FMO DATABASE

FMODB ID: V21R1

Calculation Name: 2RAD-A-Xray308

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	405
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7337399.404585
FMO2-HF: Nuclear repulsion	7178657.257714
FMO2-HF: Total energy	-158742.146871
FMO2-MP2: Total energy	-159212.983137

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:39:ACE )

Summations of interaction energy for fragment #1(A:39:ACE )

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.
2.73	0.099999999999998	9.523	-4.119	-2.774	-0.008

Interaction energy analysis for fragmet #1(A:39:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.026

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	41	GLN	0	0.019	0.008	3.536	0.514	1.494	0.012	-0.332	-0.661	-0.001
4	A	42	ILE	0	-0.028	0.004	5.843	0.051	0.051	0.000	0.000	0.000	0.000
5	A	43	ALA	0	0.118	0.056	6.517	0.189	0.189	0.000	0.000	0.000	0.000
6	A	44	LYS	1	1.015	0.990	7.568	0.265	0.265	0.000	0.000	0.000	0.000
7	A	45	TRP	0	0.036	0.007	9.511	0.062	0.062	0.000	0.000	0.000	0.000
8	A	46	LEU	0	0.044	0.024	6.440	0.030	0.030	0.000	0.000	0.000	0.000
9	A	47	GLU	-1	-0.878	-0.940	10.627	-0.236	-0.236	0.000	0.000	0.000	0.000
10	A	48	ALA	0	-0.087	-0.041	13.324	0.022	0.022	0.000	0.000	0.000	0.000
11	A	49	HIS	0	-0.060	-0.042	14.124	0.027	0.027	0.000	0.000	0.000	0.000
12	A	50	ALA	0	0.002	0.021	14.426	0.019	0.019	0.000	0.000	0.000	0.000
13	A	51	LYN	0	-0.005	0.005	16.090	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	52	PRO	0	-0.007	-0.015	19.703	0.002	0.002	0.000	0.000	0.000	0.000
15	A	53	LEU	0	-0.013	0.010	20.366	0.011	0.011	0.000	0.000	0.000	0.000
16	A	54	LYS	1	0.926	0.980	22.791	0.024	0.024	0.000	0.000	0.000	0.000
17	A	55	THR	0	0.010	-0.013	25.627	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	56	THR	0	0.095	0.042	24.363	0.007	0.007	0.000	0.000	0.000	0.000
19	A	57	ASN	0	0.034	0.032	26.243	0.005	0.005	0.000	0.000	0.000	0.000
20	A	58	PRO	0	0.076	0.026	30.060	0.001	0.001	0.000	0.000	0.000	0.000
21	A	59	THR	0	-0.029	0.001	32.120	0.003	0.003	0.000	0.000	0.000	0.000
22	A	60	ALA	0	0.014	0.020	31.002	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	61	SER	0	-0.009	-0.018	30.876	0.002	0.002	0.000	0.000	0.000	0.000
24	A	62	LEU	0	0.043	0.015	30.079	0.002	0.002	0.000	0.000	0.000	0.000
25	A	63	ASN	0	0.044	0.008	30.149	0.006	0.006	0.000	0.000	0.000	0.000
26	A	64	ASP	-1	-0.887	-0.948	25.082	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	65	LEU	0	0.044	0.019	24.591	0.002	0.002	0.000	0.000	0.000	0.000
28	A	66	LYS	1	0.976	0.998	26.543	0.000	0.000	0.000	0.000	0.000	0.000
29	A	67	PRO	0	-0.046	-0.023	23.218	0.006	0.006	0.000	0.000	0.000	0.000
30	A	68	LEU	0	0.075	0.036	23.054	0.008	0.008	0.000	0.000	0.000	0.000
31	A	69	LYS	1	0.955	0.978	25.405	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	70	ASN	0	0.015	-0.021	26.785	0.001	0.001	0.000	0.000	0.000	0.000
33	A	71	MET	0	-0.032	0.022	20.340	0.007	0.007	0.000	0.000	0.000	0.000
34	A	72	VAL	0	0.015	0.005	23.916	0.010	0.010	0.000	0.000	0.000	0.000
35	A	73	GLY	0	0.000	0.007	26.012	0.003	0.003	0.000	0.000	0.000	0.000
36	A	74	SER	0	-0.056	-0.045	28.370	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	75	ALA	0	0.002	0.014	28.008	0.000	0.000	0.000	0.000	0.000	0.000
38	A	76	SER	0	-0.014	-0.009	30.116	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	77	ILE	0	0.024	0.020	29.767	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	78	VAL	0	-0.018	-0.023	25.792	0.006	0.006	0.000	0.000	0.000	0.000
41	A	79	GLY	0	0.001	0.024	25.279	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	80	LEU	0	-0.037	-0.025	23.529	0.003	0.003	0.000	0.000	0.000	0.000
43	A	81	GLY	0	0.066	0.013	22.419	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	82	GLU	-1	-0.828	-0.893	22.073	0.024	0.024	0.000	0.000	0.000	0.000
45	A	83	ALA	0	-0.013	-0.013	18.019	0.004	0.004	0.000	0.000	0.000	0.000
46	A	84	THR	0	0.046	0.027	19.748	0.004	0.004	0.000	0.000	0.000	0.000
47	A	85	HIS	1	0.802	0.879	22.434	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	86	GLY	0	0.075	0.038	25.226	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	87	ALA	0	0.029	0.028	23.351	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	88	HIS	0	0.003	-0.011	25.389	0.004	0.004	0.000	0.000	0.000	0.000
51	A	89	GLU	-1	-0.802	-0.858	23.383	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	90	VAL	0	-0.025	-0.010	21.464	0.004	0.004	0.000	0.000	0.000	0.000
53	A	91	PHE	0	0.031	0.018	23.871	0.005	0.005	0.000	0.000	0.000	0.000
54	A	92	THR	0	0.018	-0.013	27.447	0.004	0.004	0.000	0.000	0.000	0.000
55	A	93	MET	0	-0.006	0.013	22.040	0.004	0.004	0.000	0.000	0.000	0.000
56	A	94	LYS	1	0.802	0.901	24.214	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	95	HIS	0	0.024	0.001	26.308	0.001	0.001	0.000	0.000	0.000	0.000
58	A	96	ARG	1	0.816	0.930	26.707	0.012	0.012	0.000	0.000	0.000	0.000
59	A	97	ILE	0	0.025	0.011	23.358	0.001	0.001	0.000	0.000	0.000	0.000
60	A	98	VAL	0	0.031	0.031	27.889	0.003	0.003	0.000	0.000	0.000	0.000
61	A	99	LYS	1	0.858	0.924	30.939	0.002	0.002	0.000	0.000	0.000	0.000
62	A	100	TYR	0	0.011	-0.012	28.810	0.000	0.000	0.000	0.000	0.000	0.000
63	A	101	LEU	0	-0.035	-0.024	27.508	0.001	0.001	0.000	0.000	0.000	0.000
64	A	102	VAL	0	-0.017	0.004	31.530	0.001	0.001	0.000	0.000	0.000	0.000
65	A	103	SER	0	-0.086	-0.044	34.677	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	104	GLU	-1	-0.918	-0.953	32.634	0.012	0.012	0.000	0.000	0.000	0.000
67	A	105	LYS	1	0.735	0.902	29.909	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	106	GLY	0	0.050	0.029	33.782	0.003	0.003	0.000	0.000	0.000	0.000
69	A	107	PHE	0	-0.022	-0.011	30.546	0.002	0.002	0.000	0.000	0.000	0.000
70	A	108	THR	0	0.003	-0.009	35.398	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	109	ASN	0	0.033	0.024	36.392	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	110	LEU	0	0.011	0.003	31.887	0.002	0.002	0.000	0.000	0.000	0.000
73	A	111	VAL	0	0.025	0.013	33.085	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	112	LEU	0	0.037	0.009	31.853	0.003	0.003	0.000	0.000	0.000	0.000
75	A	113	GLU	-1	-0.843	-0.916	28.064	0.051	0.051	0.000	0.000	0.000	0.000
76	A	114	GLU	-1	-0.744	-0.840	32.088	0.017	0.017	0.000	0.000	0.000	0.000
77	A	115	GLY	0	0.007	0.004	35.602	0.002	0.002	0.000	0.000	0.000	0.000
78	A	116	TRP	0	-0.005	-0.014	38.671	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	117	ASP	-1	-0.741	-0.866	40.463	0.020	0.020	0.000	0.000	0.000	0.000
80	A	118	ARG	1	0.890	0.944	39.561	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	119	ALA	0	0.010	-0.012	39.165	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	120	LEU	0	0.005	0.020	41.127	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	121	GLU	-1	-0.935	-0.975	44.491	0.010	0.010	0.000	0.000	0.000	0.000
84	A	122	LEU	0	-0.061	-0.029	38.456	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	123	ASP	-1	-0.830	-0.917	42.462	0.017	0.017	0.000	0.000	0.000	0.000
86	A	124	ARG	1	0.972	0.982	43.461	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	125	TYR	0	0.004	0.025	42.032	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	126	VAL	0	0.007	0.006	40.054	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	127	LEU	0	-0.032	-0.003	43.448	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	128	THR	0	-0.075	-0.066	46.526	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	129	GLY	0	-0.005	-0.008	47.315	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	130	LYS	1	0.920	0.968	48.356	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	131	GLY	0	-0.002	-0.010	48.335	0.001	0.001	0.000	0.000	0.000	0.000
94	A	132	ASN	0	0.042	0.016	45.826	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	133	PRO	0	0.084	0.033	41.429	0.001	0.001	0.000	0.000	0.000	0.000
96	A	134	SER	0	-0.007	0.007	40.860	0.001	0.001	0.000	0.000	0.000	0.000
97	A	135	GLN	0	-0.022	-0.012	41.935	0.001	0.001	0.000	0.000	0.000	0.000
98	A	136	HIS	0	0.020	0.005	42.752	0.001	0.001	0.000	0.000	0.000	0.000
99	A	137	LEU	0	-0.010	0.020	36.328	0.002	0.002	0.000	0.000	0.000	0.000
100	A	138	THR	0	-0.034	-0.070	34.752	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	139	PRO	0	-0.039	-0.034	36.325	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	140	VAL	0	0.025	0.011	30.224	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	141	PHE	0	-0.027	-0.014	29.418	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	142	LYS	1	0.813	0.940	33.865	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	143	THR	0	0.006	-0.005	31.804	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	144	LYS	1	0.969	0.963	35.035	0.015	0.015	0.000	0.000	0.000	0.000
107	A	145	GLU	-1	-0.741	-0.874	30.382	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	146	MET	0	-0.035	-0.009	32.171	0.003	0.003	0.000	0.000	0.000	0.000
109	A	147	LEU	0	-0.031	-0.019	34.621	0.002	0.002	0.000	0.000	0.000	0.000
110	A	148	ASP	-1	-0.909	-0.949	35.160	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	149	LEU	0	-0.050	-0.020	32.119	0.001	0.001	0.000	0.000	0.000	0.000
112	A	150	LEU	0	0.003	-0.009	35.277	0.001	0.001	0.000	0.000	0.000	0.000
113	A	151	ASP	-1	-0.829	-0.903	38.482	0.001	0.001	0.000	0.000	0.000	0.000
114	A	152	TRP	0	0.025	0.002	35.744	0.000	0.000	0.000	0.000	0.000	0.000
115	A	153	ILE	0	0.002	-0.005	35.842	0.001	0.001	0.000	0.000	0.000	0.000
116	A	154	ARG	1	0.888	0.958	39.579	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	155	GLN	0	-0.065	-0.024	41.799	0.000	0.000	0.000	0.000	0.000	0.000
118	A	156	TYR	0	-0.036	-0.010	39.782	0.000	0.000	0.000	0.000	0.000	0.000
119	A	157	ASN	0	0.021	-0.014	42.347	0.001	0.001	0.000	0.000	0.000	0.000
120	A	158	ALA	0	-0.004	0.014	44.576	0.000	0.000	0.000	0.000	0.000	0.000
121	A	159	ASN	0	-0.015	0.002	45.878	0.000	0.000	0.000	0.000	0.000	0.000
122	A	160	PRO	0	0.050	0.008	47.503	0.001	0.001	0.000	0.000	0.000	0.000
123	A	161	LYN	0	-0.021	-0.002	46.897	0.001	0.001	0.000	0.000	0.000	0.000
124	A	162	HIS	0	0.000	-0.001	42.627	0.001	0.001	0.000	0.000	0.000	0.000
125	A	163	LYS	1	0.905	0.937	45.629	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	164	SER	0	-0.035	-0.004	42.866	0.001	0.001	0.000	0.000	0.000	0.000
127	A	165	LYS	1	0.842	0.931	42.827	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	166	VAL	0	-0.002	-0.006	37.479	0.002	0.002	0.000	0.000	0.000	0.000
129	A	167	ARG	1	0.863	0.944	40.236	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	168	VAL	0	-0.010	-0.011	37.455	0.001	0.001	0.000	0.000	0.000	0.000
131	A	169	ILE	0	0.006	0.014	37.648	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	170	GLY	0	0.011	0.024	36.465	0.001	0.001	0.000	0.000	0.000	0.000
133	A	171	MET	0	-0.019	-0.025	29.480	0.002	0.002	0.000	0.000	0.000	0.000
134	A	172	ASP	-1	-0.761	-0.882	33.544	0.041	0.041	0.000	0.000	0.000	0.000
135	A	173	ILE	0	-0.005	-0.003	35.955	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	174	GLN	0	-0.066	-0.057	33.666	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	175	SER	0	-0.020	-0.015	39.035	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	176	VAL	0	-0.050	-0.005	42.734	0.001	0.001	0.000	0.000	0.000	0.000
139	A	177	ASN	0	0.031	0.006	45.465	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	178	GLU	-1	-0.859	-0.962	47.842	0.013	0.013	0.000	0.000	0.000	0.000
141	A	179	ASN	0	-0.037	-0.001	47.449	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	180	VAL	0	0.007	0.001	45.794	0.000	0.000	0.000	0.000	0.000	0.000
143	A	181	TYR	0	0.031	-0.004	48.896	0.000	0.000	0.000	0.000	0.000	0.000
144	A	182	ASN	0	0.034	0.003	52.256	0.000	0.000	0.000	0.000	0.000	0.000
145	A	183	ASN	0	-0.044	-0.016	49.327	0.000	0.000	0.000	0.000	0.000	0.000
146	A	184	ILE	0	0.009	0.006	50.386	0.000	0.000	0.000	0.000	0.000	0.000
147	A	185	ILE	0	-0.024	-0.015	53.890	0.000	0.000	0.000	0.000	0.000	0.000
148	A	186	GLU	-1	-0.881	-0.952	56.393	0.012	0.012	0.000	0.000	0.000	0.000
149	A	187	TYR	0	0.025	0.008	55.222	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	ILE	0	-0.035	-0.006	56.669	0.000	0.000	0.000	0.000	0.000	0.000
151	A	189	LYS	1	0.841	0.907	59.669	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	190	ALA	0	0.018	0.009	60.052	0.000	0.000	0.000	0.000	0.000	0.000
153	A	191	ASN	0	-0.056	-0.028	58.827	0.000	0.000	0.000	0.000	0.000	0.000
154	A	192	ASN	0	0.030	-0.004	61.880	0.000	0.000	0.000	0.000	0.000	0.000
155	A	193	SER	0	0.061	0.055	63.548	0.000	0.000	0.000	0.000	0.000	0.000
156	A	194	LYS	1	0.898	0.952	64.737	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	195	LEU	0	0.017	0.005	60.623	0.000	0.000	0.000	0.000	0.000	0.000
158	A	196	LEU	0	0.025	0.027	60.911	0.000	0.000	0.000	0.000	0.000	0.000
159	A	197	PRO	0	0.007	-0.007	62.387	0.000	0.000	0.000	0.000	0.000	0.000
160	A	198	ARG	1	0.892	0.968	59.173	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	199	VAL	0	-0.003	-0.015	56.562	0.001	0.001	0.000	0.000	0.000	0.000
162	A	200	GLU	-1	-0.917	-0.991	58.333	0.013	0.013	0.000	0.000	0.000	0.000
163	A	201	GLU	-1	-0.914	-0.945	60.072	0.013	0.013	0.000	0.000	0.000	0.000
164	A	202	LYS	1	0.828	0.896	56.367	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	203	ILE	0	0.001	0.025	54.202	0.000	0.000	0.000	0.000	0.000	0.000
166	A	204	LYS	1	0.961	0.994	55.404	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	205	GLY	0	-0.040	-0.023	57.028	0.000	0.000	0.000	0.000	0.000	0.000
168	A	206	LEU	0	0.007	0.000	50.656	0.000	0.000	0.000	0.000	0.000	0.000
169	A	207	ILE	0	0.018	0.015	51.823	0.000	0.000	0.000	0.000	0.000	0.000
170	A	208	PRO	0	-0.061	-0.033	51.127	0.000	0.000	0.000	0.000	0.000	0.000
171	A	209	VAL	0	0.031	0.017	50.332	0.000	0.000	0.000	0.000	0.000	0.000
172	A	210	THR	0	0.052	0.030	46.678	0.001	0.001	0.000	0.000	0.000	0.000
173	A	211	LYS	1	0.859	0.947	46.065	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	212	ASP	-1	-0.842	-0.915	43.414	0.016	0.016	0.000	0.000	0.000	0.000
175	A	213	MET	0	0.021	0.005	36.530	0.001	0.001	0.000	0.000	0.000	0.000
176	A	214	ASN	0	0.030	0.031	41.580	0.002	0.002	0.000	0.000	0.000	0.000
177	A	215	THR	0	-0.075	-0.064	44.081	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	216	PHE	0	-0.032	-0.018	45.078	0.000	0.000	0.000	0.000	0.000	0.000
179	A	217	GLU	-1	-0.874	-0.963	41.200	0.030	0.030	0.000	0.000	0.000	0.000
180	A	218	SER	0	-0.094	-0.020	44.684	0.000	0.000	0.000	0.000	0.000	0.000
181	A	219	LEU	0	0.004	0.018	47.635	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	220	THR	0	0.025	-0.014	50.152	0.000	0.000	0.000	0.000	0.000	0.000
183	A	221	LYS	1	0.836	0.918	50.648	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	222	GLU	-1	-0.855	-0.930	52.831	0.018	0.018	0.000	0.000	0.000	0.000
185	A	223	GLU	-1	-0.810	-0.913	46.888	0.025	0.025	0.000	0.000	0.000	0.000
186	A	224	LYS	1	0.894	0.948	47.936	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	225	GLU	-1	-0.960	-0.988	49.757	0.023	0.023	0.000	0.000	0.000	0.000
188	A	226	LYS	1	0.951	0.991	52.396	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	227	TYR	0	0.052	0.023	50.638	0.000	0.000	0.000	0.000	0.000	0.000
190	A	228	VAL	0	0.050	0.031	47.188	0.000	0.000	0.000	0.000	0.000	0.000
191	A	229	LEU	0	0.004	-0.024	49.654	0.001	0.001	0.000	0.000	0.000	0.000
192	A	230	ASP	-1	-0.804	-0.912	52.487	0.019	0.019	0.000	0.000	0.000	0.000
193	A	231	ALA	0	0.011	0.012	49.083	0.000	0.000	0.000	0.000	0.000	0.000
194	A	232	LYS	1	0.971	0.994	48.091	-0.030	-0.030	0.000	0.000	0.000	0.000
195	A	233	THR	0	-0.042	-0.008	51.427	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	234	ILE	0	-0.037	-0.016	52.763	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	235	SER	0	-0.026	-0.021	48.588	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	236	ALA	0	-0.043	-0.018	51.780	0.000	0.000	0.000	0.000	0.000	0.000
199	A	237	LEU	0	0.010	0.013	54.214	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	238	LEU	0	-0.029	-0.032	52.644	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	239	GLU	-1	-0.997	-0.986	52.156	0.026	0.026	0.000	0.000	0.000	0.000
202	A	240	GLU	-1	-0.850	-0.927	55.107	0.021	0.021	0.000	0.000	0.000	0.000
203	A	241	ASN	0	-0.070	-0.048	58.756	0.000	0.000	0.000	0.000	0.000	0.000
204	A	242	LYS	1	1.000	1.033	52.088	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	243	SER	0	-0.074	-0.053	57.330	0.000	0.000	0.000	0.000	0.000	0.000
206	A	244	TYR	0	-0.043	-0.010	60.122	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	245	LEU	0	0.008	0.016	57.108	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	246	ASN	0	0.048	0.038	56.950	0.001	0.001	0.000	0.000	0.000	0.000
209	A	247	GLY	0	0.108	0.064	55.111	0.001	0.001	0.000	0.000	0.000	0.000
210	A	248	LYS	1	0.861	0.918	53.054	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	249	SER	0	-0.082	-0.039	52.652	0.000	0.000	0.000	0.000	0.000	0.000
212	A	250	LYS	1	1.004	0.969	49.576	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	251	GLU	-1	-0.881	-0.941	49.642	0.017	0.017	0.000	0.000	0.000	0.000
214	A	252	PHE	0	0.054	0.034	51.595	0.001	0.001	0.000	0.000	0.000	0.000
215	A	253	ALA	0	-0.021	-0.003	47.350	0.001	0.001	0.000	0.000	0.000	0.000
216	A	254	TRP	0	0.002	-0.012	43.343	0.002	0.002	0.000	0.000	0.000	0.000
217	A	255	ILE	0	-0.008	0.010	47.728	0.000	0.000	0.000	0.000	0.000	0.000
218	A	256	LYS	1	0.954	0.984	47.735	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	257	GLN	0	0.019	0.020	41.129	0.001	0.001	0.000	0.000	0.000	0.000
220	A	258	ASN	0	0.013	-0.013	45.139	0.000	0.000	0.000	0.000	0.000	0.000
221	A	259	ALA	0	0.053	0.016	46.865	0.000	0.000	0.000	0.000	0.000	0.000
222	A	260	ARG	1	0.947	0.974	40.163	-0.038	-0.038	0.000	0.000	0.000	0.000
223	A	261	ILE	0	-0.043	0.007	41.400	0.002	0.002	0.000	0.000	0.000	0.000
224	A	262	ILE	0	0.020	0.001	43.769	0.001	0.001	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.867	-0.939	45.249	0.030	0.030	0.000	0.000	0.000	0.000
226	A	264	GLN	0	-0.034	0.005	39.555	0.000	0.000	0.000	0.000	0.000	0.000
227	A	265	PHE	0	-0.005	-0.003	41.556	0.001	0.001	0.000	0.000	0.000	0.000
228	A	266	THR	0	0.003	0.005	42.556	0.000	0.000	0.000	0.000	0.000	0.000
229	A	267	THR	0	-0.102	-0.069	41.019	0.000	0.000	0.000	0.000	0.000	0.000
230	A	268	MET	0	-0.096	-0.041	37.520	0.003	0.003	0.000	0.000	0.000	0.000
231	A	269	LEU	0	0.002	0.021	39.736	0.002	0.002	0.000	0.000	0.000	0.000
232	A	270	ALA	0	0.045	0.038	41.872	0.000	0.000	0.000	0.000	0.000	0.000
233	A	271	THR	0	-0.008	-0.032	41.996	0.001	0.001	0.000	0.000	0.000	0.000
234	A	272	PRO	0	-0.172	-0.058	38.714	0.001	0.001	0.000	0.000	0.000	0.000
235	A	273	PRO	0	0.013	0.011	40.731	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	274	ASP	-1	-0.874	-0.932	39.847	0.038	0.038	0.000	0.000	0.000	0.000
237	A	275	LYS	1	0.954	0.979	36.688	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	276	PRO	0	0.079	0.036	33.274	0.001	0.001	0.000	0.000	0.000	0.000
239	A	277	ALA	0	0.020	-0.003	31.708	0.002	0.002	0.000	0.000	0.000	0.000
240	A	278	ASP	-1	-0.850	-0.942	32.706	0.056	0.056	0.000	0.000	0.000	0.000
241	A	279	PHE	0	-0.023	0.000	33.828	0.001	0.001	0.000	0.000	0.000	0.000
242	A	280	TYR	0	0.026	0.003	30.181	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	LEU	0	0.007	0.002	31.111	0.003	0.003	0.000	0.000	0.000	0.000
244	A	282	LYS	1	0.922	0.953	32.557	-0.042	-0.042	0.000	0.000	0.000	0.000
245	A	283	HIS	1	0.851	0.924	31.789	-0.049	-0.049	0.000	0.000	0.000	0.000
246	A	284	ASP	-1	-0.750	-0.883	28.615	0.069	0.069	0.000	0.000	0.000	0.000
247	A	285	ILE	0	-0.026	-0.003	31.944	0.002	0.002	0.000	0.000	0.000	0.000
248	A	286	ALA	0	0.046	0.033	34.058	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	287	MET	0	-0.054	-0.016	29.996	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	288	TYR	0	0.008	0.006	31.460	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	289	GLU	-1	-0.962	-0.987	32.859	0.044	0.044	0.000	0.000	0.000	0.000
252	A	290	ASN	0	0.003	0.001	36.424	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	291	ALA	0	0.020	0.029	32.837	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	292	LYS	1	0.891	0.942	34.444	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	293	TRP	0	0.034	0.031	35.612	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	294	THR	0	0.007	-0.032	36.565	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	295	GLU	-1	-0.912	-0.942	34.329	0.044	0.044	0.000	0.000	0.000	0.000
258	A	296	GLU	-1	-0.903	-0.950	37.044	0.043	0.043	0.000	0.000	0.000	0.000
259	A	297	HIS	0	-0.085	-0.034	39.897	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	298	LEU	0	-0.080	-0.038	40.202	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	299	GLY	0	0.008	0.024	39.452	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	300	LYS	1	0.884	0.963	32.998	-0.035	-0.035	0.000	0.000	0.000	0.000
263	A	301	THR	0	-0.034	-0.035	33.256	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	302	ILE	0	-0.020	0.005	29.109	0.004	0.004	0.000	0.000	0.000	0.000
265	A	303	VAL	0	0.017	-0.004	28.374	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	304	TRP	0	0.038	0.023	27.636	0.006	0.006	0.000	0.000	0.000	0.000
267	A	305	GLY	0	0.049	0.005	26.689	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	306	HIS	0	-0.033	-0.016	20.904	0.008	0.008	0.000	0.000	0.000	0.000
269	A	307	ASN	0	0.034	-0.001	17.778	0.002	0.002	0.000	0.000	0.000	0.000
270	A	308	GLY	0	-0.005	-0.031	21.231	0.013	0.013	0.000	0.000	0.000	0.000
271	A	309	HIS	1	0.825	0.909	22.111	-0.061	-0.061	0.000	0.000	0.000	0.000
272	A	310	VAL	0	0.012	0.026	22.324	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	311	SER	0	-0.035	-0.016	19.124	0.001	0.001	0.000	0.000	0.000	0.000
274	A	312	LYS	1	0.840	0.925	20.383	-0.136	-0.136	0.000	0.000	0.000	0.000
275	A	313	THR	0	-0.018	-0.009	17.392	0.007	0.007	0.000	0.000	0.000	0.000
276	A	314	ASN	0	-0.007	0.003	20.186	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	315	MET	0	-0.015	0.006	17.051	0.011	0.011	0.000	0.000	0.000	0.000
278	A	316	LEU	0	0.000	0.011	18.889	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	317	SER	0	0.070	0.019	20.258	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	318	PHE	0	-0.024	-0.005	21.748	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	319	ILE	0	-0.002	0.009	24.015	-0.010	-0.010	0.000	0.000	0.000	0.000
282	A	320	TYR	0	-0.033	-0.010	25.666	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	321	PRO	0	0.013	0.018	25.838	0.011	0.011	0.000	0.000	0.000	0.000
284	A	322	LYS	1	0.795	0.876	26.308	-0.088	-0.088	0.000	0.000	0.000	0.000
285	A	323	VAL	0	-0.005	0.007	23.610	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	324	ALA	0	0.005	-0.023	26.878	0.003	0.003	0.000	0.000	0.000	0.000
287	A	325	GLY	0	0.009	0.006	24.761	0.000	0.000	0.000	0.000	0.000	0.000
288	A	326	GLN	0	0.046	0.024	23.715	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	327	HIS	0	0.041	0.034	25.947	0.000	0.000	0.000	0.000	0.000	0.000
290	A	328	LEU	0	0.010	0.008	27.941	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	329	ALA	0	-0.026	-0.016	25.064	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	330	GLU	-1	-0.877	-0.916	27.014	0.103	0.103	0.000	0.000	0.000	0.000
293	A	331	TYR	0	-0.061	-0.028	29.103	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	332	TYR	0	-0.096	-0.073	30.053	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	333	GLY	0	0.066	0.047	28.408	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	334	LYS	1	0.848	0.902	21.168	-0.135	-0.135	0.000	0.000	0.000	0.000
297	A	335	ARG	1	0.933	0.976	27.237	-0.060	-0.060	0.000	0.000	0.000	0.000
298	A	336	TYR	0	-0.029	-0.029	24.520	-0.008	-0.008	0.000	0.000	0.000	0.000
299	A	337	VAL	0	-0.020	-0.023	22.818	0.010	0.010	0.000	0.000	0.000	0.000
300	A	338	SER	0	-0.004	0.004	20.382	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	339	ILE	0	-0.010	-0.004	19.989	0.013	0.013	0.000	0.000	0.000	0.000
302	A	340	GLY	0	0.063	0.042	18.107	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	341	THR	0	-0.042	-0.023	17.852	-0.006	-0.006	0.000	0.000	0.000	0.000
304	A	342	SER	0	0.009	0.010	12.461	0.020	0.020	0.000	0.000	0.000	0.000
305	A	343	VAL	0	0.033	0.019	15.391	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	344	TYR	0	-0.010	0.010	11.232	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	345	GLU	-1	-0.877	-0.948	14.513	-0.171	-0.171	0.000	0.000	0.000	0.000
308	A	346	GLY	0	0.014	0.017	17.451	0.014	0.014	0.000	0.000	0.000	0.000
309	A	347	GLN	0	-0.025	0.004	21.042	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	348	TYR	0	-0.066	-0.058	20.597	0.002	0.002	0.000	0.000	0.000	0.000
311	A	349	ASN	0	-0.022	-0.027	25.103	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	350	VAL	0	-0.027	-0.014	25.306	0.004	0.004	0.000	0.000	0.000	0.000
313	A	351	LYS	1	0.945	0.981	27.757	-0.019	-0.019	0.000	0.000	0.000	0.000
314	A	352	ASN	0	0.096	0.038	28.675	0.004	0.004	0.000	0.000	0.000	0.000
315	A	353	SER	0	0.020	-0.012	29.939	0.002	0.002	0.000	0.000	0.000	0.000
316	A	354	ASP	-1	-0.943	-0.955	31.176	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	355	GLY	0	-0.032	-0.011	33.554	0.002	0.002	0.000	0.000	0.000	0.000
318	A	356	GLU	-1	-0.980	-0.969	34.548	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	357	PHE	0	-0.053	-0.035	29.332	0.000	0.000	0.000	0.000	0.000	0.000
320	A	358	GLY	0	0.047	0.016	31.079	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	359	PRO	0	-0.012	0.002	28.832	0.001	0.001	0.000	0.000	0.000	0.000
322	A	360	TYR	0	-0.014	-0.013	28.245	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	361	GLY	0	0.050	0.052	24.248	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	362	THR	0	-0.056	-0.055	20.872	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	363	LEU	0	-0.048	-0.019	16.294	0.005	0.005	0.000	0.000	0.000	0.000
326	A	364	LYS	1	0.957	0.981	16.058	0.113	0.113	0.000	0.000	0.000	0.000
327	A	365	SER	0	-0.047	-0.017	10.880	0.033	0.033	0.000	0.000	0.000	0.000
328	A	366	ASP	-1	-0.870	-0.943	11.149	-0.294	-0.294	0.000	0.000	0.000	0.000
329	A	367	ASP	-1	-0.867	-0.926	7.355	-0.177	-0.177	0.000	0.000	0.000	0.000
330	A	368	PRO	0	0.015	-0.001	5.279	0.006	0.006	0.000	0.000	0.000	0.000
331	A	369	ASN	0	-0.058	-0.050	3.180	-0.622	-0.191	0.032	-0.230	-0.233	-0.001
332	A	370	SER	0	-0.025	-0.004	4.270	0.605	0.711	0.000	-0.005	-0.100	0.000
333	A	371	TYR	0	-0.046	-0.045	5.980	-0.021	-0.021	0.000	0.000	0.000	0.000
334	A	372	ASN	0	0.038	0.003	7.443	-0.099	-0.099	0.000	0.000	0.000	0.000
335	A	373	TYR	0	0.052	0.062	5.899	-0.110	-0.110	0.000	0.000	0.000	0.000
336	A	374	ILE	0	-0.012	0.023	2.104	3.471	-1.219	9.426	-3.343	-1.393	-0.005
337	A	375	PHE	0	-0.058	-0.040	6.019	0.047	0.047	0.000	0.000	0.000	0.000
338	A	376	GLY	0	0.011	-0.001	9.175	0.048	0.048	0.000	0.000	0.000	0.000
339	A	377	GLN	0	-0.040	-0.006	8.109	0.101	0.101	0.000	0.000	0.000	0.000
340	A	378	VAL	0	-0.078	-0.043	10.064	0.054	0.054	0.000	0.000	0.000	0.000
341	A	379	LYS	1	0.962	0.995	12.226	0.384	0.384	0.000	0.000	0.000	0.000
342	A	380	LYS	1	0.831	0.914	15.472	0.163	0.163	0.000	0.000	0.000	0.000
343	A	381	ASP	-1	-0.869	-0.918	17.138	-0.112	-0.112	0.000	0.000	0.000	0.000
344	A	382	GLN	0	-0.016	-0.022	18.597	0.002	0.002	0.000	0.000	0.000	0.000
345	A	383	PHE	0	-0.017	-0.021	12.128	0.003	0.003	0.000	0.000	0.000	0.000
346	A	384	PHE	0	0.037	0.020	16.971	0.010	0.010	0.000	0.000	0.000	0.000
347	A	385	ILE	0	0.006	0.000	11.885	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	386	ASP	-1	-0.818	-0.895	15.932	0.140	0.140	0.000	0.000	0.000	0.000
349	A	387	LEU	0	0.015	-0.010	11.483	0.007	0.007	0.000	0.000	0.000	0.000
350	A	388	ARG	1	0.819	0.891	14.194	-0.080	-0.080	0.000	0.000	0.000	0.000
351	A	389	LYS	1	0.850	0.943	16.455	-0.059	-0.059	0.000	0.000	0.000	0.000
352	A	390	ALA	0	0.032	0.020	11.729	-0.018	-0.018	0.000	0.000	0.000	0.000
353	A	391	ASN	0	-0.020	-0.040	13.705	0.037	0.037	0.000	0.000	0.000	0.000
354	A	392	GLY	0	0.030	0.013	12.308	-0.027	-0.027	0.000	0.000	0.000	0.000
355	A	393	VAL	0	0.058	0.030	6.513	0.009	0.009	0.000	0.000	0.000	0.000
356	A	394	THR	0	0.000	0.001	7.165	0.247	0.247	0.000	0.000	0.000	0.000
357	A	395	LYS	1	0.982	1.009	8.225	-0.208	-0.208	0.000	0.000	0.000	0.000
358	A	396	THR	0	0.024	0.004	10.143	-0.023	-0.023	0.000	0.000	0.000	0.000
359	A	397	TRP	0	0.029	0.027	3.390	-1.104	-0.561	0.053	-0.209	-0.387	-0.001
360	A	398	LEU	0	-0.038	-0.024	6.931	-0.014	-0.014	0.000	0.000	0.000	0.000
361	A	399	ASN	0	-0.091	-0.061	9.060	-0.190	-0.190	0.000	0.000	0.000	0.000
362	A	400	GLU	-1	-0.869	-0.911	7.187	1.464	1.464	0.000	0.000	0.000	0.000
363	A	401	GLN	0	0.006	-0.014	10.211	-0.076	-0.076	0.000	0.000	0.000	0.000
364	A	402	HIS	1	0.853	0.948	6.020	-1.515	-1.515	0.000	0.000	0.000	0.000
365	A	403	PRO	0	0.111	0.056	7.845	-0.073	-0.073	0.000	0.000	0.000	0.000
366	A	404	ILE	0	-0.039	-0.025	9.303	0.034	0.034	0.000	0.000	0.000	0.000
367	A	405	PHE	0	0.012	-0.009	11.898	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	406	ALA	0	-0.010	0.002	15.018	0.010	0.010	0.000	0.000	0.000	0.000
369	A	407	GLY	0	0.018	0.009	17.839	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	408	ILE	0	-0.043	-0.002	20.441	0.001	0.001	0.000	0.000	0.000	0.000
371	A	409	THR	0	-0.027	-0.024	22.948	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	410	THR	0	0.000	-0.010	26.348	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	411	GLU	-1	-0.856	-0.921	22.681	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	412	GLY	0	0.048	0.009	25.599	-0.004	-0.004	0.000	0.000	0.000	0.000
375	A	413	PRO	0	-0.039	-0.028	25.412	0.002	0.002	0.000	0.000	0.000	0.000
376	A	414	ASP	-1	-0.894	-0.926	25.281	0.024	0.024	0.000	0.000	0.000	0.000
377	A	415	ILE	0	-0.069	-0.024	23.251	0.008	0.008	0.000	0.000	0.000	0.000
378	A	416	PRO	0	-0.013	0.018	18.992	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	417	LYS	1	0.983	0.969	17.998	0.002	0.002	0.000	0.000	0.000	0.000
380	A	418	THR	0	-0.077	-0.043	13.398	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	419	VAL	0	0.027	0.012	14.621	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	420	ASP	-1	-0.834	-0.914	12.352	0.352	0.352	0.000	0.000	0.000	0.000
383	A	421	ILE	0	-0.034	-0.036	12.098	-0.039	-0.039	0.000	0.000	0.000	0.000
384	A	422	SER	0	0.002	0.004	11.552	0.074	0.074	0.000	0.000	0.000	0.000
385	A	423	LEU	0	0.021	0.009	9.659	-0.071	-0.071	0.000	0.000	0.000	0.000
386	A	424	GLY	0	-0.005	-0.004	11.712	-0.069	-0.069	0.000	0.000	0.000	0.000
387	A	425	LYS	1	0.884	0.939	13.360	-0.389	-0.389	0.000	0.000	0.000	0.000
388	A	426	ALA	0	-0.046	-0.002	15.357	-0.037	-0.037	0.000	0.000	0.000	0.000
389	A	427	PHE	0	0.024	-0.010	15.271	-0.036	-0.036	0.000	0.000	0.000	0.000
390	A	428	ASP	-1	-0.822	-0.895	16.583	0.154	0.154	0.000	0.000	0.000	0.000
391	A	429	ILE	0	-0.054	-0.037	17.487	0.003	0.003	0.000	0.000	0.000	0.000
392	A	430	LEU	0	0.012	0.014	12.496	0.009	0.009	0.000	0.000	0.000	0.000
393	A	431	VAL	0	-0.026	-0.033	16.062	-0.018	-0.018	0.000	0.000	0.000	0.000
394	A	432	GLN	0	0.049	0.030	12.687	0.059	0.059	0.000	0.000	0.000	0.000
395	A	433	ILE	0	-0.034	-0.027	15.733	-0.010	-0.010	0.000	0.000	0.000	0.000
396	A	434	GLN	0	0.033	0.019	13.383	0.022	0.022	0.000	0.000	0.000	0.000
397	A	435	LYS	1	0.955	0.960	17.152	0.120	0.120	0.000	0.000	0.000	0.000
398	A	436	VAL	0	-0.028	-0.021	20.201	0.012	0.012	0.000	0.000	0.000	0.000
399	A	437	SER	0	-0.043	-0.057	22.600	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	438	PRO	0	0.024	0.002	25.854	0.006	0.006	0.000	0.000	0.000	0.000
401	A	439	SER	0	-0.021	0.022	27.924	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	440	GLN	0	-0.001	-0.023	29.867	0.001	0.001	0.000	0.000	0.000	0.000
403	A	441	VAL	0	0.043	0.016	33.053	0.002	0.002	0.000	0.000	0.000	0.000
404	A	442	HIS	0	-0.013	0.013	35.596	0.002	0.002	0.000	0.000	0.000	0.000
405	A	443	NME	0	0.006	0.007	38.854	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ACE )