FMO DATABASE

FMODB ID: 2LK8R

Calculation Name: 1QDL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QDL

Chain ID: A

ChEMBL ID:

UniProt ID: Q06128

Base Structure: X-ray

Registration Date: 2023-09-26

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	422
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8007017.470522
FMO2-HF: Nuclear repulsion	7840993.447364
FMO2-HF: Total energy	-166024.023158
FMO2-MP2: Total energy	-166514.259999

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:-1:ALA)

Summations of interaction energy for fragment #1(A:-1:ALA)

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.
-9.924	-4.922	0.16	-2.658	-2.504	-0.001

Interaction energy analysis for fragmet #1(A:-1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.011

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	2	GLU	-1	-0.898	-0.940	3.829	-4.733	-1.290	-0.025	-1.939	-1.480	0.005
4	A	3	VAL	0	-0.062	-0.016	6.866	0.071	0.071	0.000	0.000	0.000	0.000
5	A	4	HIS	0	0.014	0.009	8.544	0.367	0.367	0.000	0.000	0.000	0.000
6	A	5	PRO	0	0.022	0.014	13.046	0.063	0.063	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.019	-0.038	16.850	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	7	SER	0	-0.067	-0.043	18.206	0.008	0.008	0.000	0.000	0.000	0.000
9	A	8	GLU	-1	-0.934	-0.964	16.866	-0.383	-0.383	0.000	0.000	0.000	0.000
10	A	9	PHE	0	-0.053	-0.015	11.098	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.016	0.030	16.287	0.072	0.072	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.006	-0.015	18.241	0.015	0.015	0.000	0.000	0.000	0.000
13	A	12	PRO	0	0.057	0.005	17.740	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	13	PHE	0	-0.026	-0.014	18.454	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.978	-0.988	19.483	-0.393	-0.393	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.014	0.015	13.555	0.006	0.006	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.015	0.009	16.147	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.846	0.924	17.802	0.363	0.363	0.000	0.000	0.000	0.000
19	A	18	CYS	0	0.046	0.018	16.419	0.039	0.039	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.060	0.042	12.471	0.031	0.031	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.850	-0.948	16.112	-0.209	-0.209	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.776	0.856	19.294	0.304	0.304	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.900	-0.928	16.480	-0.356	-0.356	0.000	0.000	0.000	0.000
24	A	23	PHE	0	-0.047	-0.019	12.606	0.042	0.042	0.000	0.000	0.000	0.000
25	A	24	LYS	1	0.899	0.944	17.843	0.122	0.122	0.000	0.000	0.000	0.000
26	A	25	VAL	0	0.031	0.019	17.240	0.020	0.020	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.022	0.011	16.409	-0.046	-0.046	0.000	0.000	0.000	0.000
28	A	27	GLY	0	0.005	-0.005	16.667	0.058	0.058	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.043	-0.003	17.000	-0.066	-0.066	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.016	-0.005	18.720	0.055	0.055	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.858	-0.928	19.789	-0.383	-0.383	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.037	0.009	22.375	0.028	0.028	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.015	-0.020	24.594	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	33	GLY	0	0.056	0.004	27.479	0.004	0.004	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.012	0.008	30.228	0.002	0.002	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.063	0.013	32.498	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.033	0.003	30.087	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	37	TYR	0	-0.007	-0.025	29.837	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.875	0.941	24.745	0.256	0.256	0.000	0.000	0.000	0.000
40	A	39	ALA	0	0.062	0.047	24.930	0.004	0.004	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.924	0.968	23.095	0.175	0.175	0.000	0.000	0.000	0.000
42	A	41	TYR	0	0.051	0.003	17.697	0.010	0.010	0.000	0.000	0.000	0.000
43	A	42	SER	0	0.024	0.008	18.217	0.043	0.043	0.000	0.000	0.000	0.000
44	A	43	VAL	0	-0.009	0.005	14.130	-0.073	-0.073	0.000	0.000	0.000	0.000
45	A	44	ILE	0	0.018	0.027	13.160	0.088	0.088	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.033	-0.003	12.035	-0.138	-0.138	0.000	0.000	0.000	0.000
47	A	46	TRP	0	0.005	0.002	9.474	0.067	0.067	0.000	0.000	0.000	0.000
48	A	47	SER	0	-0.031	-0.005	11.661	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.057	-0.030	10.684	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	49	ASN	0	-0.007	-0.010	13.464	0.013	0.013	0.000	0.000	0.000	0.000
51	A	50	GLY	0	-0.010	0.012	15.916	0.021	0.021	0.000	0.000	0.000	0.000
52	A	51	TYR	0	-0.047	-0.030	17.732	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	52	LEU	0	-0.026	0.009	20.267	0.023	0.023	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.926	0.962	22.963	0.037	0.037	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.039	-0.012	25.450	0.012	0.012	0.000	0.000	0.000	0.000
56	A	55	HIS	0	0.028	-0.006	28.641	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.904	-0.944	31.509	0.008	0.008	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.801	-0.905	32.357	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	58	PRO	0	0.043	0.000	29.032	0.005	0.005	0.000	0.000	0.000	0.000
60	A	59	VAL	0	-0.021	0.004	28.563	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.021	-0.019	29.230	0.007	0.007	0.000	0.000	0.000	0.000
62	A	61	ILE	0	0.011	0.003	26.312	0.008	0.008	0.000	0.000	0.000	0.000
63	A	62	LEU	0	0.027	0.004	23.362	0.009	0.009	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.041	-0.014	24.265	0.012	0.012	0.000	0.000	0.000	0.000
65	A	64	GLY	0	-0.071	-0.010	25.242	0.010	0.010	0.000	0.000	0.000	0.000
66	A	65	TYR	0	-0.027	-0.018	20.400	0.013	0.013	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.016	-0.019	19.846	0.006	0.006	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.915	0.972	19.757	-0.172	-0.172	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.904	-0.959	17.124	0.240	0.240	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.077	-0.015	15.426	0.036	0.036	0.000	0.000	0.000	0.000
71	A	70	LYS	1	0.969	0.983	9.408	-0.704	-0.704	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.033	0.009	12.178	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	72	ALA	0	-0.069	-0.042	8.871	0.084	0.084	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.940	-0.965	8.544	-0.136	-0.136	0.000	0.000	0.000	0.000
75	A	74	ILE	0	-0.016	0.013	9.538	-0.181	-0.181	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.002	-0.006	11.898	0.119	0.119	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.031	0.009	15.541	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.051	-0.034	17.537	0.013	0.013	0.000	0.000	0.000	0.000
79	A	78	PHE	0	0.011	0.011	13.391	0.027	0.027	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.909	0.960	13.322	0.155	0.155	0.000	0.000	0.000	0.000
81	A	80	GLY	0	0.077	0.053	12.350	0.053	0.053	0.000	0.000	0.000	0.000
82	A	81	GLY	0	0.021	0.008	13.056	0.044	0.044	0.000	0.000	0.000	0.000
83	A	82	MET	0	-0.024	-0.021	15.424	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.007	0.001	15.443	0.000	0.000	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.059	0.005	19.451	0.008	0.008	0.000	0.000	0.000	0.000
86	A	85	TYR	0	-0.076	-0.029	22.624	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	86	ILE	0	0.003	0.003	26.336	0.011	0.011	0.000	0.000	0.000	0.000
88	A	87	SER	0	0.012	-0.011	29.447	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	88	TYR	0	0.059	0.005	32.538	0.005	0.005	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.816	-0.933	35.733	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.000	0.003	33.042	0.006	0.006	0.000	0.000	0.000	0.000
92	A	91	VAL	0	0.001	-0.007	35.129	0.005	0.005	0.000	0.000	0.000	0.000
93	A	92	ARG	1	0.774	0.871	37.691	0.036	0.036	0.000	0.000	0.000	0.000
94	A	93	PHE	0	-0.058	-0.018	35.321	0.004	0.004	0.000	0.000	0.000	0.000
95	A	94	TRP	0	-0.082	-0.065	32.093	0.000	0.000	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.879	-0.929	39.151	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.922	0.971	42.587	0.012	0.012	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.002	-0.008	41.999	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	ARG	1	0.877	0.935	45.651	0.022	0.022	0.000	0.000	0.000	0.000
100	A	99	ASP	-1	-0.858	-0.926	44.488	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.094	-0.059	46.647	0.002	0.002	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.895	0.973	46.135	0.032	0.032	0.000	0.000	0.000	0.000
103	A	102	PRO	0	0.052	0.052	44.390	0.001	0.001	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.053	0.028	39.094	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	104	ALA	0	-0.005	0.016	39.331	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	GLU	-1	-0.774	-0.891	36.105	-0.075	-0.075	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.896	-0.945	35.479	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	107	TRP	0	-0.088	-0.055	29.075	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	108	PRO	0	-0.043	-0.008	29.003	0.006	0.006	0.000	0.000	0.000	0.000
110	A	109	TYR	0	0.032	0.014	31.470	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.031	0.005	27.197	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.839	-0.905	24.496	-0.082	-0.082	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.016	0.006	21.025	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.027	-0.001	14.627	0.024	0.024	0.000	0.000	0.000	0.000
115	A	114	THR	0	0.015	0.002	13.630	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.046	-0.016	11.017	0.026	0.026	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.821	-0.885	9.120	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	117	ASN	0	-0.002	0.002	6.851	-0.497	-0.497	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.016	-0.020	7.295	0.407	0.407	0.000	0.000	0.000	0.000
120	A	119	ILE	0	0.017	0.016	8.154	-0.388	-0.388	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.032	-0.018	10.723	0.235	0.235	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.008	0.005	13.411	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	122	ASP	-1	-0.842	-0.935	16.389	-0.319	-0.319	0.000	0.000	0.000	0.000
124	A	123	HIS	0	0.030	-0.020	18.082	0.003	0.003	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.152	-0.081	21.261	0.031	0.031	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.898	-0.945	18.988	-0.245	-0.245	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.001	0.010	19.964	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.944	0.997	14.748	0.372	0.372	0.000	0.000	0.000	0.000
129	A	128	VAL	0	0.015	0.014	12.431	0.050	0.050	0.000	0.000	0.000	0.000
130	A	129	TYR	0	-0.032	-0.035	9.636	-0.088	-0.088	0.000	0.000	0.000	0.000
131	A	130	VAL	0	0.041	-0.002	7.057	0.249	0.249	0.000	0.000	0.000	0.000
132	A	131	ASN	0	0.005	0.006	2.964	-4.252	-3.182	0.186	-0.621	-0.634	-0.006
133	A	132	ALA	0	-0.009	-0.034	4.220	1.166	1.355	-0.001	-0.027	-0.162	0.000
134	A	133	ASP	-1	-0.901	-0.919	4.051	-2.089	-1.789	0.000	-0.071	-0.228	0.000
135	A	134	LEU	0	-0.049	-0.035	5.671	0.778	0.778	0.000	0.000	0.000	0.000
136	A	135	SER	0	-0.024	0.004	8.374	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	136	SER	0	0.001	-0.003	10.830	0.052	0.052	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.025	0.011	12.052	-0.103	-0.103	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.047	-0.010	13.730	0.007	0.007	0.000	0.000	0.000	0.000
140	A	139	GLY	0	-0.052	-0.006	17.184	0.018	0.018	0.000	0.000	0.000	0.000
141	A	140	CYS	0	-0.002	-0.008	19.495	0.019	0.019	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.011	0.021	22.189	0.025	0.025	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.908	-0.965	24.493	-0.243	-0.243	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.056	-0.003	26.002	0.004	0.004	0.000	0.000	0.000	0.000
145	A	144	GLY	0	0.047	0.021	27.745	0.013	0.013	0.000	0.000	0.000	0.000
146	A	145	GLU	-1	-0.914	-0.966	30.214	-0.127	-0.127	0.000	0.000	0.000	0.000
147	A	146	PHE	0	-0.026	-0.005	31.912	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.898	0.953	34.060	0.113	0.113	0.000	0.000	0.000	0.000
149	A	148	VAL	0	0.035	0.021	36.755	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	SER	0	-0.017	-0.016	39.161	0.003	0.003	0.000	0.000	0.000	0.000
151	A	150	PHE	0	-0.031	-0.009	42.353	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.034	0.003	42.386	0.002	0.002	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.768	-0.887	44.123	-0.055	-0.055	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.832	-0.957	44.792	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.074	-0.005	45.312	0.003	0.003	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.021	-0.002	47.036	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	ASN	0	0.022	0.031	49.636	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	157	LYS	1	0.880	0.916	51.902	0.046	0.046	0.000	0.000	0.000	0.000
159	A	158	ASN	0	0.039	0.007	53.774	0.002	0.002	0.000	0.000	0.000	0.000
160	A	159	SER	0	-0.051	-0.013	53.202	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	TYR	0	0.042	-0.009	47.858	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.794	-0.910	52.332	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.952	0.978	55.226	0.034	0.034	0.000	0.000	0.000	0.000
164	A	163	ILE	0	0.032	0.035	50.141	0.001	0.001	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.014	0.020	51.909	0.001	0.001	0.000	0.000	0.000	0.000
166	A	165	SER	0	-0.013	-0.011	54.132	0.001	0.001	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.908	-0.948	55.843	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.084	-0.059	52.719	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	LEU	0	0.015	0.003	54.780	0.001	0.001	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.934	-0.956	57.164	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	170	TYR	0	-0.018	0.011	55.374	0.002	0.002	0.000	0.000	0.000	0.000
172	A	171	ILE	0	-0.033	-0.001	53.246	0.001	0.001	0.000	0.000	0.000	0.000
173	A	172	ARG	1	0.915	0.961	56.683	0.029	0.029	0.000	0.000	0.000	0.000
174	A	173	SER	0	-0.102	-0.073	59.767	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.004	0.019	58.053	0.001	0.001	0.000	0.000	0.000	0.000
176	A	175	TYR	0	-0.080	-0.052	55.160	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	ILE	0	-0.037	-0.044	50.455	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	PHE	0	-0.045	-0.011	50.718	0.001	0.001	0.000	0.000	0.000	0.000
179	A	178	GLN	0	0.077	0.018	45.891	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	VAL	0	-0.033	-0.004	47.602	0.001	0.001	0.000	0.000	0.000	0.000
181	A	180	VAL	0	-0.028	0.009	42.754	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.017	0.028	45.411	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	SER	0	-0.038	-0.051	42.554	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	183	ARG	1	0.788	0.851	44.135	0.062	0.062	0.000	0.000	0.000	0.000
185	A	184	PHE	0	-0.035	-0.019	40.902	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	185	TYR	0	-0.027	-0.030	41.638	0.003	0.003	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.799	0.880	39.629	0.056	0.056	0.000	0.000	0.000	0.000
188	A	187	TYR	0	-0.028	-0.016	38.873	0.004	0.004	0.000	0.000	0.000	0.000
189	A	188	ILE	0	0.080	0.049	38.553	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	189	PHE	0	-0.019	-0.038	31.705	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	190	SER	0	-0.008	0.008	34.607	0.002	0.002	0.000	0.000	0.000	0.000
192	A	191	GLY	0	0.042	0.003	32.579	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	ASP	-1	-0.724	-0.855	26.722	-0.230	-0.230	0.000	0.000	0.000	0.000
194	A	193	PRO	0	0.075	0.028	27.104	0.004	0.004	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.032	0.029	22.583	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.854	0.920	26.607	0.173	0.173	0.000	0.000	0.000	0.000
197	A	196	ILE	0	0.001	0.006	29.945	0.004	0.004	0.000	0.000	0.000	0.000
198	A	197	TYR	0	0.009	-0.009	23.653	0.013	0.013	0.000	0.000	0.000	0.000
199	A	198	TYR	0	-0.009	-0.007	28.197	0.007	0.007	0.000	0.000	0.000	0.000
200	A	199	ASN	0	-0.037	-0.027	28.962	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	LEU	0	0.000	0.009	30.188	0.008	0.008	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.932	0.964	24.594	0.298	0.298	0.000	0.000	0.000	0.000
203	A	202	ARG	1	0.867	0.923	29.552	0.164	0.164	0.000	0.000	0.000	0.000
204	A	203	ILE	0	-0.059	-0.015	32.558	0.007	0.007	0.000	0.000	0.000	0.000
205	A	204	ASN	0	-0.069	-0.031	33.766	0.007	0.007	0.000	0.000	0.000	0.000
206	A	205	PRO	0	0.087	0.059	30.368	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	206	SER	0	-0.014	-0.027	29.536	0.012	0.012	0.000	0.000	0.000	0.000
208	A	207	PRO	0	-0.043	-0.024	27.463	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	208	TYR	0	0.050	0.033	26.143	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	209	MET	0	-0.059	0.013	24.850	0.021	0.021	0.000	0.000	0.000	0.000
211	A	210	PHE	0	0.014	-0.003	23.251	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	211	TYR	0	-0.040	-0.027	21.878	0.027	0.027	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.023	-0.003	20.850	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	213	LYS	1	0.893	0.955	20.939	0.252	0.252	0.000	0.000	0.000	0.000
215	A	214	PHE	0	-0.001	-0.009	20.711	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	215	ASP	-1	-0.894	-0.973	22.620	-0.087	-0.087	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.893	-0.945	24.189	-0.084	-0.084	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.803	0.914	26.714	0.084	0.084	0.000	0.000	0.000	0.000
219	A	218	TYR	0	-0.031	-0.009	24.701	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	219	LEU	0	-0.003	0.004	26.193	0.016	0.016	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.008	0.005	26.093	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	221	GLY	0	0.055	0.010	27.639	0.017	0.017	0.000	0.000	0.000	0.000
223	A	222	SER	0	-0.038	0.006	28.113	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	223	SER	0	0.034	-0.007	29.377	0.013	0.013	0.000	0.000	0.000	0.000
225	A	224	PRO	0	-0.067	-0.036	31.211	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	225	GLU	-1	-0.831	-0.931	33.336	-0.080	-0.080	0.000	0.000	0.000	0.000
227	A	226	LEU	0	0.000	0.013	28.524	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	227	LEU	0	-0.052	-0.015	30.959	0.007	0.007	0.000	0.000	0.000	0.000
229	A	228	PHE	0	-0.016	-0.016	27.784	0.009	0.009	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.907	0.972	25.975	0.118	0.118	0.000	0.000	0.000	0.000
231	A	230	VAL	0	-0.055	-0.030	26.165	0.012	0.012	0.000	0.000	0.000	0.000
232	A	231	GLN	0	0.033	0.000	23.625	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.881	-0.946	23.445	-0.051	-0.051	0.000	0.000	0.000	0.000
234	A	233	ASN	0	-0.089	-0.054	25.771	0.009	0.009	0.000	0.000	0.000	0.000
235	A	234	ILE	0	-0.038	-0.013	28.604	0.006	0.006	0.000	0.000	0.000	0.000
236	A	235	VAL	0	0.001	-0.006	29.490	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.868	-0.928	29.698	-0.089	-0.089	0.000	0.000	0.000	0.000
238	A	237	THR	0	-0.003	-0.029	31.934	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	238	TYR	0	-0.056	-0.067	31.831	0.003	0.003	0.000	0.000	0.000	0.000
240	A	239	PRO	0	0.002	0.021	36.472	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	240	ILE	0	0.022	0.011	36.384	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	241	ALA	0	0.021	0.003	40.686	0.002	0.002	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.054	0.051	44.156	0.000	0.000	0.000	0.000	0.000	0.000
244	A	243	THR	0	-0.021	-0.021	43.287	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	244	ARG	1	0.837	0.925	45.189	0.064	0.064	0.000	0.000	0.000	0.000
246	A	245	PRO	0	0.022	0.002	44.979	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.861	0.914	39.951	0.098	0.098	0.000	0.000	0.000	0.000
248	A	247	GLY	0	0.044	0.029	44.998	0.003	0.003	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.074	-0.015	47.001	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.843	-0.942	48.726	-0.068	-0.068	0.000	0.000	0.000	0.000
251	A	250	GLN	0	-0.075	-0.060	46.453	0.002	0.002	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.886	-0.939	49.259	-0.056	-0.056	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.952	-0.966	51.062	-0.066	-0.066	0.000	0.000	0.000	0.000
254	A	253	ASP	-1	-0.757	-0.906	45.998	-0.080	-0.080	0.000	0.000	0.000	0.000
255	A	254	LEU	0	0.015	0.020	48.990	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	LYS	1	0.936	0.959	50.623	0.054	0.054	0.000	0.000	0.000	0.000
257	A	256	LEU	0	0.019	0.042	48.912	0.002	0.002	0.000	0.000	0.000	0.000
258	A	257	GLU	-1	-0.904	-0.964	47.112	-0.067	-0.067	0.000	0.000	0.000	0.000
259	A	258	LEU	0	0.017	-0.029	48.831	0.002	0.002	0.000	0.000	0.000	0.000
260	A	259	GLU	-1	-0.933	-0.963	51.888	-0.053	-0.053	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.069	-0.019	46.131	0.002	0.002	0.000	0.000	0.000	0.000
262	A	261	MET	0	-0.011	-0.001	49.543	0.002	0.002	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.058	-0.039	51.349	0.004	0.004	0.000	0.000	0.000	0.000
264	A	263	SER	0	-0.006	0.015	51.930	0.003	0.003	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.971	-0.989	53.187	-0.036	-0.036	0.000	0.000	0.000	0.000
266	A	265	LYS	1	1.003	0.991	52.308	0.046	0.046	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.848	-0.941	49.007	-0.056	-0.056	0.000	0.000	0.000	0.000
268	A	267	LYS	1	0.865	0.936	48.893	0.042	0.042	0.000	0.000	0.000	0.000
269	A	268	ALA	0	-0.012	0.012	49.787	0.000	0.000	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.883	-0.948	46.192	-0.054	-0.054	0.000	0.000	0.000	0.000
271	A	270	HIS	0	0.002	0.024	42.253	0.001	0.001	0.000	0.000	0.000	0.000
272	A	271	LEU	0	-0.006	-0.004	45.713	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	MET	0	0.025	0.017	46.856	0.002	0.002	0.000	0.000	0.000	0.000
274	A	273	LEU	0	0.011	0.007	42.292	0.001	0.001	0.000	0.000	0.000	0.000
275	A	274	VAL	0	0.013	0.012	42.579	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	275	ASP	-1	-0.870	-0.928	43.175	-0.032	-0.032	0.000	0.000	0.000	0.000
277	A	276	LEU	0	-0.064	-0.021	41.594	0.002	0.002	0.000	0.000	0.000	0.000
278	A	277	ALA	0	0.028	0.010	39.126	0.001	0.001	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.842	0.896	39.704	0.034	0.034	0.000	0.000	0.000	0.000
280	A	279	ASN	0	-0.058	-0.018	41.773	0.005	0.005	0.000	0.000	0.000	0.000
281	A	280	ASP	-1	-0.831	-0.941	38.172	-0.036	-0.036	0.000	0.000	0.000	0.000
282	A	281	LEU	0	0.007	0.004	35.174	0.003	0.003	0.000	0.000	0.000	0.000
283	A	282	GLY	0	-0.010	-0.004	37.950	0.004	0.004	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.812	0.930	38.731	0.033	0.033	0.000	0.000	0.000	0.000
285	A	284	VAL	0	-0.020	-0.024	34.250	0.005	0.005	0.000	0.000	0.000	0.000
286	A	285	CYS	0	0.020	0.025	35.910	0.002	0.002	0.000	0.000	0.000	0.000
287	A	286	VAL	0	-0.058	-0.028	36.550	0.004	0.004	0.000	0.000	0.000	0.000
288	A	287	PRO	0	0.019	0.028	39.065	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	288	GLY	0	0.031	0.016	42.734	0.002	0.002	0.000	0.000	0.000	0.000
290	A	289	THR	0	-0.048	-0.068	37.904	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	290	VAL	0	-0.009	-0.002	38.966	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	291	LYS	1	0.849	0.931	39.484	0.027	0.027	0.000	0.000	0.000	0.000
293	A	292	VAL	0	0.045	0.016	39.906	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	293	PRO	0	-0.071	-0.024	37.734	0.002	0.002	0.000	0.000	0.000	0.000
295	A	294	GLU	-1	-0.888	-0.935	38.013	-0.069	-0.069	0.000	0.000	0.000	0.000
296	A	295	LEU	0	-0.024	-0.022	41.569	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	296	MET	0	-0.044	-0.028	44.050	0.001	0.001	0.000	0.000	0.000	0.000
298	A	297	TYR	0	0.026	0.016	37.226	0.004	0.004	0.000	0.000	0.000	0.000
299	A	298	VAL	0	0.008	0.000	42.892	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	299	GLU	-1	-0.952	-0.963	36.642	-0.101	-0.101	0.000	0.000	0.000	0.000
301	A	300	LYS	1	0.875	0.933	39.992	0.078	0.078	0.000	0.000	0.000	0.000
302	A	301	TYR	0	-0.029	-0.013	34.892	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	302	SER	0	-0.072	-0.034	34.899	0.006	0.006	0.000	0.000	0.000	0.000
304	A	303	HIS	0	0.004	-0.004	37.956	0.003	0.003	0.000	0.000	0.000	0.000
305	A	304	VAL	0	-0.038	0.002	39.869	0.005	0.005	0.000	0.000	0.000	0.000
306	A	305	GLN	0	0.030	0.012	41.075	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	306	HIS	0	0.072	0.031	39.259	0.006	0.006	0.000	0.000	0.000	0.000
308	A	307	ILE	0	-0.014	0.029	42.924	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	308	VAL	0	-0.044	-0.041	37.909	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	309	SER	0	0.069	0.019	40.186	0.005	0.005	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.912	0.983	32.867	0.076	0.076	0.000	0.000	0.000	0.000
312	A	311	VAL	0	-0.025	-0.021	37.267	0.006	0.006	0.000	0.000	0.000	0.000
313	A	312	ILE	0	0.019	-0.005	34.263	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	313	GLY	0	0.035	0.005	34.857	0.005	0.005	0.000	0.000	0.000	0.000
315	A	314	THR	0	-0.019	0.001	33.346	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	315	LEU	0	0.048	0.043	29.769	0.003	0.003	0.000	0.000	0.000	0.000
317	A	316	LYS	1	0.869	0.939	33.295	0.010	0.010	0.000	0.000	0.000	0.000
318	A	317	LYS	1	1.023	0.991	31.847	-0.020	-0.020	0.000	0.000	0.000	0.000
319	A	318	LYS	1	0.891	0.960	31.474	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	319	TYR	0	-0.101	-0.040	31.959	0.002	0.002	0.000	0.000	0.000	0.000
321	A	320	ASN	0	0.093	0.058	26.650	0.001	0.001	0.000	0.000	0.000	0.000
322	A	321	ALA	0	0.072	0.036	25.570	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	322	LEU	0	0.018	0.010	25.962	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	323	ASN	0	0.014	0.004	28.909	0.003	0.003	0.000	0.000	0.000	0.000
325	A	324	VAL	0	0.049	0.036	30.039	0.000	0.000	0.000	0.000	0.000	0.000
326	A	325	LEU	0	0.010	0.019	28.624	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	326	SER	0	-0.020	-0.005	31.521	0.000	0.000	0.000	0.000	0.000	0.000
328	A	327	ALA	0	-0.052	-0.013	34.472	0.001	0.001	0.000	0.000	0.000	0.000
329	A	328	THR	0	-0.019	-0.029	33.464	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	329	PHE	0	-0.074	0.026	32.274	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	330	PRO	0	0.021	0.004	35.764	0.005	0.005	0.000	0.000	0.000	0.000
332	A	331	ALA	0	0.118	0.032	35.997	0.004	0.004	0.000	0.000	0.000	0.000
333	A	332	GLY	0	0.034	0.018	37.732	0.002	0.002	0.000	0.000	0.000	0.000
334	A	333	THR	0	0.035	0.014	38.909	0.003	0.003	0.000	0.000	0.000	0.000
335	A	334	VAL	0	-0.058	-0.011	37.373	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	335	SER	0	-0.017	-0.010	40.541	0.003	0.003	0.000	0.000	0.000	0.000
337	A	336	GLY	0	0.060	0.016	42.886	0.001	0.001	0.000	0.000	0.000	0.000
338	A	337	ALA	0	-0.054	-0.020	45.304	0.001	0.001	0.000	0.000	0.000	0.000
339	A	338	PRO	0	0.097	0.037	47.923	0.000	0.000	0.000	0.000	0.000	0.000
340	A	339	LYS	1	0.908	0.956	39.423	0.045	0.045	0.000	0.000	0.000	0.000
341	A	340	PRO	0	0.043	0.030	45.578	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	341	MET	0	-0.016	0.012	46.623	0.001	0.001	0.000	0.000	0.000	0.000
343	A	342	ALA	0	0.059	0.028	46.507	0.000	0.000	0.000	0.000	0.000	0.000
344	A	343	MET	0	-0.004	0.007	41.993	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	344	ASN	0	-0.034	-0.018	45.485	0.001	0.001	0.000	0.000	0.000	0.000
346	A	345	ILE	0	0.001	0.001	48.297	0.001	0.001	0.000	0.000	0.000	0.000
347	A	346	ILE	0	0.002	0.009	43.980	0.000	0.000	0.000	0.000	0.000	0.000
348	A	347	GLU	-1	-0.775	-0.854	44.848	-0.034	-0.034	0.000	0.000	0.000	0.000
349	A	348	THR	0	-0.096	-0.051	47.177	0.002	0.002	0.000	0.000	0.000	0.000
350	A	349	LEU	0	-0.036	-0.026	50.233	0.000	0.000	0.000	0.000	0.000	0.000
351	A	350	GLU	-1	-0.775	-0.850	44.010	-0.053	-0.053	0.000	0.000	0.000	0.000
352	A	351	GLU	-1	-0.883	-0.955	47.397	-0.040	-0.040	0.000	0.000	0.000	0.000
353	A	352	TYR	0	-0.036	-0.030	42.751	0.001	0.001	0.000	0.000	0.000	0.000
354	A	353	LYS	1	0.746	0.875	40.423	0.031	0.031	0.000	0.000	0.000	0.000
355	A	354	ARG	1	0.791	0.862	38.472	0.053	0.053	0.000	0.000	0.000	0.000
356	A	355	GLY	0	0.025	0.032	35.937	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	356	PRO	0	0.011	-0.006	31.161	0.001	0.001	0.000	0.000	0.000	0.000
358	A	357	TYR	0	0.028	0.021	33.045	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	358	ALA	0	-0.029	-0.023	35.354	0.006	0.006	0.000	0.000	0.000	0.000
360	A	359	GLY	0	0.029	0.019	32.997	0.006	0.006	0.000	0.000	0.000	0.000
361	A	360	ALA	0	-0.050	-0.036	29.844	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	361	VAL	0	0.001	0.003	24.725	0.004	0.004	0.000	0.000	0.000	0.000
363	A	362	GLY	0	0.003	-0.001	23.626	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	363	PHE	0	-0.004	-0.003	19.221	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	364	ILE	0	-0.004	-0.004	20.300	0.014	0.014	0.000	0.000	0.000	0.000
366	A	365	SER	0	0.016	0.004	17.331	-0.021	-0.021	0.000	0.000	0.000	0.000
367	A	366	ALA	0	-0.018	-0.010	14.748	0.027	0.027	0.000	0.000	0.000	0.000
368	A	367	ASP	-1	-0.851	-0.932	16.718	-0.055	-0.055	0.000	0.000	0.000	0.000
369	A	368	GLY	0	-0.042	-0.015	18.623	0.006	0.006	0.000	0.000	0.000	0.000
370	A	369	ASN	0	0.007	0.034	20.695	0.009	0.009	0.000	0.000	0.000	0.000
371	A	370	ALA	0	-0.029	-0.030	21.579	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	371	GLU	-1	-0.865	-0.936	23.583	-0.172	-0.172	0.000	0.000	0.000	0.000
373	A	372	PHE	0	-0.011	0.017	24.482	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	373	ALA	0	0.031	0.038	27.295	0.009	0.009	0.000	0.000	0.000	0.000
375	A	374	ILE	0	0.037	0.006	29.280	0.004	0.004	0.000	0.000	0.000	0.000
376	A	375	ALA	0	0.003	0.028	30.450	-0.010	-0.010	0.000	0.000	0.000	0.000
377	A	376	ILE	0	0.031	0.013	31.915	0.008	0.008	0.000	0.000	0.000	0.000
378	A	377	ARG	1	0.832	0.908	32.921	0.124	0.124	0.000	0.000	0.000	0.000
379	A	378	THR	0	-0.020	-0.046	30.055	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	379	ALA	0	-0.029	0.001	31.653	0.010	0.010	0.000	0.000	0.000	0.000
381	A	380	PHE	0	-0.005	-0.009	30.996	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	381	LEU	0	-0.003	0.001	29.855	0.008	0.008	0.000	0.000	0.000	0.000
383	A	382	ASN	0	0.006	-0.010	30.539	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	383	LYS	1	0.952	0.969	31.489	0.073	0.073	0.000	0.000	0.000	0.000
385	A	384	GLU	-1	-0.917	-0.955	33.076	-0.072	-0.072	0.000	0.000	0.000	0.000
386	A	385	LEU	0	-0.027	-0.001	35.859	0.000	0.000	0.000	0.000	0.000	0.000
387	A	386	LEU	0	-0.042	0.005	33.768	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	387	ARG	1	0.789	0.861	35.400	0.079	0.079	0.000	0.000	0.000	0.000
389	A	388	ILE	0	-0.063	-0.013	35.941	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	389	HIS	0	0.054	0.007	37.652	0.003	0.003	0.000	0.000	0.000	0.000
391	A	390	ALA	0	-0.045	-0.020	38.690	-0.005	-0.005	0.000	0.000	0.000	0.000
392	A	391	GLY	0	0.068	0.029	41.194	0.004	0.004	0.000	0.000	0.000	0.000
393	A	392	ALA	0	-0.050	-0.011	43.740	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	393	GLY	0	0.013	0.005	46.227	0.002	0.002	0.000	0.000	0.000	0.000
395	A	394	ILE	0	-0.032	-0.006	47.321	0.001	0.001	0.000	0.000	0.000	0.000
396	A	395	VAL	0	0.071	0.016	50.965	0.001	0.001	0.000	0.000	0.000	0.000
397	A	396	TYR	0	0.017	-0.017	53.321	0.001	0.001	0.000	0.000	0.000	0.000
398	A	397	ASP	-1	-0.934	-0.958	56.575	-0.037	-0.037	0.000	0.000	0.000	0.000
399	A	398	SER	0	-0.011	0.002	52.884	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	399	ASN	0	0.005	0.002	55.442	0.001	0.001	0.000	0.000	0.000	0.000
401	A	400	PRO	0	0.037	-0.002	55.038	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	401	GLU	-1	-0.909	-0.940	54.376	-0.045	-0.045	0.000	0.000	0.000	0.000
403	A	402	SER	0	-0.025	-0.022	53.909	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	403	GLU	-1	-0.785	-0.904	50.277	-0.053	-0.053	0.000	0.000	0.000	0.000
405	A	404	TYR	0	-0.006	0.013	49.577	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	405	PHE	0	0.013	0.003	49.373	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	406	GLU	-1	-0.872	-0.911	45.853	-0.067	-0.067	0.000	0.000	0.000	0.000
408	A	407	THR	0	-0.050	-0.045	44.903	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	408	GLU	-1	-0.757	-0.822	44.604	-0.070	-0.070	0.000	0.000	0.000	0.000
410	A	409	HIS	0	-0.058	-0.036	44.195	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	410	LYS	1	0.908	0.950	40.911	0.068	0.068	0.000	0.000	0.000	0.000
412	A	411	LEU	0	0.001	-0.002	40.629	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	412	LYS	1	0.872	0.949	41.264	0.069	0.069	0.000	0.000	0.000	0.000
414	A	413	ALA	0	0.011	0.015	38.477	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	414	LEU	0	0.042	0.019	34.978	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	415	LYS	1	0.940	0.970	37.473	0.072	0.072	0.000	0.000	0.000	0.000
417	A	416	THR	0	-0.062	-0.031	38.080	0.000	0.000	0.000	0.000	0.000	0.000
418	A	417	ALA	0	-0.005	0.009	33.800	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	418	ILE	0	-0.026	-0.001	34.356	-0.009	-0.009	0.000	0.000	0.000	0.000
420	A	419	GLY	0	0.003	0.003	35.950	0.000	0.000	0.000	0.000	0.000	0.000
421	A	420	VAL	0	-0.035	-0.004	38.283	0.004	0.004	0.000	0.000	0.000	0.000
422	A	421	ARG	1	0.911	0.959	40.742	0.091	0.091	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ALA)