FMO DATABASE

FMODB ID: VZRJ1

Calculation Name: 6UHC-A-Other547

Preferred Name: Actin-related protein 2/3 complex subunit 1B

Target Type: SINGLE PROTEIN

Ligand Name: adenosine-5'-triphosphate

Ligand 3-letter code: ATP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6UHC

Chain ID: A

ChEMBL ID: CHEMBL4295656

UniProt ID: O15143

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	413
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7142465.675059
FMO2-HF: Nuclear repulsion	6978010.81125
FMO2-HF: Total energy	-164454.86381
FMO2-MP2: Total energy	-164933.785294

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
-171.926	-167.185	0.088	-2.544	-2.285	-0.018

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.903 / q_NPA : 0.940

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	LEU	0	0.016	0.009	3.203	13.150	15.091	0.008	-0.887	-1.062	-0.003
4	A	6	PRO	0	0.014	0.026	3.118	-18.611	-17.352	0.019	-0.809	-0.470	-0.007
5	A	7	ALA	0	0.053	0.038	5.282	1.723	1.781	-0.001	0.000	-0.056	0.000
389	A	391	TYR	0	-0.029	-0.027	3.337	-11.380	-9.897	0.062	-0.848	-0.697	-0.008
6	A	8	CYS	0	-0.024	0.001	6.852	2.189	2.189	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.006	-0.002	10.558	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.010	0.002	13.234	1.067	1.067	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.804	-0.882	16.884	-14.231	-14.231	0.000	0.000	0.000	0.000
10	A	12	CYS	0	0.007	0.009	20.107	0.250	0.250	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.057	0.035	23.240	0.291	0.291	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.044	-0.035	26.631	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.050	0.038	30.162	0.153	0.153	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.015	-0.015	26.741	0.151	0.151	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.012	0.017	21.566	-0.274	-0.274	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.775	0.890	20.432	13.994	13.994	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.034	0.020	17.215	-0.548	-0.548	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.035	-0.003	14.884	0.813	0.813	0.000	0.000	0.000	0.000
19	A	21	TYR	0	-0.029	-0.019	9.216	-1.434	-1.434	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.020	0.004	7.759	1.673	1.673	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.017	0.023	9.378	-2.036	-2.036	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.052	-0.013	11.214	1.752	1.752	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.049	0.016	14.281	-0.215	-0.215	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.950	-0.986	17.677	-13.273	-13.273	0.000	0.000	0.000	0.000
25	A	27	PRO	0	-0.076	-0.019	17.315	-0.815	-0.815	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.014	-0.021	14.792	1.441	1.441	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.033	0.011	18.467	0.926	0.926	0.000	0.000	0.000	0.000
28	A	30	ILE	0	-0.044	-0.019	21.023	-0.349	-0.349	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.037	0.024	23.463	0.384	0.384	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.016	0.004	26.121	-0.146	-0.146	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.033	-0.020	27.031	-0.384	-0.384	0.000	0.000	0.000	0.000
32	A	34	CYS	0	-0.056	-0.022	28.245	0.195	0.195	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.069	0.024	28.626	-0.286	-0.286	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.040	-0.007	31.172	0.341	0.341	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.038	0.021	33.369	-0.163	-0.163	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.925	0.945	35.654	8.468	8.468	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.809	-0.897	38.955	-7.196	-7.196	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.034	-0.025	41.657	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	41	ALA	0	-0.048	-0.025	40.399	0.117	0.117	0.000	0.000	0.000	0.000
40	A	42	LYS	0	0.042	0.036	34.536	-0.073	-0.073	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.016	-0.023	39.306	0.011	0.011	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.012	0.032	42.375	0.174	0.174	0.000	0.000	0.000	0.000
43	A	45	ASP	-1	-0.835	-0.939	44.316	-6.960	-6.960	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.052	-0.024	47.013	0.257	0.257	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.002	0.000	49.893	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.028	-0.007	45.870	0.057	0.057	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.887	0.952	42.197	7.215	7.215	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.932	0.968	39.361	7.995	7.995	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.075	-0.033	42.991	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	52	MET	0	0.006	-0.002	35.974	0.012	0.012	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.766	0.864	35.005	8.995	8.995	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.074	0.054	37.689	-0.166	-0.166	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.005	-0.003	33.337	-0.102	-0.102	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.882	-0.944	34.022	-8.483	-8.483	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.872	-0.932	31.704	-9.738	-9.738	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.054	0.019	28.250	-0.264	-0.264	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.833	-0.863	31.183	-8.931	-8.931	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.046	-0.035	26.732	0.281	0.281	0.000	0.000	0.000	0.000
59	A	61	PHE	0	-0.009	-0.001	30.163	-0.155	-0.155	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.037	0.011	25.514	0.163	0.163	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.033	0.017	28.609	0.003	0.003	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.878	-0.955	29.477	-10.145	-10.145	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.904	-0.936	29.065	-10.525	-10.525	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.038	-0.051	32.015	0.232	0.232	0.000	0.000	0.000	0.000
65	A	67	ILE	0	-0.025	-0.011	33.785	0.173	0.173	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.926	-0.954	35.811	-7.730	-7.730	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.797	0.937	34.005	9.393	9.393	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.008	-0.003	38.502	0.077	0.077	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.042	-0.024	41.031	0.213	0.213	0.000	0.000	0.000	0.000
70	A	72	TYR	0	-0.106	-0.085	35.735	0.093	0.093	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.011	0.008	39.088	0.089	0.089	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.017	-0.001	34.732	-0.126	-0.126	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.867	0.946	33.982	8.703	8.703	0.000	0.000	0.000	0.000
74	A	76	TRP	0	0.028	0.006	31.637	-0.284	-0.284	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.016	0.024	28.744	0.270	0.270	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.044	0.032	25.982	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.905	0.961	30.444	9.009	9.009	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.016	-0.024	32.578	-0.249	-0.249	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.006	0.002	28.714	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	82	ILE	0	0.006	0.003	27.869	-0.473	-0.473	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.003	0.005	25.935	0.161	0.161	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.945	-0.976	29.302	-8.799	-8.799	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.877	-0.949	31.838	-9.682	-9.682	0.000	0.000	0.000	0.000
84	A	86	TRP	0	0.063	0.004	24.533	-0.461	-0.461	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.814	-0.868	27.822	-10.588	-10.588	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.039	-0.038	28.675	-0.251	-0.251	0.000	0.000	0.000	0.000
87	A	89	MET	0	-0.024	-0.011	23.056	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.784	-0.866	23.382	-14.318	-14.318	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.813	0.867	23.845	9.829	9.829	0.000	0.000	0.000	0.000
90	A	92	PHE	0	-0.045	-0.022	23.122	-0.220	-0.220	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.006	-0.011	17.452	-0.463	-0.463	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.832	-0.904	19.948	-13.380	-13.380	0.000	0.000	0.000	0.000
93	A	95	GLN	0	-0.041	-0.041	20.799	-0.590	-0.590	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.027	-0.011	17.822	-0.329	-0.329	0.000	0.000	0.000	0.000
95	A	97	ILE	0	0.010	0.013	15.371	-0.999	-0.999	0.000	0.000	0.000	0.000
96	A	98	PHE	0	0.037	0.006	16.934	-0.702	-0.702	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.798	0.906	19.159	11.809	11.809	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.044	-0.028	19.998	0.097	0.097	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.019	-0.010	13.799	-0.302	-0.302	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.875	0.960	14.959	15.016	15.016	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.029	-0.007	11.973	-0.893	-0.893	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.825	-0.910	11.626	-19.431	-19.431	0.000	0.000	0.000	0.000
103	A	105	PRO	0	-0.044	-0.027	11.069	-2.769	-2.769	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.815	-0.908	11.245	-21.587	-21.587	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.951	-0.971	7.350	-31.974	-31.974	0.000	0.000	0.000	0.000
106	A	108	HIS	1	0.724	0.847	5.983	28.151	28.151	0.000	0.000	0.000	0.000
107	A	109	TYR	0	0.052	0.028	6.052	1.756	1.756	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.024	0.005	8.051	-0.374	-0.374	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.040	-0.011	11.206	0.449	0.449	0.000	0.000	0.000	0.000
110	A	112	LEU	0	0.041	0.026	13.163	0.516	0.516	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.045	-0.049	16.906	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.768	-0.867	19.921	-13.217	-13.217	0.000	0.000	0.000	0.000
113	A	115	PRO	0	-0.003	-0.004	23.339	0.058	0.058	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.021	-0.011	26.459	-0.151	-0.151	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.020	-0.017	27.812	0.015	0.015	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.008	0.022	24.307	0.681	0.681	0.000	0.000	0.000	0.000
117	A	119	THR	0	0.074	0.032	27.555	-0.306	-0.306	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.036	-0.009	26.878	-0.335	-0.335	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.949	-0.973	27.090	-9.908	-9.908	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.046	-0.030	26.821	0.462	0.462	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.800	0.885	22.064	13.011	13.011	0.000	0.000	0.000	0.000
122	A	124	GLU	0	-0.017	-0.042	22.615	-0.644	-0.644	0.000	0.000	0.000	0.000
123	A	125	TYR	0	0.029	0.023	23.526	-0.286	-0.286	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.027	-0.025	20.710	-0.052	-0.052	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.030	-0.014	19.117	-0.838	-0.838	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.889	-0.939	19.530	-12.680	-12.680	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.021	0.010	21.482	-0.353	-0.353	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.081	-0.054	15.980	-0.904	-0.904	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.039	-0.034	13.495	-0.996	-0.996	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.908	-0.947	17.808	-13.423	-13.423	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.060	-0.043	20.844	0.186	0.186	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.027	-0.027	16.512	-0.132	-0.132	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.060	-0.040	15.325	-0.809	-0.809	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.028	0.030	12.042	-1.357	-1.357	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.003	0.006	8.019	0.412	0.412	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.010	-0.015	9.798	0.361	0.361	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.028	0.007	10.538	-1.052	-1.052	0.000	0.000	0.000	0.000
138	A	140	TYR	0	0.015	-0.013	12.217	0.863	0.863	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.037	0.031	13.995	0.009	0.009	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.002	-0.008	16.626	0.282	0.282	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.048	0.021	18.576	0.633	0.633	0.000	0.000	0.000	0.000
142	A	144	GLN	0	-0.003	-0.024	21.981	-0.318	-0.318	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.019	-0.005	23.497	0.008	0.008	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.044	0.029	20.373	0.235	0.235	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.027	-0.009	17.553	-0.055	-0.055	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.033	0.012	20.912	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.006	0.005	24.208	0.203	0.203	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.046	0.024	19.830	0.175	0.175	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.021	0.003	21.385	-0.254	-0.254	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.045	-0.029	22.292	0.378	0.378	0.000	0.000	0.000	0.000
151	A	153	TRP	0	0.052	0.005	20.738	0.243	0.243	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.025	-0.003	22.235	0.088	0.088	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.049	-0.005	24.869	0.289	0.289	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.855	0.931	28.724	10.188	10.188	0.000	0.000	0.000	0.000
155	A	157	GLN	0	0.022	0.005	24.171	-0.095	-0.095	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.015	0.012	27.284	-0.093	-0.093	0.000	0.000	0.000	0.000
157	A	159	GLY	0	-0.053	-0.016	29.901	0.214	0.214	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.822	-0.930	29.155	-9.754	-9.754	0.000	0.000	0.000	0.000
159	A	161	ARG	1	0.776	0.880	22.490	13.465	13.465	0.000	0.000	0.000	0.000
160	A	162	THR	0	0.041	0.021	26.101	-0.127	-0.127	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.028	0.018	21.638	0.024	0.024	0.000	0.000	0.000	0.000
162	A	164	THR	0	0.050	0.035	26.304	0.043	0.043	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.008	0.003	30.084	0.118	0.118	0.000	0.000	0.000	0.000
164	A	166	THR	0	-0.025	-0.012	31.617	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.014	0.000	27.647	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	168	ILE	0	-0.016	-0.007	30.946	0.247	0.247	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.858	-0.915	27.403	-11.766	-11.766	0.000	0.000	0.000	0.000
168	A	170	SER	0	0.004	-0.017	30.728	0.368	0.368	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.054	0.022	30.778	-0.191	-0.191	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.916	-0.968	31.434	-9.046	-9.046	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.011	-0.015	32.765	0.286	0.286	0.000	0.000	0.000	0.000
172	A	174	VAL	0	0.023	0.008	32.413	0.227	0.227	0.000	0.000	0.000	0.000
173	A	175	THR	0	0.003	-0.006	33.603	-0.358	-0.358	0.000	0.000	0.000	0.000
174	A	176	HIS	0	0.007	0.004	32.283	0.313	0.313	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.002	0.000	33.656	-0.193	-0.193	0.000	0.000	0.000	0.000
176	A	178	ILE	0	0.019	-0.001	29.389	0.112	0.112	0.000	0.000	0.000	0.000
177	A	179	PRO	0	0.001	0.011	32.136	-0.175	-0.175	0.000	0.000	0.000	0.000
178	A	180	VAL	0	-0.010	-0.013	26.788	-0.093	-0.093	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.030	-0.036	29.823	0.277	0.277	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.940	-0.968	27.570	-10.685	-10.685	0.000	0.000	0.000	0.000
181	A	183	GLY	0	0.077	0.053	24.359	-0.217	-0.217	0.000	0.000	0.000	0.000
182	A	184	TYR	0	-0.024	-0.015	25.022	-0.185	-0.185	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.018	-0.003	26.812	0.297	0.297	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.002	0.000	29.343	0.136	0.136	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.029	0.001	32.450	0.139	0.139	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.042	-0.018	33.391	0.196	0.196	0.000	0.000	0.000	0.000
187	A	189	CYS	0	-0.042	-0.022	36.137	0.257	0.257	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.007	0.006	31.633	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.844	0.915	35.907	7.705	7.705	0.000	0.000	0.000	0.000
190	A	192	HIS	0	0.012	0.011	36.868	-0.275	-0.275	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.004	-0.006	38.070	0.252	0.252	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.034	-0.009	39.035	-0.208	-0.208	0.000	0.000	0.000	0.000
193	A	195	ILE	0	0.004	0.012	40.005	0.141	0.141	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.004	0.022	35.627	-0.245	-0.245	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.029	0.013	35.688	0.201	0.201	0.000	0.000	0.000	0.000
196	A	198	ARG	1	0.980	0.998	36.681	8.393	8.393	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.829	-0.915	38.534	-7.798	-7.798	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.011	0.009	38.984	0.211	0.211	0.000	0.000	0.000	0.000
199	A	201	THR	0	-0.055	-0.043	38.883	0.105	0.105	0.000	0.000	0.000	0.000
200	A	202	TYR	0	-0.017	-0.005	41.582	0.126	0.126	0.000	0.000	0.000	0.000
201	A	203	PHE	0	0.033	0.010	44.361	0.150	0.150	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.010	-0.009	42.726	0.150	0.150	0.000	0.000	0.000	0.000
203	A	205	GLN	0	0.046	0.015	45.245	0.115	0.115	0.000	0.000	0.000	0.000
204	A	206	GLN	0	-0.052	-0.015	46.999	0.023	0.023	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.031	0.009	48.805	0.114	0.114	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.038	-0.014	46.735	0.083	0.083	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.883	0.936	48.396	6.643	6.643	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.915	-0.948	52.982	-5.841	-5.841	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.696	0.815	51.502	6.229	6.229	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.823	-0.905	52.019	-5.911	-5.911	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.004	-0.008	54.854	0.025	0.025	0.000	0.000	0.000	0.000
212	A	214	GLY	0	-0.025	-0.017	54.497	-0.048	-0.048	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.007	0.003	48.296	-0.089	-0.089	0.000	0.000	0.000	0.000
214	A	216	PRO	0	-0.025	-0.004	48.220	0.087	0.087	0.000	0.000	0.000	0.000
215	A	217	PRO	0	-0.009	-0.019	48.370	-0.127	-0.127	0.000	0.000	0.000	0.000
216	A	218	GLU	-1	-0.878	-0.931	45.286	-6.946	-6.946	0.000	0.000	0.000	0.000
217	A	219	GLN	0	-0.012	-0.014	43.762	0.008	0.008	0.000	0.000	0.000	0.000
218	A	220	SER	0	-0.012	0.003	44.895	0.018	0.018	0.000	0.000	0.000	0.000
219	A	221	LEU	0	0.012	0.001	41.112	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	222	GLU	-1	-0.880	-0.923	39.823	-7.942	-7.942	0.000	0.000	0.000	0.000
221	A	223	THR	0	0.013	-0.014	41.148	-0.089	-0.089	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.018	0.017	43.326	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.864	0.921	33.497	9.293	9.293	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.002	0.003	39.141	-0.137	-0.137	0.000	0.000	0.000	0.000
225	A	227	VAL	0	-0.001	-0.010	40.323	-0.052	-0.052	0.000	0.000	0.000	0.000
226	A	228	LYS	1	0.910	0.968	36.350	8.588	8.588	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.935	-0.964	33.470	-9.521	-9.521	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.917	0.972	37.288	7.681	7.681	0.000	0.000	0.000	0.000
229	A	231	TYR	0	0.000	-0.006	39.482	0.066	0.066	0.000	0.000	0.000	0.000
230	A	232	SER	0	0.024	0.016	41.332	0.137	0.137	0.000	0.000	0.000	0.000
231	A	233	TYR	0	-0.150	-0.078	40.940	-0.237	-0.237	0.000	0.000	0.000	0.000
232	A	234	VAL	0	0.038	0.034	41.535	0.166	0.166	0.000	0.000	0.000	0.000
233	A	235	CYS	0	-0.023	0.009	44.073	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	PRO	0	-0.004	-0.018	47.431	-0.037	-0.037	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.825	-0.936	49.114	-5.870	-5.870	0.000	0.000	0.000	0.000
236	A	238	LEU	0	0.071	0.047	50.435	-0.024	-0.024	0.000	0.000	0.000	0.000
237	A	239	VAL	0	0.028	0.023	53.220	0.025	0.025	0.000	0.000	0.000	0.000
238	A	240	LYS	1	0.935	0.959	54.928	5.798	5.798	0.000	0.000	0.000	0.000
239	A	241	GLU	-1	-0.810	-0.862	50.139	-6.438	-6.438	0.000	0.000	0.000	0.000
240	A	242	PHE	0	0.064	0.011	53.577	0.003	0.003	0.000	0.000	0.000	0.000
241	A	243	ASN	0	0.026	0.025	56.084	0.108	0.108	0.000	0.000	0.000	0.000
242	A	244	LYS	1	0.816	0.903	51.547	6.298	6.298	0.000	0.000	0.000	0.000
243	A	245	TYR	0	-0.042	-0.049	49.285	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.809	-0.881	56.106	-5.486	-5.486	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.087	-0.041	59.699	0.123	0.123	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.880	-0.926	57.345	-5.576	-5.576	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.093	0.052	56.967	0.035	0.035	0.000	0.000	0.000	0.000
248	A	250	SER	0	-0.037	-0.012	55.484	-0.173	-0.173	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.832	0.901	54.045	5.496	5.496	0.000	0.000	0.000	0.000
250	A	252	TRP	0	-0.059	-0.028	49.197	-0.223	-0.223	0.000	0.000	0.000	0.000
251	A	253	ILE	0	0.038	0.031	50.733	-0.178	-0.178	0.000	0.000	0.000	0.000
252	A	254	LYS	1	0.784	0.893	47.632	6.396	6.396	0.000	0.000	0.000	0.000
253	A	255	GLN	0	0.006	-0.016	50.103	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	256	TYR	0	-0.039	-0.011	42.835	-0.129	-0.129	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.016	-0.034	47.221	0.137	0.137	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.017	0.014	45.422	-0.199	-0.199	0.000	0.000	0.000	0.000
257	A	259	ILE	0	-0.027	-0.013	44.856	0.156	0.156	0.000	0.000	0.000	0.000
258	A	260	ASN	0	0.040	0.028	45.871	-0.168	-0.168	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.025	-0.003	44.589	0.018	0.018	0.000	0.000	0.000	0.000
260	A	262	ILE	0	0.014	0.011	45.987	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	263	SER	0	-0.030	-0.030	49.060	0.008	0.008	0.000	0.000	0.000	0.000
262	A	264	LYS	1	0.906	0.954	44.301	7.235	7.235	0.000	0.000	0.000	0.000
263	A	265	LYS	1	0.958	0.984	49.462	5.693	5.693	0.000	0.000	0.000	0.000
264	A	266	GLU	-1	-0.860	-0.916	49.151	-6.524	-6.524	0.000	0.000	0.000	0.000
265	A	267	PHE	0	-0.030	-0.007	46.190	0.169	0.169	0.000	0.000	0.000	0.000
266	A	268	SER	0	-0.033	-0.024	49.835	-0.106	-0.106	0.000	0.000	0.000	0.000
267	A	269	ILE	0	0.009	0.013	47.887	0.072	0.072	0.000	0.000	0.000	0.000
268	A	270	ASP	-1	-0.815	-0.884	51.307	-5.941	-5.941	0.000	0.000	0.000	0.000
269	A	271	VAL	0	-0.065	-0.030	46.415	-0.103	-0.103	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.038	-0.025	49.838	0.032	0.032	0.000	0.000	0.000	0.000
271	A	273	TYR	0	-0.057	-0.050	50.296	-0.142	-0.142	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.736	-0.836	47.443	-6.487	-6.487	0.000	0.000	0.000	0.000
273	A	275	ARG	1	0.825	0.925	45.043	6.687	6.687	0.000	0.000	0.000	0.000
274	A	276	PHE	0	0.022	-0.002	45.147	-0.203	-0.203	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.013	0.003	46.603	-0.085	-0.085	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.040	0.028	44.363	-0.026	-0.026	0.000	0.000	0.000	0.000
277	A	279	PRO	0	-0.008	-0.021	41.440	-0.070	-0.070	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.755	-0.832	42.761	-6.867	-6.867	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.001	0.014	43.242	0.037	0.037	0.000	0.000	0.000	0.000
280	A	282	PHE	0	-0.006	-0.002	37.139	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	283	PHE	0	-0.047	-0.042	41.502	-0.030	-0.030	0.000	0.000	0.000	0.000
282	A	284	HIS	1	0.843	0.918	45.701	6.642	6.642	0.000	0.000	0.000	0.000
283	A	285	PRO	0	0.021	0.027	44.680	0.056	0.056	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.861	-0.937	46.877	-6.180	-6.180	0.000	0.000	0.000	0.000
285	A	287	PHE	0	-0.084	-0.045	49.076	0.107	0.107	0.000	0.000	0.000	0.000
286	A	288	ALA	0	-0.029	-0.013	46.663	0.039	0.039	0.000	0.000	0.000	0.000
287	A	289	ASN	0	-0.043	-0.022	44.797	0.075	0.075	0.000	0.000	0.000	0.000
288	A	290	PRO	0	0.009	0.000	48.307	0.046	0.046	0.000	0.000	0.000	0.000
289	A	291	ASP	-1	-0.899	-0.930	48.171	-6.398	-6.398	0.000	0.000	0.000	0.000
290	A	292	PHE	0	-0.054	-0.046	43.521	-0.100	-0.100	0.000	0.000	0.000	0.000
291	A	293	THR	0	0.039	0.009	47.993	-0.040	-0.040	0.000	0.000	0.000	0.000
292	A	294	GLN	0	0.001	0.007	45.778	-0.063	-0.063	0.000	0.000	0.000	0.000
293	A	295	PRO	0	0.019	0.013	45.480	-0.194	-0.194	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.033	0.007	37.857	-0.066	-0.066	0.000	0.000	0.000	0.000
295	A	297	SER	0	-0.008	-0.013	41.556	-0.141	-0.141	0.000	0.000	0.000	0.000
296	A	298	GLU	-1	-0.895	-0.958	43.405	-6.664	-6.664	0.000	0.000	0.000	0.000
297	A	299	VAL	0	-0.026	-0.002	40.159	-0.029	-0.029	0.000	0.000	0.000	0.000
298	A	300	VAL	0	-0.001	-0.006	37.883	-0.131	-0.131	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.775	-0.845	40.319	-7.187	-7.187	0.000	0.000	0.000	0.000
300	A	302	GLU	-1	-0.850	-0.895	43.253	-7.261	-7.261	0.000	0.000	0.000	0.000
301	A	303	VAL	0	0.021	0.014	36.892	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	304	ILE	0	0.005	0.000	38.023	-0.061	-0.061	0.000	0.000	0.000	0.000
303	A	305	GLN	0	-0.073	-0.058	40.310	0.111	0.111	0.000	0.000	0.000	0.000
304	A	306	ASN	0	-0.004	0.006	41.393	0.252	0.252	0.000	0.000	0.000	0.000
305	A	307	CYS	0	-0.034	0.004	37.658	-0.156	-0.156	0.000	0.000	0.000	0.000
306	A	308	PRO	0	0.047	0.023	37.521	0.265	0.265	0.000	0.000	0.000	0.000
307	A	309	ILE	0	-0.002	-0.011	40.318	-0.049	-0.049	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.927	-0.966	39.332	-8.208	-8.208	0.000	0.000	0.000	0.000
309	A	311	VAL	0	0.041	0.022	34.433	-0.151	-0.151	0.000	0.000	0.000	0.000
310	A	312	ARG	1	0.862	0.925	37.343	7.336	7.336	0.000	0.000	0.000	0.000
311	A	313	ARG	1	0.830	0.896	39.425	7.220	7.220	0.000	0.000	0.000	0.000
312	A	314	PRO	0	-0.018	-0.018	34.487	-0.028	-0.028	0.000	0.000	0.000	0.000
313	A	315	LEU	0	0.033	0.039	33.727	-0.170	-0.170	0.000	0.000	0.000	0.000
314	A	316	TYR	0	-0.013	-0.020	36.017	-0.041	-0.041	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.940	0.981	34.421	9.268	9.268	0.000	0.000	0.000	0.000
316	A	318	ASN	0	-0.037	-0.037	29.326	-0.195	-0.195	0.000	0.000	0.000	0.000
317	A	319	ILE	0	0.003	0.022	32.702	-0.156	-0.156	0.000	0.000	0.000	0.000
318	A	320	VAL	0	0.008	0.006	27.604	0.087	0.087	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.036	-0.014	30.516	0.231	0.231	0.000	0.000	0.000	0.000
320	A	322	SER	0	0.018	-0.011	26.731	-0.575	-0.575	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.081	0.050	27.437	0.363	0.363	0.000	0.000	0.000	0.000
322	A	324	GLY	0	-0.017	-0.021	28.827	0.201	0.201	0.000	0.000	0.000	0.000
323	A	325	SER	0	-0.028	-0.026	30.676	0.268	0.268	0.000	0.000	0.000	0.000
324	A	326	THR	0	-0.054	-0.023	31.275	0.275	0.275	0.000	0.000	0.000	0.000
325	A	327	MET	0	-0.006	0.001	31.951	-0.089	-0.089	0.000	0.000	0.000	0.000
326	A	328	PHE	0	0.003	0.016	33.890	0.126	0.126	0.000	0.000	0.000	0.000
327	A	329	ARG	1	0.961	0.974	37.721	7.701	7.701	0.000	0.000	0.000	0.000
328	A	330	ASP	-1	-0.856	-0.940	39.021	-7.637	-7.637	0.000	0.000	0.000	0.000
329	A	331	PHE	0	0.054	0.039	36.022	0.162	0.162	0.000	0.000	0.000	0.000
330	A	332	GLY	0	0.077	0.030	37.250	0.089	0.089	0.000	0.000	0.000	0.000
331	A	333	ARG	1	0.852	0.918	38.143	7.900	7.900	0.000	0.000	0.000	0.000
332	A	334	ARG	1	0.724	0.837	41.286	7.115	7.115	0.000	0.000	0.000	0.000
333	A	335	LEU	0	0.047	0.023	37.531	0.164	0.164	0.000	0.000	0.000	0.000
334	A	336	GLN	0	0.012	0.004	40.403	0.016	0.016	0.000	0.000	0.000	0.000
335	A	337	ARG	1	0.724	0.845	41.956	6.846	6.846	0.000	0.000	0.000	0.000
336	A	338	ASP	-1	-0.764	-0.866	45.174	-6.759	-6.759	0.000	0.000	0.000	0.000
337	A	339	LEU	0	0.069	0.043	40.344	0.115	0.115	0.000	0.000	0.000	0.000
338	A	340	LYS	1	0.907	0.970	44.599	7.292	7.292	0.000	0.000	0.000	0.000
339	A	341	ARG	1	0.891	0.938	46.786	6.463	6.463	0.000	0.000	0.000	0.000
340	A	342	THR	0	0.043	0.009	47.178	0.085	0.085	0.000	0.000	0.000	0.000
341	A	343	VAL	0	0.004	0.010	44.537	0.100	0.100	0.000	0.000	0.000	0.000
342	A	344	ASP	-1	-0.868	-0.953	47.958	-6.586	-6.586	0.000	0.000	0.000	0.000
343	A	345	ALA	0	-0.030	-0.001	50.647	0.145	0.145	0.000	0.000	0.000	0.000
344	A	346	ARG	1	0.864	0.900	46.631	6.916	6.916	0.000	0.000	0.000	0.000
345	A	347	LEU	0	-0.041	-0.021	48.388	0.068	0.068	0.000	0.000	0.000	0.000
346	A	348	LYS	1	0.837	0.905	52.679	5.542	5.542	0.000	0.000	0.000	0.000
347	A	349	LEU	0	0.038	0.011	55.726	0.114	0.114	0.000	0.000	0.000	0.000
348	A	350	SER	0	-0.072	-0.038	53.982	0.043	0.043	0.000	0.000	0.000	0.000
349	A	351	GLU	-1	-0.942	-0.989	56.251	-5.648	-5.648	0.000	0.000	0.000	0.000
350	A	352	GLU	-1	-0.871	-0.931	58.465	-5.235	-5.235	0.000	0.000	0.000	0.000
351	A	353	LEU	0	-0.007	0.017	59.028	0.094	0.094	0.000	0.000	0.000	0.000
352	A	354	SER	0	-0.029	-0.023	59.520	0.014	0.014	0.000	0.000	0.000	0.000
353	A	355	GLY	0	0.074	0.025	61.526	0.081	0.081	0.000	0.000	0.000	0.000
354	A	356	GLY	0	-0.040	-0.020	60.761	-0.064	-0.064	0.000	0.000	0.000	0.000
355	A	357	ARG	1	0.923	0.958	52.882	5.917	5.917	0.000	0.000	0.000	0.000
356	A	358	LEU	0	-0.045	0.013	56.003	-0.109	-0.109	0.000	0.000	0.000	0.000
357	A	359	LYS	1	1.018	1.023	54.005	5.798	5.798	0.000	0.000	0.000	0.000
358	A	360	PRO	0	-0.004	0.012	49.689	-0.061	-0.061	0.000	0.000	0.000	0.000
359	A	361	LYS	1	0.951	0.957	43.994	7.265	7.265	0.000	0.000	0.000	0.000
360	A	362	PRO	0	0.062	0.036	47.779	-0.082	-0.082	0.000	0.000	0.000	0.000
361	A	363	ILE	0	-0.021	-0.006	42.941	-0.129	-0.129	0.000	0.000	0.000	0.000
362	A	364	ASP	-1	-0.900	-0.934	39.543	-8.082	-8.082	0.000	0.000	0.000	0.000
363	A	365	VAL	0	-0.022	-0.009	40.369	-0.168	-0.168	0.000	0.000	0.000	0.000
364	A	366	GLN	0	-0.091	-0.059	36.807	-0.098	-0.098	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.019	0.005	35.795	-0.156	-0.156	0.000	0.000	0.000	0.000
366	A	368	ILE	0	-0.020	-0.008	30.356	0.102	0.102	0.000	0.000	0.000	0.000
367	A	369	THR	0	-0.043	-0.031	32.425	0.083	0.083	0.000	0.000	0.000	0.000
368	A	370	HIS	0	0.001	0.018	25.885	0.444	0.444	0.000	0.000	0.000	0.000
369	A	371	HIS	0	0.046	0.013	24.387	0.451	0.451	0.000	0.000	0.000	0.000
370	A	372	MET	0	-0.010	0.005	21.042	0.230	0.230	0.000	0.000	0.000	0.000
371	A	373	GLN	0	0.024	0.009	25.199	-0.493	-0.493	0.000	0.000	0.000	0.000
372	A	374	ARG	1	0.933	0.947	25.985	11.420	11.420	0.000	0.000	0.000	0.000
373	A	375	TYR	0	-0.011	-0.008	21.207	-0.021	-0.021	0.000	0.000	0.000	0.000
374	A	376	ALA	0	0.008	0.025	21.333	-0.729	-0.729	0.000	0.000	0.000	0.000
375	A	377	VAL	0	0.043	0.020	20.255	-0.641	-0.641	0.000	0.000	0.000	0.000
376	A	378	TRP	0	0.007	-0.012	14.426	-0.358	-0.358	0.000	0.000	0.000	0.000
377	A	379	PHE	0	0.013	0.007	16.591	-1.187	-1.187	0.000	0.000	0.000	0.000
378	A	380	GLY	0	0.033	0.017	16.370	-1.042	-1.042	0.000	0.000	0.000	0.000
379	A	381	GLY	0	0.032	0.011	15.219	-0.843	-0.843	0.000	0.000	0.000	0.000
380	A	382	SER	0	-0.007	-0.012	12.362	-2.810	-2.810	0.000	0.000	0.000	0.000
381	A	383	MET	0	-0.059	-0.022	11.536	-2.204	-2.204	0.000	0.000	0.000	0.000
382	A	384	LEU	0	0.029	0.023	12.209	-1.541	-1.541	0.000	0.000	0.000	0.000
383	A	385	ALA	0	0.030	0.006	9.004	-1.815	-1.815	0.000	0.000	0.000	0.000
384	A	386	SER	0	-0.077	-0.047	7.402	-5.122	-5.122	0.000	0.000	0.000	0.000
385	A	387	THR	0	-0.084	-0.044	7.839	-1.706	-1.706	0.000	0.000	0.000	0.000
386	A	388	PRO	0	-0.012	-0.020	6.411	-3.961	-3.961	0.000	0.000	0.000	0.000
387	A	389	GLU	-1	-0.819	-0.920	7.483	-29.105	-29.105	0.000	0.000	0.000	0.000
388	A	390	PHE	0	0.027	0.024	7.160	1.687	1.687	0.000	0.000	0.000	0.000
390	A	392	GLN	0	-0.092	-0.038	7.233	3.171	3.171	0.000	0.000	0.000	0.000
391	A	393	VAL	0	-0.019	0.001	10.495	2.208	2.208	0.000	0.000	0.000	0.000
392	A	394	CYS	0	-0.105	-0.028	9.391	0.887	0.887	0.000	0.000	0.000	0.000
393	A	395	HIS	1	0.878	0.942	11.472	18.926	18.926	0.000	0.000	0.000	0.000
394	A	396	THR	0	0.008	-0.026	10.309	-0.978	-0.978	0.000	0.000	0.000	0.000
395	A	397	LYS	1	0.870	0.932	12.498	19.613	19.613	0.000	0.000	0.000	0.000
396	A	398	LYS	1	0.827	0.912	14.030	18.744	18.744	0.000	0.000	0.000	0.000
397	A	399	ASP	-1	-0.846	-0.914	14.683	-18.990	-18.990	0.000	0.000	0.000	0.000
398	A	400	TYR	0	-0.038	-0.025	16.709	0.963	0.963	0.000	0.000	0.000	0.000
399	A	401	GLU	-1	-0.870	-0.919	18.344	-15.957	-15.957	0.000	0.000	0.000	0.000
400	A	402	GLU	-1	-0.885	-0.931	19.427	-15.238	-15.238	0.000	0.000	0.000	0.000
401	A	403	ILE	0	-0.088	-0.040	19.572	0.662	0.662	0.000	0.000	0.000	0.000
402	A	404	GLY	0	0.037	0.034	21.732	0.696	0.696	0.000	0.000	0.000	0.000
403	A	405	PRO	0	0.049	0.003	21.525	-0.527	-0.527	0.000	0.000	0.000	0.000
404	A	406	SER	0	-0.016	-0.003	22.336	-0.387	-0.387	0.000	0.000	0.000	0.000
405	A	407	ILE	0	-0.015	-0.010	17.411	0.003	0.003	0.000	0.000	0.000	0.000
406	A	408	CYS	0	-0.029	-0.004	18.428	-0.879	-0.879	0.000	0.000	0.000	0.000
407	A	409	ARG	0	-0.017	0.035	20.029	0.338	0.338	0.000	0.000	0.000	0.000
408	A	410	HIS	0	-0.048	-0.022	20.877	0.119	0.119	0.000	0.000	0.000	0.000
409	A	411	ASN	0	0.033	0.014	17.207	-1.194	-1.194	0.000	0.000	0.000	0.000
410	A	412	PRO	0	-0.011	-0.003	17.325	0.747	0.747	0.000	0.000	0.000	0.000
411	A	413	VAL	0	-0.020	-0.005	18.700	-0.720	-0.720	0.000	0.000	0.000	0.000
412	A	414	PHE	0	-0.040	-0.017	17.092	-0.026	-0.026	0.000	0.000	0.000	0.000
413	A	415	GLY	-1	-0.929	-0.955	19.125	-13.680	-13.680	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)