FMO DATABASE

FMODB ID: 98NM2

Calculation Name: 1ZZG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZZG

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLL6

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	415
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7231475.341929
FMO2-HF: Nuclear repulsion	7072629.870695
FMO2-HF: Total energy	-158845.471234
FMO2-MP2: Total energy	-159318.641074

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-12.62	-7.085	14.238	-7.823	-11.946	-0.026

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.005

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	3	ARG	1	0.871	0.920	2.656	-3.719	0.310	1.188	-2.465	-2.752	-0.016
4	A	4	LEU	0	-0.014	0.000	4.687	0.964	1.088	-0.001	-0.014	-0.108	0.000
5	A	5	ASP	-1	-0.801	-0.873	7.522	-1.445	-1.445	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.064	0.005	10.721	0.123	0.123	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.789	0.890	12.993	1.289	1.289	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.036	0.024	15.904	0.085	0.085	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.051	-0.022	15.937	0.077	0.077	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.046	0.008	17.437	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.001	0.003	19.358	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.002	-0.002	11.677	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.052	0.020	14.744	0.017	0.017	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.837	-0.902	16.129	-0.298	-0.298	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.036	0.021	18.336	0.040	0.040	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.005	0.004	11.848	0.040	0.040	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.006	-0.005	16.372	0.060	0.060	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.843	0.912	18.118	0.343	0.343	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.087	-0.056	18.914	0.062	0.062	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.061	0.038	17.028	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.009	-0.015	18.048	0.021	0.021	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.021	0.002	20.815	0.023	0.023	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.014	0.002	14.630	0.016	0.016	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.817	-0.899	14.763	-0.089	-0.089	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.792	-0.845	17.859	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.024	-0.006	18.616	0.025	0.025	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.820	0.860	11.094	0.068	0.068	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.842	0.895	17.600	0.045	0.045	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.796	0.874	20.324	0.097	0.097	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	0.009	17.203	0.015	0.015	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.001	-0.015	16.031	0.029	0.029	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.060	-0.024	20.271	0.022	0.022	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.792	0.879	23.469	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.867	0.936	18.525	-0.303	-0.303	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.026	0.002	23.924	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.918	-0.963	26.745	0.080	0.080	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.043	-0.024	28.728	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.025	-0.017	30.129	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.013	0.004	25.664	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.112	-0.053	25.710	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.065	0.018	21.120	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.027	0.008	21.157	0.033	0.033	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.009	-0.012	15.627	0.040	0.040	0.000	0.000	0.000	0.000
44	A	44	MET	0	-0.032	0.005	16.681	0.049	0.049	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.793	-0.903	16.757	0.443	0.443	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.040	-0.002	17.908	0.025	0.025	0.000	0.000	0.000	0.000
47	A	47	PRO	0	-0.020	-0.014	13.457	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.826	-0.887	14.971	1.102	1.102	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.810	-0.844	17.849	0.320	0.320	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.062	-0.053	18.024	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.964	-0.979	20.566	0.287	0.287	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.004	-0.048	22.646	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.011	0.006	17.529	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.933	0.973	21.217	-0.501	-0.501	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.824	-0.891	23.852	0.172	0.172	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.033	-0.018	22.811	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.813	0.888	17.515	-0.473	-0.473	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.817	0.873	24.649	-0.308	-0.308	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.030	0.014	28.152	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.917	0.967	25.416	-0.155	-0.155	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.816	-0.877	25.533	0.247	0.247	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.018	0.013	29.219	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.048	-0.035	31.357	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.023	0.003	31.121	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	TRP	0	-0.053	-0.028	32.175	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.060	-0.017	30.667	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.742	-0.842	31.297	0.038	0.038	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.796	-0.849	31.412	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.029	0.012	27.342	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.026	-0.021	29.882	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.008	0.010	25.794	0.009	0.009	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.034	-0.003	29.930	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.031	0.000	29.729	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.028	0.010	29.533	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.036	0.026	27.452	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.043	0.020	24.420	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.079	-0.044	24.237	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.021	-0.013	25.692	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.014	0.006	22.253	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.030	0.029	19.212	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.011	-0.025	19.169	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.830	0.918	20.770	0.087	0.087	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.023	-0.010	17.098	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.022	-0.013	14.386	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.797	-0.882	17.091	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.009	0.002	19.688	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.018	-0.003	14.607	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.059	-0.044	11.245	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.053	-0.019	16.892	0.059	0.059	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.887	-0.947	17.212	0.055	0.055	0.000	0.000	0.000	0.000
91	A	91	SER	0	-0.110	-0.072	21.271	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.037	0.027	24.662	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.091	-0.040	26.352	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.776	0.853	26.851	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.032	0.023	24.743	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	HIS	1	0.769	0.861	28.147	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.001	-0.041	23.991	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.015	-0.004	29.999	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.827	-0.904	28.949	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	100	HIS	0	0.010	0.003	31.713	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.023	-0.023	35.117	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.910	-0.939	38.360	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.020	-0.011	40.025	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.866	-0.937	42.408	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.008	0.000	37.020	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.008	0.005	37.678	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.013	-0.006	39.461	0.006	0.006	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.960	0.976	38.548	0.045	0.045	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.012	0.024	34.847	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.028	-0.012	38.839	0.005	0.005	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.912	0.956	41.778	0.020	0.020	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.058	-0.037	39.356	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.030	0.008	35.474	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.781	-0.894	38.768	0.030	0.030	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.010	-0.001	39.064	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.941	0.958	39.516	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.852	0.925	36.196	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.006	-0.015	34.978	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.037	-0.004	30.413	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.024	-0.019	32.836	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.065	0.025	27.460	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.012	0.008	31.296	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.037	0.012	26.887	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.022	-0.032	30.350	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.861	0.978	28.000	-0.073	-0.073	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.016	-0.003	30.688	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.058	0.027	33.888	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.014	-0.026	35.558	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.037	-0.001	33.322	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.046	0.016	36.230	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.826	-0.926	35.253	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.028	0.011	32.941	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.024	-0.003	35.878	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.011	0.004	39.225	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.046	0.016	37.636	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.005	-0.005	37.111	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.013	0.000	38.953	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.017	-0.010	41.431	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.057	0.011	37.542	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.017	0.011	40.821	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.928	0.969	42.572	-0.007	-0.007	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.010	-0.010	38.996	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.032	0.012	38.573	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.924	0.964	43.015	-0.033	-0.033	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.053	-0.021	46.252	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.053	-0.027	44.854	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.019	0.000	40.971	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.004	0.020	45.561	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.857	-0.951	46.719	0.050	0.050	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.903	-0.933	42.250	0.067	0.067	0.000	0.000	0.000	0.000
151	A	151	TRP	0	-0.022	-0.019	41.448	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.833	0.910	40.490	-0.054	-0.054	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.932	0.977	36.098	-0.090	-0.090	0.000	0.000	0.000	0.000
154	A	154	HIS	1	0.775	0.883	36.583	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.015	0.005	35.509	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.038	-0.002	30.877	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.006	32.898	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.012	0.019	26.607	0.019	0.019	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.009	-0.038	30.047	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.789	-0.888	30.961	0.105	0.105	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.032	-0.020	30.477	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.868	0.920	33.170	-0.090	-0.090	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.887	-0.919	35.671	0.063	0.063	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.047	0.018	36.422	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PRO	0	-0.047	-0.039	38.356	0.004	0.004	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.004	0.004	34.199	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.855	0.946	32.804	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.044	0.021	37.364	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.047	-0.032	39.504	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.028	0.006	37.061	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.849	-0.919	37.984	0.094	0.094	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.778	0.893	41.003	-0.045	-0.045	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.829	-0.924	42.185	0.046	0.046	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.010	0.030	41.256	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.065	-0.029	37.402	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.837	0.924	30.200	-0.154	-0.154	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.017	-0.016	32.762	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	PHE	0	-0.009	-0.018	27.228	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.033	0.005	28.377	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.014	0.014	25.540	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.046	0.005	24.028	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.972	0.968	27.170	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.780	-0.895	26.031	0.084	0.084	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.006	0.019	22.395	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.056	0.019	24.602	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.029	-0.003	24.266	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.761	0.856	23.009	0.087	0.087	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.018	0.001	19.276	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.038	-0.037	20.313	0.043	0.043	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.050	0.029	17.325	0.022	0.022	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.025	0.015	13.565	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.002	0.006	17.664	0.041	0.041	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.040	-0.008	21.043	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.038	-0.013	22.800	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.028	0.023	19.730	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.003	-0.007	17.196	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.010	-0.002	20.468	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	PRO	0	-0.026	-0.012	22.283	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.060	0.022	16.229	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.003	0.010	20.457	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.050	-0.036	22.230	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.025	0.037	20.692	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.035	-0.001	21.475	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.047	0.040	16.208	0.018	0.018	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.869	-0.950	13.805	0.702	0.702	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.022	-0.022	14.001	0.055	0.055	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.797	-0.898	14.585	0.655	0.655	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.042	0.027	10.136	0.159	0.159	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.022	-0.003	9.746	0.179	0.179	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.015	-0.011	10.791	0.046	0.046	0.000	0.000	0.000	0.000
211	A	211	MET	0	-0.022	-0.008	9.507	0.033	0.033	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.041	0.023	6.637	0.482	0.482	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.023	-0.010	7.504	0.089	0.089	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.857	0.896	10.284	-1.317	-1.317	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.810	0.896	5.192	-4.693	-4.693	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.011	0.013	7.106	-0.100	-0.100	0.000	0.000	0.000	0.000
217	A	217	ASN	0	0.016	0.017	8.189	-0.402	-0.402	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.798	-0.878	7.324	3.001	3.001	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.048	-0.029	3.743	-0.629	-0.431	0.003	-0.040	-0.161	0.000
220	A	220	ALA	0	-0.013	0.009	6.475	-0.366	-0.366	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.031	-0.019	9.937	-0.135	-0.135	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.001	0.033	7.167	0.011	0.011	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.054	0.031	8.559	-0.127	-0.127	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.052	0.028	9.039	-0.137	-0.137	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.860	-0.935	9.396	-1.161	-1.161	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.884	-0.955	4.991	-0.330	-0.330	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.084	-0.035	4.915	-0.312	-0.262	-0.001	0.000	-0.049	0.000
228	A	228	LEU	0	0.021	-0.007	2.462	-0.319	0.184	0.360	-0.159	-0.704	0.000
229	A	229	PRO	0	0.016	0.001	6.932	0.055	0.055	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.032	0.013	10.075	0.046	0.046	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.772	0.900	8.082	1.371	1.371	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.006	-0.036	9.779	0.026	0.026	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.012	0.022	12.375	0.080	0.080	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.011	0.006	14.605	0.058	0.058	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.015	0.000	12.884	0.052	0.052	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.037	0.015	15.787	0.053	0.053	0.000	0.000	0.000	0.000
237	A	237	HIS	0	0.012	0.009	18.477	0.051	0.051	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.065	-0.034	18.435	0.038	0.038	0.000	0.000	0.000	0.000
239	A	239	HIS	0	-0.029	-0.023	19.516	0.021	0.021	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.946	0.996	22.988	0.220	0.220	0.000	0.000	0.000	0.000
241	A	241	HIS	0	-0.019	-0.004	24.474	0.021	0.021	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.054	-0.012	24.198	0.015	0.015	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.010	0.006	26.492	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.006	0.002	25.294	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.030	-0.017	17.472	-0.034	-0.034	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.003	0.008	21.818	0.021	0.021	0.000	0.000	0.000	0.000
247	A	247	PHE	0	0.012	0.010	14.364	-0.069	-0.069	0.000	0.000	0.000	0.000
248	A	248	MET	0	-0.010	-0.010	18.366	0.051	0.051	0.000	0.000	0.000	0.000
249	A	249	VAL	0	0.006	-0.001	14.006	-0.114	-0.114	0.000	0.000	0.000	0.000
250	A	250	TYR	0	0.001	0.003	15.342	0.089	0.089	0.000	0.000	0.000	0.000
251	A	251	SER	0	0.013	-0.014	14.365	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.769	-0.848	16.574	-0.263	-0.263	0.000	0.000	0.000	0.000
253	A	253	ARG	1	0.881	0.939	12.992	0.224	0.224	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.000	0.000	11.551	0.027	0.027	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.026	-0.002	16.263	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	256	HIS	0	0.011	0.000	19.269	0.012	0.012	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.017	-0.005	13.096	0.026	0.026	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.022	0.006	17.424	0.011	0.011	0.000	0.000	0.000	0.000
259	A	259	SER	0	0.023	0.007	19.421	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	TRP	0	-0.014	-0.004	15.004	0.014	0.014	0.000	0.000	0.000	0.000
261	A	261	PHE	0	0.034	0.014	16.987	0.017	0.017	0.000	0.000	0.000	0.000
262	A	262	VAL	0	0.037	0.025	19.225	0.013	0.013	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.065	-0.040	22.827	0.022	0.022	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.049	-0.022	17.440	0.022	0.022	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.029	0.018	20.374	0.001	0.001	0.000	0.000	0.000	0.000
266	A	266	ASP	-1	-0.796	-0.909	21.921	-0.213	-0.213	0.000	0.000	0.000	0.000
267	A	267	GLU	-1	-0.909	-0.930	25.698	-0.059	-0.059	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.057	-0.045	22.768	0.033	0.033	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.012	-0.015	20.590	0.018	0.018	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.010	0.042	25.218	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.722	0.864	27.654	0.108	0.108	0.000	0.000	0.000	0.000
272	A	272	VAL	0	-0.031	-0.011	30.476	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	ASP	-1	-0.791	-0.900	30.171	-0.107	-0.107	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.853	0.908	26.929	0.080	0.080	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.071	-0.027	31.456	0.015	0.015	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.040	-0.009	35.104	0.001	0.001	0.000	0.000	0.000	0.000
277	A	277	GLN	0	-0.063	-0.038	33.376	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	ARG	1	0.914	0.959	33.133	0.105	0.105	0.000	0.000	0.000	0.000
279	A	279	VAL	0	-0.011	-0.005	28.131	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	280	GLY	0	0.030	0.011	26.167	0.009	0.009	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.031	-0.005	23.000	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.013	-0.014	25.701	0.013	0.013	0.000	0.000	0.000	0.000
283	A	283	ALA	0	-0.010	0.005	22.599	-0.026	-0.026	0.000	0.000	0.000	0.000
284	A	284	VAL	0	-0.022	-0.013	23.703	0.031	0.031	0.000	0.000	0.000	0.000
285	A	285	PRO	0	-0.016	-0.006	22.026	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	286	ALA	0	0.019	0.010	21.298	0.022	0.022	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.046	-0.022	19.240	-0.038	-0.038	0.000	0.000	0.000	0.000
288	A	288	GLY	0	0.021	0.023	19.402	0.024	0.024	0.000	0.000	0.000	0.000
289	A	289	PRO	0	0.060	0.003	19.811	-0.015	-0.015	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.849	0.894	22.568	0.312	0.312	0.000	0.000	0.000	0.000
291	A	291	ASP	-1	-0.768	-0.875	23.897	-0.314	-0.314	0.000	0.000	0.000	0.000
292	A	292	GLN	0	-0.031	-0.027	22.711	-0.041	-0.041	0.000	0.000	0.000	0.000
293	A	293	HIS	0	-0.057	-0.028	26.493	0.030	0.030	0.000	0.000	0.000	0.000
294	A	294	ALA	0	-0.037	-0.019	28.605	0.021	0.021	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.062	-0.045	25.745	0.013	0.013	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.016	0.012	24.895	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	GLN	0	-0.005	0.003	27.640	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.014	-0.010	30.498	0.007	0.007	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.040	-0.038	24.494	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ARG	1	0.783	0.869	27.337	0.339	0.339	0.000	0.000	0.000	0.000
301	A	301	GLU	-1	-0.870	-0.921	29.475	-0.233	-0.233	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.034	-0.001	31.817	0.019	0.019	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.047	-0.034	31.903	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.006	0.022	28.000	-0.013	-0.013	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.880	-0.942	28.485	-0.273	-0.273	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.867	0.920	24.689	0.313	0.313	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.011	0.024	17.886	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.043	-0.025	19.870	0.015	0.015	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.008	0.015	14.840	-0.060	-0.060	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.027	0.007	15.416	0.073	0.073	0.000	0.000	0.000	0.000
311	A	311	VAL	0	-0.032	-0.012	10.773	-0.202	-0.202	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.006	-0.011	11.564	0.219	0.219	0.000	0.000	0.000	0.000
313	A	313	PRO	0	-0.004	0.017	9.292	-0.411	-0.411	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.815	-0.917	7.138	-2.419	-2.419	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.008	0.008	9.350	0.184	0.184	0.000	0.000	0.000	0.000
316	A	316	PRO	0	-0.035	0.004	10.927	-0.042	-0.042	0.000	0.000	0.000	0.000
317	A	317	LEU	0	-0.044	-0.034	10.994	0.034	0.034	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.923	-0.972	13.971	0.026	0.026	0.000	0.000	0.000	0.000
319	A	319	ASP	-1	-0.813	-0.877	17.549	-0.365	-0.365	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.013	-0.016	19.021	0.039	0.039	0.000	0.000	0.000	0.000
321	A	321	GLU	-1	-0.928	-0.958	22.663	-0.171	-0.171	0.000	0.000	0.000	0.000
322	A	322	ILE	0	-0.038	-0.024	24.754	0.013	0.013	0.000	0.000	0.000	0.000
323	A	323	PRO	0	-0.009	-0.002	27.319	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.933	-0.985	30.745	-0.114	-0.114	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.048	-0.034	33.706	0.008	0.008	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.957	-0.972	36.446	-0.077	-0.077	0.000	0.000	0.000	0.000
327	A	327	GLY	0	-0.010	-0.005	40.098	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	LEU	0	-0.043	-0.024	35.370	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.780	-0.913	36.862	-0.119	-0.119	0.000	0.000	0.000	0.000
330	A	330	ALA	0	-0.072	-0.019	37.085	-0.008	-0.008	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.001	-0.008	32.739	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	332	SER	0	0.028	-0.001	32.316	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	333	TYR	0	-0.074	-0.032	28.768	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.018	-0.020	26.759	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	335	PHE	0	0.040	0.048	27.753	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	336	GLY	0	-0.017	0.010	27.965	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.868	0.950	23.815	0.231	0.231	0.000	0.000	0.000	0.000
338	A	338	THR	0	0.014	-0.021	19.218	0.009	0.009	0.000	0.000	0.000	0.000
339	A	339	LEU	0	0.021	0.000	21.389	-0.030	-0.030	0.000	0.000	0.000	0.000
340	A	340	PHE	0	-0.010	-0.004	12.191	-0.027	-0.027	0.000	0.000	0.000	0.000
341	A	341	GLN	0	0.002	0.008	17.543	-0.051	-0.051	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.007	0.003	19.106	-0.035	-0.035	0.000	0.000	0.000	0.000
343	A	343	LEU	0	0.003	0.006	16.085	-0.024	-0.024	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.793	0.880	11.665	1.325	1.325	0.000	0.000	0.000	0.000
345	A	345	ALA	0	-0.009	0.002	16.738	-0.049	-0.049	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.834	-0.919	19.932	-0.397	-0.397	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.008	0.006	16.392	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.803	-0.907	14.222	-1.234	-1.234	0.000	0.000	0.000	0.000
349	A	349	ALA	0	0.015	0.018	18.180	0.018	0.018	0.000	0.000	0.000	0.000
350	A	350	THR	0	0.007	-0.011	21.079	0.049	0.049	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.093	-0.056	14.209	0.040	0.040	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.938	-0.974	19.314	-0.541	-0.541	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.021	0.014	21.381	0.041	0.041	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.030	-0.019	20.887	0.041	0.041	0.000	0.000	0.000	0.000
355	A	355	ALA	0	-0.001	-0.002	20.945	0.025	0.025	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.890	-0.914	23.047	-0.306	-0.306	0.000	0.000	0.000	0.000
357	A	357	ALA	0	-0.010	0.000	26.225	0.028	0.028	0.000	0.000	0.000	0.000
358	A	358	GLY	0	-0.025	-0.008	26.392	0.024	0.024	0.000	0.000	0.000	0.000
359	A	359	GLN	0	-0.064	-0.043	23.957	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	360	ARG	1	0.874	0.934	20.926	0.393	0.393	0.000	0.000	0.000	0.000
361	A	361	VAL	0	0.011	0.005	17.944	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.022	-0.014	12.137	0.025	0.025	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.044	0.023	12.668	0.075	0.075	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.034	-0.020	7.980	-0.202	-0.202	0.000	0.000	0.000	0.000
365	A	365	PHE	0	-0.009	-0.013	7.335	0.353	0.353	0.000	0.000	0.000	0.000
366	A	366	LEU	0	0.001	-0.009	5.447	-1.232	-1.232	0.000	0.000	0.000	0.000
367	A	367	PRO	0	0.017	0.005	2.186	-0.215	-0.124	2.279	-0.906	-1.464	-0.001
368	A	368	GLU	-1	-0.789	-0.865	5.110	0.166	0.284	-0.001	-0.010	-0.107	0.000
369	A	369	VAL	0	-0.008	-0.003	7.479	-0.133	-0.133	0.000	0.000	0.000	0.000
370	A	370	SER	0	0.028	-0.030	6.829	0.310	0.310	0.000	0.000	0.000	0.000
371	A	371	PRO	0	0.059	0.021	8.795	-0.094	-0.094	0.000	0.000	0.000	0.000
372	A	372	TYR	0	0.040	0.026	3.210	-2.001	-1.274	0.051	-0.296	-0.481	0.002
373	A	373	ALA	0	0.025	0.013	4.425	0.034	0.110	-0.001	-0.010	-0.064	0.000
374	A	374	VAL	0	0.009	-0.004	5.344	-0.259	-0.262	-0.001	0.000	0.004	0.000
375	A	375	GLY	0	0.036	0.018	8.816	-0.035	-0.035	0.000	0.000	0.000	0.000
376	A	376	TRP	0	-0.037	-0.001	2.513	-1.650	-2.028	10.362	-3.923	-6.060	-0.011
377	A	377	LEU	0	0.002	-0.007	7.234	-0.073	-0.073	0.000	0.000	0.000	0.000
378	A	378	MET	0	-0.026	-0.019	8.863	0.068	0.068	0.000	0.000	0.000	0.000
379	A	379	GLN	0	-0.007	-0.017	10.528	-0.081	-0.081	0.000	0.000	0.000	0.000
380	A	380	HIS	0	-0.001	-0.002	8.166	0.025	0.025	0.000	0.000	0.000	0.000
381	A	381	LEU	0	-0.006	-0.002	10.666	-0.033	-0.033	0.000	0.000	0.000	0.000
382	A	382	MET	0	-0.035	0.017	13.676	0.023	0.023	0.000	0.000	0.000	0.000
383	A	383	TRP	0	0.030	-0.008	12.279	-0.028	-0.028	0.000	0.000	0.000	0.000
384	A	384	GLN	0	0.019	0.044	12.737	-0.113	-0.113	0.000	0.000	0.000	0.000
385	A	385	THR	0	-0.008	-0.026	14.406	0.007	0.007	0.000	0.000	0.000	0.000
386	A	386	ALA	0	-0.002	-0.001	17.471	0.019	0.019	0.000	0.000	0.000	0.000
387	A	387	PHE	0	-0.001	-0.013	12.324	0.019	0.019	0.000	0.000	0.000	0.000
388	A	388	LEU	0	0.012	0.003	17.543	0.005	0.005	0.000	0.000	0.000	0.000
389	A	389	GLY	0	0.020	0.014	19.870	0.011	0.011	0.000	0.000	0.000	0.000
390	A	390	GLU	-1	-0.858	-0.898	21.051	-0.031	-0.031	0.000	0.000	0.000	0.000
391	A	391	LEU	0	-0.055	-0.026	18.212	0.005	0.005	0.000	0.000	0.000	0.000
392	A	392	TRP	0	-0.068	-0.048	22.003	0.004	0.004	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.820	-0.890	25.358	-0.078	-0.078	0.000	0.000	0.000	0.000
394	A	394	VAL	0	0.027	0.020	25.605	0.009	0.009	0.000	0.000	0.000	0.000
395	A	395	ASN	0	-0.028	-0.011	26.497	0.008	0.008	0.000	0.000	0.000	0.000
396	A	396	ALA	0	0.045	0.007	23.019	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	397	PHE	0	0.023	0.007	21.229	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	398	ASP	-1	-0.846	-0.896	26.467	-0.036	-0.036	0.000	0.000	0.000	0.000
399	A	399	GLN	0	0.050	0.011	29.306	-0.015	-0.015	0.000	0.000	0.000	0.000
400	A	400	PRO	0	0.040	0.012	31.767	0.002	0.002	0.000	0.000	0.000	0.000
401	A	401	GLY	0	0.019	0.016	34.213	0.002	0.002	0.000	0.000	0.000	0.000
402	A	402	VAL	0	-0.002	-0.005	32.801	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.972	-0.974	36.053	-0.019	-0.019	0.000	0.000	0.000	0.000
404	A	404	LEU	0	0.060	0.019	39.015	0.003	0.003	0.000	0.000	0.000	0.000
405	A	405	GLY	0	0.069	0.033	39.776	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	LYS	1	0.969	0.997	34.306	0.034	0.034	0.000	0.000	0.000	0.000
407	A	407	VAL	0	-0.021	-0.006	40.923	0.004	0.004	0.000	0.000	0.000	0.000
408	A	408	LEU	0	-0.004	-0.012	44.177	0.003	0.003	0.000	0.000	0.000	0.000
409	A	409	THR	0	-0.001	-0.005	42.104	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	ARG	1	0.972	0.980	41.627	0.016	0.016	0.000	0.000	0.000	0.000
411	A	411	LYS	1	0.952	0.984	46.468	0.032	0.032	0.000	0.000	0.000	0.000
412	A	412	ARG	1	0.906	0.944	47.308	0.044	0.044	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.017	-0.010	44.844	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	ALA	0	-0.043	0.002	49.306	0.002	0.002	0.000	0.000	0.000	0.000
415	A	415	GLY	0	0.006	0.012	52.068	0.001	0.001	0.000	0.000	0.000	0.000

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