FMO DATABASE

FMODB ID: K2G93

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6758214.142777
FMO2-HF: Nuclear repulsion	6590452.459318
FMO2-HF: Total energy	-167761.683459
FMO2-MP2: Total energy	-168244.973445

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.
-1.817	0.96	0.358	-1.224	-1.911	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 : 0.056 / 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	0.001	3.332	-2.611	-0.729	0.005	-0.859	-1.028	0.003
4	A	6	ALA	0	0.002	0.015	2.826	-0.485	0.292	0.353	-0.347	-0.783	-0.001
5	A	7	SER	0	0.023	0.008	4.434	0.409	0.527	0.000	-0.018	-0.100	0.000
6	A	8	LEU	0	-0.023	-0.004	6.873	0.448	0.448	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.026	-0.014	7.430	0.243	0.243	0.000	0.000	0.000	0.000
8	A	10	TYR	0	-0.039	-0.026	5.046	0.154	0.154	0.000	0.000	0.000	0.000
9	A	11	GLN	0	-0.002	-0.014	9.193	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.967	0.973	8.263	2.222	2.222	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.827	-0.902	9.863	-1.367	-1.367	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.014	-0.012	12.596	0.100	0.100	0.000	0.000	0.000	0.000
13	A	15	THR	0	-0.031	-0.041	5.784	0.021	0.021	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.986	-0.981	9.252	-1.537	-1.537	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.001	0.015	10.754	0.192	0.192	0.000	0.000	0.000	0.000
16	A	18	PHE	0	-0.015	-0.020	11.456	0.155	0.155	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.010	0.007	9.518	0.116	0.116	0.000	0.000	0.000	0.000
18	A	20	ASP	-1	-0.876	-0.952	9.718	0.174	0.174	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.887	0.932	11.830	0.487	0.487	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.035	0.024	13.272	0.042	0.042	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.008	0.015	14.738	0.061	0.061	0.000	0.000	0.000	0.000
22	A	24	VAL	0	0.023	-0.007	16.398	0.038	0.038	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.023	-0.013	17.801	0.038	0.038	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.025	-0.035	17.039	0.007	0.007	0.000	0.000	0.000	0.000
25	A	27	MET	0	-0.054	-0.014	20.305	0.034	0.034	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.024	-0.011	22.363	0.024	0.024	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.916	-0.966	23.528	-0.276	-0.276	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.022	0.003	25.282	0.012	0.012	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.785	-0.896	26.943	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.052	-0.026	28.222	0.010	0.010	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.009	0.010	29.791	0.008	0.008	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.018	0.012	31.431	0.007	0.007	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.012	0.010	33.120	0.008	0.008	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.050	-0.046	33.335	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.001	0.008	35.715	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	GLN	0	0.012	-0.018	36.791	0.006	0.006	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.018	-0.009	39.017	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.132	-0.059	38.721	0.004	0.004	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.017	-0.006	41.801	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.023	-0.004	44.005	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.034	-0.006	40.976	0.004	0.004	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.001	0.015	37.642	0.005	0.005	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.015	0.014	41.982	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	46	GLN	0	0.060	0.004	39.970	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.013	-0.007	40.364	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.080	0.036	38.363	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.054	0.033	36.260	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.051	-0.021	35.196	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.016	-0.010	34.530	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.046	0.031	31.272	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	53	GLN	0	0.003	0.012	30.712	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.860	0.923	30.187	0.085	0.085	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.005	0.006	29.455	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.036	0.015	26.632	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.900	0.950	24.894	0.173	0.173	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.007	-0.004	23.015	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	59	ALA	0	0.022	0.015	22.810	0.012	0.012	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.003	-0.004	17.068	0.032	0.032	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.883	-0.944	17.533	-0.278	-0.278	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.895	0.958	19.363	0.090	0.090	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.042	-0.006	18.758	0.032	0.032	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.828	-0.900	18.541	0.313	0.313	0.000	0.000	0.000	0.000
63	A	65	PHE	0	0.040	-0.013	14.173	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.870	-0.916	14.643	0.814	0.814	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.052	-0.021	16.706	0.006	0.006	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.046	-0.025	17.004	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.029	0.031	14.760	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.021	-0.023	16.668	0.009	0.009	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.022	-0.021	19.361	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.025	-0.026	17.536	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.028	-0.003	19.429	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.044	-0.020	20.209	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.039	-0.016	23.438	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.009	0.014	22.589	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.008	-0.033	20.855	-0.034	-0.034	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.109	0.047	15.954	0.010	0.010	0.000	0.000	0.000	0.000
77	A	79	ALA	0	0.035	0.019	20.335	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.012	0.003	23.484	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.006	-0.015	22.163	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	82	PHE	0	0.067	0.036	21.537	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.023	0.016	23.387	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.897	0.960	26.902	-0.111	-0.111	0.000	0.000	0.000	0.000
83	A	85	GLN	0	0.042	0.019	20.870	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.031	0.030	25.495	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.032	-0.030	26.958	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	88	ALA	0	-0.028	-0.018	28.642	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.008	-0.006	24.085	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.038	-0.021	28.661	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.924	0.955	31.584	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.978	-0.969	30.670	0.020	0.020	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.112	-0.064	32.427	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.854	-0.948	34.406	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.927	-0.958	37.158	0.017	0.017	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.870	-0.921	38.431	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.014	0.016	36.486	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.002	-0.010	34.680	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.797	0.886	35.232	0.007	0.007	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.005	-0.008	37.111	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.007	0.005	30.344	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	102	HIS	1	0.793	0.895	29.181	0.029	0.029	0.000	0.000	0.000	0.000
101	A	103	TRP	0	-0.008	-0.003	32.269	0.012	0.012	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.003	0.005	35.949	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.030	0.039	31.197	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.063	-0.031	30.305	0.016	0.016	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.011	-0.030	25.894	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	108	GLN	0	0.029	0.025	25.980	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	ASP	-1	-0.695	-0.820	26.738	-0.052	-0.052	0.000	0.000	0.000	0.000
108	A	110	ILE	0	0.011	0.008	24.185	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.021	-0.007	20.540	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.681	-0.823	22.396	-0.084	-0.084	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.007	-0.008	24.585	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	114	ALA	0	0.011	0.008	20.736	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	115	CYS	0	0.017	0.016	19.972	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	116	ILE	0	0.005	0.008	20.912	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.044	-0.011	22.293	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	118	GLN	0	0.010	0.004	15.477	0.017	0.017	0.000	0.000	0.000	0.000
117	A	119	CYS	0	-0.071	-0.042	18.974	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.846	0.936	20.591	0.294	0.294	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.800	-0.882	19.299	-0.438	-0.438	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.009	0.005	16.567	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.000	-0.009	18.170	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.033	0.007	21.441	0.009	0.009	0.000	0.000	0.000	0.000
123	A	125	ILE	0	0.003	0.006	16.178	0.011	0.011	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.039	0.014	17.899	0.006	0.006	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.004	0.002	20.084	0.024	0.024	0.000	0.000	0.000	0.000
126	A	128	ASN	0	-0.005	-0.004	21.930	0.050	0.050	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.026	-0.019	16.211	0.034	0.034	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.019	0.009	21.678	0.023	0.023	0.000	0.000	0.000	0.000
129	A	131	GLN	0	-0.034	-0.022	24.310	0.032	0.032	0.000	0.000	0.000	0.000
130	A	132	GLN	0	0.071	0.029	22.271	0.015	0.015	0.000	0.000	0.000	0.000
131	A	133	CYS	0	-0.060	-0.011	22.849	0.008	0.008	0.000	0.000	0.000	0.000
132	A	134	TYR	0	0.006	-0.004	25.645	0.025	0.025	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.856	-0.909	29.124	-0.307	-0.307	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.034	-0.034	27.026	0.010	0.010	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.034	-0.020	29.047	0.016	0.016	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.018	0.005	30.571	0.019	0.019	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.008	0.007	32.630	0.015	0.015	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.044	-0.026	29.535	0.029	0.029	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.011	-0.017	33.726	0.014	0.014	0.000	0.000	0.000	0.000
140	A	142	GLN	0	-0.032	-0.019	35.866	0.020	0.020	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.039	-0.018	36.166	0.009	0.009	0.000	0.000	0.000	0.000
142	A	144	TYR	0	0.025	0.005	33.460	0.014	0.014	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.799	0.897	38.531	0.145	0.145	0.000	0.000	0.000	0.000
144	A	146	HIS	0	0.019	0.010	40.742	0.008	0.008	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.018	0.005	38.315	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.022	0.005	40.413	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	MET	0	-0.002	0.002	35.361	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	150	MET	0	0.039	0.034	40.096	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	GLY	0	-0.012	0.006	38.729	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.776	0.840	35.914	0.106	0.106	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.001	0.000	37.336	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	154	TRP	0	-0.024	-0.023	36.959	0.005	0.005	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.019	-0.017	32.330	0.004	0.004	0.000	0.000	0.000	0.000
154	A	156	GLN	0	0.026	0.032	36.451	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	GLN	0	-0.048	-0.043	40.077	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.016	-0.001	41.726	0.005	0.005	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.042	0.021	43.448	0.002	0.002	0.000	0.000	0.000	0.000
158	A	160	PRO	0	0.037	0.013	43.183	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.015	-0.006	37.614	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	THR	0	0.002	-0.009	40.563	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.027	0.004	33.016	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.041	0.017	35.736	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	165	HIS	0	0.048	0.010	36.984	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.810	0.902	32.298	0.143	0.143	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.003	0.008	31.004	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.061	0.030	32.950	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.863	0.933	34.329	0.127	0.127	0.000	0.000	0.000	0.000
168	A	170	TRP	0	-0.022	-0.022	29.073	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.041	0.034	30.121	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.029	-0.010	31.807	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	173	ALA	0	-0.095	-0.042	29.840	0.004	0.004	0.000	0.000	0.000	0.000
172	A	174	PHE	0	0.059	0.013	24.288	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.888	0.937	28.927	0.165	0.165	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.920	0.951	31.894	0.161	0.161	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.789	-0.885	26.540	-0.230	-0.230	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.006	0.004	27.305	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.874	-0.912	29.441	-0.176	-0.176	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.847	0.910	28.786	0.184	0.184	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.033	0.016	24.591	0.005	0.005	0.000	0.000	0.000	0.000
180	A	182	ASN	0	-0.004	-0.007	28.116	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.018	-0.001	31.079	0.007	0.007	0.000	0.000	0.000	0.000
182	A	184	ILE	0	0.003	0.007	26.260	0.012	0.012	0.000	0.000	0.000	0.000
183	A	185	LYS	1	0.854	0.916	27.546	0.275	0.275	0.000	0.000	0.000	0.000
184	A	186	ALA	0	-0.020	-0.011	30.022	0.002	0.002	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.818	0.889	32.152	0.135	0.135	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.019	0.004	26.485	0.010	0.010	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.024	0.006	24.929	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.031	-0.009	28.473	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.030	0.012	29.003	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	192	GLN	0	-0.038	-0.015	28.581	0.012	0.012	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.015	-0.024	30.466	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.054	0.005	33.032	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.020	0.015	33.728	0.007	0.007	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.043	-0.033	33.842	0.001	0.001	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.022	0.010	34.255	0.004	0.004	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.045	0.025	35.630	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.006	0.003	36.446	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.002	0.012	36.214	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.037	0.021	39.320	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.017	-0.014	39.074	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.045	-0.018	37.983	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.068	-0.052	42.164	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.882	-0.927	45.447	-0.028	-0.028	0.000	0.000	0.000	0.000
204	A	206	GLN	0	0.021	0.012	44.045	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	207	GLY	0	-0.006	0.001	41.162	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.026	-0.011	40.592	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	209	ILE	0	0.025	0.025	41.578	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.021	0.003	37.506	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.008	0.004	35.841	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.881	-0.911	36.673	-0.097	-0.097	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.005	-0.006	37.915	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	214	TYR	0	-0.025	-0.022	29.232	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.006	0.001	32.999	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.859	0.909	33.194	0.090	0.090	0.000	0.000	0.000	0.000
215	A	217	GLN	0	-0.058	-0.031	33.112	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.007	0.006	27.651	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	219	LYS	1	0.856	0.931	29.540	0.200	0.200	0.000	0.000	0.000	0.000
218	A	220	LEU	0	-0.014	0.011	27.072	-0.012	-0.012	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.032	0.006	31.213	0.010	0.010	0.000	0.000	0.000	0.000
220	A	222	GLN	0	0.028	0.006	33.302	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.043	-0.023	33.510	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.028	-0.019	36.479	0.003	0.003	0.000	0.000	0.000	0.000
223	A	225	CYS	0	-0.009	-0.007	37.156	0.004	0.004	0.000	0.000	0.000	0.000
224	A	226	THR	0	-0.021	-0.021	33.620	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	227	TRP	0	-0.023	0.001	26.763	0.002	0.002	0.000	0.000	0.000	0.000
226	A	228	HIS	0	-0.052	-0.046	29.827	0.003	0.003	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.082	0.045	29.465	0.005	0.005	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.910	-0.935	31.411	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.764	0.809	24.192	0.039	0.039	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.902	-0.957	27.380	-0.085	-0.085	0.000	0.000	0.000	0.000
231	A	233	ARG	1	0.949	0.978	28.127	0.087	0.087	0.000	0.000	0.000	0.000
232	A	234	ILE	0	0.013	0.012	22.204	-0.023	-0.023	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.018	0.002	23.530	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.800	-0.859	24.935	-0.145	-0.145	0.000	0.000	0.000	0.000
235	A	237	ILE	0	0.013	0.019	21.464	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	238	ALA	0	0.011	-0.004	20.905	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	239	SER	0	-0.043	-0.041	21.812	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.003	-0.005	24.715	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	LEU	0	0.008	0.013	18.317	-0.013	-0.013	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.039	0.012	20.915	-0.013	-0.013	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.072	-0.028	21.869	0.006	0.006	0.000	0.000	0.000	0.000
242	A	244	ILE	0	0.007	0.019	21.460	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	245	THR	0	-0.015	-0.017	17.793	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.008	0.008	20.604	0.008	0.008	0.000	0.000	0.000	0.000
245	A	247	ASN	0	-0.078	-0.051	23.511	0.028	0.028	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.035	0.005	19.918	0.010	0.010	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.025	0.022	21.529	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.831	0.905	22.322	0.159	0.159	0.000	0.000	0.000	0.000
249	A	251	MET	0	-0.039	-0.010	24.741	0.009	0.009	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.083	0.045	21.534	0.007	0.007	0.000	0.000	0.000	0.000
251	A	253	ARG	1	0.891	0.965	23.493	0.115	0.115	0.000	0.000	0.000	0.000
252	A	254	ASP	-1	-0.812	-0.898	25.556	-0.132	-0.132	0.000	0.000	0.000	0.000
253	A	255	TRP	0	0.002	-0.016	21.023	0.014	0.014	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.030	-0.036	23.897	0.011	0.011	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.027	-0.014	26.031	0.016	0.016	0.000	0.000	0.000	0.000
256	A	258	MET	0	-0.038	-0.016	29.315	0.007	0.007	0.000	0.000	0.000	0.000
257	A	259	MET	0	0.010	0.042	24.462	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	260	GLN	0	-0.046	-0.011	29.364	0.002	0.002	0.000	0.000	0.000	0.000
259	A	261	THR	0	0.014	-0.002	30.679	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.918	-0.964	32.769	-0.062	-0.062	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.083	-0.018	33.547	0.002	0.002	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.005	-0.003	32.633	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	265	GLU	-1	-0.706	-0.819	33.425	-0.116	-0.116	0.000	0.000	0.000	0.000
264	A	266	VAL	0	-0.026	-0.021	28.856	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	267	PHE	0	-0.014	-0.014	27.813	0.008	0.008	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.700	-0.843	21.063	-0.360	-0.360	0.000	0.000	0.000	0.000
267	A	269	PRO	0	0.025	0.032	22.240	0.020	0.020	0.000	0.000	0.000	0.000
268	A	270	THR	0	-0.028	-0.018	20.200	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	284	ARG	1	0.753	0.826	24.885	0.250	0.250	0.000	0.000	0.000	0.000
270	A	285	ASN	0	0.011	0.009	20.958	0.027	0.027	0.000	0.000	0.000	0.000
271	A	286	PRO	0	0.027	0.018	21.892	-0.036	-0.036	0.000	0.000	0.000	0.000
272	A	287	VAL	0	-0.001	-0.008	15.802	0.014	0.014	0.000	0.000	0.000	0.000
273	A	288	ALA	0	0.020	0.013	16.787	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	289	ALA	0	0.004	-0.010	17.769	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	290	ALA	0	-0.015	0.000	16.651	0.024	0.024	0.000	0.000	0.000	0.000
276	A	291	SER	0	-0.017	-0.027	12.371	0.079	0.079	0.000	0.000	0.000	0.000
277	A	292	VAL	0	-0.001	0.013	14.593	0.011	0.011	0.000	0.000	0.000	0.000
278	A	293	LEU	0	-0.045	-0.031	17.156	0.042	0.042	0.000	0.000	0.000	0.000
279	A	294	ALA	0	-0.007	0.009	13.689	0.045	0.045	0.000	0.000	0.000	0.000
280	A	295	ALA	0	0.018	0.009	14.185	0.041	0.041	0.000	0.000	0.000	0.000
281	A	296	ALA	0	-0.018	-0.015	15.298	0.029	0.029	0.000	0.000	0.000	0.000
282	A	297	ASN	0	-0.070	-0.019	17.242	0.043	0.043	0.000	0.000	0.000	0.000
283	A	298	ARG	1	0.895	0.919	9.832	0.025	0.025	0.000	0.000	0.000	0.000
284	A	299	VAL	0	0.035	0.020	15.904	0.023	0.023	0.000	0.000	0.000	0.000
285	A	300	PRO	0	0.011	0.000	17.613	0.017	0.017	0.000	0.000	0.000	0.000
286	A	301	ALA	0	-0.017	-0.004	17.792	0.016	0.016	0.000	0.000	0.000	0.000
287	A	302	LEU	0	-0.003	-0.007	13.644	0.021	0.021	0.000	0.000	0.000	0.000
288	A	303	MET	0	-0.003	0.005	18.089	0.006	0.006	0.000	0.000	0.000	0.000
289	A	304	SER	0	-0.018	-0.003	21.536	0.008	0.008	0.000	0.000	0.000	0.000
290	A	305	SER	0	0.002	-0.005	19.359	0.016	0.016	0.000	0.000	0.000	0.000
291	A	306	ILE	0	-0.002	0.010	20.167	0.005	0.005	0.000	0.000	0.000	0.000
292	A	307	TYR	0	0.013	-0.012	22.089	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	308	GLN	0	-0.053	-0.021	23.659	0.015	0.015	0.000	0.000	0.000	0.000
294	A	309	SER	0	-0.041	-0.033	22.818	0.009	0.009	0.000	0.000	0.000	0.000
295	A	310	MET	0	-0.040	-0.004	25.147	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	311	VAL	0	-0.061	-0.024	28.426	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	312	GLN	0	-0.007	0.007	25.718	0.016	0.016	0.000	0.000	0.000	0.000
298	A	313	GLU	-1	-0.852	-0.941	30.459	0.063	0.063	0.000	0.000	0.000	0.000
299	A	314	HIS	0	-0.050	-0.036	33.094	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	315	GLU	-1	-0.875	-0.934	34.560	0.014	0.014	0.000	0.000	0.000	0.000
301	A	316	ARG	1	0.783	0.866	28.161	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	317	SER	0	-0.063	-0.014	27.477	0.012	0.012	0.000	0.000	0.000	0.000
303	A	318	LEU	0	-0.056	-0.027	27.500	0.008	0.008	0.000	0.000	0.000	0.000
304	A	319	GLY	0	0.016	0.007	24.117	0.006	0.006	0.000	0.000	0.000	0.000
305	A	320	ALA	0	0.000	0.013	23.092	0.003	0.003	0.000	0.000	0.000	0.000
306	A	321	TRP	0	0.048	0.028	23.160	0.001	0.001	0.000	0.000	0.000	0.000
307	A	322	HIS	0	0.001	-0.007	20.440	-0.020	-0.020	0.000	0.000	0.000	0.000
308	A	323	ALA	0	-0.004	0.004	18.731	0.003	0.003	0.000	0.000	0.000	0.000
309	A	324	GLU	-1	-0.744	-0.855	17.878	-0.060	-0.060	0.000	0.000	0.000	0.000
310	A	325	TRP	0	-0.044	-0.033	16.655	-0.024	-0.024	0.000	0.000	0.000	0.000
311	A	326	LEU	0	-0.021	0.000	12.683	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	327	SER	0	-0.019	-0.016	13.378	-0.056	-0.056	0.000	0.000	0.000	0.000
313	A	328	LEU	0	0.027	0.012	15.177	-0.050	-0.050	0.000	0.000	0.000	0.000
314	A	329	PRO	0	0.061	0.029	12.144	-0.059	-0.059	0.000	0.000	0.000	0.000
315	A	330	GLU	-1	-0.788	-0.848	9.106	-0.439	-0.439	0.000	0.000	0.000	0.000
316	A	331	ILE	0	-0.033	-0.022	11.973	-0.060	-0.060	0.000	0.000	0.000	0.000
317	A	332	PHE	0	0.069	0.021	14.987	-0.034	-0.034	0.000	0.000	0.000	0.000
318	A	333	GLN	0	0.025	0.025	8.290	-0.334	-0.334	0.000	0.000	0.000	0.000
319	A	334	LEU	0	-0.011	-0.003	10.648	-0.089	-0.089	0.000	0.000	0.000	0.000
320	A	335	THR	0	-0.008	-0.002	12.828	0.005	0.005	0.000	0.000	0.000	0.000
321	A	336	ALA	0	0.046	0.029	13.706	0.010	0.010	0.000	0.000	0.000	0.000
322	A	337	GLY	0	0.024	0.027	12.338	-0.044	-0.044	0.000	0.000	0.000	0.000
323	A	338	ALA	0	-0.017	-0.020	13.131	0.027	0.027	0.000	0.000	0.000	0.000
324	A	339	LEU	0	-0.015	-0.005	16.275	0.045	0.045	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-0.850	-0.919	12.770	-1.316	-1.316	0.000	0.000	0.000	0.000
326	A	341	ARG	1	0.809	0.892	10.404	1.285	1.285	0.000	0.000	0.000	0.000
327	A	342	THR	0	0.004	-0.018	17.317	0.071	0.071	0.000	0.000	0.000	0.000
328	A	343	LEU	0	-0.033	-0.021	20.301	0.045	0.045	0.000	0.000	0.000	0.000
329	A	344	ASP	-1	-0.905	-0.945	17.787	-0.716	-0.716	0.000	0.000	0.000	0.000
330	A	345	VAL	0	-0.042	-0.027	20.903	0.043	0.043	0.000	0.000	0.000	0.000
331	A	346	LEU	0	-0.031	-0.025	23.294	0.039	0.039	0.000	0.000	0.000	0.000
332	A	347	LYS	1	0.897	0.946	23.134	0.531	0.531	0.000	0.000	0.000	0.000
333	A	348	GLY	0	-0.016	0.001	25.188	0.018	0.018	0.000	0.000	0.000	0.000
334	A	349	MET	0	-0.053	-0.005	26.593	0.020	0.020	0.000	0.000	0.000	0.000
335	A	350	GLU	-1	-0.829	-0.869	28.035	-0.230	-0.230	0.000	0.000	0.000	0.000
336	A	351	VAL	0	0.013	-0.007	30.631	0.010	0.010	0.000	0.000	0.000	0.000
337	A	352	ASN	0	0.002	0.005	33.783	0.006	0.006	0.000	0.000	0.000	0.000
338	A	353	ALA	0	0.049	-0.001	36.174	0.007	0.007	0.000	0.000	0.000	0.000
339	A	354	GLU	-1	-0.912	-0.951	39.542	-0.103	-0.103	0.000	0.000	0.000	0.000
340	A	355	ASN	0	-0.009	-0.009	36.081	0.012	0.012	0.000	0.000	0.000	0.000
341	A	356	MET	0	-0.067	-0.020	35.337	0.005	0.005	0.000	0.000	0.000	0.000
342	A	357	HIS	0	-0.007	0.003	39.878	0.003	0.003	0.000	0.000	0.000	0.000
343	A	358	GLN	0	0.016	-0.011	42.142	0.009	0.009	0.000	0.000	0.000	0.000
344	A	359	ASN	0	-0.063	-0.036	37.811	0.012	0.012	0.000	0.000	0.000	0.000
345	A	360	ILE	0	-0.023	-0.011	42.006	0.005	0.005	0.000	0.000	0.000	0.000
346	A	361	GLU	-1	-0.868	-0.928	44.532	-0.059	-0.059	0.000	0.000	0.000	0.000
347	A	362	CYS	0	-0.031	0.006	43.601	0.006	0.006	0.000	0.000	0.000	0.000
348	A	363	THR	0	-0.059	-0.030	45.736	0.005	0.005	0.000	0.000	0.000	0.000
349	A	364	HIS	0	0.030	0.016	48.172	0.002	0.002	0.000	0.000	0.000	0.000
350	A	365	GLY	0	0.067	0.031	50.443	0.003	0.003	0.000	0.000	0.000	0.000
351	A	366	LEU	0	0.012	-0.006	50.406	0.000	0.000	0.000	0.000	0.000	0.000
352	A	367	ILE	0	-0.005	-0.004	45.813	0.001	0.001	0.000	0.000	0.000	0.000
353	A	368	MET	0	-0.039	-0.002	49.160	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	369	ALA	0	0.022	0.011	51.923	0.001	0.001	0.000	0.000	0.000	0.000
355	A	370	GLU	-1	-0.861	-0.921	50.705	-0.054	-0.054	0.000	0.000	0.000	0.000
356	A	371	ALA	0	0.053	0.035	52.631	0.000	0.000	0.000	0.000	0.000	0.000
357	A	372	VAL	0	-0.004	-0.010	54.533	0.001	0.001	0.000	0.000	0.000	0.000
358	A	373	MET	0	-0.030	-0.009	57.235	0.002	0.002	0.000	0.000	0.000	0.000
359	A	374	MET	0	-0.039	-0.030	54.808	0.002	0.002	0.000	0.000	0.000	0.000
360	A	375	ALA	0	0.004	0.008	58.560	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	LEU	0	0.015	-0.003	60.525	0.001	0.001	0.000	0.000	0.000	0.000
362	A	377	ALA	0	-0.033	-0.012	61.631	0.002	0.002	0.000	0.000	0.000	0.000
363	A	378	PRO	0	-0.036	-0.007	62.635	0.002	0.002	0.000	0.000	0.000	0.000
364	A	379	HIS	0	0.004	0.017	65.818	0.002	0.002	0.000	0.000	0.000	0.000
365	A	380	MET	0	-0.015	0.002	66.499	0.002	0.002	0.000	0.000	0.000	0.000
366	A	381	GLY	0	0.010	0.022	66.857	0.002	0.002	0.000	0.000	0.000	0.000
367	A	382	ARG	1	0.964	0.954	59.258	0.040	0.040	0.000	0.000	0.000	0.000
368	A	383	LEU	0	-0.016	-0.007	62.909	0.000	0.000	0.000	0.000	0.000	0.000
369	A	384	ASN	0	0.032	0.008	64.702	0.000	0.000	0.000	0.000	0.000	0.000
370	A	385	ALA	0	0.050	0.046	62.325	0.000	0.000	0.000	0.000	0.000	0.000
371	A	386	HIS	0	-0.006	-0.021	58.231	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	387	HIS	0	-0.099	-0.051	61.174	0.001	0.001	0.000	0.000	0.000	0.000
373	A	388	VAL	0	0.078	0.042	63.757	0.001	0.001	0.000	0.000	0.000	0.000
374	A	389	VAL	0	-0.002	-0.003	57.526	0.000	0.000	0.000	0.000	0.000	0.000
375	A	390	GLU	-1	-0.832	-0.891	58.613	-0.023	-0.023	0.000	0.000	0.000	0.000
376	A	391	ALA	0	0.014	0.003	59.691	0.001	0.001	0.000	0.000	0.000	0.000
377	A	392	ALA	0	0.043	0.026	60.455	0.001	0.001	0.000	0.000	0.000	0.000
378	A	393	CYS	0	-0.027	-0.019	55.863	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	394	LYS	1	0.849	0.913	57.284	0.021	0.021	0.000	0.000	0.000	0.000
380	A	395	THR	0	-0.009	0.000	59.235	0.002	0.002	0.000	0.000	0.000	0.000
381	A	396	ALA	0	0.002	0.009	56.941	0.001	0.001	0.000	0.000	0.000	0.000
382	A	397	VAL	0	-0.004	-0.006	53.835	0.000	0.000	0.000	0.000	0.000	0.000
383	A	398	ALA	0	-0.060	-0.029	56.380	0.001	0.001	0.000	0.000	0.000	0.000
384	A	399	GLU	-1	-0.907	-0.948	59.418	-0.026	-0.026	0.000	0.000	0.000	0.000
385	A	400	GLN	0	-0.089	-0.040	53.968	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	401	LYS	1	0.828	0.916	56.514	0.028	0.028	0.000	0.000	0.000	0.000
387	A	402	HIS	0	0.026	0.003	51.936	0.003	0.003	0.000	0.000	0.000	0.000
388	A	403	LEU	0	-0.005	-0.011	55.006	0.002	0.002	0.000	0.000	0.000	0.000
389	A	404	LYS	1	0.863	0.929	56.523	0.056	0.056	0.000	0.000	0.000	0.000
390	A	405	ASP	-1	-0.860	-0.936	58.343	-0.041	-0.041	0.000	0.000	0.000	0.000
391	A	406	ILE	0	-0.038	0.000	59.938	0.002	0.002	0.000	0.000	0.000	0.000
392	A	407	ILE	0	0.019	-0.004	59.222	0.001	0.001	0.000	0.000	0.000	0.000
393	A	408	SER	0	-0.047	-0.030	62.330	0.001	0.001	0.000	0.000	0.000	0.000
394	A	409	GLN	0	-0.103	-0.056	64.159	0.002	0.002	0.000	0.000	0.000	0.000
395	A	410	VAL	0	-0.001	0.008	64.842	0.002	0.002	0.000	0.000	0.000	0.000
396	A	411	ASP	-1	-0.846	-0.917	67.591	-0.030	-0.030	0.000	0.000	0.000	0.000
397	A	412	GLU	-1	-0.913	-0.968	68.758	-0.029	-0.029	0.000	0.000	0.000	0.000
398	A	413	VAL	0	-0.016	-0.009	64.180	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	414	LYS	1	0.854	0.920	67.456	0.030	0.030	0.000	0.000	0.000	0.000
400	A	415	GLN	0	-0.077	-0.030	69.305	0.000	0.000	0.000	0.000	0.000	0.000
401	A	416	TYR	0	-0.073	-0.043	67.671	0.000	0.000	0.000	0.000	0.000	0.000
402	A	417	PHE	0	0.008	0.002	63.778	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	418	ASN	0	-0.020	-0.010	66.720	0.000	0.000	0.000	0.000	0.000	0.000
404	A	419	PRO	0	0.067	0.009	64.508	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	420	SER	0	0.043	0.024	62.317	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	421	GLN	0	0.031	0.013	61.189	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	422	LEU	0	0.012	0.013	60.701	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	423	ASP	-1	-0.842	-0.919	58.063	-0.056	-0.056	0.000	0.000	0.000	0.000
409	A	424	GLU	-1	-0.896	-0.931	56.472	-0.072	-0.072	0.000	0.000	0.000	0.000
410	A	425	ILE	0	-0.028	-0.009	55.738	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	426	PHE	0	-0.008	-0.014	54.014	0.000	0.000	0.000	0.000	0.000	0.000
412	A	427	LYS	1	0.830	0.931	51.908	0.071	0.071	0.000	0.000	0.000	0.000
413	A	428	PRO	0	0.033	0.019	46.940	0.000	0.000	0.000	0.000	0.000	0.000
414	A	429	GLU	-1	-0.881	-0.966	47.798	-0.087	-0.087	0.000	0.000	0.000	0.000
415	A	430	SER	0	-0.092	-0.041	49.166	0.000	0.000	0.000	0.000	0.000	0.000
416	A	431	TYR	0	-0.095	-0.083	49.489	0.003	0.003	0.000	0.000	0.000	0.000
417	A	432	LEU	0	0.009	0.009	44.799	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	433	GLY	0	0.012	0.011	47.039	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	434	ASN	0	-0.005	0.000	47.072	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	435	ILE	0	0.003	0.008	42.257	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	436	GLN	0	0.048	0.010	43.523	-0.011	-0.011	0.000	0.000	0.000	0.000
422	A	437	ASP	-1	-0.789	-0.889	45.025	-0.099	-0.099	0.000	0.000	0.000	0.000
423	A	438	GLN	0	-0.082	-0.038	41.751	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	439	ILE	0	-0.009	-0.008	39.576	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	440	ASP	-1	-0.812	-0.895	40.883	-0.135	-0.135	0.000	0.000	0.000	0.000
426	A	441	ALA	0	-0.020	-0.009	42.853	-0.004	-0.004	0.000	0.000	0.000	0.000
427	A	442	VAL	0	-0.057	-0.037	36.885	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	443	LEU	0	-0.033	-0.014	37.804	-0.010	-0.010	0.000	0.000	0.000	0.000
429	A	444	GLN	0	-0.016	-0.004	39.710	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	445	GLU	-1	-0.948	-0.934	37.120	-0.163	-0.163	0.000	0.000	0.000	0.000
431	A	446	ALA	0	-0.063	-0.024	36.571	-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)