33.320	0.045	0.045	0.000	0.000	0.000	0.000
115	A	156	SER	0	0.002	0.018	36.086	0.000	0.000	0.000	0.000	0.000	0.000
116	A	157	ALA	0	0.015	0.001	31.522	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	158	VAL	0	-0.008	-0.001	31.195	0.002	0.002	0.000	0.000	0.000	0.000
118	A	159	THR	0	-0.017	-0.003	24.677	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	160	VAL	0	-0.016	-0.008	27.624	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	161	GLN	0	0.044	0.003	23.068	0.007	0.007	0.000	0.000	0.000	0.000
121	A	162	ARG	1	0.924	0.968	22.798	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	163	PRO	0	0.019	0.031	25.321	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	164	THR	0	-0.001	-0.020	28.506	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	165	LYS	1	0.910	0.972	31.320	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	166	SER	0	0.021	0.011	34.579	0.002	0.002	0.000	0.000	0.000	0.000
126	A	167	SER	0	-0.003	-0.006	29.611	0.002	0.002	0.000	0.000	0.000	0.000
127	A	168	VAL	0	0.023	0.014	31.441	0.003	0.003	0.000	0.000	0.000	0.000
128	A	169	THR	0	-0.021	-0.023	33.704	0.000	0.000	0.000	0.000	0.000	0.000
129	A	170	SER	0	-0.031	-0.009	35.347	0.000	0.000	0.000	0.000	0.000	0.000
130	A	171	ALA	0	0.027	0.017	33.001	0.001	0.001	0.000	0.000	0.000	0.000
131	A	172	VAL	0	0.000	-0.001	35.067	0.001	0.001	0.000	0.000	0.000	0.000
132	A	173	ASN	0	-0.025	-0.029	37.781	0.000	0.000	0.000	0.000	0.000	0.000
133	A	174	GLY	0	0.008	0.014	37.812	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	175	LEU	0	-0.005	-0.005	35.427	0.001	0.001	0.000	0.000	0.000	0.000
135	A	176	VAL	0	0.007	0.002	38.871	0.000	0.000	0.000	0.000	0.000	0.000
136	A	177	SER	0	-0.042	-0.010	41.876	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	178	LYS	1	0.915	0.960	36.255	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	179	TRP	0	-0.018	-0.025	41.963	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	180	ASN	0	0.035	-0.009	43.717	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	181	ALA	0	-0.041	-0.008	44.991	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	182	GLN	0	-0.077	-0.047	41.269	0.001	0.001	0.000	0.000	0.000	0.000
142	A	183	TYR	0	-0.071	-0.065	41.906	0.000	0.000	0.000	0.000	0.000	0.000
143	A	184	GLY	0	0.042	0.030	47.906	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	185	ALA	0	-0.035	-0.012	50.022	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	186	SER	0	-0.031	-0.006	50.210	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	187	HIS	0	0.019	0.012	48.136	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	188	HIS	0	-0.026	-0.007	51.398	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	189	VAL	0	-0.007	-0.010	48.139	0.000	0.000	0.000	0.000	0.000	0.000
149	A	190	ALA	0	-0.010	-0.010	51.419	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	191	ALA	0	-0.012	-0.005	50.703	0.001	0.001	0.000	0.000	0.000	0.000
151	A	192	ARG	1	0.962	0.991	45.657	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	193	MET	0	-0.045	-0.019	50.735	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	194	GLN	0	-0.018	-0.006	47.638	0.000	0.000	0.000	0.000	0.000	0.000
154	A	195	TYR	0	-0.055	-0.063	52.797	0.000	0.000	0.000	0.000	0.000	0.000
155	A	196	ASP	-1	-0.849	-0.887	51.856	0.001	0.001	0.000	0.000	0.000	0.000
156	A	197	SER	0	-0.003	-0.024	55.210	0.000	0.000	0.000	0.000	0.000	0.000
157	A	198	ALA	0	-0.005	-0.004	58.081	0.000	0.000	0.000	0.000	0.000	0.000
158	A	199	SER	0	0.028	0.016	60.015	0.000	0.000	0.000	0.000	0.000	0.000
159	A	200	ALA	0	-0.046	-0.013	62.315	0.000	0.000	0.000	0.000	0.000	0.000
160	A	201	GLN	0	0.031	0.020	62.737	0.000	0.000	0.000	0.000	0.000	0.000
161	A	202	SER	0	0.037	0.009	61.021	0.000	0.000	0.000	0.000	0.000	0.000
162	A	203	MET	0	0.047	0.031	57.794	0.000	0.000	0.000	0.000	0.000	0.000
163	A	204	ASN	0	-0.026	-0.028	56.639	0.000	0.000	0.000	0.000	0.000	0.000
164	A	205	GLN	0	0.075	0.043	55.890	0.000	0.000	0.000	0.000	0.000	0.000
165	A	206	LEU	0	0.011	0.008	56.302	0.000	0.000	0.000	0.000	0.000	0.000
166	A	207	LYS	1	0.894	0.960	52.877	0.009	0.009	0.000	0.000	0.000	0.000
167	A	208	ALA	0	-0.038	0.007	51.837	0.000	0.000	0.000	0.000	0.000	0.000
168	A	209	LYS	1	0.844	0.919	51.676	0.001	0.001	0.000	0.000	0.000	0.000
169	A	210	PHE	0	-0.037	-0.043	51.902	0.001	0.001	0.000	0.000	0.000	0.000
170	A	211	GLY	0	0.040	0.036	49.016	0.001	0.001	0.000	0.000	0.000	0.000
171	A	212	ALA	0	-0.030	-0.020	47.902	0.000	0.000	0.000	0.000	0.000	0.000
172	A	213	ASP	-1	-0.820	-0.909	48.059	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	214	PHE	0	0.024	0.015	50.672	0.001	0.001	0.000	0.000	0.000	0.000
174	A	215	ALA	0	0.060	-0.001	53.661	0.001	0.001	0.000	0.000	0.000	0.000
175	A	216	LYS	1	0.933	0.976	52.506	0.004	0.004	0.000	0.000	0.000	0.000
176	A	217	ILE	0	0.021	0.004	50.226	0.001	0.001	0.000	0.000	0.000	0.000
177	A	218	GLY	0	0.031	0.020	54.838	0.001	0.001	0.000	0.000	0.000	0.000
178	A	219	VAL	0	-0.049	-0.022	58.157	0.000	0.000	0.000	0.000	0.000	0.000
179	A	220	PRO	0	0.013	0.010	58.334	0.000	0.000	0.000	0.000	0.000	0.000
180	A	221	LEU	0	0.012	0.011	59.332	0.000	0.000	0.000	0.000	0.000	0.000
181	A	222	LYS	1	0.865	0.928	63.012	0.000	0.000	0.000	0.000	0.000	0.000
182	A	223	ILE	0	-0.015	-0.008	61.113	0.000	0.000	0.000	0.000	0.000	0.000
183	A	224	ASP	-1	-0.829	-0.906	65.395	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	225	PHE	0	0.023	-0.013	61.623	0.000	0.000	0.000	0.000	0.000	0.000
185	A	226	ASP	-1	-0.827	-0.902	67.765	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	227	ALA	0	0.038	0.018	71.125	0.000	0.000	0.000	0.000	0.000	0.000
187	A	228	VAL	0	-0.049	-0.017	67.948	0.000	0.000	0.000	0.000	0.000	0.000
188	A	229	HIS	1	0.815	0.880	66.537	0.004	0.004	0.000	0.000	0.000	0.000
189	A	230	LYS	1	0.875	0.936	71.771	0.004	0.004	0.000	0.000	0.000	0.000
190	A	231	GLY	0	-0.011	-0.005	74.164	0.000	0.000	0.000	0.000	0.000	0.000
191	A	232	GLU	-1	-0.975	-0.982	75.386	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	233	LYS	1	0.824	0.892	71.241	0.001	0.001	0.000	0.000	0.000	0.000
193	A	234	GLN	0	-0.043	-0.027	70.513	0.000	0.000	0.000	0.000	0.000	0.000
194	A	235	THR	0	0.009	-0.029	65.268	0.000	0.000	0.000	0.000	0.000	0.000
195	A	236	GLN	0	-0.066	-0.040	62.877	0.000	0.000	0.000	0.000	0.000	0.000
196	A	237	ILE	0	-0.012	0.005	58.503	0.000	0.000	0.000	0.000	0.000	0.000
197	A	238	VAL	0	0.012	0.000	58.127	0.000	0.000	0.000	0.000	0.000	0.000
198	A	239	ASN	0	-0.025	0.005	51.404	0.001	0.001	0.000	0.000	0.000	0.000
199	A	240	PHE	0	0.042	-0.004	54.903	0.000	0.000	0.000	0.000	0.000	0.000
200	A	241	LYS	1	0.925	0.957	47.233	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	242	GLN	0	0.001	-0.007	51.811	0.000	0.000	0.000	0.000	0.000	0.000
202	A	243	THR	0	0.031	0.013	45.366	0.000	0.000	0.000	0.000	0.000	0.000
203	A	244	TYR	0	-0.061	-0.040	47.506	0.000	0.000	0.000	0.000	0.000	0.000
204	A	245	TYR	0	0.028	0.015	41.920	0.001	0.001	0.000	0.000	0.000	0.000
205	A	246	THR	0	-0.072	-0.065	39.683	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	247	VAL	0	-0.034	-0.009	35.487	0.002	0.002	0.000	0.000	0.000	0.000
207	A	248	SER	0	-0.002	-0.020	34.029	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	249	VAL	0	-0.063	-0.037	28.940	0.003	0.003	0.000	0.000	0.000	0.000
209	A	250	ASP	-1	-0.886	-0.941	27.593	0.050	0.050	0.000	0.000	0.000	0.000
210	A	251	ALA	0	-0.018	-0.015	27.069	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	252	PRO	0	-0.017	-0.018	23.695	0.006	0.006	0.000	0.000	0.000	0.000
212	A	253	ASP	-1	-0.934	-0.928	19.533	0.081	0.081	0.000	0.000	0.000	0.000
213	A	254	SER	0	-0.055	-0.051	18.366	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	255	PRO	0	0.009	0.010	20.634	0.003	0.003	0.000	0.000	0.000	0.000
215	A	256	ALA	0	-0.016	-0.021	16.703	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	257	ASP	-1	-0.853	-0.951	17.043	0.105	0.105	0.000	0.000	0.000	0.000
217	A	258	PHE	0	0.088	0.089	18.834	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	259	PHE	0	-0.077	-0.038	19.123	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	260	ALA	0	0.031	0.010	16.904	0.016	0.016	0.000	0.000	0.000	0.000
220	A	261	PRO	0	0.070	0.024	12.070	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	263	THR	0	-0.002	-0.018	12.999	-0.047	-0.047	0.000	0.000	0.000	0.000
222	A	264	THR	0	-0.013	-0.007	15.255	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	265	PRO	0	0.094	0.059	16.679	0.015	0.015	0.000	0.000	0.000	0.000
224	A	266	ASP	-1	-0.847	-0.921	19.733	-0.127	-0.127	0.000	0.000	0.000	0.000
225	A	267	SER	0	-0.063	-0.024	20.117	0.013	0.013	0.000	0.000	0.000	0.000
226	A	268	LEU	0	-0.025	-0.010	21.719	0.010	0.010	0.000	0.000	0.000	0.000
227	A	269	LYS	1	0.955	0.979	23.979	0.111	0.111	0.000	0.000	0.000	0.000
228	A	270	ASN	0	-0.058	-0.028	25.009	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	271	ARG	1	0.949	0.977	24.746	0.054	0.054	0.000	0.000	0.000	0.000
230	A	272	GLY	0	-0.022	-0.006	29.266	0.007	0.007	0.000	0.000	0.000	0.000
231	A	273	VAL	0	0.002	0.009	26.857	0.005	0.005	0.000	0.000	0.000	0.000
232	A	274	ASP	-1	-0.728	-0.849	27.399	-0.054	-0.054	0.000	0.000	0.000	0.000
233	A	275	ASN	0	0.016	0.009	29.495	0.004	0.004	0.000	0.000	0.000	0.000
234	A	276	LYS	1	0.961	0.984	31.688	0.042	0.042	0.000	0.000	0.000	0.000
235	A	277	ARG	1	0.767	0.879	32.802	0.046	0.046	0.000	0.000	0.000	0.000
236	A	278	PRO	0	0.051	0.037	30.407	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	279	PRO	0	-0.002	-0.001	26.695	0.002	0.002	0.000	0.000	0.000	0.000
238	A	280	VAL	0	-0.007	-0.002	29.725	0.001	0.001	0.000	0.000	0.000	0.000
239	A	281	TYR	0	-0.020	-0.050	28.937	0.000	0.000	0.000	0.000	0.000	0.000
240	A	282	VAL	0	-0.040	-0.007	31.087	0.000	0.000	0.000	0.000	0.000	0.000
241	A	283	SER	0	0.037	0.016	32.560	0.003	0.003	0.000	0.000	0.000	0.000
242	A	284	ASN	0	-0.003	-0.006	33.590	0.003	0.003	0.000	0.000	0.000	0.000
243	A	285	VAL	0	-0.023	-0.013	36.577	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	286	ALA	0	0.027	0.024	39.382	0.002	0.002	0.000	0.000	0.000	0.000
245	A	287	TYR	0	0.022	-0.010	39.588	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	288	GLY	0	0.026	0.000	44.825	0.001	0.001	0.000	0.000	0.000	0.000
247	A	289	ARG	1	0.793	0.890	48.589	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	290	SER	0	0.001	0.009	50.385	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	291	MET	0	-0.015	-0.008	52.422	0.000	0.000	0.000	0.000	0.000	0.000
250	A	292	TYR	0	0.037	0.026	51.953	0.000	0.000	0.000	0.000	0.000	0.000
251	A	293	VAL	0	-0.002	-0.009	57.560	0.000	0.000	0.000	0.000	0.000	0.000
252	A	294	LYS	1	0.829	0.921	61.132	0.000	0.000	0.000	0.000	0.000	0.000
253	A	295	PHE	0	0.035	0.005	62.345	0.000	0.000	0.000	0.000	0.000	0.000
254	A	296	ASP	-1	-0.852	-0.915	66.727	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	297	THR	0	0.013	-0.002	69.756	0.000	0.000	0.000	0.000	0.000	0.000
256	A	298	THR	0	0.031	0.009	73.416	0.000	0.000	0.000	0.000	0.000	0.000
257	A	299	SER	0	-0.035	-0.006	75.761	0.000	0.000	0.000	0.000	0.000	0.000
258	A	300	LYS	1	0.893	0.950	75.699	0.001	0.001	0.000	0.000	0.000	0.000
259	A	301	SER	0	-0.041	-0.023	76.149	0.000	0.000	0.000	0.000	0.000	0.000
260	A	302	THR	0	0.109	0.067	73.480	0.000	0.000	0.000	0.000	0.000	0.000
261	A	303	ASP	-1	-0.881	-0.946	71.819	0.001	0.001	0.000	0.000	0.000	0.000
262	A	304	PHE	0	0.000	0.003	68.365	0.000	0.000	0.000	0.000	0.000	0.000
263	A	305	GLN	0	0.061	0.021	64.799	0.000	0.000	0.000	0.000	0.000	0.000
264	A	306	ALA	0	0.035	0.022	66.529	0.000	0.000	0.000	0.000	0.000	0.000
265	A	307	ALA	0	0.021	0.018	68.179	0.000	0.000	0.000	0.000	0.000	0.000
266	A	308	VAL	0	-0.013	-0.011	64.659	0.000	0.000	0.000	0.000	0.000	0.000
267	A	309	GLU	-1	-0.780	-0.873	60.808	0.003	0.003	0.000	0.000	0.000	0.000
268	A	310	ALA	0	-0.005	-0.004	64.142	0.001	0.001	0.000	0.000	0.000	0.000
269	A	311	ALA	0	0.028	0.014	66.416	0.000	0.000	0.000	0.000	0.000	0.000
270	A	312	ILE	0	-0.043	-0.014	60.353	0.001	0.001	0.000	0.000	0.000	0.000
271	A	313	LYS	1	0.847	0.933	60.520	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	314	GLY	0	-0.054	-0.024	62.977	0.000	0.000	0.000	0.000	0.000	0.000
273	A	315	VAL	0	0.031	0.008	65.598	0.000	0.000	0.000	0.000	0.000	0.000
274	A	316	GLU	-1	-0.854	-0.908	68.210	0.005	0.005	0.000	0.000	0.000	0.000
275	A	317	ILE	0	-0.034	-0.002	69.707	0.000	0.000	0.000	0.000	0.000	0.000
276	A	318	LYS	1	0.807	0.865	72.492	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	319	PRO	0	0.094	0.033	75.707	0.000	0.000	0.000	0.000	0.000	0.000
278	A	320	ASN	0	-0.030	0.016	78.444	0.000	0.000	0.000	0.000	0.000	0.000
279	A	321	THR	0	0.024	-0.011	79.083	0.000	0.000	0.000	0.000	0.000	0.000
280	A	322	GLU	-1	-0.922	-0.956	75.346	0.002	0.002	0.000	0.000	0.000	0.000
281	A	323	PHE	0	0.094	0.034	72.109	0.000	0.000	0.000	0.000	0.000	0.000
282	A	324	HIS	0	-0.001	0.016	75.016	0.000	0.000	0.000	0.000	0.000	0.000
283	A	325	ARG	1	0.922	0.948	76.670	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	326	ILE	0	-0.006	0.001	73.153	0.000	0.000	0.000	0.000	0.000	0.000
285	A	327	LEU	0	0.015	0.015	70.348	0.000	0.000	0.000	0.000	0.000	0.000
286	A	328	GLN	0	-0.022	0.000	73.701	0.000	0.000	0.000	0.000	0.000	0.000
287	A	329	ASN	0	-0.078	-0.036	75.841	0.000	0.000	0.000	0.000	0.000	0.000
288	A	330	THR	0	-0.030	-0.008	69.532	0.000	0.000	0.000	0.000	0.000	0.000
289	A	331	SER	0	-0.006	0.011	71.112	0.000	0.000	0.000	0.000	0.000	0.000
290	A	332	VAL	0	-0.010	-0.020	65.476	0.000	0.000	0.000	0.000	0.000	0.000
291	A	333	CYS	0	-0.151	-0.057	65.016	0.000	0.000	0.000	0.000	0.000	0.000
292	A	334	ALA	0	0.041	0.020	61.278	0.000	0.000	0.000	0.000	0.000	0.000
293	A	335	VAL	0	-0.003	-0.002	57.645	0.000	0.000	0.000	0.000	0.000	0.000
294	A	336	ILE	0	0.015	-0.004	55.379	0.000	0.000	0.000	0.000	0.000	0.000
295	A	337	LEU	0	-0.042	-0.018	51.638	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	338	GLY	0	0.016	-0.008	51.029	0.001	0.001	0.000	0.000	0.000	0.000
297	A	339	GLY	0	0.001	0.006	49.771	0.000	0.000	0.000	0.000	0.000	0.000
298	A	340	SER	0	0.008	0.014	50.686	0.000	0.000	0.000	0.000	0.000	0.000
299	A	341	ALA	0	-0.001	-0.011	53.398	0.000	0.000	0.000	0.000	0.000	0.000
300	A	342	ASN	0	0.012	0.004	54.214	0.000	0.000	0.000	0.000	0.000	0.000
301	A	343	GLY	0	0.058	0.034	57.015	0.000	0.000	0.000	0.000	0.000	0.000
302	A	344	ALA	0	-0.023	-0.013	59.234	0.000	0.000	0.000	0.000	0.000	0.000
303	A	345	ALA	0	0.026	0.029	60.911	0.000	0.000	0.000	0.000	0.000	0.000
304	A	346	LYS	1	0.929	0.940	63.051	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	347	VAL	0	0.019	0.016	65.542	0.000	0.000	0.000	0.000	0.000	0.000
306	A	349	THR	0	0.011	0.004	67.442	0.000	0.000	0.000	0.000	0.000	0.000
307	A	350	GLY	0	0.076	0.046	69.174	0.000	0.000	0.000	0.000	0.000	0.000
308	A	351	ASN	0	0.001	-0.010	70.199	0.000	0.000	0.000	0.000	0.000	0.000
309	A	352	ILE	0	0.056	0.007	67.860	0.000	0.000	0.000	0.000	0.000	0.000
310	A	353	ASP	-1	-0.826	-0.903	67.841	0.005	0.005	0.000	0.000	0.000	0.000
311	A	354	THR	0	-0.024	-0.004	66.261	0.000	0.000	0.000	0.000	0.000	0.000
312	A	355	LEU	0	-0.012	0.003	61.644	0.000	0.000	0.000	0.000	0.000	0.000
313	A	356	LYS	1	0.894	0.934	63.435	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	357	ALA	0	0.025	0.027	64.173	0.001	0.001	0.000	0.000	0.000	0.000
315	A	358	LEU	0	0.019	0.009	60.823	0.000	0.000	0.000	0.000	0.000	0.000
316	A	359	ILE	0	-0.020	-0.006	58.823	0.001	0.001	0.000	0.000	0.000	0.000
317	A	360	GLN	0	0.018	0.006	58.958	0.000	0.000	0.000	0.000	0.000	0.000
318	A	361	GLU	-1	-0.893	-0.921	59.135	0.009	0.009	0.000	0.000	0.000	0.000
319	A	362	GLY	0	-0.008	0.002	56.139	0.001	0.001	0.000	0.000	0.000	0.000
320	A	363	ALA	0	-0.004	0.009	54.860	0.000	0.000	0.000	0.000	0.000	0.000
321	A	364	ASN	0	-0.014	-0.020	53.993	0.000	0.000	0.000	0.000	0.000	0.000
322	A	365	LEU	0	0.032	0.040	48.004	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	366	SER	0	0.032	0.021	52.698	0.001	0.001	0.000	0.000	0.000	0.000
324	A	367	THR	0	0.005	-0.021	50.518	0.000	0.000	0.000	0.000	0.000	0.000
325	A	368	SER	0	-0.057	-0.014	51.224	0.000	0.000	0.000	0.000	0.000	0.000
326	A	369	SER	0	-0.026	-0.002	51.934	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	370	PRO	0	-0.019	-0.008	48.319	0.001	0.001	0.000	0.000	0.000	0.000
328	A	371	ALA	0	0.026	0.007	44.698	0.000	0.000	0.000	0.000	0.000	0.000
329	A	372	VAL	0	-0.004	-0.003	45.479	0.000	0.000	0.000	0.000	0.000	0.000
330	A	373	PRO	0	-0.008	0.011	42.106	0.000	0.000	0.000	0.000	0.000	0.000
331	A	374	ILE	0	-0.010	-0.012	44.212	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	375	ALA	0	-0.027	-0.030	44.144	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	376	TYR	0	-0.033	-0.023	38.171	0.002	0.002	0.000	0.000	0.000	0.000
334	A	377	THR	0	-0.001	-0.002	37.407	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	378	THR	0	-0.015	-0.007	35.144	0.001	0.001	0.000	0.000	0.000	0.000
336	A	379	SER	0	0.042	0.020	32.331	0.000	0.000	0.000	0.000	0.000	0.000
337	A	380	PHE	0	0.019	0.004	31.101	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	381	VAL	0	-0.007	-0.007	24.946	0.003	0.003	0.000	0.000	0.000	0.000
339	A	382	LYS	1	0.791	0.916	26.213	0.032	0.032	0.000	0.000	0.000	0.000
340	A	383	ASP	-1	-0.767	-0.914	26.524	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	384	ASN	0	-0.016	0.010	26.153	0.006	0.006	0.000	0.000	0.000	0.000
342	A	385	GLU	-1	-0.802	-0.871	30.180	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	386	VAL	0	-0.047	-0.031	33.729	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	387	ALA	0	-0.017	0.003	35.822	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	388	THR	0	-0.049	-0.032	37.670	0.002	0.002	0.000	0.000	0.000	0.000
346	A	389	LEU	0	0.011	0.001	40.383	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	390	GLN	0	0.006	0.012	43.476	0.001	0.001	0.000	0.000	0.000	0.000
348	A	391	SER	0	-0.021	-0.007	46.466	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	392	ASN	0	0.026	0.014	49.401	0.001	0.001	0.000	0.000	0.000	0.000
350	A	393	SER	0	0.042	0.011	52.728	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	394	ASP	-1	-0.767	-0.864	55.840	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	395	TYR	0	-0.058	-0.046	59.396	0.000	0.000	0.000	0.000	0.000	0.000
353	A	396	ILE	0	0.021	0.018	62.230	0.000	0.000	0.000	0.000	0.000	0.000
354	A	397	GLU	-1	-0.837	-0.915	65.201	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	398	THR	0	-0.020	-0.003	66.851	0.000	0.000	0.000	0.000	0.000	0.000
356	A	399	LYS	1	0.792	0.894	68.689	0.004	0.004	0.000	0.000	0.000	0.000
357	A	400	VAL	0	0.005	-0.004	72.038	0.000	0.000	0.000	0.000	0.000	0.000
358	A	401	SER	0	-0.016	0.009	75.374	0.000	0.000	0.000	0.000	0.000	0.000
359	A	402	SER	0	0.022	0.004	78.180	0.000	0.000	0.000	0.000	0.000	0.000
360	A	403	TYR	0	0.014	0.028	81.692	0.000	0.000	0.000	0.000	0.000	0.000
361	A	404	ARG	1	0.842	0.916	84.576	0.000	0.000	0.000	0.000	0.000	0.000
362	A	405	ASN	0	-0.006	0.005	87.876	0.000	0.000	0.000	0.000	0.000	0.000
363	A	406	GLY	0	0.023	0.012	91.225	0.000	0.000	0.000	0.000	0.000	0.000
364	A	407	TYR	0	-0.059	-0.047	93.609	0.000	0.000	0.000	0.000	0.000	0.000
365	A	408	LEU	0	-0.006	-0.002	97.369	0.000	0.000	0.000	0.000	0.000	0.000
366	A	409	THR	0	-0.024	-0.017	99.834	0.000	0.000	0.000	0.000	0.000	0.000
367	A	410	LEU	0	-0.017	-0.002	103.290	0.000	0.000	0.000	0.000	0.000	0.000
368	A	411	ASP	-1	-0.771	-0.854	106.253	0.000	0.000	0.000	0.000	0.000	0.000
369	A	412	HIS	1	0.831	0.922	109.354	0.000	0.000	0.000	0.000	0.000	0.000
370	A	413	ARG	1	0.924	0.939	111.497	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	414	GLY	0	0.022	0.004	115.157	0.000	0.000	0.000	0.000	0.000	0.000
372	A	415	ALA	0	-0.021	0.012	116.740	0.000	0.000	0.000	0.000	0.000	0.000
373	A	416	TYR	0	-0.021	-0.038	113.809	0.000	0.000	0.000	0.000	0.000	0.000
374	A	417	VAL	0	-0.021	-0.005	116.651	0.000	0.000	0.000	0.000	0.000	0.000
375	A	418	ALA	0	0.016	0.008	112.178	0.000	0.000	0.000	0.000	0.000	0.000
376	A	419	ARG	1	0.888	0.966	110.905	0.000	0.000	0.000	0.000	0.000	0.000
377	A	420	TYR	0	0.061	0.023	105.972	0.000	0.000	0.000	0.000	0.000	0.000
378	A	421	TYR	0	-0.048	-0.019	104.523	0.000	0.000	0.000	0.000	0.000	0.000
379	A	422	ILE	0	-0.022	-0.020	99.741	0.000	0.000	0.000	0.000	0.000	0.000
380	A	423	TYR	0	0.032	0.006	97.949	0.000	0.000	0.000	0.000	0.000	0.000
381	A	424	TRP	0	-0.003	-0.001	93.090	0.000	0.000	0.000	0.000	0.000	0.000
382	A	425	ASP	-1	-0.812	-0.891	90.243	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	426	GLU	-1	-0.817	-0.897	89.480	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	427	TYR	0	-0.005	-0.021	83.556	0.000	0.000	0.000	0.000	0.000	0.000
385	A	428	GLY	0	-0.001	0.002	83.904	0.000	0.000	0.000	0.000	0.000	0.000
386	A	429	THR	0	0.002	0.002	78.687	0.000	0.000	0.000	0.000	0.000	0.000
387	A	430	GLU	-1	-0.922	-0.981	81.570	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	431	ILE	0	-0.051	-0.023	78.738	0.000	0.000	0.000	0.000	0.000	0.000
389	A	432	ASP	-1	-0.832	-0.904	75.536	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	433	GLY	0	-0.010	-0.012	76.064	0.000	0.000	0.000	0.000	0.000	0.000
391	A	434	THR	0	-0.069	-0.022	77.088	0.000	0.000	0.000	0.000	0.000	0.000
392	A	435	PRO	0	-0.023	0.002	79.200	0.000	0.000	0.000	0.000	0.000	0.000
393	A	436	TYR	0	0.002	0.002	81.895	0.000	0.000	0.000	0.000	0.000	0.000
394	A	437	VAL	0	0.002	-0.008	85.670	0.000	0.000	0.000	0.000	0.000	0.000
395	A	438	ARG	1	0.924	0.977	88.421	0.002	0.002	0.000	0.000	0.000	0.000
396	A	439	SER	0	0.026	-0.002	91.974	0.000	0.000	0.000	0.000	0.000	0.000
397	A	440	ARG	1	0.792	0.888	93.552	0.002	0.002	0.000	0.000	0.000	0.000
398	A	441	ALA	0	0.023	-0.006	97.208	0.000	0.000	0.000	0.000	0.000	0.000
399	A	442	TRP	0	0.011	0.005	100.652	0.000	0.000	0.000	0.000	0.000	0.000
400	A	443	GLU	-1	-0.749	-0.874	102.450	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	444	GLY	0	-0.014	-0.012	105.017	0.000	0.000	0.000	0.000	0.000	0.000
402	A	445	ASN	0	0.034	0.034	102.803	0.000	0.000	0.000	0.000	0.000	0.000
403	A	446	GLY	0	0.043	0.042	107.034	0.000	0.000	0.000	0.000	0.000	0.000
404	A	447	LYS	1	0.753	0.860	109.294	0.001	0.001	0.000	0.000	0.000	0.000
405	A	448	TYR	0	0.013	0.000	112.567	0.000	0.000	0.000	0.000	0.000	0.000
406	A	449	ARG	1	0.839	0.935	109.077	0.001	0.001	0.000	0.000	0.000	0.000
407	A	450	THR	0	0.041	-0.002	114.801	0.000	0.000	0.000	0.000	0.000	0.000
408	A	451	ALA	0	0.019	0.009	117.196	0.000	0.000	0.000	0.000	0.000	0.000
409	A	452	HIS	0	-0.006	0.003	112.460	0.000	0.000	0.000	0.000	0.000	0.000
410	A	453	PHE	0	-0.026	-0.012	109.097	0.000	0.000	0.000	0.000	0.000	0.000
411	A	454	ASN	0	-0.036	-0.049	108.330	0.000	0.000	0.000	0.000	0.000	0.000
412	A	455	THR	0	0.023	0.019	106.040	0.000	0.000	0.000	0.000	0.000	0.000
413	A	456	THR	0	0.007	-0.004	102.130	0.000	0.000	0.000	0.000	0.000	0.000
414	A	457	ILE	0	-0.020	0.001	99.341	0.000	0.000	0.000	0.000	0.000	0.000
415	A	458	GLN	0	0.006	0.014	95.809	0.000	0.000	0.000	0.000	0.000	0.000
416	A	459	PHE	0	0.015	0.003	93.747	0.000	0.000	0.000	0.000	0.000	0.000
417	A	460	LYS	1	0.944	0.950	90.054	0.002	0.002	0.000	0.000	0.000	0.000
418	A	461	GLY	0	0.045	0.002	88.073	0.000	0.000	0.000	0.000	0.000	0.000
419	A	462	ASN	0	-0.014	-0.003	85.748	0.000	0.000	0.000	0.000	0.000	0.000
420	A	463	VAL	0	-0.057	-0.003	87.087	0.000	0.000	0.000	0.000	0.000	0.000
421	A	464	ARG	1	0.949	0.979	81.996	0.001	0.001	0.000	0.000	0.000	0.000
422	A	465	ASN	0	-0.014	-0.027	88.569	0.000	0.000	0.000	0.000	0.000	0.000
423	A	466	LEU	0	-0.002	0.015	91.504	0.000	0.000	0.000	0.000	0.000	0.000
424	A	467	ARG	1	0.895	0.938	94.404	0.000	0.000	0.000	0.000	0.000	0.000
425	A	468	ILE	0	-0.016	-0.019	97.775	0.000	0.000	0.000	0.000	0.000	0.000
426	A	469	LYS	1	0.962	1.002	101.167	0.000	0.000	0.000	0.000	0.000	0.000
427	A	470	LEU	0	-0.036	-0.013	104.444	0.000	0.000	0.000	0.000	0.000	0.000
428	A	471	VAL	0	-0.037	-0.021	107.890	0.000	0.000	0.000	0.000	0.000	0.000
429	A	472	GLU	-1	-0.782	-0.879	110.757	0.000	0.000	0.000	0.000	0.000	0.000
430	A	473	LYS	1	0.867	0.930	114.388	0.000	0.000	0.000	0.000	0.000	0.000
431	A	474	THR	0	-0.002	-0.024	117.443	0.000	0.000	0.000	0.000	0.000	0.000
432	A	475	GLY	0	0.039	0.036	119.492	0.000	0.000	0.000	0.000	0.000	0.000
433	A	476	LEU	0	-0.040	-0.021	122.092	0.000	0.000	0.000	0.000	0.000	0.000
434	A	477	VAL	0	-0.026	-0.019	120.351	0.000	0.000	0.000	0.000	0.000	0.000
435	A	478	TRP	0	0.050	0.011	119.455	0.000	0.000	0.000	0.000	0.000	0.000
436	A	479	GLU	-1	-0.856	-0.899	119.043	0.000	0.000	0.000	0.000	0.000	0.000
437	A	480	PRO	0	-0.041	-0.018	114.203	0.000	0.000	0.000	0.000	0.000	0.000
438	A	481	TRP	0	-0.018	-0.029	113.234	0.000	0.000	0.000	0.000	0.000	0.000
439	A	482	ARG	1	0.904	0.972	113.223	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	483	THR	0	0.001	-0.014	106.676	0.000	0.000	0.000	0.000	0.000	0.000
441	A	484	VAL	0	0.007	0.010	108.564	0.000	0.000	0.000	0.000	0.000	0.000
442	A	485	TYR	0	-0.039	-0.058	99.837	0.000	0.000	0.000	0.000	0.000	0.000
443	A	486	ASP	-1	-0.849	-0.942	102.259	0.000	0.000	0.000	0.000	0.000	0.000
444	A	487	ARG	1	0.849	0.917	96.245	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	488	SER	0	-0.009	-0.027	94.776	0.000	0.000	0.000	0.000	0.000	0.000
446	A	489	ASP	-1	-0.793	-0.871	90.880	0.000	0.000	0.000	0.000	0.000	0.000
447	A	490	LEU	0	-0.023	0.012	91.532	0.000	0.000	0.000	0.000	0.000	0.000
448	A	491	PRO	0	0.008	-0.004	88.884	0.000	0.000	0.000	0.000	0.000	0.000
449	A	492	LEU	0	0.029	0.028	89.518	0.000	0.000	0.000	0.000	0.000	0.000
450	A	493	VAL	0	-0.010	0.003	89.738	0.000	0.000	0.000	0.000	0.000	0.000
451	A	494	ARG	1	0.965	0.983	91.450	0.000	0.000	0.000	0.000	0.000	0.000
452	A	495	GLN	0	0.000	-0.026	92.873	0.000	0.000	0.000	0.000	0.000	0.000
453	A	496	ARG	1	0.871	0.941	93.918	0.000	0.000	0.000	0.000	0.000	0.000
454	A	497	THR	0	0.043	0.027	98.445	0.000	0.000	0.000	0.000	0.000	0.000
455	A	498	ILE	0	-0.001	0.007	100.776	0.000	0.000	0.000	0.000	0.000	0.000
456	A	499	SER	0	0.005	0.006	104.350	0.000	0.000	0.000	0.000	0.000	0.000
457	A	500	ASN	0	-0.023	-0.001	107.896	0.000	0.000	0.000	0.000	0.000	0.000
458	A	501	TRP	0	0.074	0.019	109.139	0.000	0.000	0.000	0.000	0.000	0.000
459	A	502	GLY	0	0.005	0.025	114.132	0.000	0.000	0.000	0.000	0.000	0.000
460	A	503	THR	0	0.019	-0.009	116.839	0.000	0.000	0.000	0.000	0.000	0.000
461	A	504	THR	0	0.029	-0.001	117.921	0.000	0.000	0.000	0.000	0.000	0.000
462	A	505	LEU	0	0.065	0.028	118.040	0.000	0.000	0.000	0.000	0.000	0.000
463	A	506	TRP	0	-0.024	-0.010	116.729	0.000	0.000	0.000	0.000	0.000	0.000
464	A	507	PRO	0	-0.012	0.023	113.201	0.000	0.000	0.000	0.000	0.000	0.000
465	A	508	ARG	1	0.924	0.957	111.375	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	509	VAL	0	0.014	-0.005	106.083	0.000	0.000	0.000	0.000	0.000	0.000
467	A	510	ALA	0	-0.002	0.009	105.294	0.000	0.000	0.000	0.000	0.000	0.000
468	A	511	GLU	-1	-0.754	-0.853	98.935	0.001	0.001	0.000	0.000	0.000	0.000
469	A	512	THR	0	-0.014	-0.003	100.343	0.000	0.000	0.000	0.000	0.000	0.000
470	A	513	VAL	0	-0.019	-0.002	94.742	0.000	0.000	0.000	0.000	0.000	0.000
471	A	514	LYS	1	0.988	0.993	94.781	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	515	ASN	0	0.021	0.022	89.873	0.000	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)