FMO DATABASE

FMODB ID: 4LJ9N

Calculation Name: 1Q5N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q5N

Chain ID: A

ChEMBL ID:

UniProt ID: Q59092

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	431
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6781108.545413
FMO2-HF: Nuclear repulsion	6613346.221331
FMO2-HF: Total energy	-167762.324082
FMO2-MP2: Total energy	-168245.654611

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-2.263	0.122	0.025	-0.913	-1.497	0.002

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.016

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	TYR	0	0.025	0.000	3.549	-2.622	-0.935	-0.003	-0.716	-0.968	0.002
4	A	6	ALA	0	0.022	0.027	3.481	-0.211	0.394	0.029	-0.189	-0.445	0.000
5	A	7	SER	0	0.034	0.012	5.018	0.588	0.681	-0.001	-0.008	-0.084	0.000
6	A	8	LEU	0	-0.038	0.005	7.302	0.504	0.504	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.012	-0.010	7.716	0.297	0.297	0.000	0.000	0.000	0.000
8	A	10	TYR	0	-0.057	-0.045	5.492	0.113	0.113	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.003	-0.013	9.586	-0.102	-0.102	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.882	0.935	8.400	1.969	1.969	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.768	-0.865	9.907	-1.571	-1.571	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.006	-0.004	12.677	0.122	0.122	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.022	-0.047	5.934	0.034	0.034	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.996	-0.988	9.388	-1.615	-1.615	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.012	0.008	10.663	0.192	0.192	0.000	0.000	0.000	0.000
16	A	18	PHE	0	-0.001	-0.021	11.594	0.161	0.161	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.025	-0.003	9.528	0.120	0.120	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.869	-0.939	10.266	-0.101	-0.101	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.871	0.906	12.313	0.526	0.526	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.035	0.042	13.411	0.051	0.051	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.023	0.012	14.804	0.073	0.073	0.000	0.000	0.000	0.000
22	A	24	VAL	0	0.007	-0.012	16.705	0.049	0.049	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.036	-0.030	17.507	0.033	0.033	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.033	-0.040	17.157	0.011	0.011	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.055	-0.021	20.723	0.037	0.037	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.032	-0.015	22.528	0.031	0.031	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.855	-0.929	23.487	-0.315	-0.315	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.031	0.015	25.348	0.016	0.016	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.777	-0.897	27.022	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.042	-0.023	28.150	0.013	0.013	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.012	0.015	29.735	0.010	0.010	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.000	0.005	31.337	0.008	0.008	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.028	0.012	33.044	0.009	0.009	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.048	-0.041	33.073	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.005	0.009	35.557	0.006	0.006	0.000	0.000	0.000	0.000
36	A	38	GLN	0	0.019	-0.019	37.114	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.015	-0.002	38.853	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.142	-0.072	38.568	0.005	0.005	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.018	-0.010	41.666	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.023	-0.002	43.845	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.014	0.001	40.971	0.005	0.005	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.022	0.001	37.554	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.007	0.016	41.870	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	46	GLN	0	0.067	0.010	39.702	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.003	0.006	40.123	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.068	0.038	38.334	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.058	0.036	35.880	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.059	-0.039	35.141	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.026	-0.014	34.775	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.044	0.027	31.081	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	53	GLN	0	0.013	0.022	30.767	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.853	0.924	30.792	0.095	0.095	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.031	0.011	29.644	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.053	0.015	26.727	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.877	0.938	25.082	0.185	0.185	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.002	0.000	23.542	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.009	0.014	23.287	0.012	0.012	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.006	-0.008	17.375	0.032	0.032	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.848	-0.899	17.615	-0.324	-0.324	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.871	0.943	19.808	0.098	0.098	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.047	-0.012	19.020	0.031	0.031	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.825	-0.891	19.133	0.256	0.256	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.052	-0.003	14.633	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.871	-0.915	14.584	0.686	0.686	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.020	-0.007	16.749	0.011	0.011	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.046	-0.015	17.359	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.022	0.029	15.015	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.028	-0.032	16.904	0.012	0.012	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.024	-0.018	19.453	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.032	-0.041	17.893	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.024	-0.008	19.513	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.057	-0.023	20.218	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.020	-0.007	23.482	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.008	0.017	22.192	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	77	ASN	0	0.011	-0.019	21.314	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.107	0.050	16.382	0.013	0.013	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.011	0.008	20.673	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	ILE	0	0.005	0.014	24.014	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.018	-0.016	22.065	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	82	PHE	0	0.065	0.030	22.020	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.033	0.021	23.728	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.901	0.965	27.157	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	85	GLN	0	0.017	0.005	21.159	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.011	0.006	25.999	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.026	-0.033	27.451	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.016	-0.007	29.006	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	ILE	0	0.003	0.007	24.527	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.027	-0.013	29.011	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.901	0.944	32.145	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.987	-0.981	30.677	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.102	-0.057	33.068	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.836	-0.926	34.918	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.855	-0.921	37.260	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.869	-0.930	39.139	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.007	-0.018	36.646	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.003	-0.001	34.728	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.774	0.881	35.266	0.022	0.022	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.030	-0.018	37.221	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.001	0.003	30.586	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	102	HIS	1	0.782	0.888	29.645	0.066	0.066	0.000	0.000	0.000	0.000
101	A	103	TRP	0	-0.004	0.002	32.493	0.010	0.010	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.006	0.005	36.214	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.053	0.040	31.994	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.078	-0.039	30.456	0.014	0.014	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.019	-0.035	25.929	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	108	GLN	0	0.003	-0.002	26.219	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.699	-0.828	27.041	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.014	0.016	24.340	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.004	-0.002	20.791	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.696	-0.814	22.470	-0.138	-0.138	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.001	-0.009	24.355	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.006	-0.003	20.792	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	115	CYS	0	0.027	0.019	19.713	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.001	0.009	20.785	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.057	-0.020	22.299	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	118	GLN	0	0.020	0.007	15.346	0.022	0.022	0.000	0.000	0.000	0.000
117	A	119	CYS	0	-0.073	-0.039	19.077	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.748	0.848	20.833	0.351	0.351	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.773	-0.836	19.738	-0.456	-0.456	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.014	0.006	17.056	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.006	-0.020	18.569	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.017	0.009	21.757	0.016	0.016	0.000	0.000	0.000	0.000
123	A	125	ILE	0	-0.021	-0.002	16.471	0.013	0.013	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.033	0.015	18.357	0.013	0.013	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.024	0.010	20.462	0.023	0.023	0.000	0.000	0.000	0.000
126	A	128	ASN	0	0.018	0.021	22.367	0.050	0.050	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.010	-0.016	16.493	0.038	0.038	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.026	0.012	21.986	0.026	0.026	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.045	-0.031	24.619	0.034	0.034	0.000	0.000	0.000	0.000
130	A	132	GLN	0	0.057	0.021	23.159	0.011	0.011	0.000	0.000	0.000	0.000
131	A	133	CYS	0	-0.059	-0.012	23.246	0.008	0.008	0.000	0.000	0.000	0.000
132	A	134	TYR	0	0.013	0.005	26.102	0.027	0.027	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.844	-0.913	29.518	-0.322	-0.322	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.050	-0.038	27.531	0.013	0.013	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.009	-0.001	29.372	0.018	0.018	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.023	0.010	30.982	0.020	0.020	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.007	0.008	33.098	0.016	0.016	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.024	-0.009	29.815	0.030	0.030	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.018	-0.019	34.014	0.015	0.015	0.000	0.000	0.000	0.000
140	A	142	GLN	0	-0.038	-0.026	36.296	0.019	0.019	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.054	-0.029	36.460	0.010	0.010	0.000	0.000	0.000	0.000
142	A	144	TYR	0	0.029	0.003	33.707	0.016	0.016	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.780	0.879	38.649	0.150	0.150	0.000	0.000	0.000	0.000
144	A	146	HIS	0	0.026	0.015	41.227	0.006	0.006	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.018	0.003	38.592	0.004	0.004	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.027	0.008	40.547	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	149	MET	0	-0.004	-0.005	35.394	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	150	MET	0	0.036	0.042	40.319	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.012	0.001	38.889	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.787	0.853	36.181	0.102	0.102	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.029	-0.019	37.785	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	154	TRP	0	-0.005	-0.015	37.080	0.005	0.005	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.017	-0.007	32.254	0.005	0.005	0.000	0.000	0.000	0.000
154	A	156	GLN	0	0.033	0.032	36.330	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.025	-0.031	40.030	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.047	-0.012	41.735	0.005	0.005	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.050	0.024	43.606	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.042	0.020	43.390	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.028	-0.010	37.850	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	162	THR	0	0.002	-0.010	40.749	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.021	0.007	33.250	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.033	0.013	35.860	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	165	HIS	0	0.049	0.017	37.233	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.807	0.894	32.565	0.145	0.145	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.017	0.018	31.099	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.065	0.033	33.090	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.854	0.922	34.531	0.130	0.130	0.000	0.000	0.000	0.000
168	A	170	TRP	0	-0.019	-0.020	29.252	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.033	0.019	30.341	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	172	SER	0	-0.026	-0.037	32.013	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.082	-0.036	29.689	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.061	0.016	24.333	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.854	0.935	29.041	0.181	0.181	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.905	0.937	32.218	0.172	0.172	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.781	-0.874	26.526	-0.258	-0.258	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.024	-0.004	27.759	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.850	-0.912	29.759	-0.192	-0.192	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.861	0.911	28.638	0.209	0.209	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.029	0.010	24.576	0.004	0.004	0.000	0.000	0.000	0.000
180	A	182	ASN	0	0.008	0.008	27.994	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.013	0.000	31.197	0.007	0.007	0.000	0.000	0.000	0.000
182	A	184	ILE	0	0.020	0.011	26.254	0.015	0.015	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.849	0.921	27.759	0.299	0.299	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.005	-0.008	30.269	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.769	0.878	32.437	0.167	0.167	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.024	0.004	26.251	0.009	0.009	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.011	0.006	24.990	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.028	-0.008	28.473	0.005	0.005	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.044	0.018	28.949	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	192	GLN	0	-0.048	-0.017	28.672	0.015	0.015	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.001	-0.024	30.493	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.068	0.031	33.206	0.002	0.002	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.005	-0.002	34.152	0.008	0.008	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.045	-0.037	34.310	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.001	-0.002	34.659	0.004	0.004	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.045	0.035	35.864	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	SER	0	0.000	0.015	36.692	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.001	0.004	36.349	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.043	0.027	39.785	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.036	-0.020	39.043	0.002	0.002	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.047	-0.025	38.027	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.053	-0.039	42.440	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.882	-0.930	45.512	-0.044	-0.044	0.000	0.000	0.000	0.000
204	A	206	GLN	0	0.025	0.008	44.076	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.005	0.014	41.162	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.030	-0.008	40.495	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.014	0.019	41.335	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.007	0.000	37.265	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.006	0.001	36.031	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.883	-0.910	36.633	-0.112	-0.112	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.001	-0.005	37.905	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	214	TYR	0	-0.030	-0.026	29.192	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.001	0.000	32.795	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.859	0.921	33.161	0.105	0.105	0.000	0.000	0.000	0.000
215	A	217	GLN	0	-0.064	-0.041	33.141	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.012	-0.006	27.621	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.861	0.938	29.442	0.214	0.214	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.012	0.018	26.993	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.024	0.001	31.153	0.013	0.013	0.000	0.000	0.000	0.000
220	A	222	GLN	0	0.023	-0.006	33.222	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.038	-0.026	33.847	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.026	-0.022	36.598	0.003	0.003	0.000	0.000	0.000	0.000
223	A	225	CYS	0	-0.043	-0.021	37.164	0.006	0.006	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.005	-0.007	33.725	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	227	TRP	0	-0.019	-0.012	26.829	0.003	0.003	0.000	0.000	0.000	0.000
226	A	228	HIS	0	-0.017	-0.006	30.201	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.085	0.056	29.550	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.911	-0.955	31.000	-0.056	-0.056	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.751	0.822	24.465	0.086	0.086	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.854	-0.929	27.424	-0.123	-0.123	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.877	0.938	28.025	0.119	0.119	0.000	0.000	0.000	0.000
232	A	234	ILE	0	0.005	0.008	22.299	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.029	0.007	23.477	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.824	-0.879	25.376	-0.173	-0.173	0.000	0.000	0.000	0.000
235	A	237	ILE	0	0.001	0.003	21.440	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.029	0.015	21.136	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	239	SER	0	-0.029	-0.026	22.084	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.009	-0.005	24.919	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.026	0.018	18.486	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.041	0.025	20.925	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.058	-0.024	22.004	0.006	0.006	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.005	0.014	21.585	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	THR	0	-0.006	-0.024	17.943	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.005	0.012	20.782	0.011	0.011	0.000	0.000	0.000	0.000
245	A	247	ASN	0	-0.091	-0.052	23.779	0.032	0.032	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.035	0.005	20.043	0.013	0.013	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.027	0.015	21.678	0.002	0.002	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.821	0.897	22.475	0.170	0.170	0.000	0.000	0.000	0.000
249	A	251	MET	0	-0.031	-0.009	24.875	0.011	0.011	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.078	0.047	21.621	0.010	0.010	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.896	0.979	23.500	0.125	0.125	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.799	-0.879	25.843	-0.135	-0.135	0.000	0.000	0.000	0.000
253	A	255	TRP	0	0.004	-0.024	21.242	0.015	0.015	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.043	-0.053	23.902	0.014	0.014	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.037	-0.015	26.021	0.017	0.017	0.000	0.000	0.000	0.000
256	A	258	MET	0	-0.019	-0.007	29.458	0.005	0.005	0.000	0.000	0.000	0.000
257	A	259	MET	0	-0.007	0.037	24.353	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	260	GLN	0	-0.063	-0.025	29.228	0.003	0.003	0.000	0.000	0.000	0.000
259	A	261	THR	0	-0.005	-0.032	30.814	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.894	-0.920	33.086	-0.052	-0.052	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.073	-0.018	33.340	0.001	0.001	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.044	0.018	32.759	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.735	-0.824	33.765	-0.115	-0.115	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.017	-0.027	29.279	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	267	PHE	0	-0.020	-0.019	27.451	0.009	0.009	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.685	-0.832	21.282	-0.353	-0.353	0.000	0.000	0.000	0.000
267	A	269	PRO	0	0.016	0.024	22.092	0.025	0.025	0.000	0.000	0.000	0.000
268	A	270	THR	0	-0.024	-0.008	20.008	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	284	ARG	1	0.742	0.822	24.441	0.236	0.236	0.000	0.000	0.000	0.000
270	A	285	ASN	0	0.019	0.003	20.863	0.017	0.017	0.000	0.000	0.000	0.000
271	A	286	PRO	0	0.043	0.017	22.191	-0.032	-0.032	0.000	0.000	0.000	0.000
272	A	287	VAL	0	-0.002	0.006	16.244	0.014	0.014	0.000	0.000	0.000	0.000
273	A	288	ALA	0	0.008	0.002	16.962	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	289	ALA	0	0.005	-0.016	17.787	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	290	ALA	0	-0.016	0.001	16.562	0.023	0.023	0.000	0.000	0.000	0.000
276	A	291	SER	0	-0.018	-0.031	12.565	0.080	0.080	0.000	0.000	0.000	0.000
277	A	292	VAL	0	-0.013	0.008	14.672	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	293	LEU	0	-0.032	-0.022	17.435	0.035	0.035	0.000	0.000	0.000	0.000
279	A	294	ALA	0	-0.013	0.005	13.614	0.040	0.040	0.000	0.000	0.000	0.000
280	A	295	ALA	0	0.010	0.006	14.374	0.032	0.032	0.000	0.000	0.000	0.000
281	A	296	ALA	0	-0.002	-0.009	15.382	0.030	0.030	0.000	0.000	0.000	0.000
282	A	297	ASN	0	-0.077	-0.027	17.325	0.043	0.043	0.000	0.000	0.000	0.000
283	A	298	ARG	1	0.870	0.909	9.907	0.190	0.190	0.000	0.000	0.000	0.000
284	A	299	VAL	0	0.030	0.015	15.790	0.019	0.019	0.000	0.000	0.000	0.000
285	A	300	PRO	0	0.008	-0.007	17.493	0.018	0.018	0.000	0.000	0.000	0.000
286	A	301	ALA	0	-0.013	-0.001	17.599	0.018	0.018	0.000	0.000	0.000	0.000
287	A	302	LEU	0	-0.022	-0.008	13.627	0.025	0.025	0.000	0.000	0.000	0.000
288	A	303	MET	0	0.005	0.008	18.085	0.011	0.011	0.000	0.000	0.000	0.000
289	A	304	SER	0	-0.005	0.004	21.632	0.011	0.011	0.000	0.000	0.000	0.000
290	A	305	SER	0	0.007	0.011	19.342	0.021	0.021	0.000	0.000	0.000	0.000
291	A	306	ILE	0	-0.009	-0.005	20.061	0.004	0.004	0.000	0.000	0.000	0.000
292	A	307	TYR	0	0.016	-0.005	22.173	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	308	GLN	0	-0.062	-0.034	24.050	0.019	0.019	0.000	0.000	0.000	0.000
294	A	309	SER	0	-0.021	-0.018	22.699	0.008	0.008	0.000	0.000	0.000	0.000
295	A	310	MET	0	-0.044	-0.013	25.071	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	311	VAL	0	-0.061	-0.017	28.514	0.001	0.001	0.000	0.000	0.000	0.000
297	A	312	GLN	0	0.013	0.000	26.091	0.014	0.014	0.000	0.000	0.000	0.000
298	A	313	GLU	-1	-0.854	-0.933	30.325	0.028	0.028	0.000	0.000	0.000	0.000
299	A	314	HIS	0	-0.019	-0.013	33.196	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	315	GLU	-1	-0.904	-0.953	34.138	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	316	ARG	1	0.757	0.852	28.475	0.014	0.014	0.000	0.000	0.000	0.000
302	A	317	SER	0	-0.009	0.013	27.231	0.012	0.012	0.000	0.000	0.000	0.000
303	A	318	LEU	0	-0.077	-0.038	27.932	0.004	0.004	0.000	0.000	0.000	0.000
304	A	319	GLY	0	0.029	0.005	24.011	0.016	0.016	0.000	0.000	0.000	0.000
305	A	320	ALA	0	0.005	0.015	23.045	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	321	TRP	0	0.013	0.003	23.291	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	322	HIS	0	0.006	0.000	20.436	-0.025	-0.025	0.000	0.000	0.000	0.000
308	A	323	ALA	0	0.006	0.010	18.742	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	324	GLU	-1	-0.741	-0.844	18.267	-0.129	-0.129	0.000	0.000	0.000	0.000
310	A	325	TRP	0	-0.033	-0.024	17.001	-0.034	-0.034	0.000	0.000	0.000	0.000
311	A	326	LEU	0	-0.011	0.003	13.122	-0.046	-0.046	0.000	0.000	0.000	0.000
312	A	327	SER	0	-0.048	-0.033	13.438	-0.043	-0.043	0.000	0.000	0.000	0.000
313	A	328	LEU	0	0.034	0.012	15.511	-0.053	-0.053	0.000	0.000	0.000	0.000
314	A	329	PRO	0	0.058	0.023	12.539	-0.057	-0.057	0.000	0.000	0.000	0.000
315	A	330	GLU	-1	-0.774	-0.821	9.405	-0.701	-0.701	0.000	0.000	0.000	0.000
316	A	331	ILE	0	-0.015	-0.016	12.099	-0.059	-0.059	0.000	0.000	0.000	0.000
317	A	332	PHE	0	0.048	0.011	15.008	-0.031	-0.031	0.000	0.000	0.000	0.000
318	A	333	GLN	0	0.008	0.019	8.381	-0.346	-0.346	0.000	0.000	0.000	0.000
319	A	334	LEU	0	0.009	0.002	10.678	-0.064	-0.064	0.000	0.000	0.000	0.000
320	A	335	THR	0	-0.015	-0.011	12.974	0.010	0.010	0.000	0.000	0.000	0.000
321	A	336	ALA	0	0.048	0.026	14.107	0.017	0.017	0.000	0.000	0.000	0.000
322	A	337	GLY	0	0.022	0.022	12.582	-0.035	-0.035	0.000	0.000	0.000	0.000
323	A	338	ALA	0	-0.006	-0.007	13.481	0.031	0.031	0.000	0.000	0.000	0.000
324	A	339	LEU	0	-0.008	0.001	16.526	0.051	0.051	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-0.845	-0.909	12.946	-1.367	-1.367	0.000	0.000	0.000	0.000
326	A	341	ARG	1	0.797	0.871	10.487	1.405	1.405	0.000	0.000	0.000	0.000
327	A	342	THR	0	0.005	-0.021	17.404	0.082	0.082	0.000	0.000	0.000	0.000
328	A	343	LEU	0	-0.032	-0.019	20.430	0.049	0.049	0.000	0.000	0.000	0.000
329	A	344	ASP	-1	-0.903	-0.945	18.221	-0.699	-0.699	0.000	0.000	0.000	0.000
330	A	345	VAL	0	-0.048	-0.026	21.271	0.045	0.045	0.000	0.000	0.000	0.000
331	A	346	LEU	0	-0.030	-0.016	23.702	0.040	0.040	0.000	0.000	0.000	0.000
332	A	347	LYS	1	0.891	0.941	23.178	0.548	0.548	0.000	0.000	0.000	0.000
333	A	348	GLY	0	-0.021	-0.002	25.403	0.017	0.017	0.000	0.000	0.000	0.000
334	A	349	MET	0	-0.048	-0.009	26.410	0.019	0.019	0.000	0.000	0.000	0.000
335	A	350	GLU	-1	-0.814	-0.859	28.467	-0.209	-0.209	0.000	0.000	0.000	0.000
336	A	351	VAL	0	0.005	-0.019	30.473	0.006	0.006	0.000	0.000	0.000	0.000
337	A	352	ASN	0	0.005	0.012	33.886	0.007	0.007	0.000	0.000	0.000	0.000
338	A	353	ALA	0	0.068	0.018	36.553	0.007	0.007	0.000	0.000	0.000	0.000
339	A	354	GLU	-1	-0.911	-0.949	40.002	-0.098	-0.098	0.000	0.000	0.000	0.000
340	A	355	ASN	0	-0.044	-0.026	36.070	0.013	0.013	0.000	0.000	0.000	0.000
341	A	356	MET	0	-0.068	-0.022	35.793	0.005	0.005	0.000	0.000	0.000	0.000
342	A	357	HIS	0	0.005	0.008	40.183	0.002	0.002	0.000	0.000	0.000	0.000
343	A	358	GLN	0	-0.019	-0.023	42.100	0.011	0.011	0.000	0.000	0.000	0.000
344	A	359	ASN	0	-0.053	-0.051	37.754	0.011	0.011	0.000	0.000	0.000	0.000
345	A	360	ILE	0	-0.025	-0.018	42.007	0.004	0.004	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.839	-0.910	44.689	-0.056	-0.056	0.000	0.000	0.000	0.000
347	A	362	CYS	0	-0.051	-0.009	43.661	0.006	0.006	0.000	0.000	0.000	0.000
348	A	363	THR	0	-0.047	-0.015	45.588	0.005	0.005	0.000	0.000	0.000	0.000
349	A	364	HIS	0	0.028	0.010	48.109	0.002	0.002	0.000	0.000	0.000	0.000
350	A	365	GLY	0	0.077	0.037	50.440	0.002	0.002	0.000	0.000	0.000	0.000
351	A	366	LEU	0	0.006	-0.008	50.585	0.000	0.000	0.000	0.000	0.000	0.000
352	A	367	ILE	0	-0.016	-0.011	46.090	0.001	0.001	0.000	0.000	0.000	0.000
353	A	368	MET	0	-0.023	0.008	49.405	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	369	ALA	0	0.018	0.005	52.269	0.001	0.001	0.000	0.000	0.000	0.000
355	A	370	GLU	-1	-0.865	-0.916	50.666	-0.056	-0.056	0.000	0.000	0.000	0.000
356	A	371	ALA	0	0.054	0.034	53.015	0.000	0.000	0.000	0.000	0.000	0.000
357	A	372	VAL	0	0.028	0.013	54.960	0.001	0.001	0.000	0.000	0.000	0.000
358	A	373	MET	0	-0.043	-0.016	57.383	0.002	0.002	0.000	0.000	0.000	0.000
359	A	374	MET	0	-0.046	-0.038	55.063	0.002	0.002	0.000	0.000	0.000	0.000
360	A	375	ALA	0	0.017	0.016	58.898	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	LEU	0	0.016	-0.004	60.796	0.001	0.001	0.000	0.000	0.000	0.000
362	A	377	ALA	0	-0.047	-0.021	61.951	0.002	0.002	0.000	0.000	0.000	0.000
363	A	378	PRO	0	-0.054	-0.031	62.863	0.002	0.002	0.000	0.000	0.000	0.000
364	A	379	HIS	0	0.011	0.024	65.885	0.002	0.002	0.000	0.000	0.000	0.000
365	A	380	MET	0	-0.026	0.013	66.562	0.002	0.002	0.000	0.000	0.000	0.000
366	A	381	GLY	0	0.040	0.031	67.005	0.002	0.002	0.000	0.000	0.000	0.000
367	A	382	ARG	1	0.952	0.955	59.290	0.043	0.043	0.000	0.000	0.000	0.000
368	A	383	LEU	0	-0.014	-0.009	62.978	0.000	0.000	0.000	0.000	0.000	0.000
369	A	384	ASN	0	-0.005	0.004	64.870	0.000	0.000	0.000	0.000	0.000	0.000
370	A	385	ALA	0	0.078	0.033	62.750	0.000	0.000	0.000	0.000	0.000	0.000
371	A	386	HIS	0	-0.012	-0.005	58.449	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	387	HIS	0	-0.086	-0.048	61.195	0.001	0.001	0.000	0.000	0.000	0.000
373	A	388	VAL	0	0.062	0.031	63.627	0.001	0.001	0.000	0.000	0.000	0.000
374	A	389	VAL	0	0.017	0.008	57.647	0.000	0.000	0.000	0.000	0.000	0.000
375	A	390	GLU	-1	-0.827	-0.881	58.865	-0.024	-0.024	0.000	0.000	0.000	0.000
376	A	391	ALA	0	0.013	0.000	59.944	0.001	0.001	0.000	0.000	0.000	0.000
377	A	392	ALA	0	0.032	0.028	60.621	0.001	0.001	0.000	0.000	0.000	0.000
378	A	393	CYS	0	-0.024	-0.021	56.024	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	394	LYS	1	0.823	0.894	57.426	0.022	0.022	0.000	0.000	0.000	0.000
380	A	395	THR	0	-0.006	-0.012	59.301	0.002	0.002	0.000	0.000	0.000	0.000
381	A	396	ALA	0	0.007	0.008	56.953	0.001	0.001	0.000	0.000	0.000	0.000
382	A	397	VAL	0	0.001	0.001	53.831	0.000	0.000	0.000	0.000	0.000	0.000
383	A	398	ALA	0	-0.048	-0.020	56.299	0.001	0.001	0.000	0.000	0.000	0.000
384	A	399	GLU	-1	-0.891	-0.936	59.390	-0.023	-0.023	0.000	0.000	0.000	0.000
385	A	400	GLN	0	-0.091	-0.036	54.358	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	401	LYS	1	0.784	0.880	56.795	0.026	0.026	0.000	0.000	0.000	0.000
387	A	402	HIS	0	0.014	-0.007	52.078	0.002	0.002	0.000	0.000	0.000	0.000
388	A	403	LEU	0	-0.032	-0.015	55.013	0.002	0.002	0.000	0.000	0.000	0.000
389	A	404	LYS	1	0.877	0.930	56.698	0.053	0.053	0.000	0.000	0.000	0.000
390	A	405	ASP	-1	-0.831	-0.909	58.488	-0.039	-0.039	0.000	0.000	0.000	0.000
391	A	406	ILE	0	-0.032	0.010	60.101	0.002	0.002	0.000	0.000	0.000	0.000
392	A	407	ILE	0	0.017	-0.009	59.160	0.001	0.001	0.000	0.000	0.000	0.000
393	A	408	SER	0	-0.059	-0.047	62.484	0.001	0.001	0.000	0.000	0.000	0.000
394	A	409	GLN	0	-0.060	-0.038	64.233	0.002	0.002	0.000	0.000	0.000	0.000
395	A	410	VAL	0	0.001	0.014	65.041	0.002	0.002	0.000	0.000	0.000	0.000
396	A	411	ASP	-1	-0.832	-0.921	67.753	-0.029	-0.029	0.000	0.000	0.000	0.000
397	A	412	GLU	-1	-0.893	-0.958	68.820	-0.028	-0.028	0.000	0.000	0.000	0.000
398	A	413	VAL	0	-0.032	-0.016	64.117	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	414	LYS	1	0.819	0.905	67.363	0.028	0.028	0.000	0.000	0.000	0.000
400	A	415	GLN	0	-0.076	-0.025	69.572	0.000	0.000	0.000	0.000	0.000	0.000
401	A	416	TYR	0	-0.094	-0.051	67.858	0.000	0.000	0.000	0.000	0.000	0.000
402	A	417	PHE	0	-0.008	-0.008	63.694	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	418	ASN	0	0.012	0.012	66.495	0.000	0.000	0.000	0.000	0.000	0.000
404	A	419	PRO	0	0.057	-0.001	64.437	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	420	SER	0	0.054	0.033	62.218	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	421	GLN	0	0.020	0.011	61.282	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	422	LEU	0	0.011	0.012	60.829	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	423	ASP	-1	-0.824	-0.905	58.050	-0.055	-0.055	0.000	0.000	0.000	0.000
409	A	424	GLU	-1	-0.884	-0.932	56.611	-0.071	-0.071	0.000	0.000	0.000	0.000
410	A	425	ILE	0	-0.039	-0.017	56.072	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	426	PHE	0	-0.002	-0.010	54.122	0.000	0.000	0.000	0.000	0.000	0.000
412	A	427	LYS	1	0.815	0.917	52.326	0.070	0.070	0.000	0.000	0.000	0.000
413	A	428	PRO	0	0.028	0.015	47.269	0.000	0.000	0.000	0.000	0.000	0.000
414	A	429	GLU	-1	-0.880	-0.967	48.439	-0.085	-0.085	0.000	0.000	0.000	0.000
415	A	430	SER	0	-0.080	-0.040	49.602	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	431	TYR	0	-0.049	-0.063	49.553	0.002	0.002	0.000	0.000	0.000	0.000
417	A	432	LEU	0	-0.043	0.001	44.820	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	433	GLY	0	-0.002	-0.006	47.047	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	434	ASN	0	-0.028	-0.027	47.433	0.000	0.000	0.000	0.000	0.000	0.000
420	A	435	ILE	0	-0.006	0.006	42.285	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	436	GLN	0	0.035	0.010	43.609	-0.011	-0.011	0.000	0.000	0.000	0.000
422	A	437	ASP	-1	-0.749	-0.868	44.791	-0.105	-0.105	0.000	0.000	0.000	0.000
423	A	438	GLN	0	-0.060	-0.020	41.853	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	439	ILE	0	-0.018	-0.011	39.651	-0.008	-0.008	0.000	0.000	0.000	0.000
425	A	440	ASP	-1	-0.821	-0.899	40.874	-0.140	-0.140	0.000	0.000	0.000	0.000
426	A	441	ALA	0	-0.015	-0.007	42.850	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	442	VAL	0	-0.034	-0.019	37.245	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	443	LEU	0	-0.020	-0.010	38.216	-0.011	-0.011	0.000	0.000	0.000	0.000
429	A	444	GLN	0	-0.039	-0.010	39.942	0.000	0.000	0.000	0.000	0.000	0.000
430	A	445	GLU	-1	-0.888	-0.915	37.321	-0.173	-0.173	0.000	0.000	0.000	0.000
431	A	446	ALA	0	-0.075	-0.029	36.817	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)