FMO DATABASE

FMODB ID: GRZQ1

Calculation Name: 4ZG8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol | calcium ion | chloride ion

Ligand 3-letter code: BTB | CA | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZG8

Chain ID: A

ChEMBL ID:

UniProt ID: F2Z7L1

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	425
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7940401.62584
FMO2-HF: Nuclear repulsion	7774942.196176
FMO2-HF: Total energy	-165459.429664
FMO2-MP2: Total energy	-165941.175063

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:8:ALA)

Summations of interaction energy for fragment #1(A:8:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-318.037	-312.833	0.907	-2.695	-3.415	-0.026

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.810 / q_NPA : 0.901

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	10	TYR	0	0.034	0.015	2.779	-16.281	-11.261	0.909	-2.680	-3.248	-0.026
336	A	343	SER	0	-0.101	-0.049	4.437	-3.841	-3.703	-0.001	-0.015	-0.122	0.000
337	A	344	THR	0	0.044	0.026	5.319	-0.481	-0.435	-0.001	0.000	-0.045	0.000
4	A	11	ASN	0	-0.022	-0.012	5.741	2.846	2.846	0.000	0.000	0.000	0.000
5	A	12	TYR	0	0.020	-0.040	7.271	2.398	2.398	0.000	0.000	0.000	0.000
6	A	13	ARG	1	0.829	0.911	11.318	18.650	18.650	0.000	0.000	0.000	0.000
7	A	14	GLU	-1	-0.825	-0.911	12.090	-21.372	-21.372	0.000	0.000	0.000	0.000
8	A	15	VAL	0	-0.012	-0.007	10.789	1.117	1.117	0.000	0.000	0.000	0.000
9	A	16	LEU	0	-0.001	0.010	13.921	1.151	1.151	0.000	0.000	0.000	0.000
10	A	17	GLN	0	-0.053	-0.057	16.875	0.403	0.403	0.000	0.000	0.000	0.000
11	A	18	LYS	1	0.814	0.894	14.674	18.657	18.657	0.000	0.000	0.000	0.000
12	A	19	SER	0	0.020	0.023	17.673	1.049	1.049	0.000	0.000	0.000	0.000
13	A	20	ILE	0	-0.017	-0.010	19.336	0.712	0.712	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.015	-0.006	20.670	0.668	0.668	0.000	0.000	0.000	0.000
15	A	22	PHE	0	0.017	0.021	21.349	0.547	0.547	0.000	0.000	0.000	0.000
16	A	23	TYR	0	0.001	-0.029	22.809	0.338	0.338	0.000	0.000	0.000	0.000
17	A	24	ALA	0	-0.030	-0.011	25.827	0.550	0.550	0.000	0.000	0.000	0.000
18	A	25	ALA	0	0.016	0.010	25.733	0.449	0.449	0.000	0.000	0.000	0.000
19	A	26	GLN	0	-0.010	0.009	26.580	0.252	0.252	0.000	0.000	0.000	0.000
20	A	27	ARG	1	0.863	0.967	29.247	10.366	10.366	0.000	0.000	0.000	0.000
21	A	28	SER	0	0.039	0.028	32.290	0.172	0.172	0.000	0.000	0.000	0.000
22	A	29	GLY	0	0.013	-0.005	35.847	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	30	GLN	0	-0.029	-0.008	38.381	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	31	LEU	0	-0.009	0.002	33.249	-0.181	-0.181	0.000	0.000	0.000	0.000
25	A	32	PRO	0	-0.044	-0.010	33.683	0.209	0.209	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.021	-0.009	35.286	-0.141	-0.141	0.000	0.000	0.000	0.000
27	A	34	ASN	0	-0.075	-0.045	32.438	0.064	0.064	0.000	0.000	0.000	0.000
28	A	35	ASN	0	0.020	0.010	30.715	-0.640	-0.640	0.000	0.000	0.000	0.000
29	A	36	PRO	0	-0.040	-0.012	26.225	0.075	0.075	0.000	0.000	0.000	0.000
30	A	37	ILE	0	-0.041	-0.018	25.161	-0.385	-0.385	0.000	0.000	0.000	0.000
31	A	38	ASP	-1	-0.872	-0.939	28.394	-10.196	-10.196	0.000	0.000	0.000	0.000
32	A	39	TRP	0	-0.028	-0.011	25.194	0.444	0.444	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.671	0.809	29.810	9.600	9.600	0.000	0.000	0.000	0.000
34	A	41	ASP	-1	-0.862	-0.940	32.455	-8.137	-8.137	0.000	0.000	0.000	0.000
35	A	42	ASP	-1	-0.858	-0.940	36.071	-7.935	-7.935	0.000	0.000	0.000	0.000
36	A	43	SER	0	-0.039	-0.020	36.766	0.016	0.016	0.000	0.000	0.000	0.000
37	A	44	ALA	0	-0.009	-0.004	39.159	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	45	LEU	0	-0.003	-0.007	41.235	0.020	0.020	0.000	0.000	0.000	0.000
39	A	46	ASP	-1	-0.915	-0.946	43.691	-6.580	-6.580	0.000	0.000	0.000	0.000
40	A	47	ASP	-1	-0.749	-0.830	40.653	-7.654	-7.654	0.000	0.000	0.000	0.000
41	A	48	GLN	0	-0.080	-0.052	44.223	0.109	0.109	0.000	0.000	0.000	0.000
42	A	49	GLY	0	0.041	0.017	46.964	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	50	ASN	0	-0.083	-0.067	48.575	0.144	0.144	0.000	0.000	0.000	0.000
44	A	51	GLY	0	-0.033	-0.009	51.922	0.151	0.151	0.000	0.000	0.000	0.000
45	A	52	GLY	0	-0.064	-0.024	51.933	0.105	0.105	0.000	0.000	0.000	0.000
46	A	53	GLU	-1	-0.877	-0.939	48.754	-6.322	-6.322	0.000	0.000	0.000	0.000
47	A	54	ASP	-1	-0.788	-0.856	44.731	-7.277	-7.277	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.018	0.009	42.795	-0.093	-0.093	0.000	0.000	0.000	0.000
49	A	56	THR	0	-0.031	-0.031	41.245	-0.286	-0.286	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.026	0.013	37.557	0.036	0.036	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.039	0.007	35.003	0.053	0.053	0.000	0.000	0.000	0.000
52	A	59	TRP	0	-0.061	-0.065	28.643	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	60	TYR	0	0.010	-0.014	31.639	0.336	0.336	0.000	0.000	0.000	0.000
54	A	61	ASP	-1	-0.795	-0.884	30.448	-10.718	-10.718	0.000	0.000	0.000	0.000
55	A	62	ALA	0	0.079	0.043	27.897	-0.482	-0.482	0.000	0.000	0.000	0.000
56	A	63	GLY	0	0.016	0.024	28.528	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	64	ASP	-1	-0.851	-0.902	29.104	-9.266	-9.266	0.000	0.000	0.000	0.000
58	A	65	HIS	1	0.805	0.871	32.587	9.009	9.009	0.000	0.000	0.000	0.000
59	A	66	VAL	0	0.024	0.035	35.282	0.262	0.262	0.000	0.000	0.000	0.000
60	A	67	LYS	1	0.803	0.900	34.837	7.835	7.835	0.000	0.000	0.000	0.000
61	A	68	PHE	0	0.003	-0.007	34.046	0.288	0.288	0.000	0.000	0.000	0.000
62	A	69	GLY	0	0.047	0.014	34.891	-0.225	-0.225	0.000	0.000	0.000	0.000
63	A	70	LEU	0	0.007	0.012	34.291	-0.145	-0.145	0.000	0.000	0.000	0.000
64	A	71	PRO	0	0.030	0.024	30.534	-0.181	-0.181	0.000	0.000	0.000	0.000
65	A	72	MET	0	-0.002	0.043	30.392	-0.325	-0.325	0.000	0.000	0.000	0.000
66	A	73	ALA	0	0.018	0.008	31.556	-0.206	-0.206	0.000	0.000	0.000	0.000
67	A	74	TRP	0	0.011	0.008	24.617	-0.302	-0.302	0.000	0.000	0.000	0.000
68	A	75	THR	0	-0.035	-0.034	26.263	-0.540	-0.540	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.006	0.001	27.608	-0.334	-0.334	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.004	-0.031	29.449	-0.155	-0.155	0.000	0.000	0.000	0.000
71	A	78	THR	0	-0.052	-0.019	24.375	-0.206	-0.206	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.015	-0.006	23.272	-0.409	-0.409	0.000	0.000	0.000	0.000
73	A	80	ILE	0	-0.016	-0.015	25.704	-0.221	-0.221	0.000	0.000	0.000	0.000
74	A	81	TRP	0	-0.010	0.001	26.966	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	82	GLY	0	0.021	0.006	23.640	-0.140	-0.140	0.000	0.000	0.000	0.000
76	A	83	MET	0	-0.058	-0.015	24.407	-0.094	-0.094	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.024	-0.001	26.233	0.285	0.285	0.000	0.000	0.000	0.000
78	A	85	ASP	-1	-0.732	-0.831	26.322	-11.135	-11.135	0.000	0.000	0.000	0.000
79	A	86	LEU	0	-0.039	-0.014	20.349	-0.368	-0.368	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.022	0.018	22.518	-0.509	-0.509	0.000	0.000	0.000	0.000
81	A	88	ASN	0	-0.019	-0.024	23.060	0.268	0.268	0.000	0.000	0.000	0.000
82	A	89	GLY	0	0.028	0.031	19.267	-0.366	-0.366	0.000	0.000	0.000	0.000
83	A	90	TYR	0	0.004	-0.028	19.287	-0.654	-0.654	0.000	0.000	0.000	0.000
84	A	91	GLY	0	-0.002	0.004	21.553	-0.191	-0.191	0.000	0.000	0.000	0.000
85	A	92	GLY	0	-0.067	-0.045	22.498	0.569	0.569	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.765	-0.858	19.747	-15.070	-15.070	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.868	0.939	23.005	11.427	11.427	0.000	0.000	0.000	0.000
88	A	95	ASN	0	0.002	-0.007	25.456	0.300	0.300	0.000	0.000	0.000	0.000
89	A	96	ASP	-1	-0.878	-0.932	25.011	-11.397	-11.397	0.000	0.000	0.000	0.000
90	A	97	ALA	0	-0.008	-0.003	24.003	0.147	0.147	0.000	0.000	0.000	0.000
91	A	98	MET	0	0.001	-0.011	25.911	0.211	0.211	0.000	0.000	0.000	0.000
92	A	99	GLN	0	-0.004	-0.008	29.535	0.334	0.334	0.000	0.000	0.000	0.000
93	A	100	SER	0	-0.063	-0.027	26.270	0.379	0.379	0.000	0.000	0.000	0.000
94	A	101	VAL	0	0.025	0.004	28.486	0.256	0.256	0.000	0.000	0.000	0.000
95	A	102	ARG	1	0.821	0.910	30.222	8.946	8.946	0.000	0.000	0.000	0.000
96	A	103	TRP	0	-0.040	-0.002	32.214	0.198	0.198	0.000	0.000	0.000	0.000
97	A	104	ALA	0	-0.012	0.001	32.151	0.218	0.218	0.000	0.000	0.000	0.000
98	A	105	LEU	0	0.020	0.011	33.632	0.254	0.254	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.822	-0.901	36.305	-8.118	-8.118	0.000	0.000	0.000	0.000
100	A	107	TYR	0	0.001	0.002	36.965	0.260	0.260	0.000	0.000	0.000	0.000
101	A	108	PHE	0	0.044	0.012	33.852	0.179	0.179	0.000	0.000	0.000	0.000
102	A	109	MET	0	-0.062	-0.024	39.693	0.284	0.284	0.000	0.000	0.000	0.000
103	A	110	LYS	1	0.738	0.874	41.897	7.674	7.674	0.000	0.000	0.000	0.000
104	A	111	CYS	0	-0.022	-0.010	41.069	0.153	0.153	0.000	0.000	0.000	0.000
105	A	112	HIS	0	-0.031	0.009	43.659	0.045	0.045	0.000	0.000	0.000	0.000
106	A	113	VAL	0	0.030	0.017	45.686	0.067	0.067	0.000	0.000	0.000	0.000
107	A	114	SER	0	-0.038	-0.023	48.869	0.184	0.184	0.000	0.000	0.000	0.000
108	A	115	ASP	-1	-0.886	-0.943	49.753	-6.259	-6.259	0.000	0.000	0.000	0.000
109	A	116	ASN	0	-0.049	-0.033	49.619	-0.166	-0.166	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.833	-0.898	48.919	-6.280	-6.280	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.008	0.003	41.609	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	119	TYR	0	-0.015	-0.009	43.754	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	120	GLY	0	0.017	0.002	40.953	-0.163	-0.163	0.000	0.000	0.000	0.000
114	A	121	GLN	0	-0.051	-0.052	39.396	-0.270	-0.270	0.000	0.000	0.000	0.000
115	A	122	VAL	0	0.010	0.020	39.936	0.239	0.239	0.000	0.000	0.000	0.000
116	A	123	GLY	0	0.044	0.028	39.759	-0.243	-0.243	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.788	-0.889	41.232	-7.376	-7.376	0.000	0.000	0.000	0.000
118	A	125	GLY	0	0.050	0.017	38.876	-0.080	-0.080	0.000	0.000	0.000	0.000
119	A	126	HIS	1	0.736	0.836	38.972	7.486	7.486	0.000	0.000	0.000	0.000
120	A	127	ALA	0	0.019	0.008	41.262	-0.065	-0.065	0.000	0.000	0.000	0.000
121	A	128	ASP	-1	-0.765	-0.898	36.769	-8.586	-8.586	0.000	0.000	0.000	0.000
122	A	129	HIS	1	0.793	0.877	35.003	8.754	8.754	0.000	0.000	0.000	0.000
123	A	130	ALA	0	0.005	0.014	37.521	-0.138	-0.138	0.000	0.000	0.000	0.000
124	A	131	TYR	0	-0.026	-0.018	37.844	0.120	0.120	0.000	0.000	0.000	0.000
125	A	132	TRP	0	-0.014	-0.003	30.171	-0.226	-0.226	0.000	0.000	0.000	0.000
126	A	133	GLY	0	0.061	0.019	35.529	0.192	0.192	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.840	0.889	34.656	8.291	8.291	0.000	0.000	0.000	0.000
128	A	135	PRO	0	-0.029	0.006	33.589	0.233	0.233	0.000	0.000	0.000	0.000
129	A	136	GLU	-1	-0.717	-0.864	35.037	-8.749	-8.749	0.000	0.000	0.000	0.000
130	A	137	GLU	-1	-0.921	-0.943	38.794	-7.754	-7.754	0.000	0.000	0.000	0.000
131	A	138	MET	0	-0.086	-0.009	38.343	0.055	0.055	0.000	0.000	0.000	0.000
132	A	139	THR	0	-0.026	-0.020	41.792	0.096	0.096	0.000	0.000	0.000	0.000
133	A	140	MET	0	-0.055	-0.011	40.746	0.142	0.142	0.000	0.000	0.000	0.000
134	A	141	ASP	-1	-0.887	-0.941	45.581	-6.420	-6.420	0.000	0.000	0.000	0.000
135	A	142	ARG	1	0.732	0.821	38.590	7.767	7.767	0.000	0.000	0.000	0.000
136	A	143	PRO	0	-0.015	0.008	44.772	0.031	0.031	0.000	0.000	0.000	0.000
137	A	144	ALA	0	0.069	0.042	44.556	-0.208	-0.208	0.000	0.000	0.000	0.000
138	A	145	TRP	0	-0.041	-0.024	43.204	0.158	0.158	0.000	0.000	0.000	0.000
139	A	146	SER	0	-0.021	-0.046	44.768	-0.186	-0.186	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.037	0.006	42.796	0.054	0.054	0.000	0.000	0.000	0.000
141	A	148	THR	0	0.051	0.009	47.341	0.078	0.078	0.000	0.000	0.000	0.000
142	A	149	PRO	0	-0.001	-0.013	50.803	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	150	SER	0	-0.094	-0.037	53.135	0.055	0.055	0.000	0.000	0.000	0.000
144	A	151	ALA	0	-0.052	-0.017	49.679	0.039	0.039	0.000	0.000	0.000	0.000
145	A	152	PRO	0	0.077	0.049	48.029	-0.106	-0.106	0.000	0.000	0.000	0.000
146	A	153	GLY	0	0.043	0.019	44.204	-0.056	-0.056	0.000	0.000	0.000	0.000
147	A	154	SER	0	-0.021	-0.024	43.258	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.665	-0.798	38.491	-7.999	-7.999	0.000	0.000	0.000	0.000
149	A	156	LEU	0	-0.075	-0.015	38.314	-0.151	-0.151	0.000	0.000	0.000	0.000
150	A	157	ALA	0	0.023	0.018	39.171	-0.120	-0.120	0.000	0.000	0.000	0.000
151	A	158	GLY	0	0.049	0.022	40.038	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	159	GLU	-1	-0.734	-0.851	33.060	-10.001	-10.001	0.000	0.000	0.000	0.000
153	A	160	THR	0	-0.033	-0.033	36.119	-0.178	-0.178	0.000	0.000	0.000	0.000
154	A	161	ALA	0	-0.013	-0.005	38.096	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	162	ALA	0	0.002	0.003	34.858	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	163	ALA	0	0.007	0.012	33.659	-0.122	-0.122	0.000	0.000	0.000	0.000
157	A	164	LEU	0	-0.033	-0.017	34.657	-0.092	-0.092	0.000	0.000	0.000	0.000
158	A	165	ALA	0	0.021	0.014	37.617	0.049	0.049	0.000	0.000	0.000	0.000
159	A	166	ALA	0	0.033	0.024	32.497	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	167	GLY	0	0.026	0.002	33.933	-0.143	-0.143	0.000	0.000	0.000	0.000
161	A	168	SER	0	-0.086	-0.059	34.902	0.063	0.063	0.000	0.000	0.000	0.000
162	A	169	ILE	0	0.006	-0.001	34.014	0.041	0.041	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.061	-0.021	29.671	-0.098	-0.098	0.000	0.000	0.000	0.000
164	A	171	PHE	0	-0.025	-0.031	32.926	-0.111	-0.111	0.000	0.000	0.000	0.000
165	A	172	SER	0	-0.016	0.005	36.058	0.287	0.287	0.000	0.000	0.000	0.000
166	A	173	ASP	-1	-0.925	-0.963	36.364	-8.543	-8.543	0.000	0.000	0.000	0.000
167	A	174	SER	0	-0.099	-0.050	34.699	0.136	0.136	0.000	0.000	0.000	0.000
168	A	175	ASP	-1	-0.818	-0.911	37.577	-7.871	-7.871	0.000	0.000	0.000	0.000
169	A	176	ALA	0	0.082	0.047	39.777	0.022	0.022	0.000	0.000	0.000	0.000
170	A	177	SER	0	-0.061	-0.030	42.247	0.119	0.119	0.000	0.000	0.000	0.000
171	A	178	TYR	0	-0.012	-0.030	36.364	0.021	0.021	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.014	0.005	39.427	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	180	ASN	0	0.000	-0.005	40.549	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	181	GLN	0	-0.019	-0.006	43.109	0.072	0.072	0.000	0.000	0.000	0.000
175	A	182	LEU	0	-0.010	-0.006	37.141	0.043	0.043	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.026	0.014	41.184	0.024	0.024	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.923	-0.960	42.808	-6.744	-6.744	0.000	0.000	0.000	0.000
178	A	185	HIS	1	0.826	0.901	43.236	7.241	7.241	0.000	0.000	0.000	0.000
179	A	186	ALA	0	0.016	0.011	40.843	0.045	0.045	0.000	0.000	0.000	0.000
180	A	187	ARG	1	0.809	0.861	42.535	6.965	6.965	0.000	0.000	0.000	0.000
181	A	188	THR	0	0.014	0.006	45.556	0.080	0.080	0.000	0.000	0.000	0.000
182	A	189	ILE	0	-0.018	-0.003	42.057	0.073	0.073	0.000	0.000	0.000	0.000
183	A	190	TYR	0	-0.019	-0.026	41.350	0.062	0.062	0.000	0.000	0.000	0.000
184	A	191	ASP	-1	-0.901	-0.952	44.415	-6.625	-6.625	0.000	0.000	0.000	0.000
185	A	192	PHE	0	-0.066	-0.022	45.883	0.127	0.127	0.000	0.000	0.000	0.000
186	A	193	ALA	0	0.017	0.005	43.483	0.078	0.078	0.000	0.000	0.000	0.000
187	A	194	TYR	0	-0.073	-0.053	45.577	0.087	0.087	0.000	0.000	0.000	0.000
188	A	195	ASN	0	-0.047	-0.024	47.175	0.144	0.144	0.000	0.000	0.000	0.000
189	A	196	ASN	0	-0.093	-0.047	49.327	0.259	0.259	0.000	0.000	0.000	0.000
190	A	197	ARG	1	0.862	0.932	47.068	6.659	6.659	0.000	0.000	0.000	0.000
191	A	198	GLY	0	0.040	0.009	46.069	0.154	0.154	0.000	0.000	0.000	0.000
192	A	199	ILE	0	0.009	0.031	41.180	-0.119	-0.119	0.000	0.000	0.000	0.000
193	A	200	TYR	0	0.046	-0.033	37.209	0.156	0.156	0.000	0.000	0.000	0.000
194	A	201	SER	0	-0.017	-0.001	40.230	0.026	0.026	0.000	0.000	0.000	0.000
195	A	202	GLU	-1	-1.012	-1.000	42.364	-6.952	-6.952	0.000	0.000	0.000	0.000
196	A	203	SER	0	-0.043	-0.045	45.853	0.192	0.192	0.000	0.000	0.000	0.000
197	A	204	ILE	0	-0.033	-0.007	42.859	0.120	0.120	0.000	0.000	0.000	0.000
198	A	205	PRO	0	0.019	0.014	43.438	-0.185	-0.185	0.000	0.000	0.000	0.000
199	A	206	ASN	0	-0.051	-0.037	41.960	-0.282	-0.282	0.000	0.000	0.000	0.000
200	A	207	ALA	0	0.076	0.036	39.191	-0.158	-0.158	0.000	0.000	0.000	0.000
201	A	208	ALA	0	-0.025	-0.018	38.759	-0.248	-0.248	0.000	0.000	0.000	0.000
202	A	209	ASP	-1	-0.894	-0.920	39.667	-7.668	-7.668	0.000	0.000	0.000	0.000
203	A	210	PHE	0	-0.107	-0.060	35.176	-0.146	-0.146	0.000	0.000	0.000	0.000
204	A	211	TYR	0	-0.037	-0.032	30.045	-0.290	-0.290	0.000	0.000	0.000	0.000
205	A	212	ARG	1	0.921	0.971	35.517	8.217	8.217	0.000	0.000	0.000	0.000
206	A	213	SER	0	-0.002	-0.007	36.407	-0.237	-0.237	0.000	0.000	0.000	0.000
207	A	214	SER	0	-0.117	-0.089	35.137	0.279	0.279	0.000	0.000	0.000	0.000
208	A	215	ALA	0	-0.019	-0.010	37.828	0.233	0.233	0.000	0.000	0.000	0.000
209	A	216	TYR	0	0.062	0.014	38.847	0.019	0.019	0.000	0.000	0.000	0.000
210	A	217	GLU	-1	-0.900	-0.956	40.435	-7.580	-7.580	0.000	0.000	0.000	0.000
211	A	218	ASP	-1	-0.788	-0.892	34.871	-9.083	-9.083	0.000	0.000	0.000	0.000
212	A	219	GLU	-1	-0.789	-0.891	35.724	-9.060	-9.060	0.000	0.000	0.000	0.000
213	A	220	LEU	0	-0.056	-0.009	37.613	0.055	0.055	0.000	0.000	0.000	0.000
214	A	221	CYS	0	0.003	0.018	36.821	0.093	0.093	0.000	0.000	0.000	0.000
215	A	222	TRP	0	-0.040	-0.030	29.303	-0.098	-0.098	0.000	0.000	0.000	0.000
216	A	223	GLY	0	0.028	0.000	35.941	-0.092	-0.092	0.000	0.000	0.000	0.000
217	A	224	ALA	0	-0.029	0.007	38.310	0.100	0.100	0.000	0.000	0.000	0.000
218	A	225	LEU	0	-0.004	-0.018	35.111	0.047	0.047	0.000	0.000	0.000	0.000
219	A	226	TRP	0	0.014	-0.005	30.255	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	227	LEU	0	0.019	0.011	36.805	0.031	0.031	0.000	0.000	0.000	0.000
221	A	228	TYR	0	-0.054	-0.001	39.275	0.076	0.076	0.000	0.000	0.000	0.000
222	A	229	ARG	1	0.774	0.847	30.309	10.312	10.312	0.000	0.000	0.000	0.000
223	A	230	ALA	0	-0.022	0.000	38.043	-0.049	-0.049	0.000	0.000	0.000	0.000
224	A	231	THR	0	-0.052	-0.040	39.714	0.205	0.205	0.000	0.000	0.000	0.000
225	A	232	GLY	0	-0.029	-0.002	42.196	0.143	0.143	0.000	0.000	0.000	0.000
226	A	233	GLU	-1	-0.827	-0.887	43.578	-6.744	-6.744	0.000	0.000	0.000	0.000
227	A	234	GLN	0	-0.061	-0.050	45.350	-0.163	-0.163	0.000	0.000	0.000	0.000
228	A	235	ASP	-1	-0.827	-0.886	46.207	-6.711	-6.711	0.000	0.000	0.000	0.000
229	A	236	TYR	0	0.037	0.019	42.695	-0.038	-0.038	0.000	0.000	0.000	0.000
230	A	237	MET	0	-0.013	0.006	39.000	-0.184	-0.184	0.000	0.000	0.000	0.000
231	A	238	ASP	-1	-0.908	-0.962	43.115	-6.889	-6.889	0.000	0.000	0.000	0.000
232	A	239	LYS	1	0.845	0.904	44.796	6.701	6.701	0.000	0.000	0.000	0.000
233	A	240	ALA	0	0.015	0.010	39.707	-0.077	-0.077	0.000	0.000	0.000	0.000
234	A	241	ASN	0	-0.058	-0.048	41.318	-0.243	-0.243	0.000	0.000	0.000	0.000
235	A	242	GLU	-1	-0.888	-0.906	43.466	-6.719	-6.719	0.000	0.000	0.000	0.000
236	A	243	PHE	0	-0.054	-0.023	40.904	0.071	0.071	0.000	0.000	0.000	0.000
237	A	244	LEU	0	-0.013	0.012	38.904	-0.267	-0.267	0.000	0.000	0.000	0.000
238	A	245	PRO	0	0.043	0.015	34.423	0.096	0.096	0.000	0.000	0.000	0.000
239	A	246	GLN	0	-0.037	-0.009	36.681	0.136	0.136	0.000	0.000	0.000	0.000
240	A	247	GLY	0	-0.018	-0.002	35.647	-0.100	-0.100	0.000	0.000	0.000	0.000
241	A	248	ARG	1	0.779	0.856	27.852	10.962	10.962	0.000	0.000	0.000	0.000
242	A	249	PRO	0	0.039	0.021	28.809	0.094	0.094	0.000	0.000	0.000	0.000
243	A	250	TRP	0	0.048	0.020	27.868	-0.420	-0.420	0.000	0.000	0.000	0.000
244	A	251	ALA	0	0.012	-0.009	25.100	-0.529	-0.529	0.000	0.000	0.000	0.000
245	A	252	PHE	0	0.015	0.024	24.455	0.360	0.360	0.000	0.000	0.000	0.000
246	A	253	SER	0	0.000	-0.006	25.287	-0.469	-0.469	0.000	0.000	0.000	0.000
247	A	254	TRP	0	0.054	0.022	27.555	0.292	0.292	0.000	0.000	0.000	0.000
248	A	255	ASP	-1	-0.819	-0.889	30.305	-9.001	-9.001	0.000	0.000	0.000	0.000
249	A	256	SER	0	0.017	0.032	30.172	0.141	0.141	0.000	0.000	0.000	0.000
250	A	257	LYS	1	0.734	0.846	30.048	9.240	9.240	0.000	0.000	0.000	0.000
251	A	258	GLU	-1	-0.858	-0.932	31.975	-9.704	-9.704	0.000	0.000	0.000	0.000
252	A	259	ALA	0	-0.015	-0.018	26.784	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	260	GLY	0	0.031	0.011	28.247	-0.240	-0.240	0.000	0.000	0.000	0.000
254	A	261	SER	0	0.006	-0.020	29.145	0.138	0.138	0.000	0.000	0.000	0.000
255	A	262	LEU	0	-0.036	-0.010	29.996	0.186	0.186	0.000	0.000	0.000	0.000
256	A	263	VAL	0	0.011	0.024	26.309	0.083	0.083	0.000	0.000	0.000	0.000
257	A	264	LEU	0	0.007	0.025	29.533	0.159	0.159	0.000	0.000	0.000	0.000
258	A	265	LEU	0	0.006	0.006	32.466	0.251	0.251	0.000	0.000	0.000	0.000
259	A	266	THR	0	-0.064	-0.048	30.017	0.213	0.213	0.000	0.000	0.000	0.000
260	A	267	SER	0	-0.033	-0.008	31.454	0.200	0.200	0.000	0.000	0.000	0.000
261	A	268	PHE	0	-0.027	-0.024	33.084	0.212	0.212	0.000	0.000	0.000	0.000
262	A	269	GLY	0	-0.003	0.002	35.523	0.283	0.283	0.000	0.000	0.000	0.000
263	A	270	ASN	0	-0.015	-0.013	36.525	0.122	0.122	0.000	0.000	0.000	0.000
264	A	271	SER	0	0.003	-0.016	35.657	-0.219	-0.219	0.000	0.000	0.000	0.000
265	A	272	ASN	0	-0.035	-0.013	35.554	-0.182	-0.182	0.000	0.000	0.000	0.000
266	A	273	ALA	0	0.059	0.028	33.812	-0.206	-0.206	0.000	0.000	0.000	0.000
267	A	274	ARG	1	0.890	0.949	28.815	10.511	10.511	0.000	0.000	0.000	0.000
268	A	275	ALA	0	0.018	0.009	30.530	-0.360	-0.360	0.000	0.000	0.000	0.000
269	A	276	GLN	0	-0.082	-0.064	31.250	-0.117	-0.117	0.000	0.000	0.000	0.000
270	A	277	LEU	0	0.002	0.014	25.976	-0.323	-0.323	0.000	0.000	0.000	0.000
271	A	278	GLU	-1	-0.940	-0.984	26.602	-11.455	-11.455	0.000	0.000	0.000	0.000
272	A	279	ASP	-1	-0.825	-0.889	26.542	-11.095	-11.095	0.000	0.000	0.000	0.000
273	A	280	PHE	0	-0.017	-0.012	23.672	-0.233	-0.233	0.000	0.000	0.000	0.000
274	A	281	LEU	0	-0.006	-0.010	21.295	-0.499	-0.499	0.000	0.000	0.000	0.000
275	A	282	GLN	0	-0.073	-0.039	22.087	-0.889	-0.889	0.000	0.000	0.000	0.000
276	A	283	SER	0	-0.059	-0.040	23.064	-0.437	-0.437	0.000	0.000	0.000	0.000
277	A	284	TRP	0	0.057	0.018	19.560	-0.453	-0.453	0.000	0.000	0.000	0.000
278	A	285	PHE	0	-0.018	0.019	18.233	-1.089	-1.089	0.000	0.000	0.000	0.000
279	A	286	PRO	0	-0.012	-0.013	15.180	0.511	0.511	0.000	0.000	0.000	0.000
280	A	287	GLY	0	-0.046	-0.022	18.095	0.296	0.296	0.000	0.000	0.000	0.000
281	A	288	GLY	0	0.007	0.027	21.527	0.680	0.680	0.000	0.000	0.000	0.000
282	A	289	ASP	-1	-0.868	-0.912	23.570	-11.394	-11.394	0.000	0.000	0.000	0.000
283	A	290	ILE	0	-0.083	-0.021	20.457	0.329	0.329	0.000	0.000	0.000	0.000
284	A	291	HIS	0	-0.022	-0.015	20.801	-0.102	-0.102	0.000	0.000	0.000	0.000
285	A	292	TYR	0	-0.045	-0.053	14.631	-1.268	-1.268	0.000	0.000	0.000	0.000
286	A	293	THR	0	-0.046	-0.028	14.948	0.299	0.299	0.000	0.000	0.000	0.000
287	A	294	PRO	0	-0.043	-0.017	15.672	-0.936	-0.936	0.000	0.000	0.000	0.000
288	A	295	LEU	0	-0.101	-0.051	10.899	-1.315	-1.315	0.000	0.000	0.000	0.000
289	A	296	GLY	0	-0.018	-0.009	10.792	-2.688	-2.688	0.000	0.000	0.000	0.000
290	A	297	LEU	0	-0.016	0.002	12.871	-0.421	-0.421	0.000	0.000	0.000	0.000
291	A	298	ALA	0	-0.006	-0.011	14.508	1.148	1.148	0.000	0.000	0.000	0.000
292	A	299	TRP	0	-0.031	-0.033	17.435	0.628	0.628	0.000	0.000	0.000	0.000
293	A	300	ARG	1	0.828	0.910	20.073	12.794	12.794	0.000	0.000	0.000	0.000
294	A	301	ASP	-1	-0.860	-0.941	23.245	-10.920	-10.920	0.000	0.000	0.000	0.000
295	A	302	THR	0	-0.004	-0.002	23.534	-0.558	-0.558	0.000	0.000	0.000	0.000
296	A	303	TRP	0	-0.007	-0.001	24.383	-0.352	-0.352	0.000	0.000	0.000	0.000
297	A	304	GLY	0	0.057	0.045	22.148	0.078	0.078	0.000	0.000	0.000	0.000
298	A	305	SER	0	-0.027	-0.007	19.470	-0.307	-0.307	0.000	0.000	0.000	0.000
299	A	306	LEU	0	0.016	0.004	14.483	-0.693	-0.693	0.000	0.000	0.000	0.000
300	A	307	ARG	1	0.864	0.925	17.712	12.214	12.214	0.000	0.000	0.000	0.000
301	A	308	TYR	0	-0.029	-0.026	20.540	0.107	0.107	0.000	0.000	0.000	0.000
302	A	309	SER	0	-0.019	-0.002	15.493	0.033	0.033	0.000	0.000	0.000	0.000
303	A	310	ALA	0	0.015	-0.001	16.807	-0.303	-0.303	0.000	0.000	0.000	0.000
304	A	311	ASN	0	-0.006	-0.020	17.718	-0.283	-0.283	0.000	0.000	0.000	0.000
305	A	312	SER	0	0.022	-0.001	19.922	0.587	0.587	0.000	0.000	0.000	0.000
306	A	313	ALA	0	-0.014	-0.002	15.680	0.016	0.016	0.000	0.000	0.000	0.000
307	A	314	PHE	0	-0.012	-0.001	17.689	-0.164	-0.164	0.000	0.000	0.000	0.000
308	A	315	ILE	0	-0.006	0.009	20.080	0.261	0.261	0.000	0.000	0.000	0.000
309	A	316	ALA	0	-0.007	-0.009	18.530	0.329	0.329	0.000	0.000	0.000	0.000
310	A	317	LEU	0	-0.041	-0.019	15.526	0.031	0.031	0.000	0.000	0.000	0.000
311	A	318	LEU	0	0.011	0.011	19.691	0.277	0.277	0.000	0.000	0.000	0.000
312	A	319	ALA	0	0.021	0.007	23.272	0.498	0.498	0.000	0.000	0.000	0.000
313	A	320	ALA	0	-0.057	-0.022	20.334	0.324	0.324	0.000	0.000	0.000	0.000
314	A	321	GLU	-1	-0.843	-0.909	22.138	-14.325	-14.325	0.000	0.000	0.000	0.000
315	A	322	GLU	-1	-0.890	-0.934	24.566	-10.469	-10.469	0.000	0.000	0.000	0.000
316	A	323	GLY	0	-0.013	-0.004	25.568	0.473	0.473	0.000	0.000	0.000	0.000
317	A	324	VAL	0	-0.040	-0.026	25.243	0.235	0.235	0.000	0.000	0.000	0.000
318	A	325	LEU	0	0.009	-0.001	22.327	-0.633	-0.633	0.000	0.000	0.000	0.000
319	A	326	THR	0	-0.011	0.003	20.423	-0.722	-0.722	0.000	0.000	0.000	0.000
320	A	327	SER	0	-0.014	-0.014	17.347	-1.104	-1.104	0.000	0.000	0.000	0.000
321	A	328	GLN	0	-0.007	0.011	16.300	-2.150	-2.150	0.000	0.000	0.000	0.000
322	A	329	ALA	0	0.056	0.028	16.586	-1.015	-1.015	0.000	0.000	0.000	0.000
323	A	330	ARG	1	0.919	0.941	15.241	15.748	15.748	0.000	0.000	0.000	0.000
324	A	331	THR	0	-0.071	-0.037	11.549	-2.063	-2.063	0.000	0.000	0.000	0.000
325	A	332	PHE	0	-0.017	-0.012	11.955	-2.206	-2.206	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.048	0.023	13.080	-1.136	-1.136	0.000	0.000	0.000	0.000
327	A	334	ARG	1	0.918	0.967	7.830	30.922	30.922	0.000	0.000	0.000	0.000
328	A	335	ALA	0	-0.011	-0.001	8.334	-2.701	-2.701	0.000	0.000	0.000	0.000
329	A	336	GLN	0	0.038	0.032	9.209	-0.690	-0.690	0.000	0.000	0.000	0.000
330	A	337	LEU	0	0.040	0.016	10.771	0.022	0.022	0.000	0.000	0.000	0.000
331	A	338	ASP	-1	-0.825	-0.907	5.125	-49.101	-49.101	0.000	0.000	0.000	0.000
332	A	339	TYR	0	-0.081	-0.061	6.893	-2.757	-2.757	0.000	0.000	0.000	0.000
333	A	340	MET	0	-0.018	0.000	8.956	1.020	1.020	0.000	0.000	0.000	0.000
334	A	341	LEU	0	-0.016	-0.007	7.139	1.199	1.199	0.000	0.000	0.000	0.000
335	A	342	GLY	0	0.006	-0.002	6.063	-0.178	-0.178	0.000	0.000	0.000	0.000
338	A	345	GLY	0	-0.055	-0.020	6.986	2.574	2.574	0.000	0.000	0.000	0.000
339	A	346	ARG	1	0.782	0.884	7.966	22.807	22.807	0.000	0.000	0.000	0.000
340	A	347	SER	0	-0.017	0.004	9.384	-1.135	-1.135	0.000	0.000	0.000	0.000
341	A	348	PHE	0	0.028	0.002	10.381	2.076	2.076	0.000	0.000	0.000	0.000
342	A	349	VAL	0	0.017	0.012	12.173	1.265	1.265	0.000	0.000	0.000	0.000
343	A	350	VAL	0	0.014	0.007	14.107	-0.526	-0.526	0.000	0.000	0.000	0.000
344	A	351	GLY	0	0.043	0.022	16.424	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	352	PHE	0	-0.055	-0.011	8.110	-0.555	-0.555	0.000	0.000	0.000	0.000
346	A	353	GLY	0	0.054	0.040	8.719	-0.765	-0.765	0.000	0.000	0.000	0.000
347	A	354	THR	0	-0.035	-0.028	7.379	2.086	2.086	0.000	0.000	0.000	0.000
348	A	355	ASN	0	-0.020	-0.017	9.433	0.430	0.430	0.000	0.000	0.000	0.000
349	A	356	PRO	0	0.058	0.049	12.715	-0.365	-0.365	0.000	0.000	0.000	0.000
350	A	357	PRO	0	-0.004	0.004	13.950	0.703	0.703	0.000	0.000	0.000	0.000
351	A	358	LEU	0	-0.039	-0.024	17.327	0.261	0.261	0.000	0.000	0.000	0.000
352	A	359	ARG	1	0.755	0.856	20.156	13.862	13.862	0.000	0.000	0.000	0.000
353	A	360	PRO	0	0.019	0.024	20.902	0.247	0.247	0.000	0.000	0.000	0.000
354	A	361	HIS	0	-0.022	-0.045	22.892	0.787	0.787	0.000	0.000	0.000	0.000
355	A	362	HIS	0	0.025	-0.015	25.905	0.210	0.210	0.000	0.000	0.000	0.000
356	A	363	ARG	1	0.803	0.900	27.908	9.361	9.361	0.000	0.000	0.000	0.000
357	A	364	ALA	0	0.026	0.016	30.191	0.118	0.118	0.000	0.000	0.000	0.000
358	A	365	ALA	0	0.012	0.006	25.661	0.101	0.101	0.000	0.000	0.000	0.000
359	A	366	SER	0	-0.042	-0.018	27.672	-0.029	-0.029	0.000	0.000	0.000	0.000
360	A	367	CYS	0	-0.041	-0.011	29.240	0.018	0.018	0.000	0.000	0.000	0.000
361	A	368	PRO	0	0.039	0.018	30.976	-0.268	-0.268	0.000	0.000	0.000	0.000
362	A	369	ASP	-1	-0.816	-0.892	31.269	-9.649	-9.649	0.000	0.000	0.000	0.000
363	A	370	MET	0	-0.013	0.012	33.797	0.242	0.242	0.000	0.000	0.000	0.000
364	A	371	PRO	0	-0.072	-0.045	37.187	-0.029	-0.029	0.000	0.000	0.000	0.000
365	A	372	ALA	0	0.000	0.000	36.945	0.204	0.204	0.000	0.000	0.000	0.000
366	A	373	SER	0	0.013	0.004	38.664	-0.088	-0.088	0.000	0.000	0.000	0.000
367	A	375	GLY	0	0.035	0.023	36.869	0.228	0.228	0.000	0.000	0.000	0.000
368	A	376	TRP	0	-0.019	-0.029	34.979	-0.314	-0.314	0.000	0.000	0.000	0.000
369	A	377	ASP	-1	-0.917	-0.938	35.752	-8.217	-8.217	0.000	0.000	0.000	0.000
370	A	378	GLN	0	0.024	-0.006	32.296	-0.029	-0.029	0.000	0.000	0.000	0.000
371	A	379	ALA	0	0.004	0.014	31.151	-0.361	-0.361	0.000	0.000	0.000	0.000
372	A	380	SER	0	-0.014	-0.009	30.789	-0.240	-0.240	0.000	0.000	0.000	0.000
373	A	381	ASP	-1	-0.914	-0.937	30.499	-9.990	-9.990	0.000	0.000	0.000	0.000
374	A	382	PRO	0	0.006	0.007	28.272	-0.384	-0.384	0.000	0.000	0.000	0.000
375	A	383	ALA	0	-0.028	-0.005	26.685	-0.542	-0.542	0.000	0.000	0.000	0.000
376	A	384	PRO	0	-0.030	-0.039	22.711	-0.083	-0.083	0.000	0.000	0.000	0.000
377	A	385	ASN	0	0.018	0.014	23.966	0.744	0.744	0.000	0.000	0.000	0.000
378	A	386	PRO	0	-0.068	-0.024	24.832	-0.331	-0.331	0.000	0.000	0.000	0.000
379	A	387	GLN	0	-0.012	0.006	26.041	-0.309	-0.309	0.000	0.000	0.000	0.000
380	A	388	VAL	0	-0.024	-0.013	19.376	-0.363	-0.363	0.000	0.000	0.000	0.000
381	A	389	LEU	0	0.024	0.013	22.031	0.235	0.235	0.000	0.000	0.000	0.000
382	A	390	ASP	-1	-0.853	-0.951	18.390	-16.130	-16.130	0.000	0.000	0.000	0.000
383	A	391	GLY	0	-0.001	-0.009	16.652	0.361	0.361	0.000	0.000	0.000	0.000
384	A	392	ALA	0	0.000	0.022	17.722	-0.314	-0.314	0.000	0.000	0.000	0.000
385	A	393	LEU	0	-0.041	-0.015	14.824	-0.939	-0.939	0.000	0.000	0.000	0.000
386	A	394	VAL	0	-0.015	-0.011	16.914	0.881	0.881	0.000	0.000	0.000	0.000
387	A	395	GLY	0	-0.005	-0.003	18.757	-0.498	-0.498	0.000	0.000	0.000	0.000
388	A	396	GLY	0	-0.001	-0.016	17.982	-0.439	-0.439	0.000	0.000	0.000	0.000
389	A	397	PRO	0	-0.008	0.000	15.636	0.857	0.857	0.000	0.000	0.000	0.000
390	A	398	ASP	-1	-0.724	-0.836	18.916	-14.426	-14.426	0.000	0.000	0.000	0.000
391	A	399	ASP	-1	-0.865	-0.932	19.458	-14.204	-14.204	0.000	0.000	0.000	0.000
392	A	400	GLN	0	-0.108	-0.082	19.614	-0.702	-0.702	0.000	0.000	0.000	0.000
393	A	401	ASP	-1	-0.740	-0.813	14.656	-21.581	-21.581	0.000	0.000	0.000	0.000
394	A	402	ASN	0	-0.106	-0.057	16.908	-0.729	-0.729	0.000	0.000	0.000	0.000
395	A	403	TYR	0	-0.017	-0.038	17.115	-0.223	-0.223	0.000	0.000	0.000	0.000
396	A	404	ASN	0	-0.085	-0.043	19.614	-0.334	-0.334	0.000	0.000	0.000	0.000
397	A	405	ASP	-1	-0.743	-0.857	18.913	-14.913	-14.913	0.000	0.000	0.000	0.000
398	A	406	ASP	-1	-0.884	-0.938	20.942	-10.946	-10.946	0.000	0.000	0.000	0.000
399	A	407	ARG	1	0.800	0.893	24.752	10.842	10.842	0.000	0.000	0.000	0.000
400	A	408	GLN	0	-0.036	-0.033	26.737	0.346	0.346	0.000	0.000	0.000	0.000
401	A	409	ASP	-1	-0.780	-0.838	24.875	-12.331	-12.331	0.000	0.000	0.000	0.000
402	A	410	TYR	0	-0.018	-0.025	25.530	-0.292	-0.292	0.000	0.000	0.000	0.000
403	A	411	ILE	0	-0.016	0.006	24.138	-0.038	-0.038	0.000	0.000	0.000	0.000
404	A	412	SER	0	-0.033	-0.028	21.239	-0.674	-0.674	0.000	0.000	0.000	0.000
405	A	413	ASN	0	0.030	0.004	20.446	-1.472	-1.472	0.000	0.000	0.000	0.000
406	A	414	GLU	-1	-0.892	-0.930	22.588	-11.210	-11.210	0.000	0.000	0.000	0.000
407	A	415	VAL	0	-0.045	-0.030	21.217	-0.811	-0.811	0.000	0.000	0.000	0.000
408	A	416	ALA	0	0.049	0.027	23.755	0.552	0.552	0.000	0.000	0.000	0.000
409	A	417	CYS	0	-0.049	-0.026	24.267	-0.525	-0.525	0.000	0.000	0.000	0.000
410	A	418	ASP	-1	-0.771	-0.875	25.122	-12.627	-12.627	0.000	0.000	0.000	0.000
411	A	419	TYR	0	-0.039	-0.022	20.942	-0.328	-0.328	0.000	0.000	0.000	0.000
412	A	420	ASN	0	-0.002	-0.024	19.034	-0.894	-0.894	0.000	0.000	0.000	0.000
413	A	421	ALA	0	0.001	0.029	20.797	-0.397	-0.397	0.000	0.000	0.000	0.000
414	A	422	GLY	0	0.058	0.020	21.534	-0.134	-0.134	0.000	0.000	0.000	0.000
415	A	423	PHE	0	0.008	0.007	13.213	-0.792	-0.792	0.000	0.000	0.000	0.000
416	A	424	GLN	0	0.020	0.017	17.036	-0.616	-0.616	0.000	0.000	0.000	0.000
417	A	425	GLY	0	0.063	0.035	18.735	-0.312	-0.312	0.000	0.000	0.000	0.000
418	A	426	ALA	0	-0.001	-0.012	16.325	-0.233	-0.233	0.000	0.000	0.000	0.000
419	A	427	LEU	0	-0.029	-0.018	12.323	-1.270	-1.270	0.000	0.000	0.000	0.000
420	A	428	ALA	0	0.000	0.003	15.325	-0.607	-0.607	0.000	0.000	0.000	0.000
421	A	429	GLY	0	0.008	0.006	18.135	0.072	0.072	0.000	0.000	0.000	0.000
422	A	430	ILE	0	-0.043	-0.034	11.109	-0.377	-0.377	0.000	0.000	0.000	0.000
423	A	431	LEU	0	-0.079	-0.034	13.739	-1.028	-1.028	0.000	0.000	0.000	0.000
424	A	432	GLN	0	-0.048	-0.018	15.847	0.889	0.889	0.000	0.000	0.000	0.000
425	A	433	LEU	-1	-1.000	-0.979	13.806	-20.071	-20.071	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)