FMO DATABASE

FMODB ID: 9QKG2

Calculation Name: 4XEB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | beta-d-glucopyranose | pyroglutamic acid | chloride ion | potassium ion

Ligand 3-letter code: NAG | BGC | PCA | CL | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XEB

Chain ID: A

ChEMBL ID:

UniProt ID: F1CYZ0

Base Structure: X-ray

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	423
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7440745.748492
FMO2-HF: Nuclear repulsion	7275987.762364
FMO2-HF: Total energy	-164757.986127
FMO2-MP2: Total energy	-165223.350285

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:1:PRO)

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

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.
-279.85	-261.502	23.04	-16.998	-24.39	-0.187

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.768 / q_NPA : 0.889

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.029	0.014	3.714	-0.972	0.598	-0.009	-0.716	-0.846	0.000
40	A	41	VAL	0	0.029	0.005	4.695	-2.428	-2.355	-0.001	-0.009	-0.062	0.000
49	A	50	CYS	0	-0.051	-0.027	4.057	8.287	8.434	-0.002	-0.038	-0.106	0.000
66	A	68	ALA	0	-0.008	-0.011	2.423	-8.750	-7.499	0.526	-0.487	-1.290	-0.003
67	A	69	GLN	0	-0.087	-0.040	1.921	-36.323	-34.416	7.823	-5.520	-4.210	-0.075
68	A	70	ASP	-1	-0.853	-0.933	4.743	-32.809	-32.794	-0.001	-0.007	-0.006	0.000
69	A	72	ALA	0	-0.025	-0.011	2.638	-18.902	-16.786	0.673	-1.321	-1.468	-0.014
70	A	73	LEU	0	-0.002	0.003	2.425	2.408	3.296	0.793	-0.380	-1.302	-0.002
71	A	74	ASP	-1	-0.733	-0.866	4.925	-24.255	-24.299	-0.001	-0.003	0.047	0.000
154	A	157	ASN	0	0.006	0.012	3.152	5.263	5.815	0.011	-0.176	-0.387	-0.001
155	A	158	ASN	0	-0.088	-0.046	2.073	-44.830	-42.191	6.590	-4.593	-4.636	-0.048
156	A	159	LYS	1	0.887	0.939	2.975	58.219	58.927	0.024	-0.026	-0.706	-0.001
157	A	160	ALA	0	-0.010	0.004	2.509	6.724	7.727	0.894	-0.584	-1.312	-0.001
158	A	161	GLY	0	0.064	0.014	3.504	6.643	6.964	0.001	-0.052	-0.270	0.000
163	A	166	VAL	0	-0.014	-0.017	2.577	-2.082	-1.403	0.882	-0.309	-1.252	-0.003
176	A	179	PHE	0	0.013	-0.026	2.517	-14.486	-10.788	4.631	-2.532	-5.798	-0.039
177	A	180	ILE	0	0.028	0.031	4.823	3.044	3.104	-0.001	-0.009	-0.050	0.000
179	A	182	GLY	0	-0.035	-0.023	2.662	0.696	1.050	0.204	-0.193	-0.365	0.000
180	A	183	GLN	0	-0.011	-0.002	3.688	-7.157	-6.953	0.004	-0.023	-0.185	0.000
181	A	184	ALA	0	0.003	-0.004	4.553	-4.953	-4.746	-0.001	-0.020	-0.186	0.000
4	A	4	GLY	0	-0.023	-0.001	6.315	1.396	1.396	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.025	-0.027	8.286	0.904	0.904	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.065	-0.029	12.008	1.608	1.608	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.056	-0.023	12.719	1.753	1.753	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.010	0.008	12.513	-1.414	-1.414	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.700	-0.807	10.266	-21.628	-21.628	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.073	-0.032	12.794	0.449	0.449	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.059	-0.026	11.661	1.345	1.345	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.002	0.010	16.475	0.818	0.818	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.019	0.002	19.880	-0.320	-0.320	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.026	0.000	21.937	0.322	0.322	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.070	-0.044	23.717	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	16	TRP	0	0.032	0.015	23.122	0.171	0.171	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.016	-0.017	27.226	0.277	0.277	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.044	0.041	28.405	-0.196	-0.196	0.000	0.000	0.000	0.000
19	A	19	CYS	0	-0.010	0.002	30.563	0.168	0.168	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.917	0.946	33.633	8.860	8.860	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.022	0.006	36.672	0.215	0.215	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.068	0.040	39.253	0.209	0.209	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.029	0.002	40.650	0.149	0.149	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.108	-0.067	39.076	-0.180	-0.180	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.043	-0.022	31.460	0.218	0.218	0.000	0.000	0.000	0.000
26	A	27	THR	0	0.021	0.020	29.891	-0.108	-0.108	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.042	-0.030	25.899	0.341	0.341	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.003	-0.021	24.638	0.056	0.056	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.047	0.021	21.381	-0.169	-0.169	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.021	0.003	18.194	0.408	0.408	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.007	0.016	16.762	-0.163	-0.163	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.005	-0.006	10.987	-0.193	-0.193	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.015	-0.003	12.065	0.776	0.776	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.743	-0.844	9.729	-27.605	-27.605	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.014	-0.002	5.059	0.290	0.290	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.043	-0.034	7.117	-3.272	-3.272	0.000	0.000	0.000	0.000
37	A	38	TRP	0	0.005	0.009	9.429	0.537	0.537	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.727	0.878	7.069	27.915	27.915	0.000	0.000	0.000	0.000
39	A	40	TRP	0	-0.030	-0.016	9.160	-1.163	-1.163	0.000	0.000	0.000	0.000
41	A	42	HIS	1	0.775	0.880	7.344	30.981	30.981	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.120	0.056	7.190	-3.997	-3.997	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.015	0.002	6.447	1.165	1.165	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.070	-0.037	8.877	2.466	2.466	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.004	0.010	11.488	1.764	1.764	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.015	0.010	11.830	-1.539	-1.539	0.000	0.000	0.000	0.000
47	A	48	THR	0	0.006	0.002	13.248	0.917	0.917	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.016	0.010	11.400	-1.835	-1.835	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.005	-0.011	9.189	-0.227	-0.227	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.005	-0.013	10.976	0.316	0.316	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.002	0.021	14.505	0.511	0.511	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.020	0.012	15.105	-0.964	-0.964	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.025	0.002	14.859	0.105	0.105	0.000	0.000	0.000	0.000
55	A	56	TRP	0	0.047	0.014	6.148	-1.515	-1.515	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.058	-0.031	11.873	2.370	2.370	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.037	0.008	12.474	-1.357	-1.357	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.034	-0.010	14.730	0.178	0.178	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.038	-0.027	8.639	0.100	0.100	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.052	-0.004	6.562	-7.774	-7.774	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.799	-0.868	10.571	-22.206	-22.206	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.023	-0.019	10.729	0.676	0.676	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.781	-0.899	8.432	-28.981	-28.981	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.007	0.001	6.724	-5.781	-5.781	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.019	-0.013	6.030	-6.616	-6.616	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.000	0.003	8.540	-0.543	-0.543	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.023	-0.010	11.221	0.515	0.515	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.853	-0.923	13.500	-13.463	-13.463	0.000	0.000	0.000	0.000
75	A	78	TYR	0	0.009	-0.049	12.989	0.358	0.358	0.000	0.000	0.000	0.000
76	A	79	SER	0	-0.017	0.008	17.997	0.433	0.433	0.000	0.000	0.000	0.000
77	A	80	GLY	0	-0.003	-0.009	21.335	0.267	0.267	0.000	0.000	0.000	0.000
78	A	81	THR	0	-0.060	-0.026	16.469	0.146	0.146	0.000	0.000	0.000	0.000
79	A	82	TYR	0	-0.036	-0.050	13.020	-0.189	-0.189	0.000	0.000	0.000	0.000
80	A	83	GLY	0	0.000	0.026	18.979	0.213	0.213	0.000	0.000	0.000	0.000
81	A	84	ILE	0	-0.050	-0.019	17.019	0.320	0.320	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.032	-0.029	21.092	0.190	0.190	0.000	0.000	0.000	0.000
83	A	86	THR	0	0.000	-0.010	22.169	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.044	-0.023	24.856	0.287	0.287	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.035	0.021	28.349	0.180	0.180	0.000	0.000	0.000	0.000
86	A	89	ASN	0	-0.001	0.022	27.682	-0.383	-0.383	0.000	0.000	0.000	0.000
87	A	90	SER	0	0.004	-0.005	27.976	-0.114	-0.114	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.042	0.012	20.640	-0.200	-0.200	0.000	0.000	0.000	0.000
89	A	92	ARG	1	0.861	0.937	24.876	10.700	10.700	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.004	0.011	19.889	-0.417	-0.417	0.000	0.000	0.000	0.000
91	A	94	ASN	0	0.033	0.015	23.201	0.802	0.802	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.033	0.010	22.960	-0.547	-0.547	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.031	0.013	23.176	-0.510	-0.510	0.000	0.000	0.000	0.000
94	A	97	THR	0	-0.039	-0.016	21.718	0.459	0.459	0.000	0.000	0.000	0.000
95	A	98	GLY	0	-0.006	-0.004	22.224	-0.502	-0.502	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.027	-0.023	20.294	0.273	0.273	0.000	0.000	0.000	0.000
97	A	100	ASN	0	0.006	0.000	17.806	-1.099	-1.099	0.000	0.000	0.000	0.000
98	A	101	VAL	0	-0.014	-0.009	19.502	0.781	0.781	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.018	0.020	19.675	-0.412	-0.412	0.000	0.000	0.000	0.000
100	A	103	SER	0	-0.029	-0.019	16.758	-0.599	-0.599	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.893	0.942	10.944	21.808	21.808	0.000	0.000	0.000	0.000
102	A	105	THR	0	-0.052	-0.036	14.034	-0.964	-0.964	0.000	0.000	0.000	0.000
103	A	106	TYR	0	0.007	-0.021	10.573	0.838	0.838	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.022	0.018	15.381	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	108	MET	0	-0.071	-0.018	11.950	-0.899	-0.899	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.011	0.002	16.714	0.961	0.961	0.000	0.000	0.000	0.000
107	A	110	ASP	-1	-0.793	-0.867	15.568	-17.652	-17.652	0.000	0.000	0.000	0.000
108	A	111	ASN	0	0.016	0.004	14.042	0.058	0.058	0.000	0.000	0.000	0.000
109	A	112	THR	0	-0.086	-0.066	11.365	-1.580	-1.580	0.000	0.000	0.000	0.000
110	A	113	HIS	1	0.820	0.877	11.553	18.616	18.616	0.000	0.000	0.000	0.000
111	A	114	TYR	0	0.046	0.005	8.654	1.094	1.094	0.000	0.000	0.000	0.000
112	A	115	GLN	0	-0.083	-0.049	14.587	0.320	0.320	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.005	0.004	16.405	-0.275	-0.275	0.000	0.000	0.000	0.000
114	A	117	PHE	0	0.002	-0.010	19.584	0.703	0.703	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.853	-0.931	22.994	-12.934	-12.934	0.000	0.000	0.000	0.000
116	A	119	LEU	0	-0.038	-0.024	24.346	0.524	0.524	0.000	0.000	0.000	0.000
117	A	120	LEU	0	0.012	0.013	27.502	0.390	0.390	0.000	0.000	0.000	0.000
118	A	121	ASN	0	-0.050	-0.023	30.246	0.196	0.196	0.000	0.000	0.000	0.000
119	A	122	GLN	0	-0.061	-0.016	29.694	0.071	0.071	0.000	0.000	0.000	0.000
120	A	123	GLU	-1	-0.735	-0.849	32.295	-8.309	-8.309	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.008	-0.010	25.003	-0.202	-0.202	0.000	0.000	0.000	0.000
122	A	125	THR	0	0.003	-0.022	30.079	0.139	0.139	0.000	0.000	0.000	0.000
123	A	126	PHE	0	-0.001	0.010	28.160	-0.338	-0.338	0.000	0.000	0.000	0.000
124	A	127	THR	0	0.019	0.014	30.228	0.469	0.469	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.012	0.009	28.678	-0.402	-0.402	0.000	0.000	0.000	0.000
126	A	129	ASP	-1	-0.864	-0.906	30.466	-8.583	-8.583	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.026	0.002	30.205	-0.348	-0.348	0.000	0.000	0.000	0.000
128	A	131	SER	0	0.008	-0.016	31.967	0.026	0.026	0.000	0.000	0.000	0.000
129	A	132	HIS	0	-0.101	-0.047	31.708	0.258	0.258	0.000	0.000	0.000	0.000
130	A	133	LEU	0	0.041	0.030	27.520	-0.339	-0.339	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.041	0.033	30.886	0.260	0.260	0.000	0.000	0.000	0.000
132	A	135	CYS	0	0.010	0.014	31.494	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.012	0.002	29.831	-0.053	-0.053	0.000	0.000	0.000	0.000
134	A	137	LEU	0	-0.056	-0.014	26.789	-0.448	-0.448	0.000	0.000	0.000	0.000
135	A	138	ASN	0	-0.026	-0.032	24.622	0.464	0.464	0.000	0.000	0.000	0.000
136	A	139	GLY	0	0.025	0.010	24.052	-0.526	-0.526	0.000	0.000	0.000	0.000
137	A	140	ALA	0	-0.022	-0.006	21.785	0.414	0.414	0.000	0.000	0.000	0.000
138	A	141	LEU	0	-0.051	-0.026	22.298	-0.446	-0.446	0.000	0.000	0.000	0.000
139	A	142	TYR	0	-0.010	-0.026	16.596	0.539	0.539	0.000	0.000	0.000	0.000
140	A	143	PHE	0	0.045	0.016	19.626	-0.424	-0.424	0.000	0.000	0.000	0.000
141	A	144	VAL	0	0.033	0.008	14.945	0.385	0.385	0.000	0.000	0.000	0.000
142	A	145	THR	0	-0.010	0.009	17.120	-0.331	-0.331	0.000	0.000	0.000	0.000
143	A	146	MET	0	-0.019	-0.001	10.464	-0.228	-0.228	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.818	-0.886	10.878	-21.933	-21.933	0.000	0.000	0.000	0.000
145	A	148	ALA	0	0.083	0.029	11.632	-1.322	-1.322	0.000	0.000	0.000	0.000
146	A	149	ASP	-1	-0.809	-0.888	10.425	-26.460	-26.460	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.040	0.019	7.440	-2.705	-2.705	0.000	0.000	0.000	0.000
148	A	151	GLY	0	0.001	-0.005	6.483	-4.603	-4.603	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.052	-0.023	5.981	-2.986	-2.986	0.000	0.000	0.000	0.000
150	A	153	SER	0	-0.077	-0.063	7.772	0.132	0.132	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.839	0.912	9.659	22.807	22.807	0.000	0.000	0.000	0.000
152	A	155	TYR	0	0.034	0.026	5.622	1.494	1.494	0.000	0.000	0.000	0.000
153	A	156	PRO	0	0.056	0.023	5.906	-6.739	-6.739	0.000	0.000	0.000	0.000
159	A	162	ALA	0	0.012	0.006	5.430	0.053	0.053	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.012	0.014	8.444	0.544	0.544	0.000	0.000	0.000	0.000
161	A	164	TYR	0	-0.020	-0.016	5.337	1.934	1.934	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.040	0.034	7.080	-1.198	-1.198	0.000	0.000	0.000	0.000
164	A	167	GLY	0	-0.001	0.003	5.425	2.982	2.982	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.032	-0.048	7.362	2.487	2.487	0.000	0.000	0.000	0.000
166	A	169	CYS	0	-0.054	-0.036	10.105	-2.009	-2.009	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.750	-0.842	13.003	-16.249	-16.249	0.000	0.000	0.000	0.000
168	A	171	SER	0	-0.008	-0.050	16.678	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	172	GLN	0	-0.048	-0.026	18.474	0.725	0.725	0.000	0.000	0.000	0.000
170	A	173	CYS	0	-0.028	-0.009	12.878	0.638	0.638	0.000	0.000	0.000	0.000
171	A	174	PRO	0	0.013	0.007	13.091	-0.425	-0.425	0.000	0.000	0.000	0.000
172	A	175	ARG	1	0.890	0.930	12.841	14.512	14.512	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.848	-0.912	13.151	-21.143	-21.143	0.000	0.000	0.000	0.000
174	A	177	LEU	0	-0.063	-0.001	8.111	-1.327	-1.327	0.000	0.000	0.000	0.000
175	A	178	LYS	1	0.897	0.946	6.140	26.150	26.150	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.019	0.013	6.447	-1.406	-1.406	0.000	0.000	0.000	0.000
182	A	185	ASN	0	-0.050	-0.028	5.422	4.629	4.629	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.002	-0.007	8.375	1.449	1.449	0.000	0.000	0.000	0.000
184	A	187	GLU	-1	-0.918	-0.966	10.907	-16.850	-16.850	0.000	0.000	0.000	0.000
185	A	188	GLY	0	-0.033	-0.033	13.846	0.068	0.068	0.000	0.000	0.000	0.000
186	A	189	TRP	0	-0.115	-0.046	11.767	0.304	0.304	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.021	-0.005	15.142	0.994	0.994	0.000	0.000	0.000	0.000
188	A	191	PRO	0	-0.016	0.001	17.722	-0.285	-0.285	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.019	-0.018	18.686	0.913	0.913	0.000	0.000	0.000	0.000
190	A	193	ALA	0	0.008	-0.011	20.689	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	194	ASN	0	0.020	0.013	23.798	0.334	0.334	0.000	0.000	0.000	0.000
192	A	195	ASN	0	0.013	0.006	19.359	0.122	0.122	0.000	0.000	0.000	0.000
193	A	196	ALA	0	0.027	0.012	19.711	-0.498	-0.498	0.000	0.000	0.000	0.000
194	A	197	ASN	0	0.016	0.015	15.534	-0.681	-0.681	0.000	0.000	0.000	0.000
195	A	198	THR	0	-0.011	0.013	14.553	-1.332	-1.332	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.040	-0.004	15.116	1.052	1.052	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.037	0.002	15.349	-0.534	-0.534	0.000	0.000	0.000	0.000
198	A	201	GLY	0	0.074	0.041	12.892	0.307	0.307	0.000	0.000	0.000	0.000
199	A	202	ASN	0	0.011	0.003	13.945	1.797	1.797	0.000	0.000	0.000	0.000
200	A	203	HIS	1	0.857	0.932	10.706	23.572	23.572	0.000	0.000	0.000	0.000
201	A	204	GLY	0	0.078	0.024	12.951	-0.430	-0.430	0.000	0.000	0.000	0.000
202	A	205	ALA	0	-0.038	-0.016	10.746	-0.141	-0.141	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.031	0.010	17.492	0.483	0.483	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.763	-0.834	19.457	-14.758	-14.758	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.001	-0.017	21.091	0.694	0.694	0.000	0.000	0.000	0.000
206	A	211	ASP	0	0.006	-0.041	21.656	-0.110	-0.110	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.004	0.001	24.537	0.511	0.511	0.000	0.000	0.000	0.000
208	A	213	TRP	0	0.008	-0.003	25.824	0.623	0.623	0.000	0.000	0.000	0.000
209	A	214	GLU	-1	-0.799	-0.890	24.291	-12.513	-12.513	0.000	0.000	0.000	0.000
210	A	215	ALA	0	0.012	0.008	26.873	0.446	0.446	0.000	0.000	0.000	0.000
211	A	216	ASN	0	0.011	-0.008	28.546	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	217	SER	0	-0.045	-0.023	31.192	0.264	0.264	0.000	0.000	0.000	0.000
213	A	218	ILE	0	-0.055	-0.018	34.412	0.346	0.346	0.000	0.000	0.000	0.000
214	A	219	SER	0	-0.011	-0.047	33.852	0.308	0.308	0.000	0.000	0.000	0.000
215	A	220	GLU	-1	-0.823	-0.873	31.496	-9.105	-9.105	0.000	0.000	0.000	0.000
216	A	221	ALA	0	-0.011	-0.021	29.421	0.249	0.249	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.031	0.008	29.040	-0.242	-0.242	0.000	0.000	0.000	0.000
218	A	223	THR	0	0.023	0.000	26.730	0.443	0.443	0.000	0.000	0.000	0.000
219	A	224	PRO	0	-0.022	0.000	26.109	-0.513	-0.513	0.000	0.000	0.000	0.000
220	A	225	HIS	1	0.872	0.932	23.228	12.434	12.434	0.000	0.000	0.000	0.000
221	A	226	PRO	0	-0.026	0.011	23.622	-0.523	-0.523	0.000	0.000	0.000	0.000
222	A	227	CYS	0	-0.047	0.004	20.177	-0.311	-0.311	0.000	0.000	0.000	0.000
223	A	228	ASP	-1	-0.794	-0.879	23.526	-11.587	-11.587	0.000	0.000	0.000	0.000
224	A	229	THR	0	-0.082	-0.045	20.079	-0.090	-0.090	0.000	0.000	0.000	0.000
225	A	230	PRO	0	0.030	0.029	20.837	-0.296	-0.296	0.000	0.000	0.000	0.000
226	A	231	GLY	0	0.079	0.028	17.006	-0.197	-0.197	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.052	-0.022	9.835	-0.058	-0.058	0.000	0.000	0.000	0.000
228	A	233	SER	0	-0.031	-0.005	14.240	0.202	0.202	0.000	0.000	0.000	0.000
229	A	234	VAL	0	-0.008	-0.013	10.900	-0.481	-0.481	0.000	0.000	0.000	0.000
230	A	235	CYS	0	-0.080	0.009	13.831	0.149	0.149	0.000	0.000	0.000	0.000
231	A	236	THR	0	0.019	-0.019	15.120	-1.615	-1.615	0.000	0.000	0.000	0.000
232	A	237	THR	0	-0.040	-0.029	17.114	1.328	1.328	0.000	0.000	0.000	0.000
233	A	238	ASP	-1	-0.730	-0.860	19.090	-13.288	-13.288	0.000	0.000	0.000	0.000
234	A	239	ALA	0	-0.036	-0.008	21.407	0.371	0.371	0.000	0.000	0.000	0.000
235	A	241	GLY	0	0.025	0.031	19.952	0.099	0.099	0.000	0.000	0.000	0.000
236	A	242	GLY	0	0.016	0.022	20.937	-0.564	-0.564	0.000	0.000	0.000	0.000
237	A	243	THR	0	-0.029	-0.050	21.197	0.670	0.670	0.000	0.000	0.000	0.000
238	A	244	TYR	0	-0.036	-0.016	15.712	0.272	0.272	0.000	0.000	0.000	0.000
239	A	245	SER	0	-0.026	-0.023	20.377	-0.625	-0.625	0.000	0.000	0.000	0.000
240	A	246	SER	0	-0.077	-0.054	22.678	0.432	0.432	0.000	0.000	0.000	0.000
241	A	247	ASP	-1	-0.880	-0.942	25.995	-10.172	-10.172	0.000	0.000	0.000	0.000
242	A	248	ARG	1	0.828	0.909	24.898	10.885	10.885	0.000	0.000	0.000	0.000
243	A	249	TYR	0	-0.078	-0.102	25.308	-0.260	-0.260	0.000	0.000	0.000	0.000
244	A	250	ALA	0	-0.035	-0.004	25.431	0.064	0.064	0.000	0.000	0.000	0.000
245	A	251	GLY	0	0.036	0.042	22.858	-0.238	-0.238	0.000	0.000	0.000	0.000
246	A	252	THR	0	-0.024	-0.031	19.980	0.409	0.409	0.000	0.000	0.000	0.000
247	A	254	ASP	-1	-0.727	-0.860	22.662	-10.449	-10.449	0.000	0.000	0.000	0.000
248	A	255	PRO	0	0.016	0.025	23.724	-0.188	-0.188	0.000	0.000	0.000	0.000
249	A	256	ASP	-1	-0.767	-0.846	24.774	-10.465	-10.465	0.000	0.000	0.000	0.000
250	A	257	GLY	0	0.008	0.001	27.890	-0.102	-0.102	0.000	0.000	0.000	0.000
251	A	258	CYS	0	-0.054	-0.030	28.482	0.383	0.383	0.000	0.000	0.000	0.000
252	A	259	ASP	-1	-0.802	-0.881	30.620	-9.296	-9.296	0.000	0.000	0.000	0.000
253	A	260	PHE	0	-0.015	0.003	32.065	0.375	0.375	0.000	0.000	0.000	0.000
254	A	261	ASN	0	0.067	0.033	33.574	0.075	0.075	0.000	0.000	0.000	0.000
255	A	262	PRO	0	0.034	0.013	35.368	0.214	0.214	0.000	0.000	0.000	0.000
256	A	263	TYR	0	0.007	0.007	38.180	0.275	0.275	0.000	0.000	0.000	0.000
257	A	264	ARG	1	0.781	0.868	34.375	8.790	8.790	0.000	0.000	0.000	0.000
258	A	265	LEU	0	0.003	0.010	38.358	0.178	0.178	0.000	0.000	0.000	0.000
259	A	266	GLY	0	0.035	0.011	41.177	0.196	0.196	0.000	0.000	0.000	0.000
260	A	267	VAL	0	-0.059	-0.030	42.340	0.238	0.238	0.000	0.000	0.000	0.000
261	A	268	THR	0	-0.001	-0.001	42.391	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	269	ASP	-1	-0.909	-0.953	43.474	-6.692	-6.692	0.000	0.000	0.000	0.000
263	A	270	PHE	0	0.018	0.012	38.513	0.051	0.051	0.000	0.000	0.000	0.000
264	A	271	TYR	0	0.053	0.011	33.404	0.011	0.011	0.000	0.000	0.000	0.000
265	A	272	GLY	0	0.059	0.021	38.352	0.071	0.071	0.000	0.000	0.000	0.000
266	A	273	SER	0	-0.011	-0.007	39.366	0.112	0.112	0.000	0.000	0.000	0.000
267	A	274	GLY	0	-0.016	-0.013	41.254	0.138	0.138	0.000	0.000	0.000	0.000
268	A	275	LYS	1	0.739	0.891	41.897	7.398	7.398	0.000	0.000	0.000	0.000
269	A	276	THR	0	-0.042	-0.020	43.460	0.079	0.079	0.000	0.000	0.000	0.000
270	A	277	VAL	0	-0.014	0.004	37.466	0.014	0.014	0.000	0.000	0.000	0.000
271	A	278	ASP	-1	-0.826	-0.885	40.029	-7.385	-7.385	0.000	0.000	0.000	0.000
272	A	279	THR	0	-0.033	-0.037	36.147	-0.036	-0.036	0.000	0.000	0.000	0.000
273	A	280	THR	0	-0.081	-0.060	36.944	-0.144	-0.144	0.000	0.000	0.000	0.000
274	A	281	LYS	1	0.894	0.949	38.492	7.075	7.075	0.000	0.000	0.000	0.000
275	A	282	PRO	0	0.030	0.010	34.623	-0.065	-0.065	0.000	0.000	0.000	0.000
276	A	283	PHE	0	-0.027	-0.009	33.536	0.302	0.302	0.000	0.000	0.000	0.000
277	A	284	THR	0	-0.015	-0.008	34.143	-0.210	-0.210	0.000	0.000	0.000	0.000
278	A	285	VAL	0	-0.013	-0.006	31.688	0.277	0.277	0.000	0.000	0.000	0.000
279	A	286	VAL	0	0.009	0.011	32.517	-0.268	-0.268	0.000	0.000	0.000	0.000
280	A	287	THR	0	0.016	-0.007	30.465	0.132	0.132	0.000	0.000	0.000	0.000
281	A	288	GLN	0	-0.062	-0.031	32.236	-0.063	-0.063	0.000	0.000	0.000	0.000
282	A	289	PHE	0	0.034	0.009	28.651	0.013	0.013	0.000	0.000	0.000	0.000
283	A	290	VAL	0	0.000	0.005	32.666	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	291	THR	0	0.028	0.001	33.173	0.023	0.023	0.000	0.000	0.000	0.000
285	A	292	ASN	0	-0.042	-0.033	35.754	0.029	0.029	0.000	0.000	0.000	0.000
286	A	293	ASP	-1	-0.853	-0.918	37.678	-8.144	-8.144	0.000	0.000	0.000	0.000
287	A	294	GLY	0	-0.006	0.016	38.551	0.159	0.159	0.000	0.000	0.000	0.000
288	A	295	THR	0	-0.053	-0.045	36.305	-0.077	-0.077	0.000	0.000	0.000	0.000
289	A	296	SER	0	0.019	-0.003	31.057	0.043	0.043	0.000	0.000	0.000	0.000
290	A	297	THR	0	0.000	0.009	30.946	-0.270	-0.270	0.000	0.000	0.000	0.000
291	A	298	GLY	0	0.001	0.035	32.634	0.092	0.092	0.000	0.000	0.000	0.000
292	A	299	SER	0	-0.003	-0.020	32.330	-0.402	-0.402	0.000	0.000	0.000	0.000
293	A	300	LEU	0	-0.019	-0.019	29.670	0.249	0.249	0.000	0.000	0.000	0.000
294	A	301	SER	0	-0.054	-0.020	32.928	0.096	0.096	0.000	0.000	0.000	0.000
295	A	302	GLU	-1	-0.795	-0.898	35.709	-7.574	-7.574	0.000	0.000	0.000	0.000
296	A	303	ILE	0	-0.012	0.012	30.088	-0.132	-0.132	0.000	0.000	0.000	0.000
297	A	304	ARG	1	0.831	0.892	34.164	7.947	7.947	0.000	0.000	0.000	0.000
298	A	305	ARG	1	0.849	0.920	30.675	9.084	9.084	0.000	0.000	0.000	0.000
299	A	306	TYR	0	-0.061	-0.024	36.298	0.268	0.268	0.000	0.000	0.000	0.000
300	A	307	TYR	0	0.016	-0.035	34.931	-0.238	-0.238	0.000	0.000	0.000	0.000
301	A	308	VAL	0	-0.008	-0.007	37.922	0.244	0.244	0.000	0.000	0.000	0.000
302	A	309	GLN	0	0.003	-0.001	38.690	-0.068	-0.068	0.000	0.000	0.000	0.000
303	A	310	ASN	0	-0.046	-0.029	41.037	0.127	0.127	0.000	0.000	0.000	0.000
304	A	311	GLY	0	0.013	0.012	42.478	0.159	0.159	0.000	0.000	0.000	0.000
305	A	312	VAL	0	-0.035	-0.010	43.961	0.085	0.085	0.000	0.000	0.000	0.000
306	A	313	VAL	0	0.012	0.006	42.253	-0.164	-0.164	0.000	0.000	0.000	0.000
307	A	314	ILE	0	-0.011	-0.003	41.455	0.189	0.189	0.000	0.000	0.000	0.000
308	A	315	PRO	0	0.002	-0.014	41.084	-0.198	-0.198	0.000	0.000	0.000	0.000
309	A	316	GLN	0	0.092	0.065	35.825	0.097	0.097	0.000	0.000	0.000	0.000
310	A	317	PRO	0	-0.046	-0.002	40.147	0.191	0.191	0.000	0.000	0.000	0.000
311	A	318	SER	0	-0.012	-0.033	41.797	-0.141	-0.141	0.000	0.000	0.000	0.000
312	A	319	SER	0	-0.015	-0.019	42.146	0.035	0.035	0.000	0.000	0.000	0.000
313	A	320	LYS	1	0.841	0.923	43.675	6.696	6.696	0.000	0.000	0.000	0.000
314	A	321	ILE	0	-0.024	0.010	42.313	0.147	0.147	0.000	0.000	0.000	0.000
315	A	322	SER	0	-0.024	-0.017	45.626	0.024	0.024	0.000	0.000	0.000	0.000
316	A	323	GLY	0	0.024	0.002	46.514	-0.083	-0.083	0.000	0.000	0.000	0.000
317	A	324	ILE	0	0.023	0.029	40.250	-0.067	-0.067	0.000	0.000	0.000	0.000
318	A	325	SER	0	-0.028	-0.005	43.506	0.171	0.171	0.000	0.000	0.000	0.000
319	A	326	GLY	0	0.029	0.012	42.646	-0.138	-0.138	0.000	0.000	0.000	0.000
320	A	327	ASN	0	-0.044	-0.037	40.682	-0.031	-0.031	0.000	0.000	0.000	0.000
321	A	328	VAL	0	-0.016	0.005	37.732	-0.119	-0.119	0.000	0.000	0.000	0.000
322	A	329	ILE	0	0.012	0.018	32.220	0.085	0.085	0.000	0.000	0.000	0.000
323	A	330	ASN	0	0.033	-0.003	35.431	-0.155	-0.155	0.000	0.000	0.000	0.000
324	A	331	SER	0	-0.001	-0.025	37.114	-0.112	-0.112	0.000	0.000	0.000	0.000
325	A	332	ASP	-1	-0.895	-0.931	38.310	-7.282	-7.282	0.000	0.000	0.000	0.000
326	A	333	TYR	0	-0.015	-0.023	35.497	0.186	0.186	0.000	0.000	0.000	0.000
327	A	335	ALA	0	-0.047	-0.015	36.811	-0.043	-0.043	0.000	0.000	0.000	0.000
328	A	336	ALA	0	-0.006	-0.007	39.647	0.109	0.109	0.000	0.000	0.000	0.000
329	A	337	GLU	-1	-0.823	-0.922	35.126	-8.633	-8.633	0.000	0.000	0.000	0.000
330	A	338	ILE	0	-0.044	-0.022	35.343	0.052	0.052	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.064	-0.020	38.295	0.116	0.116	0.000	0.000	0.000	0.000
332	A	340	THR	0	-0.081	-0.041	42.004	0.079	0.079	0.000	0.000	0.000	0.000
333	A	341	PHE	0	-0.010	-0.010	37.415	0.131	0.131	0.000	0.000	0.000	0.000
334	A	342	GLY	0	-0.010	0.020	39.780	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	343	GLY	0	0.014	0.003	36.402	-0.186	-0.186	0.000	0.000	0.000	0.000
336	A	344	THR	0	-0.046	-0.028	31.848	0.227	0.227	0.000	0.000	0.000	0.000
337	A	345	ALA	0	0.034	0.028	33.181	-0.177	-0.177	0.000	0.000	0.000	0.000
338	A	346	SER	0	-0.040	-0.060	28.511	0.112	0.112	0.000	0.000	0.000	0.000
339	A	347	PHE	0	0.052	0.038	29.286	-0.111	-0.111	0.000	0.000	0.000	0.000
340	A	348	SER	0	-0.048	-0.027	30.548	-0.108	-0.108	0.000	0.000	0.000	0.000
341	A	349	LYS	1	0.925	0.949	30.790	9.013	9.013	0.000	0.000	0.000	0.000
342	A	350	HIS	1	0.826	0.918	26.103	11.509	11.509	0.000	0.000	0.000	0.000
343	A	351	GLY	0	0.056	0.029	27.903	-0.286	-0.286	0.000	0.000	0.000	0.000
344	A	352	GLY	0	-0.006	-0.006	30.473	0.137	0.137	0.000	0.000	0.000	0.000
345	A	353	LEU	0	0.018	-0.001	29.477	-0.370	-0.370	0.000	0.000	0.000	0.000
346	A	354	THR	0	0.024	0.020	30.305	-0.107	-0.107	0.000	0.000	0.000	0.000
347	A	355	ASN	0	-0.032	-0.024	26.093	0.124	0.124	0.000	0.000	0.000	0.000
348	A	356	MET	0	-0.045	0.002	23.304	-0.422	-0.422	0.000	0.000	0.000	0.000
349	A	357	ALA	0	0.006	-0.002	25.867	-0.311	-0.311	0.000	0.000	0.000	0.000
350	A	358	ALA	0	0.025	0.013	25.305	-0.228	-0.228	0.000	0.000	0.000	0.000
351	A	359	GLY	0	-0.016	-0.019	22.089	-0.480	-0.480	0.000	0.000	0.000	0.000
352	A	360	MET	0	-0.020	-0.011	22.026	-0.388	-0.388	0.000	0.000	0.000	0.000
353	A	361	GLU	-1	-0.949	-0.972	24.577	-10.665	-10.665	0.000	0.000	0.000	0.000
354	A	362	ALA	0	-0.089	-0.038	20.389	-0.079	-0.079	0.000	0.000	0.000	0.000
355	A	363	GLY	0	0.049	0.044	20.356	-0.628	-0.628	0.000	0.000	0.000	0.000
356	A	364	MET	0	-0.093	-0.040	18.863	-0.292	-0.292	0.000	0.000	0.000	0.000
357	A	365	VAL	0	0.005	0.006	14.087	0.388	0.388	0.000	0.000	0.000	0.000
358	A	366	LEU	0	-0.019	-0.001	17.285	0.314	0.314	0.000	0.000	0.000	0.000
359	A	367	VAL	0	-0.034	-0.021	15.747	-0.954	-0.954	0.000	0.000	0.000	0.000
360	A	368	MET	0	-0.015	-0.001	17.904	1.188	1.188	0.000	0.000	0.000	0.000
361	A	369	SER	0	0.004	-0.001	18.054	-0.653	-0.653	0.000	0.000	0.000	0.000
362	A	370	LEU	0	-0.018	0.001	19.710	0.771	0.771	0.000	0.000	0.000	0.000
363	A	371	TRP	0	0.004	0.000	19.932	-0.640	-0.640	0.000	0.000	0.000	0.000
364	A	372	ASP	0	-0.001	-0.044	21.875	0.398	0.398	0.000	0.000	0.000	0.000
365	A	373	ASP	-1	-0.736	-0.872	22.533	-12.267	-12.267	0.000	0.000	0.000	0.000
366	A	374	TYR	0	-0.021	-0.034	22.275	0.456	0.456	0.000	0.000	0.000	0.000
367	A	375	ALA	0	-0.049	-0.004	23.737	0.176	0.176	0.000	0.000	0.000	0.000
368	A	376	VAL	0	-0.028	-0.023	25.662	0.420	0.420	0.000	0.000	0.000	0.000
369	A	377	ASN	0	-0.024	-0.004	27.768	0.113	0.113	0.000	0.000	0.000	0.000
370	A	378	MET	0	-0.031	0.003	24.361	0.161	0.161	0.000	0.000	0.000	0.000
371	A	379	LEU	0	-0.012	0.004	28.848	0.280	0.280	0.000	0.000	0.000	0.000
372	A	380	TRP	0	-0.050	-0.033	25.464	0.475	0.475	0.000	0.000	0.000	0.000
373	A	381	LEU	0	-0.008	0.017	28.082	0.149	0.149	0.000	0.000	0.000	0.000
374	A	382	ASP	-1	-0.742	-0.893	31.467	-9.066	-9.066	0.000	0.000	0.000	0.000
375	A	383	SER	0	-0.009	-0.007	34.151	0.297	0.297	0.000	0.000	0.000	0.000
376	A	384	THR	0	-0.040	-0.032	36.412	0.130	0.130	0.000	0.000	0.000	0.000
377	A	385	TYR	0	0.022	0.013	31.227	-0.072	-0.072	0.000	0.000	0.000	0.000
378	A	386	PRO	0	0.065	0.007	35.366	0.018	0.018	0.000	0.000	0.000	0.000
379	A	387	THR	0	0.020	0.014	35.657	0.210	0.210	0.000	0.000	0.000	0.000
380	A	388	ASN	0	-0.044	-0.020	38.307	0.095	0.095	0.000	0.000	0.000	0.000
381	A	389	ALA	0	0.025	0.025	39.733	0.183	0.183	0.000	0.000	0.000	0.000
382	A	390	THR	0	0.037	0.012	41.596	0.008	0.008	0.000	0.000	0.000	0.000
383	A	391	GLY	0	-0.018	0.000	43.587	0.139	0.139	0.000	0.000	0.000	0.000
384	A	392	THR	0	-0.069	-0.041	42.546	0.065	0.065	0.000	0.000	0.000	0.000
385	A	393	PRO	0	0.024	-0.010	42.939	-0.085	-0.085	0.000	0.000	0.000	0.000
386	A	394	GLY	0	0.076	0.052	39.434	-0.106	-0.106	0.000	0.000	0.000	0.000
387	A	395	ALA	0	-0.013	0.018	37.972	-0.250	-0.250	0.000	0.000	0.000	0.000
388	A	396	ALA	0	-0.019	-0.012	37.998	-0.185	-0.185	0.000	0.000	0.000	0.000
389	A	397	ARG	1	0.858	0.916	33.111	8.861	8.861	0.000	0.000	0.000	0.000
390	A	398	GLY	0	0.055	0.045	36.517	-0.129	-0.129	0.000	0.000	0.000	0.000
391	A	399	THR	0	-0.077	-0.034	37.987	0.162	0.162	0.000	0.000	0.000	0.000
392	A	401	ALA	0	0.025	0.031	37.773	0.066	0.066	0.000	0.000	0.000	0.000
393	A	402	THR	0	0.014	0.005	36.845	-0.180	-0.180	0.000	0.000	0.000	0.000
394	A	403	THR	0	-0.043	-0.019	36.364	-0.144	-0.144	0.000	0.000	0.000	0.000
395	A	404	SER	0	-0.052	-0.028	35.023	-0.152	-0.152	0.000	0.000	0.000	0.000
396	A	405	GLY	0	0.101	0.026	30.988	-0.088	-0.088	0.000	0.000	0.000	0.000
397	A	406	ASP	-1	-0.816	-0.878	29.326	-10.323	-10.323	0.000	0.000	0.000	0.000
398	A	407	PRO	0	0.011	0.014	25.161	0.136	0.136	0.000	0.000	0.000	0.000
399	A	408	LYS	1	0.913	0.954	24.358	11.913	11.913	0.000	0.000	0.000	0.000
400	A	409	THR	0	-0.068	-0.055	28.885	0.267	0.267	0.000	0.000	0.000	0.000
401	A	410	VAL	0	-0.010	-0.007	28.130	0.190	0.190	0.000	0.000	0.000	0.000
402	A	411	GLU	-1	-0.823	-0.900	24.611	-12.076	-12.076	0.000	0.000	0.000	0.000
403	A	412	SER	0	-0.063	-0.024	28.316	0.098	0.098	0.000	0.000	0.000	0.000
404	A	413	GLN	0	-0.052	-0.026	31.411	0.058	0.058	0.000	0.000	0.000	0.000
405	A	414	SER	0	-0.003	-0.004	31.466	0.301	0.301	0.000	0.000	0.000	0.000
406	A	415	GLY	0	0.086	0.055	28.590	-0.200	-0.200	0.000	0.000	0.000	0.000
407	A	416	SER	0	-0.069	-0.036	28.160	-0.338	-0.338	0.000	0.000	0.000	0.000
408	A	417	SER	0	0.010	-0.012	28.546	0.174	0.174	0.000	0.000	0.000	0.000
409	A	418	TYR	0	-0.084	-0.054	26.844	-0.359	-0.359	0.000	0.000	0.000	0.000
410	A	419	VAL	0	0.009	0.032	24.411	0.328	0.328	0.000	0.000	0.000	0.000
411	A	420	THR	0	-0.026	-0.022	26.402	-0.323	-0.323	0.000	0.000	0.000	0.000
412	A	421	PHE	0	0.025	0.019	23.551	0.328	0.328	0.000	0.000	0.000	0.000
413	A	422	SER	0	-0.017	-0.022	26.953	-0.183	-0.183	0.000	0.000	0.000	0.000
414	A	423	ASP	-1	-0.872	-0.935	29.132	-9.162	-9.162	0.000	0.000	0.000	0.000
415	A	424	ILE	0	0.022	0.025	23.873	0.138	0.138	0.000	0.000	0.000	0.000
416	A	425	ARG	1	0.771	0.853	28.090	8.863	8.863	0.000	0.000	0.000	0.000
417	A	426	VAL	0	0.030	0.015	26.953	-0.088	-0.088	0.000	0.000	0.000	0.000
418	A	427	GLY	0	0.038	0.031	29.926	0.078	0.078	0.000	0.000	0.000	0.000
419	A	428	PRO	0	0.019	0.021	32.585	-0.039	-0.039	0.000	0.000	0.000	0.000
420	A	429	PHE	0	-0.006	-0.003	34.715	0.061	0.061	0.000	0.000	0.000	0.000
421	A	430	ASN	0	-0.097	-0.054	37.593	0.268	0.268	0.000	0.000	0.000	0.000
422	A	431	SER	0	-0.108	-0.061	36.038	0.107	0.107	0.000	0.000	0.000	0.000
423	A	432	THR	-1	-0.802	-0.880	32.816	-8.434	-8.434	0.000	0.000	0.000	0.000

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