FMO DATABASE

FMODB ID: 436MN

Calculation Name: 2RAD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RAD

Chain ID: A

ChEMBL ID:

UniProt ID: Q81BN2

Base Structure: X-ray

Registration Date: 2023-03-14

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	403
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7322587.222134
FMO2-HF: Nuclear repulsion	7164015.793599
FMO2-HF: Total energy	-158571.428535
FMO2-MP2: Total energy	-159041.76507

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:40:ASN)

Summations of interaction energy for fragment #1(A:40:ASN)

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.
-7.137	-4.676	0.042	-0.797	-1.702	0.001

Interaction energy analysis for fragmet #1(A:40:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.004

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	42	ILE	0	-0.026	0.004	3.667	-0.032	1.439	0.010	-0.597	-0.883	0.001
4	A	43	ALA	0	0.121	0.058	4.648	-0.262	-0.102	-0.001	-0.008	-0.150	0.000
5	A	44	LYS	1	1.010	0.988	6.333	-1.871	-1.871	0.000	0.000	0.000	0.000
6	A	45	TRP	0	0.034	0.006	9.214	-0.273	-0.273	0.000	0.000	0.000	0.000
7	A	46	LEU	0	0.049	0.026	6.777	-0.249	-0.249	0.000	0.000	0.000	0.000
8	A	47	GLU	-1	-0.881	-0.941	10.335	1.117	1.117	0.000	0.000	0.000	0.000
9	A	48	ALA	0	-0.087	-0.041	12.620	-0.152	-0.152	0.000	0.000	0.000	0.000
10	A	49	HIS	0	-0.056	-0.040	14.126	-0.183	-0.183	0.000	0.000	0.000	0.000
11	A	50	ALA	0	-0.001	0.020	14.616	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	51	LYN	0	-0.009	0.004	16.315	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	52	PRO	0	-0.005	-0.015	19.481	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	53	LEU	0	-0.013	0.011	20.454	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	54	LYS	1	0.929	0.980	22.625	-0.209	-0.209	0.000	0.000	0.000	0.000
16	A	55	THR	0	0.009	-0.015	25.155	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	56	THR	0	0.092	0.043	24.537	0.006	0.006	0.000	0.000	0.000	0.000
18	A	57	ASN	0	0.035	0.032	26.503	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	58	PRO	0	0.076	0.027	30.317	0.009	0.009	0.000	0.000	0.000	0.000
20	A	59	THR	0	-0.032	-0.002	32.663	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	60	ALA	0	0.015	0.021	31.194	0.005	0.005	0.000	0.000	0.000	0.000
22	A	61	SER	0	-0.007	-0.018	30.879	0.003	0.003	0.000	0.000	0.000	0.000
23	A	62	LEU	0	0.042	0.015	30.700	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	63	ASN	0	0.041	0.007	30.791	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	64	ASP	-1	-0.887	-0.948	25.390	0.226	0.226	0.000	0.000	0.000	0.000
26	A	65	LEU	0	0.046	0.020	25.437	0.020	0.020	0.000	0.000	0.000	0.000
27	A	66	LYS	1	0.976	0.998	27.274	-0.178	-0.178	0.000	0.000	0.000	0.000
28	A	67	PRO	0	-0.046	-0.023	23.886	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	68	LEU	0	0.077	0.037	24.263	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	69	LYS	1	0.951	0.978	26.511	-0.146	-0.146	0.000	0.000	0.000	0.000
31	A	70	ASN	0	0.016	-0.022	27.846	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	71	MET	0	-0.033	0.022	21.295	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	72	VAL	0	0.017	0.006	25.461	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	73	GLY	0	-0.001	0.006	27.577	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	74	SER	0	-0.054	-0.044	29.855	0.002	0.002	0.000	0.000	0.000	0.000
36	A	75	ALA	0	0.000	0.014	29.822	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	76	SER	0	-0.012	-0.008	31.935	0.002	0.002	0.000	0.000	0.000	0.000
38	A	77	ILE	0	0.023	0.019	31.814	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	78	VAL	0	-0.020	-0.023	27.552	0.003	0.003	0.000	0.000	0.000	0.000
40	A	79	GLY	0	0.001	0.026	27.154	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	80	LEU	0	-0.036	-0.025	24.961	0.016	0.016	0.000	0.000	0.000	0.000
42	A	81	GLY	0	0.061	0.013	23.997	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	82	GLU	-1	-0.822	-0.892	23.263	0.010	0.010	0.000	0.000	0.000	0.000
44	A	83	ALA	0	-0.015	-0.015	19.124	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	84	THR	0	0.049	0.028	20.893	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	85	HIS	1	0.801	0.878	23.576	0.082	0.082	0.000	0.000	0.000	0.000
47	A	86	GLY	0	0.076	0.037	26.178	0.005	0.005	0.000	0.000	0.000	0.000
48	A	87	ALA	0	0.025	0.028	23.937	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	88	HIS	0	0.005	-0.009	25.944	0.017	0.017	0.000	0.000	0.000	0.000
50	A	89	GLU	-1	-0.800	-0.859	23.656	0.077	0.077	0.000	0.000	0.000	0.000
51	A	90	VAL	0	-0.026	-0.011	22.104	0.016	0.016	0.000	0.000	0.000	0.000
52	A	91	PHE	0	0.032	0.019	24.564	0.007	0.007	0.000	0.000	0.000	0.000
53	A	92	THR	0	0.023	-0.011	28.115	0.003	0.003	0.000	0.000	0.000	0.000
54	A	93	MET	0	-0.012	0.011	22.549	0.010	0.010	0.000	0.000	0.000	0.000
55	A	94	LYS	1	0.799	0.900	25.329	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	95	HIS	0	0.026	0.002	27.353	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	96	ARG	1	0.816	0.929	27.231	-0.167	-0.167	0.000	0.000	0.000	0.000
58	A	97	ILE	0	0.022	0.010	24.445	0.004	0.004	0.000	0.000	0.000	0.000
59	A	98	VAL	0	0.033	0.032	29.014	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	99	LYS	1	0.859	0.925	32.173	-0.094	-0.094	0.000	0.000	0.000	0.000
61	A	100	TYR	0	0.014	-0.012	29.975	0.001	0.001	0.000	0.000	0.000	0.000
62	A	101	LEU	0	-0.036	-0.024	29.010	0.000	0.000	0.000	0.000	0.000	0.000
63	A	102	VAL	0	-0.018	0.004	32.884	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	103	SER	0	-0.090	-0.047	35.767	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	104	GLU	-1	-0.917	-0.952	33.744	0.115	0.115	0.000	0.000	0.000	0.000
66	A	105	LYS	1	0.741	0.905	31.275	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	106	GLY	0	0.045	0.027	35.166	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	107	PHE	0	-0.020	-0.010	32.298	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	108	THR	0	0.001	-0.010	36.990	0.002	0.002	0.000	0.000	0.000	0.000
70	A	109	ASN	0	0.032	0.024	38.027	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	110	LEU	0	0.012	0.003	33.286	0.005	0.005	0.000	0.000	0.000	0.000
72	A	111	VAL	0	0.025	0.014	34.830	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	112	LEU	0	0.042	0.011	33.387	0.001	0.001	0.000	0.000	0.000	0.000
74	A	113	GLU	-1	-0.846	-0.918	29.604	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	114	GLU	-1	-0.747	-0.840	33.605	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	115	GLY	0	0.009	0.005	37.036	0.000	0.000	0.000	0.000	0.000	0.000
77	A	116	TRP	0	0.002	-0.013	40.182	0.005	0.005	0.000	0.000	0.000	0.000
78	A	117	ASP	-1	-0.743	-0.867	42.090	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	118	ARG	1	0.890	0.944	40.900	0.038	0.038	0.000	0.000	0.000	0.000
80	A	119	ALA	0	0.014	-0.010	40.648	0.004	0.004	0.000	0.000	0.000	0.000
81	A	120	LEU	0	0.001	0.017	42.567	0.005	0.005	0.000	0.000	0.000	0.000
82	A	121	GLU	-1	-0.935	-0.975	45.874	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	122	LEU	0	-0.062	-0.028	39.708	0.003	0.003	0.000	0.000	0.000	0.000
84	A	123	ASP	-1	-0.830	-0.917	43.747	0.015	0.015	0.000	0.000	0.000	0.000
85	A	124	ARG	1	0.972	0.982	44.859	0.002	0.002	0.000	0.000	0.000	0.000
86	A	125	TYR	0	0.002	0.023	43.007	0.002	0.002	0.000	0.000	0.000	0.000
87	A	126	VAL	0	0.005	0.005	41.292	0.003	0.003	0.000	0.000	0.000	0.000
88	A	127	LEU	0	-0.028	-0.002	44.646	0.005	0.005	0.000	0.000	0.000	0.000
89	A	128	THR	0	-0.076	-0.065	47.804	0.001	0.001	0.000	0.000	0.000	0.000
90	A	129	GLY	0	-0.005	-0.008	48.361	0.000	0.000	0.000	0.000	0.000	0.000
91	A	130	LYS	1	0.919	0.967	49.415	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	131	GLY	0	-0.005	-0.010	49.439	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	132	ASN	0	0.042	0.016	46.658	0.004	0.004	0.000	0.000	0.000	0.000
94	A	133	PRO	0	0.087	0.035	42.451	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	134	SER	0	-0.011	0.005	41.742	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	135	GLN	0	-0.021	-0.012	42.807	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	136	HIS	0	0.022	0.006	43.883	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	137	LEU	0	-0.014	0.019	37.404	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	138	THR	0	-0.033	-0.069	36.138	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	139	PRO	0	-0.038	-0.034	37.465	0.003	0.003	0.000	0.000	0.000	0.000
101	A	140	VAL	0	0.029	0.011	31.454	0.003	0.003	0.000	0.000	0.000	0.000
102	A	141	PHE	0	-0.028	-0.014	30.570	0.003	0.003	0.000	0.000	0.000	0.000
103	A	142	LYS	1	0.814	0.939	34.869	0.033	0.033	0.000	0.000	0.000	0.000
104	A	143	THR	0	0.003	-0.004	32.529	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	144	LYS	1	0.972	0.964	35.696	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	145	GLU	-1	-0.736	-0.873	30.872	0.029	0.029	0.000	0.000	0.000	0.000
107	A	146	MET	0	-0.031	-0.007	33.209	0.007	0.007	0.000	0.000	0.000	0.000
108	A	147	LEU	0	-0.035	-0.021	35.494	0.000	0.000	0.000	0.000	0.000	0.000
109	A	148	ASP	-1	-0.912	-0.950	35.815	0.053	0.053	0.000	0.000	0.000	0.000
110	A	149	LEU	0	-0.050	-0.020	33.159	0.004	0.004	0.000	0.000	0.000	0.000
111	A	150	LEU	0	0.004	-0.008	36.199	0.002	0.002	0.000	0.000	0.000	0.000
112	A	151	ASP	-1	-0.832	-0.904	39.506	0.039	0.039	0.000	0.000	0.000	0.000
113	A	152	TRP	0	0.027	0.002	36.918	0.004	0.004	0.000	0.000	0.000	0.000
114	A	153	ILE	0	0.000	-0.006	37.076	0.003	0.003	0.000	0.000	0.000	0.000
115	A	154	ARG	1	0.889	0.958	40.688	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	155	GLN	0	-0.069	-0.026	42.687	0.004	0.004	0.000	0.000	0.000	0.000
117	A	156	TYR	0	-0.029	-0.006	40.962	0.003	0.003	0.000	0.000	0.000	0.000
118	A	157	ASN	0	0.006	-0.023	43.414	0.004	0.004	0.000	0.000	0.000	0.000
119	A	158	ALA	0	-0.008	0.012	45.766	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	159	ASN	0	-0.005	0.008	46.885	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	160	PRO	0	0.045	0.008	48.661	0.000	0.000	0.000	0.000	0.000	0.000
122	A	161	LYN	0	-0.023	-0.002	48.007	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	162	HIS	0	0.015	0.004	43.030	0.001	0.001	0.000	0.000	0.000	0.000
124	A	163	LYS	1	0.910	0.939	46.891	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	164	SER	0	-0.036	-0.005	44.367	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	165	LYS	1	0.842	0.931	44.269	-0.035	-0.035	0.000	0.000	0.000	0.000
127	A	166	VAL	0	0.000	-0.004	38.853	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.859	0.943	41.781	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	168	VAL	0	-0.006	-0.010	38.878	0.003	0.003	0.000	0.000	0.000	0.000
130	A	169	ILE	0	0.003	0.014	39.217	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	170	GLY	0	0.014	0.025	38.048	0.001	0.001	0.000	0.000	0.000	0.000
132	A	171	MET	0	-0.023	-0.027	31.208	0.000	0.000	0.000	0.000	0.000	0.000
133	A	172	ASP	-1	-0.759	-0.882	35.195	-0.071	-0.071	0.000	0.000	0.000	0.000
134	A	173	ILE	0	-0.008	-0.004	37.620	0.005	0.005	0.000	0.000	0.000	0.000
135	A	174	GLN	0	-0.065	-0.056	35.353	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	175	SER	0	-0.021	-0.016	40.795	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	176	VAL	0	-0.046	-0.004	44.423	0.002	0.002	0.000	0.000	0.000	0.000
138	A	177	ASN	0	0.032	0.008	47.139	0.001	0.001	0.000	0.000	0.000	0.000
139	A	178	GLU	-1	-0.863	-0.964	49.401	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	179	ASN	0	-0.036	-0.001	48.863	0.001	0.001	0.000	0.000	0.000	0.000
141	A	180	VAL	0	0.005	0.001	47.446	0.002	0.002	0.000	0.000	0.000	0.000
142	A	181	TYR	0	0.031	-0.004	50.546	0.001	0.001	0.000	0.000	0.000	0.000
143	A	182	ASN	0	0.033	0.003	53.932	0.001	0.001	0.000	0.000	0.000	0.000
144	A	183	ASN	0	-0.043	-0.017	50.985	0.003	0.003	0.000	0.000	0.000	0.000
145	A	184	ILE	0	0.012	0.007	52.215	0.001	0.001	0.000	0.000	0.000	0.000
146	A	185	ILE	0	-0.026	-0.015	55.681	0.001	0.001	0.000	0.000	0.000	0.000
147	A	186	GLU	-1	-0.881	-0.952	58.061	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	187	TYR	0	0.028	0.008	57.022	0.001	0.001	0.000	0.000	0.000	0.000
149	A	188	ILE	0	-0.040	-0.009	58.574	0.001	0.001	0.000	0.000	0.000	0.000
150	A	189	LYS	1	0.845	0.908	61.516	0.010	0.010	0.000	0.000	0.000	0.000
151	A	190	ALA	0	0.018	0.009	61.834	0.001	0.001	0.000	0.000	0.000	0.000
152	A	191	ASN	0	-0.055	-0.028	60.659	0.002	0.002	0.000	0.000	0.000	0.000
153	A	192	ASN	0	0.027	-0.004	63.761	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	193	SER	0	0.062	0.056	65.460	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	194	LYS	1	0.895	0.951	66.621	0.014	0.014	0.000	0.000	0.000	0.000
156	A	195	LEU	0	0.018	0.006	62.623	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	196	LEU	0	0.026	0.027	62.695	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	197	PRO	0	0.005	-0.009	64.203	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	198	ARG	1	0.893	0.968	61.139	0.025	0.025	0.000	0.000	0.000	0.000
160	A	199	VAL	0	-0.004	-0.014	58.442	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	200	GLU	-1	-0.916	-0.990	60.155	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	201	GLU	-1	-0.915	-0.946	61.843	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	202	LYS	1	0.830	0.897	58.288	0.031	0.031	0.000	0.000	0.000	0.000
164	A	203	ILE	0	0.003	0.026	55.986	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	204	LYS	1	0.957	0.992	57.179	0.024	0.024	0.000	0.000	0.000	0.000
166	A	205	GLY	0	-0.039	-0.023	58.823	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	206	LEU	0	0.001	-0.001	52.559	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	207	ILE	0	0.022	0.016	53.627	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	208	PRO	0	-0.059	-0.033	52.875	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	209	VAL	0	0.035	0.018	52.286	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	210	THR	0	0.049	0.030	48.491	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	211	LYS	1	0.853	0.944	47.827	0.043	0.043	0.000	0.000	0.000	0.000
173	A	212	ASP	-1	-0.838	-0.914	45.156	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	213	MET	0	0.021	0.005	38.381	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	214	ASN	0	0.033	0.032	43.418	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	215	THR	0	-0.077	-0.065	45.997	0.000	0.000	0.000	0.000	0.000	0.000
177	A	216	PHE	0	-0.030	-0.017	47.076	0.003	0.003	0.000	0.000	0.000	0.000
178	A	217	GLU	-1	-0.875	-0.965	43.278	-0.087	-0.087	0.000	0.000	0.000	0.000
179	A	218	SER	0	-0.092	-0.020	46.767	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	219	LEU	0	0.003	0.018	49.711	0.004	0.004	0.000	0.000	0.000	0.000
181	A	220	THR	0	0.025	-0.013	52.330	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	221	LYS	1	0.835	0.918	52.888	0.058	0.058	0.000	0.000	0.000	0.000
183	A	222	GLU	-1	-0.853	-0.929	54.954	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	223	GLU	-1	-0.811	-0.913	49.101	-0.070	-0.070	0.000	0.000	0.000	0.000
185	A	224	LYS	1	0.894	0.947	50.220	0.070	0.070	0.000	0.000	0.000	0.000
186	A	225	GLU	-1	-0.962	-0.988	51.989	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	226	LYS	1	0.951	0.991	54.545	0.041	0.041	0.000	0.000	0.000	0.000
188	A	227	TYR	0	0.048	0.022	52.662	0.002	0.002	0.000	0.000	0.000	0.000
189	A	228	VAL	0	0.052	0.032	49.330	0.002	0.002	0.000	0.000	0.000	0.000
190	A	229	LEU	0	0.007	-0.023	51.753	0.002	0.002	0.000	0.000	0.000	0.000
191	A	230	ASP	-1	-0.807	-0.912	54.589	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	231	ALA	0	0.010	0.011	51.011	0.003	0.003	0.000	0.000	0.000	0.000
193	A	232	LYS	1	0.973	0.994	50.199	0.053	0.053	0.000	0.000	0.000	0.000
194	A	233	THR	0	-0.042	-0.008	53.446	0.003	0.003	0.000	0.000	0.000	0.000
195	A	234	ILE	0	-0.039	-0.017	54.691	0.003	0.003	0.000	0.000	0.000	0.000
196	A	235	SER	0	-0.022	-0.019	50.629	0.004	0.004	0.000	0.000	0.000	0.000
197	A	236	ALA	0	-0.045	-0.019	53.806	0.002	0.002	0.000	0.000	0.000	0.000
198	A	237	LEU	0	0.012	0.014	56.309	0.002	0.002	0.000	0.000	0.000	0.000
199	A	238	LEU	0	-0.029	-0.032	54.614	0.002	0.002	0.000	0.000	0.000	0.000
200	A	239	GLU	-1	-0.996	-0.985	54.322	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	240	GLU	-1	-0.852	-0.927	57.227	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	241	ASN	0	-0.069	-0.047	60.893	0.001	0.001	0.000	0.000	0.000	0.000
203	A	242	LYS	1	1.000	1.033	54.195	0.013	0.013	0.000	0.000	0.000	0.000
204	A	243	SER	0	-0.071	-0.054	59.426	0.002	0.002	0.000	0.000	0.000	0.000
205	A	244	TYR	0	-0.045	-0.011	62.238	0.001	0.001	0.000	0.000	0.000	0.000
206	A	245	LEU	0	0.007	0.017	59.073	0.001	0.001	0.000	0.000	0.000	0.000
207	A	246	ASN	0	0.047	0.038	58.905	0.001	0.001	0.000	0.000	0.000	0.000
208	A	247	GLY	0	0.108	0.064	57.167	0.001	0.001	0.000	0.000	0.000	0.000
209	A	248	LYS	1	0.864	0.918	55.146	0.000	0.000	0.000	0.000	0.000	0.000
210	A	249	SER	0	-0.082	-0.039	54.694	0.002	0.002	0.000	0.000	0.000	0.000
211	A	250	LYS	1	1.004	0.970	51.451	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	251	GLU	-1	-0.882	-0.942	51.537	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	252	PHE	0	0.054	0.034	53.467	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	253	ALA	0	-0.019	-0.003	49.352	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	254	TRP	0	-0.001	-0.013	45.102	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	255	ILE	0	-0.010	0.010	49.591	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	256	LYS	1	0.959	0.985	49.847	0.022	0.022	0.000	0.000	0.000	0.000
218	A	257	GLN	0	0.017	0.019	43.102	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	258	ASN	0	0.021	-0.009	47.048	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	259	ALA	0	0.048	0.015	48.704	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	260	ARG	1	0.948	0.974	42.234	0.034	0.034	0.000	0.000	0.000	0.000
222	A	261	ILE	0	-0.042	0.007	43.192	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	262	ILE	0	0.015	-0.001	45.598	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	263	GLU	-1	-0.865	-0.937	47.234	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	264	GLN	0	-0.034	0.005	41.521	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	265	PHE	0	-0.005	-0.003	43.486	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	266	THR	0	0.004	0.004	44.486	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	267	THR	0	-0.104	-0.068	43.150	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	268	MET	0	-0.090	-0.039	39.521	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	269	LEU	0	0.004	0.022	41.896	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	270	ALA	0	0.044	0.037	43.985	0.003	0.003	0.000	0.000	0.000	0.000
232	A	271	THR	0	-0.012	-0.033	44.293	0.004	0.004	0.000	0.000	0.000	0.000
233	A	272	PRO	0	-0.172	-0.058	41.014	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	273	PRO	0	0.013	0.010	43.043	0.000	0.000	0.000	0.000	0.000	0.000
235	A	274	ASP	-1	-0.874	-0.931	42.221	-0.119	-0.119	0.000	0.000	0.000	0.000
236	A	275	LYS	1	0.954	0.980	39.099	0.104	0.104	0.000	0.000	0.000	0.000
237	A	276	PRO	0	0.078	0.036	35.630	0.005	0.005	0.000	0.000	0.000	0.000
238	A	277	ALA	0	0.021	-0.003	34.101	0.003	0.003	0.000	0.000	0.000	0.000
239	A	278	ASP	-1	-0.852	-0.942	35.039	-0.112	-0.112	0.000	0.000	0.000	0.000
240	A	279	PHE	0	-0.019	0.001	35.887	0.006	0.006	0.000	0.000	0.000	0.000
241	A	280	TYR	0	0.022	0.001	32.367	0.007	0.007	0.000	0.000	0.000	0.000
242	A	281	LEU	0	0.008	0.003	33.381	0.004	0.004	0.000	0.000	0.000	0.000
243	A	282	LYS	1	0.922	0.953	34.764	0.096	0.096	0.000	0.000	0.000	0.000
244	A	283	HIS	1	0.854	0.926	33.733	0.091	0.091	0.000	0.000	0.000	0.000
245	A	284	ASP	-1	-0.751	-0.884	30.537	-0.089	-0.089	0.000	0.000	0.000	0.000
246	A	285	ILE	0	-0.026	-0.002	33.914	0.006	0.006	0.000	0.000	0.000	0.000
247	A	286	ALA	0	0.047	0.033	36.130	0.008	0.008	0.000	0.000	0.000	0.000
248	A	287	MET	0	-0.054	-0.017	31.699	0.007	0.007	0.000	0.000	0.000	0.000
249	A	288	TYR	0	0.008	0.006	33.557	0.008	0.008	0.000	0.000	0.000	0.000
250	A	289	GLU	-1	-0.965	-0.989	34.907	-0.041	-0.041	0.000	0.000	0.000	0.000
251	A	290	ASN	0	0.004	0.003	38.391	0.008	0.008	0.000	0.000	0.000	0.000
252	A	291	ALA	0	0.020	0.029	34.762	0.006	0.006	0.000	0.000	0.000	0.000
253	A	292	LYS	1	0.888	0.941	36.563	0.037	0.037	0.000	0.000	0.000	0.000
254	A	293	TRP	0	0.034	0.031	37.678	0.005	0.005	0.000	0.000	0.000	0.000
255	A	294	THR	0	0.011	-0.030	38.449	0.004	0.004	0.000	0.000	0.000	0.000
256	A	295	GLU	-1	-0.914	-0.944	36.360	0.016	0.016	0.000	0.000	0.000	0.000
257	A	296	GLU	-1	-0.902	-0.951	39.013	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	297	HIS	0	-0.085	-0.033	41.951	0.001	0.001	0.000	0.000	0.000	0.000
259	A	298	LEU	0	-0.075	-0.035	42.025	0.002	0.002	0.000	0.000	0.000	0.000
260	A	299	GLY	0	0.006	0.023	41.309	0.005	0.005	0.000	0.000	0.000	0.000
261	A	300	LYS	1	0.882	0.961	34.686	-0.067	-0.067	0.000	0.000	0.000	0.000
262	A	301	THR	0	-0.030	-0.034	35.055	0.000	0.000	0.000	0.000	0.000	0.000
263	A	302	ILE	0	-0.028	0.003	30.689	0.003	0.003	0.000	0.000	0.000	0.000
264	A	303	VAL	0	0.025	-0.002	30.191	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	304	TRP	0	0.036	0.022	29.309	0.007	0.007	0.000	0.000	0.000	0.000
266	A	305	GLY	0	0.052	0.007	28.212	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	306	HIS	0	-0.038	-0.016	22.538	0.023	0.023	0.000	0.000	0.000	0.000
268	A	307	ASN	0	0.033	-0.003	19.195	0.024	0.024	0.000	0.000	0.000	0.000
269	A	308	GLY	0	-0.003	-0.030	22.833	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	309	HIS	1	0.828	0.910	23.893	0.096	0.096	0.000	0.000	0.000	0.000
271	A	310	VAL	0	0.011	0.025	24.137	0.006	0.006	0.000	0.000	0.000	0.000
272	A	311	SER	0	-0.038	-0.016	21.196	0.016	0.016	0.000	0.000	0.000	0.000
273	A	312	LYS	1	0.844	0.926	22.561	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	313	THR	0	-0.025	-0.011	19.637	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	314	ASN	0	-0.001	0.004	22.419	0.008	0.008	0.000	0.000	0.000	0.000
276	A	315	MET	0	-0.014	0.007	19.153	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	316	LEU	0	-0.004	0.010	21.051	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	317	SER	0	0.070	0.018	22.684	0.011	0.011	0.000	0.000	0.000	0.000
279	A	318	PHE	0	-0.024	-0.006	23.997	0.008	0.008	0.000	0.000	0.000	0.000
280	A	319	ILE	0	-0.003	0.010	26.366	0.011	0.011	0.000	0.000	0.000	0.000
281	A	320	TYR	0	-0.032	-0.009	27.850	0.019	0.019	0.000	0.000	0.000	0.000
282	A	321	PRO	0	0.012	0.018	28.146	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	322	LYS	1	0.794	0.875	28.519	0.097	0.097	0.000	0.000	0.000	0.000
284	A	323	VAL	0	-0.004	0.008	25.621	0.007	0.007	0.000	0.000	0.000	0.000
285	A	324	ALA	0	0.007	-0.022	28.918	0.006	0.006	0.000	0.000	0.000	0.000
286	A	325	GLY	0	0.001	0.003	26.850	0.008	0.008	0.000	0.000	0.000	0.000
287	A	326	GLN	0	0.054	0.027	25.961	0.004	0.004	0.000	0.000	0.000	0.000
288	A	327	HIS	0	0.042	0.034	28.194	0.009	0.009	0.000	0.000	0.000	0.000
289	A	328	LEU	0	0.006	0.006	30.090	0.007	0.007	0.000	0.000	0.000	0.000
290	A	329	ALA	0	-0.026	-0.016	27.259	0.010	0.010	0.000	0.000	0.000	0.000
291	A	330	GLU	-1	-0.877	-0.916	29.238	-0.087	-0.087	0.000	0.000	0.000	0.000
292	A	331	TYR	0	-0.059	-0.028	31.313	0.003	0.003	0.000	0.000	0.000	0.000
293	A	332	TYR	0	-0.095	-0.072	32.197	0.004	0.004	0.000	0.000	0.000	0.000
294	A	333	GLY	0	0.065	0.046	30.450	0.009	0.009	0.000	0.000	0.000	0.000
295	A	334	LYS	1	0.847	0.902	23.054	-0.027	-0.027	0.000	0.000	0.000	0.000
296	A	335	ARG	1	0.936	0.977	29.145	0.002	0.002	0.000	0.000	0.000	0.000
297	A	336	TYR	0	-0.030	-0.031	26.533	0.008	0.008	0.000	0.000	0.000	0.000
298	A	337	VAL	0	-0.018	-0.021	24.704	0.000	0.000	0.000	0.000	0.000	0.000
299	A	338	SER	0	-0.001	0.005	22.443	0.005	0.005	0.000	0.000	0.000	0.000
300	A	339	ILE	0	-0.011	-0.005	21.508	0.016	0.016	0.000	0.000	0.000	0.000
301	A	340	GLY	0	0.057	0.040	19.755	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	341	THR	0	-0.040	-0.022	19.156	0.036	0.036	0.000	0.000	0.000	0.000
303	A	342	SER	0	0.011	0.012	13.420	-0.092	-0.092	0.000	0.000	0.000	0.000
304	A	343	VAL	0	0.031	0.017	16.139	0.053	0.053	0.000	0.000	0.000	0.000
305	A	344	TYR	0	-0.012	0.009	10.951	-0.043	-0.043	0.000	0.000	0.000	0.000
306	A	345	GLU	-1	-0.876	-0.947	14.635	-0.161	-0.161	0.000	0.000	0.000	0.000
307	A	346	GLY	0	0.011	0.016	17.385	0.046	0.046	0.000	0.000	0.000	0.000
308	A	347	GLN	0	-0.021	0.006	21.115	-0.021	-0.021	0.000	0.000	0.000	0.000
309	A	348	TYR	0	-0.068	-0.059	21.396	0.020	0.020	0.000	0.000	0.000	0.000
310	A	349	ASN	0	-0.019	-0.025	25.728	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	350	VAL	0	-0.030	-0.015	26.530	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	351	LYS	1	0.951	0.984	28.905	0.108	0.108	0.000	0.000	0.000	0.000
313	A	352	ASN	0	0.094	0.036	30.033	-0.016	-0.016	0.000	0.000	0.000	0.000
314	A	353	SER	0	0.022	-0.011	31.425	0.001	0.001	0.000	0.000	0.000	0.000
315	A	354	ASP	-1	-0.944	-0.957	32.659	-0.129	-0.129	0.000	0.000	0.000	0.000
316	A	355	GLY	0	-0.031	-0.010	34.945	0.006	0.006	0.000	0.000	0.000	0.000
317	A	356	GLU	-1	-0.981	-0.969	35.826	-0.060	-0.060	0.000	0.000	0.000	0.000
318	A	357	PHE	0	-0.052	-0.036	30.501	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	358	GLY	0	0.047	0.017	32.068	0.008	0.008	0.000	0.000	0.000	0.000
320	A	359	PRO	0	-0.014	0.000	29.476	-0.008	-0.008	0.000	0.000	0.000	0.000
321	A	360	TYR	0	-0.011	-0.013	29.041	0.000	0.000	0.000	0.000	0.000	0.000
322	A	361	GLY	0	0.044	0.050	25.099	-0.018	-0.018	0.000	0.000	0.000	0.000
323	A	362	THR	0	-0.053	-0.054	21.307	0.027	0.027	0.000	0.000	0.000	0.000
324	A	363	LEU	0	-0.047	-0.018	17.105	-0.041	-0.041	0.000	0.000	0.000	0.000
325	A	364	LYS	1	0.956	0.981	16.575	0.516	0.516	0.000	0.000	0.000	0.000
326	A	365	SER	0	-0.043	-0.015	11.381	-0.100	-0.100	0.000	0.000	0.000	0.000
327	A	366	ASP	-1	-0.872	-0.943	11.392	-0.715	-0.715	0.000	0.000	0.000	0.000
328	A	367	ASP	-1	-0.865	-0.925	9.032	-2.614	-2.614	0.000	0.000	0.000	0.000
329	A	368	PRO	0	0.011	-0.004	4.277	0.042	0.165	-0.001	-0.012	-0.110	0.000
330	A	369	ASN	0	-0.066	-0.055	4.533	-0.269	-0.132	-0.001	-0.010	-0.125	0.000
331	A	370	SER	0	-0.022	0.000	6.214	0.711	0.711	0.000	0.000	0.000	0.000
332	A	371	TYR	0	-0.038	-0.042	7.159	0.142	0.142	0.000	0.000	0.000	0.000
333	A	372	ASN	0	0.032	0.001	8.725	0.199	0.199	0.000	0.000	0.000	0.000
334	A	373	TYR	0	0.047	0.060	5.337	0.256	0.256	0.000	0.000	0.000	0.000
335	A	374	ILE	0	-0.003	-0.003	3.305	0.076	0.646	0.035	-0.170	-0.434	0.000
336	A	375	PHE	0	-0.053	-0.038	5.845	0.559	0.559	0.000	0.000	0.000	0.000
337	A	376	GLY	0	0.011	-0.001	9.227	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	377	GLN	0	-0.039	-0.006	5.389	-0.373	-0.373	0.000	0.000	0.000	0.000
339	A	378	VAL	0	-0.080	-0.042	8.654	0.064	0.064	0.000	0.000	0.000	0.000
340	A	379	LYS	1	0.961	0.993	10.803	-1.747	-1.747	0.000	0.000	0.000	0.000
341	A	380	LYS	1	0.831	0.915	13.628	-0.923	-0.923	0.000	0.000	0.000	0.000
342	A	381	ASP	-1	-0.867	-0.917	16.240	0.379	0.379	0.000	0.000	0.000	0.000
343	A	382	GLN	0	-0.013	-0.020	18.671	-0.054	-0.054	0.000	0.000	0.000	0.000
344	A	383	PHE	0	-0.022	-0.023	12.492	0.026	0.026	0.000	0.000	0.000	0.000
345	A	384	PHE	0	0.038	0.021	17.743	-0.024	-0.024	0.000	0.000	0.000	0.000
346	A	385	ILE	0	0.009	0.002	12.904	0.040	0.040	0.000	0.000	0.000	0.000
347	A	386	ASP	-1	-0.824	-0.897	17.005	0.170	0.170	0.000	0.000	0.000	0.000
348	A	387	LEU	0	0.017	-0.010	13.239	0.059	0.059	0.000	0.000	0.000	0.000
349	A	388	ARG	1	0.818	0.891	15.695	-0.159	-0.159	0.000	0.000	0.000	0.000
350	A	389	LYS	1	0.852	0.943	17.328	-0.436	-0.436	0.000	0.000	0.000	0.000
351	A	390	ALA	0	0.032	0.021	12.680	0.058	0.058	0.000	0.000	0.000	0.000
352	A	391	ASN	0	-0.022	-0.042	14.208	-0.122	-0.122	0.000	0.000	0.000	0.000
353	A	392	GLY	0	0.030	0.014	12.273	0.095	0.095	0.000	0.000	0.000	0.000
354	A	393	VAL	0	0.060	0.031	6.597	-0.036	-0.036	0.000	0.000	0.000	0.000
355	A	394	THR	0	0.002	0.002	7.994	-0.128	-0.128	0.000	0.000	0.000	0.000
356	A	395	LYS	1	0.981	1.007	8.938	-0.119	-0.119	0.000	0.000	0.000	0.000
357	A	396	THR	0	0.021	0.003	10.943	0.005	0.005	0.000	0.000	0.000	0.000
358	A	397	TRP	0	0.034	0.030	5.609	0.515	0.515	0.000	0.000	0.000	0.000
359	A	398	LEU	0	-0.036	-0.024	8.554	-0.081	-0.081	0.000	0.000	0.000	0.000
360	A	399	ASN	0	-0.094	-0.062	11.042	-0.030	-0.030	0.000	0.000	0.000	0.000
361	A	400	GLU	-1	-0.869	-0.911	8.727	-1.221	-1.221	0.000	0.000	0.000	0.000
362	A	401	GLN	0	0.005	-0.016	12.455	0.068	0.068	0.000	0.000	0.000	0.000
363	A	402	HIS	1	0.855	0.951	8.140	1.381	1.381	0.000	0.000	0.000	0.000
364	A	403	PRO	0	0.107	0.054	10.129	0.191	0.191	0.000	0.000	0.000	0.000
365	A	404	ILE	0	-0.041	-0.025	11.230	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	405	PHE	0	0.013	-0.009	13.652	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	406	ALA	0	-0.010	0.002	16.497	0.048	0.048	0.000	0.000	0.000	0.000
368	A	407	GLY	0	0.021	0.011	19.571	0.033	0.033	0.000	0.000	0.000	0.000
369	A	408	ILE	0	-0.038	-0.001	21.888	0.027	0.027	0.000	0.000	0.000	0.000
370	A	409	THR	0	-0.029	-0.027	24.606	0.005	0.005	0.000	0.000	0.000	0.000
371	A	410	THR	0	-0.008	-0.011	27.936	0.018	0.018	0.000	0.000	0.000	0.000
372	A	411	GLU	-1	-0.862	-0.925	23.935	-0.234	-0.234	0.000	0.000	0.000	0.000
373	A	412	GLY	0	0.052	0.012	27.266	0.018	0.018	0.000	0.000	0.000	0.000
374	A	413	PRO	0	-0.037	-0.028	27.126	-0.021	-0.021	0.000	0.000	0.000	0.000
375	A	414	ASP	-1	-0.893	-0.927	27.094	-0.290	-0.290	0.000	0.000	0.000	0.000
376	A	415	ILE	0	-0.069	-0.023	25.072	0.009	0.009	0.000	0.000	0.000	0.000
377	A	416	PRO	0	-0.012	0.019	21.067	-0.022	-0.022	0.000	0.000	0.000	0.000
378	A	417	LYS	1	0.981	0.967	19.542	0.339	0.339	0.000	0.000	0.000	0.000
379	A	418	THR	0	-0.077	-0.044	15.177	0.034	0.034	0.000	0.000	0.000	0.000
380	A	419	VAL	0	0.026	0.012	16.650	0.010	0.010	0.000	0.000	0.000	0.000
381	A	420	ASP	-1	-0.833	-0.914	14.783	-0.840	-0.840	0.000	0.000	0.000	0.000
382	A	421	ILE	0	-0.036	-0.036	14.273	0.097	0.097	0.000	0.000	0.000	0.000
383	A	422	SER	0	0.001	0.004	13.739	-0.053	-0.053	0.000	0.000	0.000	0.000
384	A	423	LEU	0	0.025	0.009	11.558	0.073	0.073	0.000	0.000	0.000	0.000
385	A	424	GLY	0	-0.006	-0.004	13.909	0.051	0.051	0.000	0.000	0.000	0.000
386	A	425	LYS	1	0.884	0.939	15.437	0.254	0.254	0.000	0.000	0.000	0.000
387	A	426	ALA	0	-0.048	-0.004	17.597	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	427	PHE	0	0.022	-0.010	17.141	0.002	0.002	0.000	0.000	0.000	0.000
389	A	428	ASP	-1	-0.817	-0.894	18.643	0.063	0.063	0.000	0.000	0.000	0.000
390	A	429	ILE	0	-0.056	-0.038	19.138	0.042	0.042	0.000	0.000	0.000	0.000
391	A	430	LEU	0	0.013	0.014	13.794	-0.042	-0.042	0.000	0.000	0.000	0.000
392	A	431	VAL	0	-0.028	-0.033	17.542	0.059	0.059	0.000	0.000	0.000	0.000
393	A	432	GLN	0	0.052	0.030	13.095	-0.077	-0.077	0.000	0.000	0.000	0.000
394	A	433	ILE	0	-0.036	-0.028	16.408	0.033	0.033	0.000	0.000	0.000	0.000
395	A	434	GLN	0	0.031	0.019	12.471	-0.113	-0.113	0.000	0.000	0.000	0.000
396	A	435	LYS	1	0.956	0.959	16.853	-0.144	-0.144	0.000	0.000	0.000	0.000
397	A	436	VAL	0	-0.026	-0.020	19.745	0.014	0.014	0.000	0.000	0.000	0.000
398	A	437	SER	0	-0.042	-0.056	22.618	-0.019	-0.019	0.000	0.000	0.000	0.000
399	A	438	PRO	0	0.020	0.001	25.970	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	439	SER	0	-0.018	0.022	28.330	0.008	0.008	0.000	0.000	0.000	0.000
401	A	440	GLN	0	0.006	-0.020	30.349	-0.004	-0.004	0.000	0.000	0.000	0.000
402	A	441	VAL	0	0.042	0.018	33.740	0.003	0.003	0.000	0.000	0.000	0.000
403	A	442	HIS	0	-0.017	0.013	36.218	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ASN)