FMO DATABASE

FMODB ID: V54R1

Calculation Name: 4H0P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H0P

Chain ID: A

ChEMBL ID:

UniProt ID: J9W3A6

Base Structure: X-ray

Registration Date: 2023-09-20

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7537173.529346
FMO2-HF: Nuclear repulsion	7371291.846427
FMO2-HF: Total energy	-165881.682919
FMO2-MP2: Total energy	-166365.927249

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:5:ALA)

Summations of interaction energy for fragment #1(A:5: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.
-5.208	0.236	1.42	-2.91	-3.955	-0.017

Interaction energy analysis for fragmet #1(A:5:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : 0.000

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	7	TYR	0	-0.030	-0.015	2.782	-1.301	2.063	0.301	-1.640	-2.025	0.000
4	A	8	LEU	0	-0.027	-0.012	6.673	0.033	0.033	0.000	0.000	0.000	0.000
5	A	9	LEU	0	0.015	0.013	10.457	0.113	0.113	0.000	0.000	0.000	0.000
6	A	10	ALA	0	-0.004	0.016	12.653	0.022	0.022	0.000	0.000	0.000	0.000
7	A	11	ILE	0	0.005	-0.011	16.179	0.038	0.038	0.000	0.000	0.000	0.000
8	A	12	ASN	0	0.013	-0.002	18.876	0.014	0.014	0.000	0.000	0.000	0.000
9	A	13	CYS	0	-0.016	-0.001	22.566	0.003	0.003	0.000	0.000	0.000	0.000
10	A	14	GLY	0	0.063	0.040	24.671	0.011	0.011	0.000	0.000	0.000	0.000
11	A	15	SER	0	-0.050	-0.033	28.036	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.003	-0.008	30.450	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	17	SER	0	-0.018	-0.013	25.729	0.004	0.004	0.000	0.000	0.000	0.000
14	A	18	ILE	0	0.017	0.021	20.705	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.926	0.977	21.158	0.157	0.157	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.054	0.010	17.336	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	21	LYS	1	0.815	0.907	15.182	0.211	0.211	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.001	0.014	7.711	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	23	PHE	0	0.038	0.000	10.274	0.130	0.130	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.043	0.025	6.280	-0.300	-0.300	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.034	0.002	5.605	0.340	0.340	0.000	0.000	0.000	0.000
22	A	26	PRO	0	0.032	0.001	4.874	-0.144	-0.107	-0.001	-0.002	-0.034	0.000
23	A	27	SER	0	-0.018	-0.023	7.760	0.060	0.060	0.000	0.000	0.000	0.000
24	A	28	PHE	0	-0.039	-0.044	9.492	0.000	0.000	0.000	0.000	0.000	0.000
25	A	29	GLU	-1	-0.870	-0.903	10.160	0.343	0.343	0.000	0.000	0.000	0.000
26	A	30	LEU	0	-0.020	-0.004	10.723	-0.094	-0.094	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.032	-0.012	6.580	0.056	0.056	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.030	-0.001	11.171	0.049	0.049	0.000	0.000	0.000	0.000
29	A	33	ASN	0	-0.026	-0.004	13.372	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.026	0.014	13.332	0.008	0.008	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.049	-0.035	17.473	0.012	0.012	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.039	0.034	20.682	0.002	0.002	0.000	0.000	0.000	0.000
33	A	37	THR	0	-0.034	-0.039	22.966	0.005	0.005	0.000	0.000	0.000	0.000
34	A	38	ASN	0	-0.058	-0.061	26.614	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	39	ILE	0	0.002	0.008	25.411	0.001	0.001	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.025	-0.024	29.491	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	41	SER	0	-0.030	0.013	32.921	0.003	0.003	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.054	0.039	34.358	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.912	-0.958	36.833	-0.076	-0.076	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.820	-0.903	32.107	-0.080	-0.080	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.774	0.868	28.709	0.093	0.093	0.000	0.000	0.000	0.000
42	A	46	VAL	0	-0.023	0.000	25.194	0.001	0.001	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.881	0.952	25.386	0.089	0.089	0.000	0.000	0.000	0.000
44	A	48	ILE	0	-0.028	-0.014	19.029	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	49	LYS	1	0.840	0.913	20.086	0.096	0.096	0.000	0.000	0.000	0.000
46	A	50	THR	0	-0.010	-0.007	13.590	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.056	-0.041	16.590	0.020	0.020	0.000	0.000	0.000	0.000
48	A	52	TRP	0	-0.036	0.009	8.755	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.845	-0.926	14.136	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.903	-0.965	14.888	0.277	0.277	0.000	0.000	0.000	0.000
51	A	55	GLY	0	-0.026	-0.004	14.691	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.783	0.891	10.261	-0.223	-0.223	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.036	-0.011	10.085	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	58	LYS	1	0.888	0.946	12.463	-0.106	-0.106	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.783	-0.891	15.776	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	60	SER	0	-0.004	-0.009	16.462	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.863	-0.925	19.072	-0.094	-0.094	0.000	0.000	0.000	0.000
58	A	62	GLU	-1	-0.885	-0.926	20.045	-0.203	-0.203	0.000	0.000	0.000	0.000
59	A	63	GLU	-1	-0.869	-0.913	22.642	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	64	ALA	0	0.023	0.005	24.724	0.000	0.000	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.824	-0.917	26.666	-0.102	-0.102	0.000	0.000	0.000	0.000
62	A	66	TYR	0	-0.008	-0.018	29.762	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.038	0.017	30.516	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.857	-0.917	31.554	-0.102	-0.102	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.776	0.877	32.988	0.096	0.096	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.022	0.005	26.810	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	71	ARG	1	0.897	0.943	29.400	0.154	0.154	0.000	0.000	0.000	0.000
68	A	72	TYR	0	0.071	-0.013	25.353	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.013	-0.010	25.805	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	74	SER	0	0.014	0.003	24.356	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.015	0.008	23.213	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.045	0.021	17.756	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	77	PRO	0	0.038	0.015	18.214	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	78	ILE	0	0.053	0.040	18.502	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.038	-0.018	16.314	0.002	0.002	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.020	-0.018	13.228	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.875	-0.928	14.033	-0.444	-0.444	0.000	0.000	0.000	0.000
78	A	82	HIS	1	0.845	0.918	15.363	0.209	0.209	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.018	-0.008	10.527	0.016	0.016	0.000	0.000	0.000	0.000
80	A	84	THR	0	-0.025	-0.009	10.243	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	85	ASN	0	-0.054	-0.020	11.855	0.048	0.048	0.000	0.000	0.000	0.000
82	A	86	SER	0	0.009	-0.003	13.785	0.063	0.063	0.000	0.000	0.000	0.000
83	A	87	THR	0	-0.112	-0.063	10.695	0.044	0.044	0.000	0.000	0.000	0.000
84	A	88	HIS	0	0.027	0.018	5.710	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	89	VAL	0	-0.026	0.007	5.488	-0.108	-0.108	0.000	0.000	0.000	0.000
86	A	90	LYS	1	0.912	0.952	4.095	1.595	1.695	-0.001	-0.011	-0.088	0.000
87	A	91	LYS	1	0.917	0.946	7.071	0.223	0.223	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.895	-0.938	8.238	-1.167	-1.167	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.847	-0.935	2.596	-6.168	-4.225	1.121	-1.257	-1.808	-0.017
90	A	94	ILE	0	-0.051	-0.026	5.584	-0.333	-0.333	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.897	0.956	7.847	2.022	2.022	0.000	0.000	0.000	0.000
92	A	96	TYR	0	0.000	-0.013	9.624	0.278	0.278	0.000	0.000	0.000	0.000
93	A	97	VAL	0	0.021	0.012	12.212	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	98	CYS	0	-0.057	-0.011	14.918	0.065	0.065	0.000	0.000	0.000	0.000
95	A	99	HIS	0	0.042	-0.003	17.732	0.035	0.035	0.000	0.000	0.000	0.000
96	A	100	ARG	1	0.805	0.897	20.890	0.181	0.181	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.022	-0.011	23.925	0.005	0.005	0.000	0.000	0.000	0.000
98	A	102	VAL	0	-0.015	-0.003	26.907	0.009	0.009	0.000	0.000	0.000	0.000
99	A	103	HIS	0	0.022	-0.016	30.193	0.001	0.001	0.000	0.000	0.000	0.000
100	A	104	GLY	0	0.110	0.040	30.861	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.004	-0.015	31.539	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	MET	0	-0.060	-0.042	34.825	0.004	0.004	0.000	0.000	0.000	0.000
103	A	107	HIS	1	0.814	0.907	29.759	0.172	0.172	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.792	-0.875	31.068	-0.119	-0.119	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.890	0.930	24.116	0.181	0.181	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.017	0.004	23.642	0.002	0.002	0.000	0.000	0.000	0.000
107	A	111	ILE	0	-0.016	0.003	24.362	0.007	0.007	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.864	0.918	18.349	0.332	0.332	0.000	0.000	0.000	0.000
109	A	113	VAL	0	0.000	-0.005	20.693	0.031	0.031	0.000	0.000	0.000	0.000
110	A	114	VAL	0	0.032	0.011	18.241	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.892	0.939	19.663	0.447	0.447	0.000	0.000	0.000	0.000
112	A	116	GLY	0	-0.014	-0.011	21.459	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	117	HIS	0	-0.049	-0.015	20.954	0.025	0.025	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.866	-0.943	25.170	-0.220	-0.220	0.000	0.000	0.000	0.000
115	A	119	GLU	-1	-0.934	-0.962	27.940	-0.189	-0.189	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.042	0.013	25.588	0.007	0.007	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.029	-0.024	24.396	0.001	0.001	0.000	0.000	0.000	0.000
118	A	122	MET	0	0.013	0.003	27.504	0.013	0.013	0.000	0.000	0.000	0.000
119	A	123	GLU	-1	-0.831	-0.880	29.247	-0.149	-0.149	0.000	0.000	0.000	0.000
120	A	124	MET	0	-0.009	-0.002	25.709	0.000	0.000	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.772	-0.875	29.136	-0.201	-0.201	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.934	0.972	31.894	0.160	0.160	0.000	0.000	0.000	0.000
123	A	127	LEU	0	-0.041	-0.018	29.768	0.010	0.010	0.000	0.000	0.000	0.000
124	A	128	SER	0	-0.024	-0.021	31.004	0.003	0.003	0.000	0.000	0.000	0.000
125	A	129	GLU	-1	-0.979	-0.991	32.660	-0.135	-0.135	0.000	0.000	0.000	0.000
126	A	130	PHE	0	-0.021	-0.002	36.210	0.008	0.008	0.000	0.000	0.000	0.000
127	A	131	ALA	0	0.013	0.002	35.170	0.008	0.008	0.000	0.000	0.000	0.000
128	A	132	PRO	0	0.076	0.058	34.382	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.038	-0.034	34.150	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	134	HIS	0	-0.085	-0.054	33.300	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	135	ASN	0	-0.021	-0.018	30.267	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	136	HIS	0	0.046	0.017	29.548	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.932	0.978	27.267	0.139	0.139	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.017	0.015	25.619	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	139	VAL	0	0.013	0.011	24.982	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	140	LEU	0	-0.066	-0.028	25.782	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	141	ALA	0	0.007	-0.011	21.791	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	142	VAL	0	0.034	0.031	21.093	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.838	0.894	21.468	0.187	0.187	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.024	-0.017	21.640	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	145	CYS	0	-0.013	-0.001	17.301	-0.027	-0.027	0.000	0.000	0.000	0.000
142	A	146	ILE	0	-0.007	0.000	17.659	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	147	ASP	-1	-0.892	-0.939	19.348	-0.349	-0.349	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.036	-0.016	16.914	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.023	-0.015	11.965	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	150	PRO	0	0.003	0.012	15.022	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	151	HIS	0	-0.063	-0.042	12.432	0.153	0.153	0.000	0.000	0.000	0.000
148	A	152	HIS	0	-0.004	0.032	12.886	-0.028	-0.028	0.000	0.000	0.000	0.000
149	A	153	THR	0	-0.044	-0.019	13.804	0.152	0.152	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.014	-0.023	15.518	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.024	-0.006	18.081	0.033	0.033	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.041	-0.018	19.762	0.003	0.003	0.000	0.000	0.000	0.000
153	A	157	LEU	0	0.021	0.008	20.078	0.020	0.020	0.000	0.000	0.000	0.000
154	A	158	PHE	0	0.066	0.025	24.107	0.005	0.005	0.000	0.000	0.000	0.000
155	A	159	ASP	-1	-0.809	-0.889	27.742	-0.139	-0.139	0.000	0.000	0.000	0.000
156	A	160	THR	0	-0.001	-0.005	29.867	0.008	0.008	0.000	0.000	0.000	0.000
157	A	161	ILE	0	0.006	0.014	26.748	0.009	0.009	0.000	0.000	0.000	0.000
158	A	162	PHE	0	-0.011	-0.004	30.378	0.008	0.008	0.000	0.000	0.000	0.000
159	A	163	HIS	1	0.787	0.861	31.741	0.105	0.105	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.838	0.907	32.641	0.118	0.118	0.000	0.000	0.000	0.000
161	A	165	THR	0	-0.019	-0.017	35.025	0.001	0.001	0.000	0.000	0.000	0.000
162	A	166	ILE	0	-0.085	-0.017	37.521	0.005	0.005	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.059	0.034	40.457	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	PRO	0	0.053	0.000	43.760	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.892	-0.932	45.951	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	170	VAL	0	-0.061	-0.021	44.035	0.001	0.001	0.000	0.000	0.000	0.000
167	A	171	TYR	0	-0.037	-0.019	42.182	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	172	THR	0	-0.003	-0.014	44.460	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	173	TYR	0	-0.031	-0.031	44.854	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.016	-0.004	48.910	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.018	-0.013	49.011	0.002	0.002	0.000	0.000	0.000	0.000
172	A	176	PRO	0	-0.004	0.003	52.342	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	PRO	0	-0.002	-0.015	50.828	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	178	PRO	0	-0.012	0.003	47.179	0.002	0.002	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.918	-0.938	50.350	-0.071	-0.071	0.000	0.000	0.000	0.000
176	A	180	THR	0	-0.036	-0.036	47.053	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.948	-0.972	44.152	-0.086	-0.086	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.017	-0.010	42.980	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	183	THR	0	-0.019	-0.009	36.649	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	MET	0	-0.057	0.005	35.527	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	185	PRO	0	0.028	0.022	40.125	0.003	0.003	0.000	0.000	0.000	0.000
182	A	186	LEU	0	0.041	0.024	42.093	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	187	ARG	1	0.863	0.932	39.656	0.092	0.092	0.000	0.000	0.000	0.000
184	A	188	LYS	1	0.862	0.940	41.384	0.065	0.065	0.000	0.000	0.000	0.000
185	A	189	TYR	0	-0.052	-0.043	36.660	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.036	0.018	37.375	0.001	0.001	0.000	0.000	0.000	0.000
187	A	191	PHE	0	0.022	-0.025	33.264	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	192	HIS	0	0.035	0.046	31.051	0.010	0.010	0.000	0.000	0.000	0.000
189	A	193	GLY	0	0.009	0.008	30.783	0.005	0.005	0.000	0.000	0.000	0.000
190	A	194	LEU	0	0.028	0.000	24.056	0.004	0.004	0.000	0.000	0.000	0.000
191	A	195	SER	0	-0.014	-0.030	27.013	0.005	0.005	0.000	0.000	0.000	0.000
192	A	196	TYR	0	-0.012	-0.034	28.949	0.010	0.010	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.002	0.011	27.377	0.008	0.008	0.000	0.000	0.000	0.000
194	A	198	SER	0	0.003	0.006	24.752	0.013	0.013	0.000	0.000	0.000	0.000
195	A	199	ILE	0	0.010	0.001	27.008	0.011	0.011	0.000	0.000	0.000	0.000
196	A	200	VAL	0	-0.018	-0.005	30.346	0.009	0.009	0.000	0.000	0.000	0.000
197	A	201	GLN	0	-0.047	-0.036	25.406	0.003	0.003	0.000	0.000	0.000	0.000
198	A	202	SER	0	0.015	0.005	27.501	0.010	0.010	0.000	0.000	0.000	0.000
199	A	203	LEU	0	0.000	-0.003	28.735	0.010	0.010	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.022	-0.013	30.406	0.006	0.006	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.800	-0.888	25.317	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	206	HIS	0	-0.021	0.000	29.764	0.010	0.010	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.084	-0.049	32.095	0.006	0.006	0.000	0.000	0.000	0.000
204	A	208	LYS	1	0.845	0.933	32.134	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	209	LYS	1	0.836	0.903	33.311	0.028	0.028	0.000	0.000	0.000	0.000
206	A	210	PRO	0	0.041	0.024	31.765	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	211	SER	0	0.061	0.009	29.315	0.001	0.001	0.000	0.000	0.000	0.000
208	A	212	ASP	-1	-0.963	-0.975	32.427	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	213	GLN	0	0.005	-0.011	34.940	0.004	0.004	0.000	0.000	0.000	0.000
210	A	214	ILE	0	-0.038	-0.002	33.824	0.003	0.003	0.000	0.000	0.000	0.000
211	A	215	ASN	0	-0.040	-0.010	37.035	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	216	VAL	0	0.013	0.008	36.377	0.003	0.003	0.000	0.000	0.000	0.000
213	A	217	VAL	0	0.041	0.028	39.875	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	218	VAL	0	0.004	0.010	34.819	0.002	0.002	0.000	0.000	0.000	0.000
215	A	219	ALA	0	0.026	0.022	38.246	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	220	HIS	0	0.013	0.003	31.443	0.001	0.001	0.000	0.000	0.000	0.000
217	A	221	LEU	0	0.013	-0.006	35.830	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	222	GLY	0	0.055	0.007	34.715	0.000	0.000	0.000	0.000	0.000	0.000
219	A	223	SER	0	-0.015	0.000	33.500	0.002	0.002	0.000	0.000	0.000	0.000
220	A	224	GLY	0	0.001	-0.001	35.010	0.001	0.001	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.003	-0.002	35.672	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	SER	0	-0.022	-0.016	36.057	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	SER	0	0.022	0.003	38.526	0.003	0.003	0.000	0.000	0.000	0.000
224	A	228	CYS	0	-0.088	-0.017	37.077	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	229	CYS	0	-0.007	0.026	39.123	0.004	0.004	0.000	0.000	0.000	0.000
226	A	230	ILE	0	-0.008	-0.007	34.683	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.937	0.951	38.706	0.043	0.043	0.000	0.000	0.000	0.000
228	A	232	ASN	0	-0.001	-0.001	38.454	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	233	GLY	0	0.032	0.017	34.552	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	234	LYS	1	0.881	0.940	32.203	0.066	0.066	0.000	0.000	0.000	0.000
231	A	235	SER	0	0.036	0.026	35.540	0.004	0.004	0.000	0.000	0.000	0.000
232	A	236	ILE	0	0.040	0.007	37.284	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	237	ASP	-1	-0.770	-0.870	40.629	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	238	THR	0	-0.050	-0.019	37.884	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	239	SER	0	0.084	0.042	40.632	0.000	0.000	0.000	0.000	0.000	0.000
236	A	240	MET	0	-0.101	-0.007	36.533	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	241	GLY	0	0.068	0.035	40.567	0.001	0.001	0.000	0.000	0.000	0.000
238	A	242	LEU	0	0.004	0.023	40.064	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	243	THR	0	0.031	-0.005	38.293	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	244	PRO	0	0.001	-0.034	35.125	0.006	0.006	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.029	0.008	38.031	0.002	0.002	0.000	0.000	0.000	0.000
242	A	246	GLU	-1	-0.827	-0.893	41.301	-0.067	-0.067	0.000	0.000	0.000	0.000
243	A	247	GLY	0	0.050	0.013	42.094	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	248	LEU	0	-0.065	-0.017	40.907	0.003	0.003	0.000	0.000	0.000	0.000
245	A	249	LEU	0	0.020	0.029	42.583	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	250	GLY	0	0.014	-0.018	40.166	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	251	GLY	0	-0.011	-0.008	39.205	0.003	0.003	0.000	0.000	0.000	0.000
248	A	252	THR	0	-0.072	-0.048	39.583	0.002	0.002	0.000	0.000	0.000	0.000
249	A	253	ARG	1	0.865	0.960	35.503	0.093	0.093	0.000	0.000	0.000	0.000
250	A	254	SER	0	0.050	-0.002	42.437	0.002	0.002	0.000	0.000	0.000	0.000
251	A	255	GLY	0	0.014	0.026	44.155	0.003	0.003	0.000	0.000	0.000	0.000
252	A	256	THR	0	-0.019	-0.022	45.052	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	257	ILE	0	-0.034	-0.005	47.795	0.003	0.003	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.816	-0.881	51.013	-0.049	-0.049	0.000	0.000	0.000	0.000
255	A	259	PRO	0	0.016	-0.005	51.309	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	260	THR	0	-0.024	-0.042	52.367	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	261	ALA	0	0.006	0.005	53.235	0.001	0.001	0.000	0.000	0.000	0.000
258	A	262	ILE	0	-0.016	-0.014	49.607	0.001	0.001	0.000	0.000	0.000	0.000
259	A	263	PHE	0	-0.012	-0.017	52.396	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	264	HIS	0	-0.013	0.008	55.535	0.001	0.001	0.000	0.000	0.000	0.000
261	A	265	HIS	0	-0.107	-0.038	51.537	0.001	0.001	0.000	0.000	0.000	0.000
262	A	266	THR	0	-0.035	-0.028	51.511	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	267	GLU	-1	-0.861	-0.909	54.604	-0.050	-0.050	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.897	-0.954	54.212	-0.057	-0.057	0.000	0.000	0.000	0.000
265	A	269	ALA	0	-0.020	-0.015	51.512	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	270	ALA	0	0.014	-0.007	49.792	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	271	SER	0	0.006	0.008	49.326	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	272	ASP	-1	-0.836	-0.908	45.524	-0.087	-0.087	0.000	0.000	0.000	0.000
269	A	273	ALA	0	-0.041	-0.039	43.925	0.003	0.003	0.000	0.000	0.000	0.000
270	A	274	ASN	0	-0.068	-0.028	44.342	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	VAL	0	-0.002	0.008	40.937	0.001	0.001	0.000	0.000	0.000	0.000
272	A	276	GLY	0	-0.048	-0.028	38.011	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	277	ASP	-1	-0.807	-0.900	34.349	-0.144	-0.144	0.000	0.000	0.000	0.000
274	A	278	PHE	0	-0.056	-0.017	35.035	0.002	0.002	0.000	0.000	0.000	0.000
275	A	279	THR	0	0.055	0.017	38.252	0.002	0.002	0.000	0.000	0.000	0.000
276	A	280	VAL	0	-0.036	-0.028	40.385	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	281	SER	0	0.021	-0.006	42.457	0.004	0.004	0.000	0.000	0.000	0.000
278	A	282	LYS	1	0.914	0.939	45.020	0.060	0.060	0.000	0.000	0.000	0.000
279	A	283	ALA	0	0.026	0.015	46.829	0.000	0.000	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.845	-0.885	41.819	-0.094	-0.094	0.000	0.000	0.000	0.000
281	A	285	ILE	0	0.013	0.009	40.817	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	286	ILE	0	0.012	0.006	43.401	0.000	0.000	0.000	0.000	0.000	0.000
283	A	287	LEU	0	0.032	0.030	45.136	0.001	0.001	0.000	0.000	0.000	0.000
284	A	288	ASN	0	-0.028	-0.031	39.574	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	289	LYS	1	0.914	0.962	35.659	0.105	0.105	0.000	0.000	0.000	0.000
286	A	290	ASN	0	-0.019	-0.009	41.539	0.001	0.001	0.000	0.000	0.000	0.000
287	A	291	SER	0	0.051	0.021	44.279	0.005	0.005	0.000	0.000	0.000	0.000
288	A	292	GLY	0	0.002	0.004	44.000	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	293	PHE	0	-0.017	-0.027	40.428	0.002	0.002	0.000	0.000	0.000	0.000
290	A	294	LYS	1	0.894	0.955	42.350	0.071	0.071	0.000	0.000	0.000	0.000
291	A	295	ALA	0	-0.031	-0.009	44.980	0.002	0.002	0.000	0.000	0.000	0.000
292	A	296	LEU	0	-0.024	-0.003	47.943	0.002	0.002	0.000	0.000	0.000	0.000
293	A	297	ALA	0	0.042	0.008	46.730	0.003	0.003	0.000	0.000	0.000	0.000
294	A	298	GLY	0	-0.022	0.009	47.613	0.002	0.002	0.000	0.000	0.000	0.000
295	A	299	THR	0	0.003	0.005	42.852	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	300	THR	0	-0.030	-0.022	38.579	0.001	0.001	0.000	0.000	0.000	0.000
297	A	301	ASN	0	-0.008	-0.003	38.593	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	302	PHE	0	0.096	0.024	39.826	0.003	0.003	0.000	0.000	0.000	0.000
299	A	303	GLY	0	0.046	0.030	40.089	0.003	0.003	0.000	0.000	0.000	0.000
300	A	304	HIS	0	-0.023	-0.011	41.231	0.001	0.001	0.000	0.000	0.000	0.000
301	A	305	ILE	0	0.009	0.005	43.511	0.002	0.002	0.000	0.000	0.000	0.000
302	A	306	ILE	0	0.015	-0.007	42.413	0.002	0.002	0.000	0.000	0.000	0.000
303	A	307	GLN	0	-0.029	-0.010	42.664	0.004	0.004	0.000	0.000	0.000	0.000
304	A	308	ASN	0	0.010	0.008	46.824	0.003	0.003	0.000	0.000	0.000	0.000
305	A	309	LEU	0	0.002	0.004	48.590	0.000	0.000	0.000	0.000	0.000	0.000
306	A	310	ASP	-1	-0.794	-0.851	50.892	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	311	PRO	0	-0.006	-0.011	52.643	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	312	SER	0	-0.060	-0.053	53.924	0.000	0.000	0.000	0.000	0.000	0.000
309	A	313	LYS	1	0.798	0.883	49.097	0.023	0.023	0.000	0.000	0.000	0.000
310	A	314	CYS	0	-0.070	-0.020	50.584	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	315	SER	0	0.015	-0.001	52.782	0.001	0.001	0.000	0.000	0.000	0.000
312	A	316	GLU	-1	-0.885	-0.950	55.407	-0.024	-0.024	0.000	0.000	0.000	0.000
313	A	317	GLU	-1	-0.829	-0.909	56.049	-0.030	-0.030	0.000	0.000	0.000	0.000
314	A	318	ASP	-1	-0.876	-0.938	51.171	-0.039	-0.039	0.000	0.000	0.000	0.000
315	A	319	HIS	0	-0.029	-0.022	51.981	0.000	0.000	0.000	0.000	0.000	0.000
316	A	320	GLU	-1	-0.831	-0.903	53.785	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.842	0.915	50.513	0.040	0.040	0.000	0.000	0.000	0.000
318	A	322	ALA	0	-0.032	0.009	49.513	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	323	LYS	1	0.827	0.901	50.340	0.026	0.026	0.000	0.000	0.000	0.000
320	A	324	LEU	0	-0.007	0.014	52.623	0.000	0.000	0.000	0.000	0.000	0.000
321	A	325	THR	0	-0.012	-0.033	46.786	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	326	TYR	0	-0.062	-0.049	46.328	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	327	ALA	0	0.019	0.008	48.717	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	328	VAL	0	-0.007	-0.003	49.075	0.000	0.000	0.000	0.000	0.000	0.000
325	A	329	PHE	0	-0.024	-0.018	40.829	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	330	LEU	0	0.017	0.008	46.688	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	331	ASP	-1	-0.832	-0.897	48.173	-0.039	-0.039	0.000	0.000	0.000	0.000
328	A	332	ARG	1	0.885	0.930	47.191	0.044	0.044	0.000	0.000	0.000	0.000
329	A	333	LEU	0	-0.010	-0.011	42.722	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	334	LEU	0	-0.011	-0.018	45.955	0.000	0.000	0.000	0.000	0.000	0.000
331	A	335	ASN	0	-0.032	-0.014	48.704	0.001	0.001	0.000	0.000	0.000	0.000
332	A	336	PHE	0	0.006	-0.002	44.467	0.000	0.000	0.000	0.000	0.000	0.000
333	A	337	VAL	0	0.015	0.014	43.905	0.000	0.000	0.000	0.000	0.000	0.000
334	A	338	ALA	0	0.014	0.013	46.132	0.001	0.001	0.000	0.000	0.000	0.000
335	A	339	GLN	0	-0.027	-0.015	47.559	0.000	0.000	0.000	0.000	0.000	0.000
336	A	340	TYR	0	-0.043	-0.046	42.471	0.000	0.000	0.000	0.000	0.000	0.000
337	A	341	LEU	0	0.048	0.014	45.449	0.001	0.001	0.000	0.000	0.000	0.000
338	A	342	PHE	0	-0.018	0.005	47.298	0.002	0.002	0.000	0.000	0.000	0.000
339	A	343	LYS	1	0.877	0.916	45.506	0.052	0.052	0.000	0.000	0.000	0.000
340	A	344	LEU	0	-0.029	-0.011	42.344	0.001	0.001	0.000	0.000	0.000	0.000
341	A	345	LEU	0	-0.004	-0.012	46.525	0.002	0.002	0.000	0.000	0.000	0.000
342	A	346	SER	0	-0.103	-0.027	49.723	0.002	0.002	0.000	0.000	0.000	0.000
343	A	347	GLU	-1	-0.894	-0.930	46.890	-0.038	-0.038	0.000	0.000	0.000	0.000
344	A	348	VAL	0	-0.052	-0.027	45.198	0.002	0.002	0.000	0.000	0.000	0.000
345	A	349	PRO	0	0.031	0.021	48.601	0.000	0.000	0.000	0.000	0.000	0.000
346	A	350	ILE	0	0.038	0.004	48.008	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	351	GLU	-1	-0.826	-0.917	46.951	-0.016	-0.016	0.000	0.000	0.000	0.000
348	A	352	SER	0	-0.085	-0.038	45.189	0.001	0.001	0.000	0.000	0.000	0.000
349	A	353	ILE	0	-0.049	-0.009	42.975	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	354	ASP	-1	-0.837	-0.920	38.638	-0.025	-0.025	0.000	0.000	0.000	0.000
351	A	355	GLY	0	0.016	0.015	40.555	0.002	0.002	0.000	0.000	0.000	0.000
352	A	356	LEU	0	-0.040	-0.012	41.477	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	357	VAL	0	0.003	-0.008	34.852	0.002	0.002	0.000	0.000	0.000	0.000
354	A	358	PHE	0	0.002	0.000	37.695	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	359	SER	0	0.059	0.028	32.414	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	360	GLY	0	0.083	0.054	32.051	0.000	0.000	0.000	0.000	0.000	0.000
357	A	361	GLY	0	0.003	-0.005	32.750	0.005	0.005	0.000	0.000	0.000	0.000
358	A	362	ILE	0	-0.013	-0.028	33.449	0.005	0.005	0.000	0.000	0.000	0.000
359	A	363	GLY	0	0.017	0.021	36.312	0.005	0.005	0.000	0.000	0.000	0.000
360	A	364	GLU	-1	-0.861	-0.945	30.757	-0.064	-0.064	0.000	0.000	0.000	0.000
361	A	365	LYS	1	0.839	0.935	31.802	0.066	0.066	0.000	0.000	0.000	0.000
362	A	366	GLY	0	0.013	0.020	37.218	0.003	0.003	0.000	0.000	0.000	0.000
363	A	367	ALA	0	0.020	0.014	40.603	0.000	0.000	0.000	0.000	0.000	0.000
364	A	368	GLU	-1	-0.814	-0.903	42.395	-0.022	-0.022	0.000	0.000	0.000	0.000
365	A	369	LEU	0	0.015	0.012	42.055	0.000	0.000	0.000	0.000	0.000	0.000
366	A	370	ARG	1	0.787	0.883	37.864	0.034	0.034	0.000	0.000	0.000	0.000
367	A	371	ARG	1	0.820	0.885	43.872	0.020	0.020	0.000	0.000	0.000	0.000
368	A	372	ASP	-1	-0.790	-0.900	47.027	-0.027	-0.027	0.000	0.000	0.000	0.000
369	A	373	VAL	0	-0.015	-0.017	45.109	0.000	0.000	0.000	0.000	0.000	0.000
370	A	374	LEU	0	0.006	-0.005	44.041	0.001	0.001	0.000	0.000	0.000	0.000
371	A	375	LYS	1	0.834	0.912	48.208	0.019	0.019	0.000	0.000	0.000	0.000
372	A	376	LYS	1	0.854	0.946	51.029	0.029	0.029	0.000	0.000	0.000	0.000
373	A	377	LEU	0	-0.017	-0.004	47.486	0.000	0.000	0.000	0.000	0.000	0.000
374	A	378	ALA	0	0.048	0.027	51.643	0.001	0.001	0.000	0.000	0.000	0.000
375	A	379	TRP	0	-0.039	-0.019	53.860	0.002	0.002	0.000	0.000	0.000	0.000
376	A	380	LEU	0	-0.026	-0.008	50.449	0.001	0.001	0.000	0.000	0.000	0.000
377	A	381	GLY	0	-0.009	-0.011	52.570	0.001	0.001	0.000	0.000	0.000	0.000
378	A	382	ALA	0	-0.032	0.001	48.435	0.001	0.001	0.000	0.000	0.000	0.000
379	A	383	GLU	-1	-0.839	-0.909	49.126	-0.009	-0.009	0.000	0.000	0.000	0.000
380	A	384	VAL	0	-0.038	-0.029	45.964	0.000	0.000	0.000	0.000	0.000	0.000
381	A	385	ASP	-1	-0.870	-0.932	44.861	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	386	GLU	-1	-0.753	-0.863	45.354	-0.018	-0.018	0.000	0.000	0.000	0.000
383	A	387	GLU	-1	-0.839	-0.915	45.112	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	388	ALA	0	0.006	0.030	41.467	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	389	ASN	0	-0.044	-0.039	40.781	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	390	ASN	0	-0.053	-0.044	41.499	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	391	SER	0	-0.039	-0.013	40.610	0.000	0.000	0.000	0.000	0.000	0.000
388	A	392	ASN	0	-0.020	-0.026	35.879	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	393	SER	0	-0.012	-0.010	35.462	0.001	0.001	0.000	0.000	0.000	0.000
390	A	394	GLY	0	0.041	0.017	32.414	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	395	GLY	0	0.014	0.010	30.723	0.002	0.002	0.000	0.000	0.000	0.000
392	A	396	ALA	0	0.053	0.031	27.471	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	397	VAL	0	-0.043	-0.019	29.596	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	398	LYS	1	0.860	0.964	32.638	0.020	0.020	0.000	0.000	0.000	0.000
395	A	399	CYS	0	-0.007	0.002	35.913	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	400	ILE	0	-0.018	-0.010	39.429	0.001	0.001	0.000	0.000	0.000	0.000
397	A	401	THR	0	-0.016	-0.006	42.028	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	402	LYS	1	0.877	0.915	44.817	0.011	0.011	0.000	0.000	0.000	0.000
399	A	403	GLU	-1	-0.939	-0.973	46.295	0.000	0.000	0.000	0.000	0.000	0.000
400	A	404	GLY	0	-0.010	0.000	47.326	0.000	0.000	0.000	0.000	0.000	0.000
401	A	405	SER	0	-0.058	-0.023	47.194	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	406	LYS	1	0.888	0.932	48.257	0.015	0.015	0.000	0.000	0.000	0.000
403	A	407	LEU	0	-0.004	0.009	45.172	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	408	LYS	1	0.959	1.004	40.404	0.019	0.019	0.000	0.000	0.000	0.000
405	A	409	GLY	0	0.033	0.020	41.978	-0.003	-0.003	0.000	0.000	0.000	0.000
406	A	410	TRP	0	-0.012	-0.035	36.655	0.004	0.004	0.000	0.000	0.000	0.000
407	A	411	VAL	0	-0.021	-0.001	34.325	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	412	VAL	0	-0.019	-0.022	30.620	0.004	0.004	0.000	0.000	0.000	0.000
409	A	413	GLU	-1	-0.924	-0.960	27.950	-0.047	-0.047	0.000	0.000	0.000	0.000
410	A	414	THR	0	-0.049	-0.021	27.460	0.000	0.000	0.000	0.000	0.000	0.000
411	A	415	ASP	-1	-0.759	-0.870	20.820	-0.151	-0.151	0.000	0.000	0.000	0.000
412	A	416	GLU	-1	-0.839	-0.908	23.003	-0.159	-0.159	0.000	0.000	0.000	0.000
413	A	417	GLU	-1	-0.813	-0.907	18.259	-0.205	-0.205	0.000	0.000	0.000	0.000
414	A	418	GLY	0	0.039	0.022	18.202	-0.034	-0.034	0.000	0.000	0.000	0.000
415	A	419	TRP	0	-0.019	-0.023	19.000	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	420	MET	0	-0.065	-0.026	19.252	0.000	0.000	0.000	0.000	0.000	0.000
417	A	421	ALA	0	0.043	0.030	14.806	-0.030	-0.030	0.000	0.000	0.000	0.000
418	A	422	ARG	1	0.860	0.935	16.254	0.078	0.078	0.000	0.000	0.000	0.000
419	A	423	MET	0	-0.016	-0.012	18.565	0.007	0.007	0.000	0.000	0.000	0.000
420	A	424	ALA	0	0.037	0.015	15.617	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	425	LYS	1	0.902	0.970	13.816	0.081	0.081	0.000	0.000	0.000	0.000
422	A	426	GLU	-1	-0.901	-0.941	15.996	-0.155	-0.155	0.000	0.000	0.000	0.000
423	A	427	GLU	-1	-0.870	-0.917	18.592	-0.280	-0.280	0.000	0.000	0.000	0.000
424	A	428	PHE	0	-0.074	-0.059	14.462	-0.015	-0.015	0.000	0.000	0.000	0.000
425	A	429	GLY	0	0.089	0.056	15.349	-0.029	-0.029	0.000	0.000	0.000	0.000
426	A	430	PHE	0	-0.064	-0.041	10.510	0.029	0.029	0.000	0.000	0.000	0.000
427	A	431	LEU	0	-0.041	-0.024	15.677	0.046	0.046	0.000	0.000	0.000	0.000
428	A	432	GLU	-1	-0.881	-0.913	18.730	-0.144	-0.144	0.000	0.000	0.000	0.000
429	A	433	HIS	0	-0.083	-0.054	18.409	0.028	0.028	0.000	0.000	0.000	0.000
430	A	434	HIS	0	-0.056	-0.029	22.053	0.021	0.021	0.000	0.000	0.000	0.000
431	A	435	HIS	0	0.000	0.008	24.155	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:5:ALA)