FMO DATABASE

FMODB ID: ZNNZN

Calculation Name: 4NLE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NLE

Chain ID: A

ChEMBL ID:

UniProt ID: A0R4I6

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	468
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7648274.210421
FMO2-HF: Nuclear repulsion	7469745.496505
FMO2-HF: Total energy	-178528.713916
FMO2-MP2: Total energy	-179050.684943

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.832	-0.563	-0.013	-1.019	-1.237	0.004

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.007

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	6	PRO	0	0.017	0.025	3.809	-1.614	0.655	-0.013	-1.019	-1.237	0.004
4	A	7	ASN	0	0.016	-0.012	5.528	0.120	0.120	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.005	-0.010	8.776	0.075	0.075	0.000	0.000	0.000	0.000
6	A	9	LEU	0	0.004	-0.008	11.294	0.055	0.055	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.044	0.021	11.299	0.039	0.039	0.000	0.000	0.000	0.000
8	A	11	ASN	0	-0.055	-0.019	9.271	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.873	0.935	11.737	0.386	0.386	0.000	0.000	0.000	0.000
10	A	13	TYR	0	-0.037	-0.028	14.751	0.046	0.046	0.000	0.000	0.000	0.000
11	A	14	ALA	0	0.014	0.029	16.248	0.026	0.026	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.059	0.019	17.590	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.871	-0.950	17.593	-0.326	-0.326	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.914	-0.970	18.525	-0.218	-0.218	0.000	0.000	0.000	0.000
15	A	18	MET	0	-0.026	0.004	18.703	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	19	VAL	0	-0.009	-0.015	13.496	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.009	-0.004	15.637	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.016	0.003	17.697	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	22	TRP	0	-0.042	-0.035	15.570	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	23	SER	0	-0.024	0.011	13.296	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	24	PRO	0	0.004	-0.024	10.244	0.059	0.059	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.894	-0.953	12.709	-0.560	-0.560	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.034	0.028	15.589	0.062	0.062	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.855	0.933	17.033	0.376	0.376	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.002	0.011	15.902	0.042	0.042	0.000	0.000	0.000	0.000
26	A	29	ILE	0	0.028	0.014	19.035	0.042	0.042	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.021	-0.013	21.556	0.030	0.030	0.000	0.000	0.000	0.000
28	A	31	GLU	-1	-0.882	-0.966	20.160	-0.260	-0.260	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.867	0.929	20.060	0.254	0.254	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.884	0.943	25.012	0.209	0.209	0.000	0.000	0.000	0.000
31	A	34	LEU	0	-0.005	0.014	26.878	0.013	0.013	0.000	0.000	0.000	0.000
32	A	35	TRP	0	0.016	-0.010	22.992	0.010	0.010	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.009	0.008	29.053	0.012	0.012	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.026	0.007	31.342	0.010	0.010	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.012	0.003	31.951	0.008	0.008	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.030	-0.008	32.862	0.008	0.008	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.939	0.956	32.612	0.118	0.118	0.000	0.000	0.000	0.000
38	A	41	ALA	0	-0.004	0.009	36.873	0.006	0.006	0.000	0.000	0.000	0.000
39	A	42	GLN	0	-0.019	-0.041	35.426	0.004	0.004	0.000	0.000	0.000	0.000
40	A	43	ALA	0	-0.024	-0.006	39.097	0.005	0.005	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.955	-0.970	40.930	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	45	LEU	0	-0.066	-0.025	41.293	0.004	0.004	0.000	0.000	0.000	0.000
43	A	46	GLY	0	-0.003	0.000	44.161	0.003	0.003	0.000	0.000	0.000	0.000
44	A	47	VAL	0	-0.030	-0.011	39.278	0.002	0.002	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.032	-0.030	40.680	0.000	0.000	0.000	0.000	0.000	0.000
46	A	49	VAL	0	0.032	0.017	40.337	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	50	PRO	0	-0.062	-0.033	38.699	0.003	0.003	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.882	-0.949	39.494	-0.060	-0.060	0.000	0.000	0.000	0.000
49	A	52	GLY	0	-0.002	0.018	38.782	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.033	-0.020	34.647	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.021	0.006	33.593	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.826	-0.922	33.206	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.893	-0.955	32.233	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	57	TYR	0	0.004	0.002	28.068	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.906	-0.961	28.246	-0.120	-0.120	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.850	0.933	28.861	0.114	0.114	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.018	-0.012	25.350	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.002	0.022	24.246	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	62	GLU	-1	-0.907	-0.970	22.538	-0.213	-0.213	0.000	0.000	0.000	0.000
60	A	63	ASN	0	-0.071	-0.018	20.766	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	64	VAL	0	0.010	0.011	15.599	0.008	0.008	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.796	-0.905	14.828	-0.344	-0.344	0.000	0.000	0.000	0.000
63	A	66	LEU	0	0.003	-0.017	10.372	0.009	0.009	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.955	-0.975	10.532	-0.321	-0.321	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.057	-0.014	11.583	0.088	0.088	0.000	0.000	0.000	0.000
66	A	69	ILE	0	0.007	-0.007	14.409	0.041	0.041	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.022	0.006	10.433	0.040	0.040	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.057	-0.030	12.448	0.068	0.068	0.000	0.000	0.000	0.000
69	A	72	ARG	1	0.917	0.964	14.420	0.187	0.187	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.927	-0.913	13.943	-0.318	-0.318	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.915	0.984	9.980	0.218	0.218	0.000	0.000	0.000	0.000
72	A	75	VAL	0	0.022	0.044	16.088	0.030	0.030	0.000	0.000	0.000	0.000
73	A	76	THR	0	-0.192	-0.199	19.508	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.982	1.029	19.106	0.032	0.032	0.000	0.000	0.000	0.000
75	A	78	HIS	0	0.024	-0.026	20.676	0.000	0.000	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.824	-0.914	16.807	-0.227	-0.227	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.028	-0.008	18.768	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.959	0.976	21.524	0.086	0.086	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.004	-0.005	18.221	0.009	0.009	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.947	0.973	16.810	0.290	0.290	0.000	0.000	0.000	0.000
81	A	84	ILE	0	-0.083	-0.010	20.009	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.902	-0.965	19.153	-0.199	-0.199	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.835	-0.941	22.636	-0.159	-0.159	0.000	0.000	0.000	0.000
84	A	87	PHE	0	-0.028	-0.002	24.316	0.008	0.008	0.000	0.000	0.000	0.000
85	A	88	ASN	0	-0.044	-0.022	22.762	0.024	0.024	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.025	0.023	25.906	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	90	LEU	0	0.046	0.005	28.651	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	91	ALA	0	-0.049	-0.038	30.367	0.005	0.005	0.000	0.000	0.000	0.000
89	A	92	GLY	0	-0.016	-0.003	30.317	0.003	0.003	0.000	0.000	0.000	0.000
90	A	93	HIS	1	0.776	0.896	30.598	0.087	0.087	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.896	-0.953	30.378	-0.077	-0.077	0.000	0.000	0.000	0.000
92	A	95	HIS	0	-0.003	-0.008	31.844	0.004	0.004	0.000	0.000	0.000	0.000
93	A	96	VAL	0	0.076	0.047	27.449	0.003	0.003	0.000	0.000	0.000	0.000
94	A	97	HIS	0	-0.003	-0.018	27.721	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.886	0.956	30.398	0.083	0.083	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.059	0.023	34.096	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	100	MET	0	-0.012	0.028	28.996	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	THR	0	0.005	0.003	29.743	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	102	SER	0	-0.033	-0.033	23.797	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.887	0.923	23.762	0.125	0.125	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.706	-0.832	27.103	-0.109	-0.109	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.004	0.042	23.016	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	106	THR	0	-0.024	-0.030	21.492	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.755	-0.862	23.534	-0.164	-0.164	0.000	0.000	0.000	0.000
105	A	108	ASN	0	0.010	-0.023	25.850	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	VAL	0	0.012	0.016	21.762	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.795	-0.893	20.317	-0.259	-0.259	0.000	0.000	0.000	0.000
108	A	111	GLN	0	0.014	0.010	22.928	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	LEU	0	-0.006	0.018	25.574	0.006	0.006	0.000	0.000	0.000	0.000
110	A	113	GLN	0	0.006	-0.003	18.054	0.016	0.016	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.001	0.015	23.072	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	115	ARG	1	0.944	0.984	24.613	0.154	0.154	0.000	0.000	0.000	0.000
113	A	116	GLN	0	-0.013	-0.017	24.306	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	117	SER	0	0.019	-0.005	22.176	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	118	LEU	0	-0.010	-0.017	24.362	0.005	0.005	0.000	0.000	0.000	0.000
116	A	119	GLU	-1	-0.829	-0.915	27.604	-0.123	-0.123	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.028	0.005	22.909	0.008	0.008	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.023	-0.015	25.010	0.004	0.004	0.000	0.000	0.000	0.000
119	A	122	PHE	0	0.010	0.007	27.313	0.010	0.010	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.015	-0.009	29.452	0.011	0.011	0.000	0.000	0.000	0.000
121	A	124	HIS	1	0.910	0.951	24.289	0.195	0.195	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.037	0.007	29.587	0.005	0.005	0.000	0.000	0.000	0.000
123	A	126	VAL	0	-0.011	-0.009	31.691	0.009	0.009	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.003	0.011	31.676	0.007	0.007	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.021	-0.006	30.625	0.006	0.006	0.000	0.000	0.000	0.000
126	A	129	VAL	0	0.012	-0.005	33.564	0.006	0.006	0.000	0.000	0.000	0.000
127	A	130	ALA	0	0.028	0.023	36.809	0.006	0.006	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.848	0.932	34.225	0.101	0.101	0.000	0.000	0.000	0.000
129	A	132	LEU	0	-0.031	-0.013	35.540	0.005	0.005	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.030	0.012	38.663	0.005	0.005	0.000	0.000	0.000	0.000
131	A	134	GLU	-1	-0.876	-0.936	39.138	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	135	ARG	1	0.827	0.917	36.945	0.077	0.077	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.030	-0.015	41.841	0.004	0.004	0.000	0.000	0.000	0.000
134	A	137	VAL	0	0.007	0.001	44.378	0.004	0.004	0.000	0.000	0.000	0.000
135	A	138	VAL	0	-0.025	-0.003	44.008	0.003	0.003	0.000	0.000	0.000	0.000
136	A	139	TYR	0	-0.021	-0.023	41.342	0.002	0.002	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.808	0.904	46.851	0.044	0.044	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.812	-0.912	49.395	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.047	-0.015	46.411	0.002	0.002	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.011	-0.014	49.527	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	144	MET	0	-0.003	-0.005	44.731	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	145	ALA	0	0.028	0.017	50.196	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.001	0.000	48.020	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.790	0.872	44.907	0.040	0.040	0.000	0.000	0.000	0.000
145	A	148	SER	0	0.014	0.011	46.991	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	149	HIS	0	0.025	0.003	45.907	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.011	0.003	42.184	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	VAL	0	0.010	0.021	45.124	0.001	0.001	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.006	0.003	48.494	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	ALA	0	-0.007	-0.005	50.507	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	GLN	0	0.032	0.011	52.814	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.001	0.010	52.100	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	THR	0	-0.005	-0.005	47.852	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	THR	0	0.032	0.020	49.274	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	LEU	0	0.016	-0.005	42.145	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.019	0.022	44.175	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	160	LYS	1	0.955	0.972	44.934	0.047	0.047	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.865	0.926	42.126	0.050	0.050	0.000	0.000	0.000	0.000
159	A	162	PHE	0	0.034	0.018	37.564	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	163	ALA	0	0.049	0.026	40.768	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	164	SER	0	-0.051	-0.036	42.611	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.018	0.010	37.264	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.001	0.000	37.904	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.905	-0.954	39.189	-0.064	-0.064	0.000	0.000	0.000	0.000
165	A	168	GLU	-1	-0.943	-0.966	36.703	-0.083	-0.083	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.013	-0.033	33.778	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	170	LEU	0	0.025	0.007	36.139	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.006	0.005	38.809	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.037	-0.013	33.749	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.004	0.001	33.184	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	174	THR	0	-0.012	0.007	35.607	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.840	0.927	32.721	0.106	0.106	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.032	-0.024	29.825	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.782	0.885	33.662	0.108	0.108	0.000	0.000	0.000	0.000
175	A	178	GLU	-1	-0.922	-0.966	36.132	-0.080	-0.080	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.109	-0.046	30.515	0.000	0.000	0.000	0.000	0.000	0.000
177	A	180	ILE	0	-0.044	-0.031	31.222	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.843	-0.911	33.645	-0.100	-0.100	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.844	0.932	35.511	0.101	0.101	0.000	0.000	0.000	0.000
180	A	183	TYR	0	-0.035	-0.020	27.914	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.003	0.013	33.481	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.012	-0.010	30.362	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	186	ARG	1	0.754	0.862	29.774	0.123	0.123	0.000	0.000	0.000	0.000
184	A	187	GLY	0	0.033	0.030	32.186	0.009	0.009	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.038	-0.033	32.684	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	189	LYS	1	0.810	0.894	33.663	0.095	0.095	0.000	0.000	0.000	0.000
187	A	190	GLY	0	0.030	0.026	33.481	0.006	0.006	0.000	0.000	0.000	0.000
188	A	191	PRO	0	-0.036	-0.036	32.008	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	192	MET	0	0.037	-0.006	33.060	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.032	0.031	35.290	0.002	0.002	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.043	-0.030	36.346	0.000	0.000	0.000	0.000	0.000	0.000
192	A	195	ALA	0	0.014	0.003	37.728	0.002	0.002	0.000	0.000	0.000	0.000
193	A	196	GLN	0	-0.046	-0.012	38.743	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.873	-0.938	35.681	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	198	MET	0	-0.027	-0.002	35.085	0.002	0.002	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.018	0.003	38.697	0.002	0.002	0.000	0.000	0.000	0.000
197	A	200	ASP	-1	-0.890	-0.951	41.321	-0.048	-0.048	0.000	0.000	0.000	0.000
198	A	201	LEU	0	-0.087	-0.036	37.643	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	PHE	0	-0.035	-0.021	39.750	0.001	0.001	0.000	0.000	0.000	0.000
200	A	203	GLY	0	0.005	0.003	44.165	0.002	0.002	0.000	0.000	0.000	0.000
201	A	204	GLY	0	-0.019	-0.013	45.819	0.002	0.002	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.897	-0.958	46.987	-0.049	-0.049	0.000	0.000	0.000	0.000
203	A	206	VAL	0	0.024	-0.007	46.000	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	207	GLY	0	-0.009	0.000	46.044	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.875	0.938	44.329	0.051	0.051	0.000	0.000	0.000	0.000
206	A	209	LEU	0	0.023	0.023	39.732	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.009	-0.001	41.280	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.874	-0.921	42.356	-0.072	-0.072	0.000	0.000	0.000	0.000
209	A	212	LEU	0	0.025	0.005	36.384	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	213	GLU	-1	-0.784	-0.877	36.727	-0.098	-0.098	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.909	0.964	37.872	0.081	0.081	0.000	0.000	0.000	0.000
212	A	215	ARG	1	0.915	0.944	38.309	0.071	0.071	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.001	0.003	32.664	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	217	ALA	0	-0.014	-0.009	33.915	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.983	-0.995	35.188	-0.091	-0.091	0.000	0.000	0.000	0.000
216	A	219	PHE	0	-0.045	-0.016	29.391	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	220	LEU	0	-0.026	-0.014	28.530	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	221	GLY	0	-0.009	-0.002	31.158	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	222	PHE	0	-0.060	-0.037	29.288	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	223	THR	0	0.014	-0.006	35.094	0.002	0.002	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.913	-0.934	37.002	-0.078	-0.078	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.003	-0.005	36.181	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	226	PHE	0	-0.005	-0.012	32.950	0.006	0.006	0.000	0.000	0.000	0.000
224	A	227	THR	0	-0.017	-0.006	37.525	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	SER	0	-0.015	-0.018	39.795	0.000	0.000	0.000	0.000	0.000	0.000
226	A	229	VAL	0	-0.016	-0.003	34.010	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	230	GLY	0	0.051	0.037	34.790	0.004	0.004	0.000	0.000	0.000	0.000
228	A	231	GLN	0	-0.059	-0.034	28.791	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	232	VAL	0	-0.046	-0.016	27.516	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.005	-0.011	25.728	0.005	0.005	0.000	0.000	0.000	0.000
231	A	234	PRO	0	0.037	0.017	29.958	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	235	ARG	1	0.872	0.884	25.175	0.140	0.140	0.000	0.000	0.000	0.000
233	A	236	SER	0	0.029	0.009	28.938	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	237	LEU	0	-0.012	0.003	30.134	0.001	0.001	0.000	0.000	0.000	0.000
235	A	238	ASP	-1	-0.746	-0.864	25.274	-0.177	-0.177	0.000	0.000	0.000	0.000
236	A	239	HIS	0	-0.003	-0.002	26.946	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	240	ASP	-1	-0.821	-0.891	29.007	-0.107	-0.107	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.052	0.025	25.569	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	LEU	0	0.013	0.002	22.431	0.000	0.000	0.000	0.000	0.000	0.000
240	A	243	SER	0	-0.070	-0.046	26.572	0.003	0.003	0.000	0.000	0.000	0.000
241	A	244	ALA	0	0.011	0.007	29.929	0.006	0.006	0.000	0.000	0.000	0.000
242	A	245	LEU	0	0.004	0.007	23.843	0.003	0.003	0.000	0.000	0.000	0.000
243	A	246	VAL	0	-0.018	-0.013	27.017	0.002	0.002	0.000	0.000	0.000	0.000
244	A	247	GLN	0	-0.020	-0.013	28.730	0.004	0.004	0.000	0.000	0.000	0.000
245	A	248	PHE	0	0.017	0.001	28.250	0.006	0.006	0.000	0.000	0.000	0.000
246	A	249	GLY	0	0.068	0.036	28.469	0.002	0.002	0.000	0.000	0.000	0.000
247	A	250	ALA	0	-0.072	-0.035	29.377	0.003	0.003	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.047	0.044	32.456	0.004	0.004	0.000	0.000	0.000	0.000
249	A	252	PRO	0	0.036	0.011	30.078	0.005	0.005	0.000	0.000	0.000	0.000
250	A	253	SER	0	0.026	0.018	29.627	0.002	0.002	0.000	0.000	0.000	0.000
251	A	254	SER	0	-0.015	-0.016	31.268	0.005	0.005	0.000	0.000	0.000	0.000
252	A	255	MET	0	0.000	0.013	34.793	0.007	0.007	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.022	0.005	31.047	0.004	0.004	0.000	0.000	0.000	0.000
254	A	257	HIS	0	-0.015	-0.015	31.939	0.006	0.006	0.000	0.000	0.000	0.000
255	A	258	THR	0	-0.020	-0.010	34.689	0.006	0.006	0.000	0.000	0.000	0.000
256	A	259	ILE	0	0.006	0.002	34.600	0.005	0.005	0.000	0.000	0.000	0.000
257	A	260	ARG	1	0.906	0.941	30.700	0.085	0.085	0.000	0.000	0.000	0.000
258	A	261	LEU	0	-0.053	-0.015	35.364	0.004	0.004	0.000	0.000	0.000	0.000
259	A	262	MET	0	-0.043	-0.013	38.745	0.005	0.005	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.025	0.010	36.459	0.003	0.003	0.000	0.000	0.000	0.000
261	A	264	GLY	0	-0.017	0.004	38.497	0.002	0.002	0.000	0.000	0.000	0.000
262	A	265	HIS	0	-0.075	-0.038	39.300	0.005	0.005	0.000	0.000	0.000	0.000
263	A	266	GLU	-1	-0.935	-0.969	41.107	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	267	LEU	0	-0.033	-0.005	42.111	0.000	0.000	0.000	0.000	0.000	0.000
265	A	268	VAL	0	-0.040	-0.031	38.152	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	THR	0	-0.011	-0.006	35.992	0.000	0.000	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.759	-0.890	29.643	-0.097	-0.097	0.000	0.000	0.000	0.000
268	A	271	GLY	0	0.066	0.052	32.992	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	272	PHE	0	-0.048	-0.038	31.658	0.001	0.001	0.000	0.000	0.000	0.000
270	A	273	ALA	0	0.015	0.004	33.271	0.006	0.006	0.000	0.000	0.000	0.000
271	A	274	PRO	0	-0.044	0.016	36.617	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.028	-0.002	38.695	0.002	0.002	0.000	0.000	0.000	0.000
273	A	276	GLN	0	-0.088	-0.040	42.263	0.004	0.004	0.000	0.000	0.000	0.000
274	A	277	VAL	0	0.011	-0.019	37.098	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	GLY	0	0.060	0.036	36.112	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	279	SER	0	-0.026	0.007	34.212	0.002	0.002	0.000	0.000	0.000	0.000
277	A	280	SER	0	-0.031	-0.015	35.288	0.002	0.002	0.000	0.000	0.000	0.000
278	A	281	ALA	0	0.018	0.008	34.373	0.002	0.002	0.000	0.000	0.000	0.000
279	A	282	MET	0	-0.038	-0.030	34.638	0.002	0.002	0.000	0.000	0.000	0.000
280	A	283	PRO	0	0.003	0.001	36.447	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	284	HIS	0	0.071	0.028	38.679	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	285	LYS	1	0.898	0.966	32.194	0.042	0.042	0.000	0.000	0.000	0.000
283	A	286	MET	0	0.050	0.036	34.568	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	287	ASN	0	-0.044	-0.040	29.183	0.004	0.004	0.000	0.000	0.000	0.000
285	A	288	THR	0	0.045	0.030	31.233	0.000	0.000	0.000	0.000	0.000	0.000
286	A	289	ARG	1	0.970	0.973	22.411	0.091	0.091	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.015	-0.006	25.935	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	291	CYS	0	0.013	0.009	26.970	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	292	GLU	-1	-0.943	-0.975	27.125	-0.087	-0.087	0.000	0.000	0.000	0.000
290	A	293	ARG	1	0.915	0.968	19.794	0.172	0.172	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.037	0.030	24.026	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	295	ASN	0	-0.016	-0.009	26.344	0.001	0.001	0.000	0.000	0.000	0.000
293	A	296	GLY	0	-0.022	-0.017	23.875	0.001	0.001	0.000	0.000	0.000	0.000
294	A	297	LEU	0	0.006	-0.005	19.535	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	298	GLN	0	0.035	0.028	22.895	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	299	VAL	0	-0.098	-0.042	23.919	0.005	0.005	0.000	0.000	0.000	0.000
297	A	300	VAL	0	-0.002	-0.001	18.592	0.002	0.002	0.000	0.000	0.000	0.000
298	A	301	LEU	0	0.002	0.017	21.706	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.969	0.971	23.156	0.112	0.112	0.000	0.000	0.000	0.000
300	A	303	GLY	0	-0.008	0.012	22.417	0.009	0.009	0.000	0.000	0.000	0.000
301	A	304	TYR	0	0.020	-0.008	15.418	0.010	0.010	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.023	-0.003	21.812	0.004	0.004	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.059	-0.016	25.096	0.011	0.011	0.000	0.000	0.000	0.000
304	A	307	MET	0	0.004	0.009	18.272	0.000	0.000	0.000	0.000	0.000	0.000
305	A	308	ALA	0	0.027	0.008	23.912	0.005	0.005	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.018	-0.010	25.499	0.008	0.008	0.000	0.000	0.000	0.000
307	A	310	GLU	-1	-0.961	-0.973	26.503	-0.087	-0.087	0.000	0.000	0.000	0.000
308	A	311	LEU	0	-0.056	-0.027	23.677	0.004	0.004	0.000	0.000	0.000	0.000
309	A	312	ALA	0	-0.048	-0.021	28.097	0.005	0.005	0.000	0.000	0.000	0.000
310	A	313	GLY	0	-0.005	0.001	31.352	0.005	0.005	0.000	0.000	0.000	0.000
311	A	314	ALA	0	-0.015	0.000	29.874	0.006	0.006	0.000	0.000	0.000	0.000
312	A	315	GLN	0	-0.081	-0.043	31.321	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	316	TRP	0	0.004	0.011	31.776	0.008	0.008	0.000	0.000	0.000	0.000
314	A	317	ASN	0	-0.020	-0.010	33.233	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	318	GLU	-1	-0.835	-0.930	34.358	-0.064	-0.064	0.000	0.000	0.000	0.000
316	A	319	GLY	0	0.002	0.011	30.469	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	320	ASP	-1	-0.824	-0.915	27.396	-0.086	-0.086	0.000	0.000	0.000	0.000
318	A	321	VAL	0	-0.023	-0.035	21.515	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	322	PHE	0	0.005	0.015	22.444	-0.014	-0.014	0.000	0.000	0.000	0.000
320	A	323	CYS	0	0.022	0.040	22.864	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	324	SER	0	-0.005	-0.006	19.520	-0.017	-0.017	0.000	0.000	0.000	0.000
322	A	325	VAL	0	0.010	0.005	15.566	-0.031	-0.031	0.000	0.000	0.000	0.000
323	A	326	VAL	0	0.048	0.026	17.171	-0.030	-0.030	0.000	0.000	0.000	0.000
324	A	327	ARG	1	0.810	0.885	19.216	0.183	0.183	0.000	0.000	0.000	0.000
325	A	328	ARG	1	0.923	0.952	14.348	0.303	0.303	0.000	0.000	0.000	0.000
326	A	329	VAL	0	-0.020	0.008	13.827	-0.047	-0.047	0.000	0.000	0.000	0.000
327	A	330	ALA	0	0.030	-0.002	15.584	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	331	LEU	0	-0.037	-0.010	18.899	0.006	0.006	0.000	0.000	0.000	0.000
329	A	332	PRO	0	0.028	0.022	14.857	0.013	0.013	0.000	0.000	0.000	0.000
330	A	333	ASP	-1	-0.810	-0.899	13.773	-0.487	-0.487	0.000	0.000	0.000	0.000
331	A	334	ALA	0	-0.007	-0.005	16.364	0.020	0.020	0.000	0.000	0.000	0.000
332	A	335	PHE	0	0.053	0.004	19.664	0.024	0.024	0.000	0.000	0.000	0.000
333	A	336	PHE	0	0.003	-0.001	13.143	0.005	0.005	0.000	0.000	0.000	0.000
334	A	337	ALA	0	-0.042	-0.019	17.962	0.015	0.015	0.000	0.000	0.000	0.000
335	A	338	ILE	0	-0.017	0.000	19.877	0.016	0.016	0.000	0.000	0.000	0.000
336	A	339	ASP	-1	-0.799	-0.885	20.780	-0.233	-0.233	0.000	0.000	0.000	0.000
337	A	340	GLY	0	0.091	0.040	20.162	0.009	0.009	0.000	0.000	0.000	0.000
338	A	341	GLN	0	-0.135	-0.070	21.047	0.018	0.018	0.000	0.000	0.000	0.000
339	A	342	THR	0	0.001	-0.008	24.130	0.019	0.019	0.000	0.000	0.000	0.000
340	A	343	GLU	-1	-0.752	-0.837	21.675	-0.182	-0.182	0.000	0.000	0.000	0.000
341	A	344	THR	0	-0.081	-0.045	23.099	0.011	0.011	0.000	0.000	0.000	0.000
342	A	345	PHE	0	0.007	-0.022	25.339	0.014	0.014	0.000	0.000	0.000	0.000
343	A	346	LEU	0	0.016	0.003	27.857	0.011	0.011	0.000	0.000	0.000	0.000
344	A	347	THR	0	0.009	0.019	26.425	0.007	0.007	0.000	0.000	0.000	0.000
345	A	348	VAL	0	-0.046	-0.022	29.039	0.009	0.009	0.000	0.000	0.000	0.000
346	A	349	LEU	0	-0.047	-0.031	31.192	0.009	0.009	0.000	0.000	0.000	0.000
347	A	350	ASP	-1	-0.942	-0.959	31.818	-0.087	-0.087	0.000	0.000	0.000	0.000
348	A	351	GLU	-1	-0.939	-0.962	30.050	-0.091	-0.091	0.000	0.000	0.000	0.000
349	A	352	PHE	0	-0.019	-0.010	34.010	0.006	0.006	0.000	0.000	0.000	0.000
350	A	353	GLY	0	-0.014	-0.012	36.259	0.002	0.002	0.000	0.000	0.000	0.000
351	A	354	ALA	0	-0.017	-0.007	39.600	0.000	0.000	0.000	0.000	0.000	0.000
352	A	355	TYR	0	0.035	0.009	40.037	0.001	0.001	0.000	0.000	0.000	0.000
353	A	356	PRO	0	0.025	0.000	45.142	0.002	0.002	0.000	0.000	0.000	0.000
354	A	357	ALA	0	0.032	0.023	48.601	0.001	0.001	0.000	0.000	0.000	0.000
355	A	358	VAL	0	0.022	0.013	45.528	0.002	0.002	0.000	0.000	0.000	0.000
356	A	359	ILE	0	-0.002	-0.008	45.174	0.001	0.001	0.000	0.000	0.000	0.000
357	A	360	GLN	0	-0.026	-0.012	48.868	0.000	0.000	0.000	0.000	0.000	0.000
358	A	361	ARG	1	0.978	0.989	51.158	0.026	0.026	0.000	0.000	0.000	0.000
359	A	362	GLU	-1	-0.877	-0.929	47.614	-0.036	-0.036	0.000	0.000	0.000	0.000
360	A	363	LEU	0	-0.037	-0.024	51.454	0.001	0.001	0.000	0.000	0.000	0.000
361	A	364	ASP	-1	-0.883	-0.955	53.759	-0.026	-0.026	0.000	0.000	0.000	0.000
362	A	365	ARG	1	0.888	0.948	52.305	0.026	0.026	0.000	0.000	0.000	0.000
363	A	366	TYR	0	-0.019	-0.015	51.243	0.001	0.001	0.000	0.000	0.000	0.000
364	A	367	LEU	0	0.009	0.013	56.406	0.000	0.000	0.000	0.000	0.000	0.000
365	A	368	PRO	0	0.035	0.007	58.550	0.000	0.000	0.000	0.000	0.000	0.000
366	A	369	PHE	0	-0.014	-0.004	57.735	0.001	0.001	0.000	0.000	0.000	0.000
367	A	370	LEU	0	-0.041	-0.011	55.411	0.000	0.000	0.000	0.000	0.000	0.000
368	A	371	ALA	0	0.002	0.025	59.988	0.000	0.000	0.000	0.000	0.000	0.000
369	A	372	THR	0	0.019	0.005	63.266	0.001	0.001	0.000	0.000	0.000	0.000
370	A	373	THR	0	0.016	0.006	64.439	0.001	0.001	0.000	0.000	0.000	0.000
371	A	374	ARG	1	0.885	0.940	64.088	0.026	0.026	0.000	0.000	0.000	0.000
372	A	375	ILE	0	0.039	0.024	66.323	0.001	0.001	0.000	0.000	0.000	0.000
373	A	376	LEU	0	-0.017	-0.005	69.144	0.001	0.001	0.000	0.000	0.000	0.000
374	A	377	MET	0	-0.073	-0.037	70.528	0.001	0.001	0.000	0.000	0.000	0.000
375	A	378	ALA	0	0.012	0.008	71.843	0.000	0.000	0.000	0.000	0.000	0.000
376	A	379	ALA	0	0.056	0.032	73.476	0.001	0.001	0.000	0.000	0.000	0.000
377	A	380	VAL	0	-0.038	-0.028	74.958	0.000	0.000	0.000	0.000	0.000	0.000
378	A	381	ARG	1	0.878	0.927	72.759	0.020	0.020	0.000	0.000	0.000	0.000
379	A	382	ALA	0	0.011	0.026	77.879	0.000	0.000	0.000	0.000	0.000	0.000
380	A	383	GLY	0	-0.019	0.005	79.645	0.000	0.000	0.000	0.000	0.000	0.000
381	A	384	VAL	0	-0.011	0.012	77.357	0.001	0.001	0.000	0.000	0.000	0.000
382	A	385	GLY	0	0.012	-0.004	79.041	0.000	0.000	0.000	0.000	0.000	0.000
383	A	386	ARG	1	0.990	0.981	71.196	0.019	0.019	0.000	0.000	0.000	0.000
384	A	387	GLU	-1	-0.910	-0.961	74.668	-0.015	-0.015	0.000	0.000	0.000	0.000
385	A	388	ALA	0	0.020	0.006	75.222	0.000	0.000	0.000	0.000	0.000	0.000
386	A	389	ALA	0	0.033	0.010	74.570	0.000	0.000	0.000	0.000	0.000	0.000
387	A	390	HIS	0	-0.046	-0.028	67.644	0.000	0.000	0.000	0.000	0.000	0.000
388	A	391	GLU	-1	-0.884	-0.954	70.755	-0.016	-0.016	0.000	0.000	0.000	0.000
389	A	392	VAL	0	-0.003	0.020	71.894	0.000	0.000	0.000	0.000	0.000	0.000
390	A	393	ILE	0	-0.001	-0.005	67.552	0.000	0.000	0.000	0.000	0.000	0.000
391	A	394	LYS	1	0.910	0.956	66.402	0.017	0.017	0.000	0.000	0.000	0.000
392	A	395	GLU	-1	-0.922	-0.955	67.050	-0.014	-0.014	0.000	0.000	0.000	0.000
393	A	396	HIS	0	0.008	-0.023	67.870	0.000	0.000	0.000	0.000	0.000	0.000
394	A	397	ALA	0	-0.028	-0.009	63.565	0.000	0.000	0.000	0.000	0.000	0.000
395	A	398	VAL	0	-0.006	-0.010	62.930	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	399	ALA	0	0.003	0.007	63.220	0.000	0.000	0.000	0.000	0.000	0.000
397	A	400	VAL	0	-0.010	0.005	60.971	0.000	0.000	0.000	0.000	0.000	0.000
398	A	401	ALA	0	0.019	-0.003	58.967	0.000	0.000	0.000	0.000	0.000	0.000
399	A	402	LEU	0	-0.066	-0.022	58.637	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	403	ALA	0	0.038	0.020	59.902	0.000	0.000	0.000	0.000	0.000	0.000
401	A	404	MET	0	-0.061	-0.019	55.127	0.000	0.000	0.000	0.000	0.000	0.000
402	A	405	ARG	1	0.902	0.949	54.192	0.019	0.019	0.000	0.000	0.000	0.000
403	A	406	GLU	-1	-0.937	-0.965	55.647	-0.013	-0.013	0.000	0.000	0.000	0.000
404	A	407	GLN	0	-0.087	-0.046	58.349	0.001	0.001	0.000	0.000	0.000	0.000
405	A	408	GLY	0	-0.001	0.012	55.605	0.000	0.000	0.000	0.000	0.000	0.000
406	A	409	ARG	1	0.899	0.959	56.312	0.013	0.013	0.000	0.000	0.000	0.000
407	A	410	GLU	-1	-0.866	-0.954	56.088	-0.022	-0.022	0.000	0.000	0.000	0.000
408	A	411	PRO	0	-0.048	-0.026	57.379	0.001	0.001	0.000	0.000	0.000	0.000
409	A	412	ASP	-1	-0.823	-0.917	60.318	-0.017	-0.017	0.000	0.000	0.000	0.000
410	A	413	LEU	0	-0.023	-0.016	63.253	0.001	0.001	0.000	0.000	0.000	0.000
411	A	414	ILE	0	0.023	0.003	64.651	0.000	0.000	0.000	0.000	0.000	0.000
412	A	415	ASP	-1	-0.841	-0.926	66.872	-0.016	-0.016	0.000	0.000	0.000	0.000
413	A	416	ARG	1	0.869	0.931	65.382	0.016	0.016	0.000	0.000	0.000	0.000
414	A	417	LEU	0	-0.044	-0.023	67.724	0.000	0.000	0.000	0.000	0.000	0.000
415	A	418	ALA	0	0.002	0.005	71.037	0.000	0.000	0.000	0.000	0.000	0.000
416	A	419	GLY	0	-0.032	-0.006	72.712	0.000	0.000	0.000	0.000	0.000	0.000
417	A	420	ASP	-1	-0.794	-0.888	73.786	-0.013	-0.013	0.000	0.000	0.000	0.000
418	A	421	PRO	0	0.006	0.005	75.665	0.000	0.000	0.000	0.000	0.000	0.000
419	A	422	ARG	1	0.783	0.886	74.966	0.013	0.013	0.000	0.000	0.000	0.000
420	A	423	LEU	0	-0.019	-0.006	72.971	0.000	0.000	0.000	0.000	0.000	0.000
421	A	424	PRO	0	-0.012	0.010	77.325	0.000	0.000	0.000	0.000	0.000	0.000
422	A	425	LEU	0	-0.047	-0.038	72.803	0.000	0.000	0.000	0.000	0.000	0.000
423	A	426	ASP	-1	-0.812	-0.906	75.228	-0.016	-0.016	0.000	0.000	0.000	0.000
424	A	427	LYS	1	0.879	0.935	67.181	0.017	0.017	0.000	0.000	0.000	0.000
425	A	428	VAL	0	0.051	0.024	70.654	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	429	ALA	0	0.001	0.009	71.387	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	430	LEU	0	-0.051	-0.024	69.044	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	431	GLU	-1	-0.889	-0.964	66.421	-0.020	-0.020	0.000	0.000	0.000	0.000
429	A	432	ALA	0	0.010	0.017	66.652	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	433	ALA	0	-0.077	-0.034	67.023	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	434	LEU	0	-0.021	-0.032	61.870	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	435	GLU	-1	-0.974	-0.964	62.096	-0.027	-0.027	0.000	0.000	0.000	0.000
433	A	436	ASP	-1	-0.821	-0.911	62.014	-0.030	-0.030	0.000	0.000	0.000	0.000
434	A	437	LYS	1	0.929	0.944	56.375	0.029	0.029	0.000	0.000	0.000	0.000
435	A	438	GLN	0	0.015	0.004	55.448	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	439	ALA	0	-0.011	0.018	58.406	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	440	PHE	0	-0.094	-0.056	57.580	0.000	0.000	0.000	0.000	0.000	0.000
438	A	441	THR	0	-0.027	-0.006	53.792	0.000	0.000	0.000	0.000	0.000	0.000
439	A	442	GLY	0	-0.011	-0.001	54.691	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	443	ALA	0	0.052	0.021	55.332	0.000	0.000	0.000	0.000	0.000	0.000
441	A	444	ALA	0	-0.023	-0.010	51.049	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	445	GLY	0	0.031	0.011	51.155	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	446	ASP	-1	-0.858	-0.935	52.417	-0.041	-0.041	0.000	0.000	0.000	0.000
444	A	447	GLN	0	-0.025	-0.021	49.668	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	448	VAL	0	-0.025	0.000	47.179	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	449	ASP	-1	-0.789	-0.878	48.067	-0.048	-0.048	0.000	0.000	0.000	0.000
447	A	450	GLY	0	-0.012	-0.004	49.751	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	451	VAL	0	0.001	0.005	43.668	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	452	VAL	0	-0.018	-0.012	45.044	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	453	ALA	0	-0.024	-0.011	45.867	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	454	ALA	0	-0.010	0.002	45.046	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	455	VAL	0	-0.014	-0.013	40.383	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	456	GLY	0	0.008	0.002	42.313	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	457	GLU	-1	-0.841	-0.901	44.711	-0.071	-0.071	0.000	0.000	0.000	0.000
455	A	458	LEU	0	0.019	0.025	37.657	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	459	VAL	0	-0.007	-0.020	39.174	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	460	SER	0	-0.109	-0.064	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	461	ARG	1	0.856	0.914	41.334	0.077	0.077	0.000	0.000	0.000	0.000
459	A	462	TYR	0	-0.038	-0.010	36.584	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	463	PRO	0	0.034	0.019	37.756	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	464	GLU	-1	-0.880	-0.958	34.942	-0.096	-0.096	0.000	0.000	0.000	0.000
462	A	465	ALA	0	0.018	0.017	32.874	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	466	ALA	0	0.024	0.012	33.163	-0.004	-0.004	0.000	0.000	0.000	0.000
464	A	467	LYS	1	0.823	0.911	34.985	0.090	0.090	0.000	0.000	0.000	0.000
465	A	468	TYR	0	-0.069	-0.047	24.711	0.002	0.002	0.000	0.000	0.000	0.000
466	A	469	THR	0	-0.012	-0.012	28.947	0.007	0.007	0.000	0.000	0.000	0.000
467	A	470	SER	0	0.013	0.001	24.882	-0.009	-0.009	0.000	0.000	0.000	0.000
468	A	471	GLY	0	-0.047	-0.009	22.431	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)