FMO DATABASE

FMODB ID: ZL1RN

Calculation Name: 4Z34-A-Xray547

Preferred Name:

Target Type:

Ligand Name: {1-[(2s,3s)-2-(2,3-dihydro-1h-inden-2-ylmethyl)-3-(3,5-dimethoxy-4-methylphenyl)-3-hydroxypropyl]-4-(methoxycarbonyl)-1 h-pyrrol-3-yl}acetic acid | (2s)-2,3-dihydroxypropyl (7z)-tetradec-7-enoate

Ligand 3-letter code: ON7 | 1WV

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4Z34

Chain ID: A

ChEMBL ID:

UniProt ID: P0ABE7

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	382
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6030192.98722
FMO2-HF: Nuclear repulsion	5874536.498189
FMO2-HF: Total energy	-155656.489031
FMO2-MP2: Total energy	-156099.452842

3D Structure Molmil

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:20:ASN)

Summations of interaction energy for fragment #1(A:20:ASN)

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.
-4.401	-2.915	-0.024	-0.342	-1.119	-0.001

Interaction energy analysis for fragmet #1(A:20:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.789 / q_NPA : 0.877

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	22	PRO	0	0.020	0.010	3.748	6.466	7.952	-0.024	-0.342	-1.119	-0.001
4	A	23	GLN	0	0.036	0.023	5.606	2.337	2.337	0.000	0.000	0.000	0.000
5	A	24	CYS	0	-0.013	-0.039	8.066	-0.850	-0.850	0.000	0.000	0.000	0.000
6	A	25	PHE	0	-0.026	-0.025	11.141	2.039	2.039	0.000	0.000	0.000	0.000
7	A	26	TYR	0	0.005	0.011	10.449	1.598	1.598	0.000	0.000	0.000	0.000
8	A	27	ASN	0	0.009	-0.015	12.476	0.702	0.702	0.000	0.000	0.000	0.000
9	A	28	GLU	-1	-0.918	-0.957	12.650	-19.226	-19.226	0.000	0.000	0.000	0.000
10	A	29	SER	0	0.015	-0.002	11.582	0.055	0.055	0.000	0.000	0.000	0.000
11	A	30	ILE	0	-0.019	0.014	13.889	0.098	0.098	0.000	0.000	0.000	0.000
12	A	31	ALA	0	-0.006	-0.008	16.254	0.587	0.587	0.000	0.000	0.000	0.000
13	A	32	PHE	0	-0.007	-0.003	10.498	0.183	0.183	0.000	0.000	0.000	0.000
14	A	33	PHE	0	0.003	-0.002	14.116	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	34	TYR	0	0.009	-0.011	17.486	0.715	0.715	0.000	0.000	0.000	0.000
16	A	35	ASN	0	-0.052	-0.021	17.649	1.063	1.063	0.000	0.000	0.000	0.000
17	A	36	ARG	1	0.919	0.967	12.884	21.788	21.788	0.000	0.000	0.000	0.000
18	A	37	SER	0	0.022	0.045	18.976	0.392	0.392	0.000	0.000	0.000	0.000
19	A	38	GLY	0	0.005	0.010	22.151	0.117	0.117	0.000	0.000	0.000	0.000
20	A	39	LYS	1	0.788	0.888	24.361	11.743	11.743	0.000	0.000	0.000	0.000
21	A	40	HIS	0	-0.035	-0.012	25.211	0.019	0.019	0.000	0.000	0.000	0.000
22	A	41	LEU	0	0.030	0.007	20.001	-0.132	-0.132	0.000	0.000	0.000	0.000
23	A	42	ALA	0	-0.040	-0.010	24.298	0.136	0.136	0.000	0.000	0.000	0.000
24	A	43	THR	0	0.018	-0.012	24.911	-0.545	-0.545	0.000	0.000	0.000	0.000
25	A	44	GLU	-1	-0.901	-0.946	26.798	-9.233	-9.233	0.000	0.000	0.000	0.000
26	A	45	TRP	0	-0.003	-0.011	30.487	0.087	0.087	0.000	0.000	0.000	0.000
27	A	46	ASN	0	0.035	0.013	33.427	0.464	0.464	0.000	0.000	0.000	0.000
28	A	47	THR	0	0.047	0.008	35.356	-0.041	-0.041	0.000	0.000	0.000	0.000
29	A	48	VAL	0	0.039	0.012	36.604	0.099	0.099	0.000	0.000	0.000	0.000
30	A	49	SER	0	-0.025	-0.007	33.649	-0.150	-0.150	0.000	0.000	0.000	0.000
31	A	50	LYS	1	0.947	0.978	35.630	8.106	8.106	0.000	0.000	0.000	0.000
32	A	51	LEU	0	-0.013	0.009	37.983	0.070	0.070	0.000	0.000	0.000	0.000
33	A	52	VAL	0	0.021	0.008	36.406	0.100	0.100	0.000	0.000	0.000	0.000
34	A	53	MET	0	0.035	0.028	35.123	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	54	GLY	0	0.000	0.004	37.397	0.077	0.077	0.000	0.000	0.000	0.000
36	A	55	LEU	0	-0.017	-0.002	40.985	0.158	0.158	0.000	0.000	0.000	0.000
37	A	56	GLY	0	0.083	0.037	39.131	0.114	0.114	0.000	0.000	0.000	0.000
38	A	57	ILE	0	-0.005	-0.002	36.894	0.083	0.083	0.000	0.000	0.000	0.000
39	A	58	THR	0	-0.046	-0.035	40.554	0.169	0.169	0.000	0.000	0.000	0.000
40	A	59	VAL	0	-0.020	-0.007	42.894	0.182	0.182	0.000	0.000	0.000	0.000
41	A	60	CYS	0	-0.019	-0.006	39.470	0.012	0.012	0.000	0.000	0.000	0.000
42	A	61	ILE	0	-0.001	0.002	42.085	0.080	0.080	0.000	0.000	0.000	0.000
43	A	62	PHE	0	-0.015	-0.006	44.666	0.151	0.151	0.000	0.000	0.000	0.000
44	A	63	ILE	0	-0.026	-0.005	42.542	0.134	0.134	0.000	0.000	0.000	0.000
45	A	64	MET	0	-0.021	-0.010	41.259	0.046	0.046	0.000	0.000	0.000	0.000
46	A	65	LEU	0	-0.007	0.004	45.508	0.105	0.105	0.000	0.000	0.000	0.000
47	A	66	ALA	0	0.001	-0.002	49.173	0.119	0.119	0.000	0.000	0.000	0.000
48	A	67	ASN	0	-0.021	-0.046	46.904	0.186	0.186	0.000	0.000	0.000	0.000
49	A	68	LEU	0	0.016	0.022	48.065	0.074	0.074	0.000	0.000	0.000	0.000
50	A	69	LEU	0	-0.006	0.002	50.410	0.112	0.112	0.000	0.000	0.000	0.000
51	A	70	VAL	0	0.005	-0.002	52.183	0.117	0.117	0.000	0.000	0.000	0.000
52	A	71	MET	0	-0.031	-0.008	48.013	0.043	0.043	0.000	0.000	0.000	0.000
53	A	72	VAL	0	0.008	0.009	52.861	0.077	0.077	0.000	0.000	0.000	0.000
54	A	73	ALA	0	-0.003	-0.008	55.355	0.115	0.115	0.000	0.000	0.000	0.000
55	A	74	ILE	0	-0.038	-0.038	54.445	0.118	0.118	0.000	0.000	0.000	0.000
56	A	75	TYR	0	-0.046	-0.004	55.471	0.043	0.043	0.000	0.000	0.000	0.000
57	A	76	VAL	0	0.015	-0.001	57.519	0.080	0.080	0.000	0.000	0.000	0.000
58	A	77	ASN	0	-0.039	-0.007	60.812	0.134	0.134	0.000	0.000	0.000	0.000
59	A	78	ARG	1	0.981	0.975	62.526	4.576	4.576	0.000	0.000	0.000	0.000
60	A	79	ARG	1	0.864	0.916	64.648	4.797	4.797	0.000	0.000	0.000	0.000
61	A	80	PHE	0	0.004	-0.004	59.140	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	81	HIS	0	0.047	0.052	59.143	-0.131	-0.131	0.000	0.000	0.000	0.000
63	A	82	PHE	0	-0.018	-0.034	59.871	0.061	0.061	0.000	0.000	0.000	0.000
64	A	83	PRO	0	0.006	-0.007	56.532	-0.068	-0.068	0.000	0.000	0.000	0.000
65	A	84	ILE	0	0.028	0.011	55.180	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	85	TYR	0	0.033	0.019	54.922	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	86	TYR	0	-0.026	-0.013	53.168	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	87	LEU	0	0.023	0.012	50.171	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	88	MET	0	-0.021	0.006	50.140	-0.072	-0.072	0.000	0.000	0.000	0.000
70	A	89	ALA	0	0.012	0.004	50.822	-0.082	-0.082	0.000	0.000	0.000	0.000
71	A	90	ASN	0	0.002	-0.007	45.281	-0.137	-0.137	0.000	0.000	0.000	0.000
72	A	91	LEU	0	-0.003	0.008	45.752	-0.158	-0.158	0.000	0.000	0.000	0.000
73	A	92	ALA	0	0.042	0.023	46.060	-0.123	-0.123	0.000	0.000	0.000	0.000
74	A	93	ALA	0	0.008	-0.004	45.225	-0.091	-0.091	0.000	0.000	0.000	0.000
75	A	94	ALA	0	-0.032	-0.011	42.051	-0.174	-0.174	0.000	0.000	0.000	0.000
76	A	95	ASP	-1	-0.768	-0.856	41.579	-7.248	-7.248	0.000	0.000	0.000	0.000
77	A	96	PHE	0	-0.055	-0.031	42.774	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	97	PHE	0	-0.041	-0.022	35.005	-0.110	-0.110	0.000	0.000	0.000	0.000
79	A	98	ALA	0	0.056	0.018	38.395	-0.228	-0.228	0.000	0.000	0.000	0.000
80	A	99	GLY	0	-0.001	0.005	38.441	-0.152	-0.152	0.000	0.000	0.000	0.000
81	A	100	LEU	0	0.017	0.002	35.620	-0.095	-0.095	0.000	0.000	0.000	0.000
82	A	101	ALA	0	-0.018	-0.007	34.436	-0.228	-0.228	0.000	0.000	0.000	0.000
83	A	102	TYR	0	0.038	0.006	34.026	-0.361	-0.361	0.000	0.000	0.000	0.000
84	A	103	PHE	0	0.021	0.012	35.537	-0.124	-0.124	0.000	0.000	0.000	0.000
85	A	104	TYR	0	-0.009	-0.008	27.162	-0.213	-0.213	0.000	0.000	0.000	0.000
86	A	105	LEU	0	0.030	0.020	30.243	-0.350	-0.350	0.000	0.000	0.000	0.000
87	A	106	MET	0	-0.030	0.002	31.457	-0.255	-0.255	0.000	0.000	0.000	0.000
88	A	107	PHE	0	-0.018	-0.008	31.019	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	108	ASN	0	-0.094	-0.055	27.385	-0.356	-0.356	0.000	0.000	0.000	0.000
90	A	109	THR	0	0.060	0.025	28.098	-0.359	-0.359	0.000	0.000	0.000	0.000
91	A	110	GLY	0	-0.002	-0.003	29.974	0.121	0.121	0.000	0.000	0.000	0.000
92	A	111	PRO	0	-0.022	0.004	27.334	-0.437	-0.437	0.000	0.000	0.000	0.000
93	A	112	ASN	0	-0.023	-0.023	26.165	-0.495	-0.495	0.000	0.000	0.000	0.000
94	A	113	THR	0	-0.008	-0.015	24.288	-0.169	-0.169	0.000	0.000	0.000	0.000
95	A	114	ARG	1	0.948	0.972	19.258	13.373	13.373	0.000	0.000	0.000	0.000
96	A	115	ARG	1	0.903	0.951	20.907	10.823	10.823	0.000	0.000	0.000	0.000
97	A	116	LEU	0	-0.038	0.011	22.004	0.035	0.035	0.000	0.000	0.000	0.000
98	A	117	THR	0	0.073	0.048	18.121	-0.437	-0.437	0.000	0.000	0.000	0.000
99	A	118	VAL	0	0.044	0.019	14.954	0.634	0.634	0.000	0.000	0.000	0.000
100	A	119	SER	0	0.018	0.012	18.218	0.417	0.417	0.000	0.000	0.000	0.000
101	A	120	THR	0	0.003	-0.017	20.622	0.593	0.593	0.000	0.000	0.000	0.000
102	A	121	TRP	0	0.008	-0.006	21.400	0.555	0.555	0.000	0.000	0.000	0.000
103	A	122	LEU	0	0.037	0.014	19.634	0.440	0.440	0.000	0.000	0.000	0.000
104	A	123	LEU	0	-0.023	0.009	23.695	0.484	0.484	0.000	0.000	0.000	0.000
105	A	124	ARG	1	0.916	0.952	25.821	11.971	11.971	0.000	0.000	0.000	0.000
106	A	125	GLN	0	-0.072	-0.019	26.335	0.269	0.269	0.000	0.000	0.000	0.000
107	A	126	GLY	0	0.121	0.061	27.514	0.345	0.345	0.000	0.000	0.000	0.000
108	A	127	LEU	0	-0.043	-0.012	29.100	0.422	0.422	0.000	0.000	0.000	0.000
109	A	128	ILE	0	0.027	0.015	31.725	0.354	0.354	0.000	0.000	0.000	0.000
110	A	129	ASP	-1	-0.748	-0.858	29.309	-10.333	-10.333	0.000	0.000	0.000	0.000
111	A	130	THR	0	-0.007	-0.025	32.474	0.272	0.272	0.000	0.000	0.000	0.000
112	A	131	SER	0	-0.086	-0.047	34.719	0.343	0.343	0.000	0.000	0.000	0.000
113	A	132	LEU	0	0.024	0.033	35.873	0.291	0.291	0.000	0.000	0.000	0.000
114	A	133	THR	0	0.044	0.000	35.568	0.265	0.265	0.000	0.000	0.000	0.000
115	A	134	ALA	0	0.021	0.011	38.227	0.210	0.210	0.000	0.000	0.000	0.000
116	A	135	SER	0	-0.025	-0.014	40.524	0.313	0.313	0.000	0.000	0.000	0.000
117	A	136	VAL	0	0.003	0.002	40.456	0.241	0.241	0.000	0.000	0.000	0.000
118	A	137	ALA	0	0.025	0.013	41.492	0.191	0.191	0.000	0.000	0.000	0.000
119	A	138	ASN	0	-0.016	-0.016	43.390	0.320	0.320	0.000	0.000	0.000	0.000
120	A	139	LEU	0	-0.007	0.005	45.361	0.201	0.201	0.000	0.000	0.000	0.000
121	A	140	LEU	0	0.035	0.011	44.105	0.167	0.167	0.000	0.000	0.000	0.000
122	A	141	ALA	0	-0.009	0.002	47.423	0.144	0.144	0.000	0.000	0.000	0.000
123	A	142	ILE	0	-0.034	-0.025	49.207	0.181	0.181	0.000	0.000	0.000	0.000
124	A	143	ALA	0	0.005	0.009	50.542	0.151	0.151	0.000	0.000	0.000	0.000
125	A	144	ILE	0	0.022	0.012	48.871	0.140	0.140	0.000	0.000	0.000	0.000
126	A	145	GLU	-1	-0.940	-0.974	52.957	-5.676	-5.676	0.000	0.000	0.000	0.000
127	A	146	ARG	1	0.820	0.893	55.324	5.573	5.573	0.000	0.000	0.000	0.000
128	A	147	HIS	0	-0.023	-0.004	55.502	0.088	0.088	0.000	0.000	0.000	0.000
129	A	148	ILE	0	0.008	0.001	55.009	0.109	0.109	0.000	0.000	0.000	0.000
130	A	149	THR	0	-0.112	-0.082	58.767	0.120	0.120	0.000	0.000	0.000	0.000
131	A	150	VAL	0	0.002	0.005	60.524	0.105	0.105	0.000	0.000	0.000	0.000
132	A	151	PHE	0	0.026	0.038	61.796	0.063	0.063	0.000	0.000	0.000	0.000
133	A	152	ARG	1	0.843	0.890	63.667	4.867	4.867	0.000	0.000	0.000	0.000
134	A	153	MET	0	-0.018	0.011	65.673	0.107	0.107	0.000	0.000	0.000	0.000
135	A	154	GLN	0	0.027	0.008	64.488	-0.054	-0.054	0.000	0.000	0.000	0.000
136	A	155	LEU	0	0.019	0.018	59.283	0.072	0.072	0.000	0.000	0.000	0.000
137	A	156	HIS	0	0.015	0.002	61.846	-0.113	-0.113	0.000	0.000	0.000	0.000
138	A	157	THR	0	0.058	0.024	62.156	0.054	0.054	0.000	0.000	0.000	0.000
139	A	158	ARG	1	0.958	0.983	61.113	5.127	5.127	0.000	0.000	0.000	0.000
140	A	159	MET	0	-0.001	0.008	59.465	-0.071	-0.071	0.000	0.000	0.000	0.000
141	A	160	SER	0	0.030	0.015	57.552	-0.124	-0.124	0.000	0.000	0.000	0.000
142	A	161	ASN	0	0.005	-0.002	56.274	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	162	ARG	1	0.927	0.963	54.849	5.356	5.356	0.000	0.000	0.000	0.000
144	A	163	ARG	1	0.977	0.986	53.070	5.493	5.493	0.000	0.000	0.000	0.000
145	A	164	VAL	0	0.046	0.028	51.633	-0.112	-0.112	0.000	0.000	0.000	0.000
146	A	165	VAL	0	0.013	0.015	49.409	-0.109	-0.109	0.000	0.000	0.000	0.000
147	A	166	VAL	0	0.001	0.004	47.852	-0.138	-0.138	0.000	0.000	0.000	0.000
148	A	167	VAL	0	0.023	0.009	46.896	-0.156	-0.156	0.000	0.000	0.000	0.000
149	A	168	ILE	0	0.009	0.006	46.242	-0.137	-0.137	0.000	0.000	0.000	0.000
150	A	169	VAL	0	0.015	0.007	43.126	-0.169	-0.169	0.000	0.000	0.000	0.000
151	A	170	VAL	0	-0.014	0.008	42.378	-0.223	-0.223	0.000	0.000	0.000	0.000
152	A	171	ILE	0	-0.019	-0.009	41.468	-0.197	-0.197	0.000	0.000	0.000	0.000
153	A	172	TRP	0	-0.001	-0.016	38.992	-0.265	-0.265	0.000	0.000	0.000	0.000
154	A	173	THR	0	-0.041	-0.023	37.891	-0.267	-0.267	0.000	0.000	0.000	0.000
155	A	174	MET	0	-0.024	-0.019	36.736	-0.184	-0.184	0.000	0.000	0.000	0.000
156	A	175	ALA	0	0.012	0.019	36.043	-0.231	-0.231	0.000	0.000	0.000	0.000
157	A	176	ILE	0	0.002	-0.004	33.289	-0.272	-0.272	0.000	0.000	0.000	0.000
158	A	177	VAL	0	-0.020	-0.012	32.210	-0.334	-0.334	0.000	0.000	0.000	0.000
159	A	178	MET	0	-0.048	-0.023	31.173	-0.376	-0.376	0.000	0.000	0.000	0.000
160	A	179	GLY	0	0.018	0.016	30.700	-0.272	-0.272	0.000	0.000	0.000	0.000
161	A	180	ALA	0	-0.042	-0.012	28.065	-0.389	-0.389	0.000	0.000	0.000	0.000
162	A	181	ILE	0	-0.005	-0.007	26.525	-0.496	-0.496	0.000	0.000	0.000	0.000
163	A	182	PRO	0	0.013	0.017	24.369	-0.473	-0.473	0.000	0.000	0.000	0.000
164	A	183	SER	0	-0.022	-0.024	22.564	-0.832	-0.832	0.000	0.000	0.000	0.000
165	A	184	VAL	0	-0.107	-0.048	22.584	-0.345	-0.345	0.000	0.000	0.000	0.000
166	A	185	GLY	0	0.034	0.019	19.848	0.038	0.038	0.000	0.000	0.000	0.000
167	A	186	TRP	0	-0.044	-0.008	20.274	-0.139	-0.139	0.000	0.000	0.000	0.000
168	A	187	ASN	0	-0.028	-0.031	19.006	0.151	0.151	0.000	0.000	0.000	0.000
169	A	188	CYS	0	-0.048	-0.017	17.882	-0.414	-0.414	0.000	0.000	0.000	0.000
170	A	189	ILE	0	-0.005	0.004	14.430	-1.138	-1.138	0.000	0.000	0.000	0.000
171	A	191	ASP	-1	-0.870	-0.920	12.110	-20.733	-20.733	0.000	0.000	0.000	0.000
172	A	192	ILE	0	-0.042	-0.042	10.795	1.039	1.039	0.000	0.000	0.000	0.000
173	A	193	GLU	-1	-0.966	-0.976	14.478	-19.644	-19.644	0.000	0.000	0.000	0.000
174	A	194	ASN	0	-0.071	-0.019	16.898	1.612	1.612	0.000	0.000	0.000	0.000
175	A	196	SER	0	0.048	0.043	20.342	0.398	0.398	0.000	0.000	0.000	0.000
176	A	197	ASN	0	0.007	-0.008	23.539	-0.639	-0.639	0.000	0.000	0.000	0.000
177	A	198	MET	0	-0.016	-0.018	25.348	0.018	0.018	0.000	0.000	0.000	0.000
178	A	199	ALA	0	-0.039	-0.026	25.253	0.115	0.115	0.000	0.000	0.000	0.000
179	A	200	PRO	0	0.001	0.006	20.872	-0.348	-0.348	0.000	0.000	0.000	0.000
180	A	201	LEU	0	0.006	0.004	18.301	-0.832	-0.832	0.000	0.000	0.000	0.000
181	A	202	TYR	0	-0.055	-0.061	20.118	-0.387	-0.387	0.000	0.000	0.000	0.000
182	A	203	SER	0	0.053	0.035	21.085	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	204	ASP	-1	-0.784	-0.918	22.458	-12.650	-12.650	0.000	0.000	0.000	0.000
184	A	205	SER	0	-0.026	-0.008	23.957	0.571	0.571	0.000	0.000	0.000	0.000
185	A	206	TYR	0	0.000	0.017	25.412	0.539	0.539	0.000	0.000	0.000	0.000
186	A	207	LEU	0	0.028	0.009	26.571	0.530	0.530	0.000	0.000	0.000	0.000
187	A	208	VAL	0	0.004	0.002	29.009	0.485	0.485	0.000	0.000	0.000	0.000
188	A	209	PHE	0	-0.018	-0.004	29.944	0.441	0.441	0.000	0.000	0.000	0.000
189	A	210	TRP	0	0.028	0.008	30.779	0.402	0.402	0.000	0.000	0.000	0.000
190	A	211	ALA	0	0.025	0.015	32.625	0.355	0.355	0.000	0.000	0.000	0.000
191	A	212	ILE	0	-0.009	-0.007	34.744	0.355	0.355	0.000	0.000	0.000	0.000
192	A	213	PHE	0	0.000	0.009	35.502	0.323	0.323	0.000	0.000	0.000	0.000
193	A	214	ASN	0	-0.017	-0.020	35.569	0.435	0.435	0.000	0.000	0.000	0.000
194	A	215	LEU	0	0.011	0.016	38.440	0.264	0.264	0.000	0.000	0.000	0.000
195	A	216	VAL	0	0.006	0.002	40.314	0.270	0.270	0.000	0.000	0.000	0.000
196	A	217	THR	0	-0.020	-0.030	40.537	0.229	0.229	0.000	0.000	0.000	0.000
197	A	218	PHE	0	-0.005	-0.016	41.442	0.201	0.201	0.000	0.000	0.000	0.000
198	A	219	VAL	0	0.021	0.018	44.871	0.215	0.215	0.000	0.000	0.000	0.000
199	A	220	VAL	0	0.001	-0.006	45.483	0.190	0.190	0.000	0.000	0.000	0.000
200	A	221	MET	0	-0.019	0.008	44.857	0.187	0.187	0.000	0.000	0.000	0.000
201	A	222	VAL	0	0.002	0.000	49.171	0.170	0.170	0.000	0.000	0.000	0.000
202	A	223	VAL	0	-0.005	-0.001	50.729	0.159	0.159	0.000	0.000	0.000	0.000
203	A	224	LEU	0	-0.016	0.003	50.248	0.141	0.141	0.000	0.000	0.000	0.000
204	A	225	TYR	0	0.033	-0.012	51.344	0.180	0.180	0.000	0.000	0.000	0.000
205	A	226	ALA	0	-0.001	0.009	55.126	0.124	0.124	0.000	0.000	0.000	0.000
206	A	227	HIS	0	0.031	0.030	56.508	0.068	0.068	0.000	0.000	0.000	0.000
207	A	228	ILE	0	-0.025	-0.010	56.708	0.108	0.108	0.000	0.000	0.000	0.000
208	A	229	PHE	0	-0.023	-0.034	57.912	0.093	0.093	0.000	0.000	0.000	0.000
209	A	230	GLY	0	0.019	0.023	60.917	0.087	0.087	0.000	0.000	0.000	0.000
210	A	231	TYR	0	0.032	0.022	62.485	0.099	0.099	0.000	0.000	0.000	0.000
211	A	232	VAL	0	-0.049	-0.032	64.014	0.081	0.081	0.000	0.000	0.000	0.000
212	A	1001	ALA	0	0.031	0.013	65.446	0.085	0.085	0.000	0.000	0.000	0.000
213	A	1002	ASP	-1	-0.856	-0.922	66.889	-4.741	-4.741	0.000	0.000	0.000	0.000
214	A	1003	LEU	0	-0.084	-0.037	67.687	0.107	0.107	0.000	0.000	0.000	0.000
215	A	1004	GLU	-1	-1.016	-1.013	69.034	-4.590	-4.590	0.000	0.000	0.000	0.000
216	A	1005	ASP	-1	-0.861	-0.922	71.335	-4.352	-4.352	0.000	0.000	0.000	0.000
217	A	1006	ASN	0	0.014	0.003	71.780	0.138	0.138	0.000	0.000	0.000	0.000
218	A	1007	TRP	0	-0.036	-0.028	74.539	0.093	0.093	0.000	0.000	0.000	0.000
219	A	1008	GLU	-1	-0.942	-0.958	75.561	-4.209	-4.209	0.000	0.000	0.000	0.000
220	A	1009	THR	0	0.009	0.002	76.648	0.090	0.090	0.000	0.000	0.000	0.000
221	A	1010	LEU	0	-0.017	-0.013	78.917	0.077	0.077	0.000	0.000	0.000	0.000
222	A	1011	ASN	0	-0.082	-0.076	79.560	0.106	0.106	0.000	0.000	0.000	0.000
223	A	1012	ASP	-1	-0.813	-0.887	81.671	-3.911	-3.911	0.000	0.000	0.000	0.000
224	A	1013	ASN	0	-0.068	-0.061	82.119	0.088	0.088	0.000	0.000	0.000	0.000
225	A	1014	LEU	0	-0.003	0.002	84.439	0.050	0.050	0.000	0.000	0.000	0.000
226	A	1015	LYS	1	0.866	0.926	83.473	3.925	3.925	0.000	0.000	0.000	0.000
227	A	1016	VAL	0	-0.041	-0.014	87.058	0.046	0.046	0.000	0.000	0.000	0.000
228	A	1017	ILE	0	-0.025	-0.005	87.861	0.046	0.046	0.000	0.000	0.000	0.000
229	A	1018	GLU	-1	-0.863	-0.940	89.433	-3.579	-3.579	0.000	0.000	0.000	0.000
230	A	1019	LYS	1	0.823	0.923	92.920	3.446	3.446	0.000	0.000	0.000	0.000
231	A	1020	ALA	0	-0.021	-0.008	94.860	0.003	0.003	0.000	0.000	0.000	0.000
232	A	1021	ASP	-1	-0.828	-0.902	95.141	-3.391	-3.391	0.000	0.000	0.000	0.000
233	A	1022	ASN	0	-0.012	-0.016	95.980	0.013	0.013	0.000	0.000	0.000	0.000
234	A	1023	ALA	0	0.063	0.007	96.363	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	1024	ALA	0	-0.034	-0.016	94.028	-0.031	-0.031	0.000	0.000	0.000	0.000
236	A	1025	GLN	0	0.041	0.023	91.525	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	1026	VAL	0	0.039	0.027	91.176	-0.035	-0.035	0.000	0.000	0.000	0.000
238	A	1027	LYS	1	0.900	0.963	90.380	3.404	3.404	0.000	0.000	0.000	0.000
239	A	1028	ASP	-1	-0.900	-0.939	87.206	-3.735	-3.735	0.000	0.000	0.000	0.000
240	A	1029	ALA	0	0.046	0.035	85.928	-0.057	-0.057	0.000	0.000	0.000	0.000
241	A	1030	LEU	0	0.007	-0.008	85.488	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	1031	THR	0	-0.050	-0.037	83.508	-0.040	-0.040	0.000	0.000	0.000	0.000
243	A	1032	LYS	1	0.944	0.972	81.580	3.862	3.862	0.000	0.000	0.000	0.000
244	A	1033	MET	0	-0.034	0.005	80.762	-0.066	-0.066	0.000	0.000	0.000	0.000
245	A	1034	ARG	1	0.876	0.923	80.994	3.857	3.857	0.000	0.000	0.000	0.000
246	A	1035	ALA	0	-0.017	-0.006	78.331	-0.041	-0.041	0.000	0.000	0.000	0.000
247	A	1036	ALA	0	0.089	0.048	76.338	-0.053	-0.053	0.000	0.000	0.000	0.000
248	A	1037	ALA	0	-0.029	-0.015	75.903	-0.056	-0.056	0.000	0.000	0.000	0.000
249	A	1038	LEU	0	-0.067	-0.040	76.393	-0.034	-0.034	0.000	0.000	0.000	0.000
250	A	1039	ASP	-1	-0.860	-0.916	72.491	-4.486	-4.486	0.000	0.000	0.000	0.000
251	A	1040	ALA	0	-0.003	-0.009	71.503	-0.072	-0.072	0.000	0.000	0.000	0.000
252	A	1041	GLN	0	-0.031	-0.007	71.591	-0.058	-0.058	0.000	0.000	0.000	0.000
253	A	1042	LYS	1	0.775	0.888	67.945	4.544	4.544	0.000	0.000	0.000	0.000
254	A	1043	ALA	-1	-0.896	-0.944	65.064	-5.002	-5.002	0.000	0.000	0.000	0.000
255	A	1058	MET	0	0.016	0.014	65.457	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	1059	LYS	1	0.957	0.996	70.162	4.271	4.271	0.000	0.000	0.000	0.000
257	A	1060	ASP	-1	-0.857	-0.937	73.112	-4.389	-4.389	0.000	0.000	0.000	0.000
258	A	1061	PHE	0	0.061	0.018	70.217	0.063	0.063	0.000	0.000	0.000	0.000
259	A	1062	ARG	1	0.880	0.942	70.220	4.538	4.538	0.000	0.000	0.000	0.000
260	A	1063	HIS	0	-0.005	-0.015	73.323	0.009	0.009	0.000	0.000	0.000	0.000
261	A	1064	GLY	0	-0.001	0.008	76.477	0.053	0.053	0.000	0.000	0.000	0.000
262	A	1065	PHE	0	-0.001	0.006	72.131	0.047	0.047	0.000	0.000	0.000	0.000
263	A	1066	ASP	-1	-0.888	-0.951	77.498	-4.071	-4.071	0.000	0.000	0.000	0.000
264	A	1067	ILE	0	-0.002	0.002	79.816	0.061	0.061	0.000	0.000	0.000	0.000
265	A	1068	LEU	0	0.005	0.000	79.561	0.055	0.055	0.000	0.000	0.000	0.000
266	A	1069	VAL	0	0.004	0.001	79.083	0.045	0.045	0.000	0.000	0.000	0.000
267	A	1070	GLY	0	0.021	0.009	82.279	0.040	0.040	0.000	0.000	0.000	0.000
268	A	1071	GLN	0	-0.013	-0.025	85.383	0.021	0.021	0.000	0.000	0.000	0.000
269	A	1072	ILE	0	-0.012	0.000	82.774	0.049	0.049	0.000	0.000	0.000	0.000
270	A	1073	ASP	-1	-0.865	-0.926	85.451	-3.739	-3.739	0.000	0.000	0.000	0.000
271	A	1074	ASP	-1	-0.848	-0.921	87.503	-3.555	-3.555	0.000	0.000	0.000	0.000
272	A	1075	ALA	0	-0.003	0.001	89.781	0.053	0.053	0.000	0.000	0.000	0.000
273	A	1076	LEU	0	-0.003	0.000	87.348	0.042	0.042	0.000	0.000	0.000	0.000
274	A	1077	LYS	1	0.832	0.907	89.062	3.656	3.656	0.000	0.000	0.000	0.000
275	A	1078	LEU	0	0.001	0.006	93.460	0.046	0.046	0.000	0.000	0.000	0.000
276	A	1079	ALA	0	0.040	0.010	93.229	0.040	0.040	0.000	0.000	0.000	0.000
277	A	1080	ASN	0	-0.086	-0.056	91.512	0.027	0.027	0.000	0.000	0.000	0.000
278	A	1081	GLU	-1	-0.852	-0.898	95.756	-3.200	-3.200	0.000	0.000	0.000	0.000
279	A	1082	GLY	0	0.018	0.015	98.523	0.037	0.037	0.000	0.000	0.000	0.000
280	A	1083	LYS	1	0.785	0.888	99.184	3.229	3.229	0.000	0.000	0.000	0.000
281	A	1084	VAL	0	0.023	0.005	97.289	-0.036	-0.036	0.000	0.000	0.000	0.000
282	A	1085	LYS	1	0.904	0.955	97.434	3.131	3.131	0.000	0.000	0.000	0.000
283	A	1086	GLU	-1	-0.825	-0.926	97.919	-3.227	-3.227	0.000	0.000	0.000	0.000
284	A	1087	ALA	0	0.016	0.015	93.726	-0.035	-0.035	0.000	0.000	0.000	0.000
285	A	1088	GLN	0	-0.022	-0.021	93.159	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	1089	ALA	0	-0.031	-0.017	93.974	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	1090	ALA	0	-0.006	-0.008	91.739	-0.023	-0.023	0.000	0.000	0.000	0.000
288	A	1091	ALA	0	0.034	0.029	89.575	-0.050	-0.050	0.000	0.000	0.000	0.000
289	A	1092	GLU	-1	-0.772	-0.892	89.335	-3.605	-3.605	0.000	0.000	0.000	0.000
290	A	1093	GLN	0	-0.041	-0.006	90.100	-0.046	-0.046	0.000	0.000	0.000	0.000
291	A	1094	LEU	0	0.038	0.043	83.681	-0.041	-0.041	0.000	0.000	0.000	0.000
292	A	1095	LYS	1	0.762	0.873	85.653	3.549	3.549	0.000	0.000	0.000	0.000
293	A	1096	THR	0	-0.051	-0.044	86.130	-0.038	-0.038	0.000	0.000	0.000	0.000
294	A	1097	THR	0	0.007	0.009	83.573	-0.027	-0.027	0.000	0.000	0.000	0.000
295	A	1098	ARG	1	0.934	0.962	81.357	3.828	3.828	0.000	0.000	0.000	0.000
296	A	1099	ASN	0	-0.003	-0.003	81.308	-0.093	-0.093	0.000	0.000	0.000	0.000
297	A	1100	ALA	0	0.025	0.027	82.397	-0.032	-0.032	0.000	0.000	0.000	0.000
298	A	1101	TYR	0	-0.005	-0.010	77.124	-0.040	-0.040	0.000	0.000	0.000	0.000
299	A	1102	ILE	0	-0.008	0.003	77.259	-0.070	-0.070	0.000	0.000	0.000	0.000
300	A	1103	GLN	0	-0.045	-0.026	77.827	-0.028	-0.028	0.000	0.000	0.000	0.000
301	A	1104	LYS	1	0.903	0.973	73.721	4.318	4.318	0.000	0.000	0.000	0.000
302	A	1105	TYR	0	0.004	-0.023	68.788	-0.060	-0.060	0.000	0.000	0.000	0.000
303	A	1106	LEU	0	0.028	0.024	72.802	-0.077	-0.077	0.000	0.000	0.000	0.000
304	A	248	ARG	1	0.944	0.974	73.424	4.228	4.228	0.000	0.000	0.000	0.000
305	A	249	ASN	0	-0.058	-0.035	70.383	-0.090	-0.090	0.000	0.000	0.000	0.000
306	A	250	ARG	1	1.043	1.020	68.404	4.406	4.406	0.000	0.000	0.000	0.000
307	A	251	ASP	-1	-0.821	-0.906	67.734	-4.559	-4.559	0.000	0.000	0.000	0.000
308	A	252	THR	0	-0.082	-0.049	66.810	-0.082	-0.082	0.000	0.000	0.000	0.000
309	A	253	MET	0	0.038	0.039	63.579	-0.141	-0.141	0.000	0.000	0.000	0.000
310	A	254	MET	0	0.066	0.034	62.998	-0.120	-0.120	0.000	0.000	0.000	0.000
311	A	255	SER	0	-0.012	-0.009	63.301	-0.061	-0.061	0.000	0.000	0.000	0.000
312	A	256	LEU	0	0.012	0.014	59.238	-0.068	-0.068	0.000	0.000	0.000	0.000
313	A	257	LEU	0	0.002	0.006	58.320	-0.109	-0.109	0.000	0.000	0.000	0.000
314	A	258	LYS	1	0.881	0.926	58.351	5.092	5.092	0.000	0.000	0.000	0.000
315	A	259	THR	0	-0.037	-0.025	57.108	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	260	VAL	0	0.023	0.011	53.632	-0.097	-0.097	0.000	0.000	0.000	0.000
317	A	261	VAL	0	0.023	0.013	53.638	-0.122	-0.122	0.000	0.000	0.000	0.000
318	A	262	ILE	0	-0.036	-0.004	53.860	-0.058	-0.058	0.000	0.000	0.000	0.000
319	A	263	VAL	0	-0.018	-0.003	49.972	-0.089	-0.089	0.000	0.000	0.000	0.000
320	A	264	LEU	0	0.001	-0.001	48.464	-0.127	-0.127	0.000	0.000	0.000	0.000
321	A	265	GLY	0	0.020	0.008	48.946	-0.125	-0.125	0.000	0.000	0.000	0.000
322	A	266	ALA	0	-0.028	-0.015	49.597	-0.088	-0.088	0.000	0.000	0.000	0.000
323	A	267	PHE	0	0.036	0.018	41.604	-0.122	-0.122	0.000	0.000	0.000	0.000
324	A	268	ILE	0	0.015	-0.001	44.712	-0.176	-0.176	0.000	0.000	0.000	0.000
325	A	269	ILE	0	-0.025	0.001	45.129	-0.136	-0.136	0.000	0.000	0.000	0.000
326	A	270	CYS	0	-0.051	-0.001	43.178	-0.039	-0.039	0.000	0.000	0.000	0.000
327	A	271	TRP	0	0.049	0.014	36.714	-0.277	-0.277	0.000	0.000	0.000	0.000
328	A	272	THR	0	-0.032	-0.029	39.970	-0.230	-0.230	0.000	0.000	0.000	0.000
329	A	273	PRO	0	-0.006	0.001	40.373	-0.167	-0.167	0.000	0.000	0.000	0.000
330	A	274	GLY	0	0.040	0.018	37.361	-0.186	-0.186	0.000	0.000	0.000	0.000
331	A	275	LEU	0	-0.021	-0.012	35.737	-0.299	-0.299	0.000	0.000	0.000	0.000
332	A	276	VAL	0	0.006	-0.003	35.981	-0.178	-0.178	0.000	0.000	0.000	0.000
333	A	277	LEU	0	-0.015	-0.002	34.161	-0.159	-0.159	0.000	0.000	0.000	0.000
334	A	278	LEU	0	0.000	-0.012	30.627	-0.267	-0.267	0.000	0.000	0.000	0.000
335	A	279	LEU	0	0.000	0.009	31.376	-0.287	-0.287	0.000	0.000	0.000	0.000
336	A	280	LEU	0	-0.013	-0.014	32.757	-0.168	-0.168	0.000	0.000	0.000	0.000
337	A	281	ASP	-1	-0.806	-0.913	27.768	-11.521	-11.521	0.000	0.000	0.000	0.000
338	A	282	VAL	0	-0.014	0.000	27.128	-0.334	-0.334	0.000	0.000	0.000	0.000
339	A	283	CYS	0	-0.062	-0.029	28.968	-0.054	-0.054	0.000	0.000	0.000	0.000
340	A	284	CYS	0	-0.124	-0.033	32.049	0.530	0.530	0.000	0.000	0.000	0.000
341	A	285	PRO	0	0.058	0.031	28.861	-0.028	-0.028	0.000	0.000	0.000	0.000
342	A	286	GLN	0	-0.036	-0.043	30.580	0.122	0.122	0.000	0.000	0.000	0.000
343	A	288	ASP	-1	-0.785	-0.861	35.111	-8.198	-8.198	0.000	0.000	0.000	0.000
344	A	289	VAL	0	-0.039	-0.013	33.323	-0.366	-0.366	0.000	0.000	0.000	0.000
345	A	290	LEU	0	0.038	0.037	31.146	0.272	0.272	0.000	0.000	0.000	0.000
346	A	291	ALA	0	-0.027	-0.028	33.974	-0.109	-0.109	0.000	0.000	0.000	0.000
347	A	292	TYR	0	-0.125	-0.098	35.869	0.127	0.127	0.000	0.000	0.000	0.000
348	A	293	GLU	-1	-0.779	-0.882	30.871	-10.301	-10.301	0.000	0.000	0.000	0.000
349	A	294	LYS	1	0.930	0.954	34.076	9.212	9.212	0.000	0.000	0.000	0.000
350	A	295	PHE	0	0.002	-0.002	36.611	0.134	0.134	0.000	0.000	0.000	0.000
351	A	296	PHE	0	0.043	0.014	37.877	0.196	0.196	0.000	0.000	0.000	0.000
352	A	297	LEU	0	0.004	0.022	34.543	0.070	0.070	0.000	0.000	0.000	0.000
353	A	298	LEU	0	0.014	-0.001	37.589	0.114	0.114	0.000	0.000	0.000	0.000
354	A	299	LEU	0	-0.041	-0.010	40.563	0.185	0.185	0.000	0.000	0.000	0.000
355	A	300	ALA	0	0.011	0.002	39.228	0.176	0.176	0.000	0.000	0.000	0.000
356	A	301	GLU	-1	-0.859	-0.935	39.520	-7.853	-7.853	0.000	0.000	0.000	0.000
357	A	302	PHE	0	-0.007	-0.023	41.467	0.164	0.164	0.000	0.000	0.000	0.000
358	A	303	ASN	0	0.039	0.000	44.604	0.095	0.095	0.000	0.000	0.000	0.000
359	A	304	SER	0	0.037	-0.008	43.096	0.088	0.088	0.000	0.000	0.000	0.000
360	A	305	ALA	0	-0.025	-0.007	45.316	0.094	0.094	0.000	0.000	0.000	0.000
361	A	306	MET	0	-0.045	-0.009	47.861	0.146	0.146	0.000	0.000	0.000	0.000
362	A	307	ASN	0	0.010	-0.005	47.491	0.243	0.243	0.000	0.000	0.000	0.000
363	A	308	PRO	0	-0.013	-0.013	49.802	0.159	0.159	0.000	0.000	0.000	0.000
364	A	309	ILE	0	-0.003	0.004	52.315	0.161	0.161	0.000	0.000	0.000	0.000
365	A	310	ILE	0	-0.008	-0.004	52.207	0.161	0.161	0.000	0.000	0.000	0.000
366	A	311	TYR	0	0.032	-0.005	51.709	0.164	0.164	0.000	0.000	0.000	0.000
367	A	312	SER	0	-0.009	0.004	57.367	0.156	0.156	0.000	0.000	0.000	0.000
368	A	313	TYR	0	0.039	0.035	57.445	0.129	0.129	0.000	0.000	0.000	0.000
369	A	314	ARG	1	0.861	0.951	59.411	5.382	5.382	0.000	0.000	0.000	0.000
370	A	315	ASP	-1	-0.844	-0.937	60.552	-5.190	-5.190	0.000	0.000	0.000	0.000
371	A	316	LYS	1	0.877	0.948	62.585	4.899	4.899	0.000	0.000	0.000	0.000
372	A	317	GLU	-1	-0.806	-0.887	64.169	-4.772	-4.772	0.000	0.000	0.000	0.000
373	A	318	MET	0	0.024	0.034	57.886	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	319	SER	0	0.033	0.001	61.712	-0.026	-0.026	0.000	0.000	0.000	0.000
375	A	320	ALA	0	-0.078	-0.037	63.295	0.029	0.029	0.000	0.000	0.000	0.000
376	A	321	THR	0	-0.003	-0.017	60.994	0.031	0.031	0.000	0.000	0.000	0.000
377	A	322	PHE	0	0.033	0.004	55.351	-0.021	-0.021	0.000	0.000	0.000	0.000
378	A	323	ARG	1	0.912	0.957	60.858	4.737	4.737	0.000	0.000	0.000	0.000
379	A	324	GLN	0	-0.042	-0.018	63.396	0.062	0.062	0.000	0.000	0.000	0.000
380	A	325	ILE	0	-0.028	-0.005	57.057	-0.008	-0.008	0.000	0.000	0.000	0.000
381	A	326	LEU	0	-0.051	-0.028	59.493	-0.063	-0.063	0.000	0.000	0.000	0.000
382	A	327	GLY	-1	-0.940	-0.938	61.556	-4.990	-4.990	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:ASN)