FMO DATABASE

FMODB ID: MZ6RZ

Calculation Name: 1E8T-B-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-glucopyranose | calcium ion

Ligand 3-letter code: NAG | CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E8T

Chain ID: B

ChEMBL ID:

UniProt ID: Q9Q2W5

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	443
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8590774.198452
FMO2-HF: Nuclear repulsion	8415987.279437
FMO2-HF: Total energy	-174786.919015
FMO2-MP2: Total energy	-175292.142027

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(B:124:GLY)

Summations of interaction energy for fragment #1(B:124: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.
24.894	28.244	1.178	-2.133	-2.392	-0.023

Interaction energy analysis for fragmet #1(B:124:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.919

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	B	126	PRO	0	0.032	0.027	3.837	-6.925	-6.133	-0.005	-0.412	-0.374	0.000
6	B	129	ASP	-1	-0.758	-0.863	4.595	-58.436	-58.403	-0.001	-0.011	-0.021	0.000
88	B	212	ARG	1	0.774	0.854	2.618	56.024	58.432	1.186	-1.688	-1.905	-0.023
98	B	222	SER	0	-0.010	0.009	4.566	-5.113	-5.059	-0.001	-0.008	-0.045	0.000
100	B	224	LEU	0	-0.073	-0.022	4.727	-5.153	-5.090	-0.001	-0.014	-0.047	0.000
4	B	127	ILE	0	-0.018	-0.013	5.917	7.275	7.275	0.000	0.000	0.000	0.000
5	B	128	HIS	0	0.019	0.019	5.928	-9.535	-9.535	0.000	0.000	0.000	0.000
7	B	130	PRO	0	0.012	-0.026	7.188	4.160	4.160	0.000	0.000	0.000	0.000
8	B	131	ASP	-1	-0.856	-0.901	10.262	-23.159	-23.159	0.000	0.000	0.000	0.000
9	B	132	PHE	0	0.035	0.001	9.685	2.459	2.459	0.000	0.000	0.000	0.000
10	B	133	ILE	0	-0.020	0.011	10.226	1.591	1.591	0.000	0.000	0.000	0.000
11	B	134	GLY	0	-0.011	-0.004	13.671	1.291	1.291	0.000	0.000	0.000	0.000
12	B	135	GLY	0	0.029	0.007	16.188	1.388	1.388	0.000	0.000	0.000	0.000
13	B	136	ILE	0	-0.010	-0.002	13.958	0.522	0.522	0.000	0.000	0.000	0.000
14	B	137	GLY	0	0.054	0.030	17.377	0.292	0.292	0.000	0.000	0.000	0.000
15	B	138	LYS	1	0.851	0.931	20.413	15.858	15.858	0.000	0.000	0.000	0.000
16	B	139	GLU	-1	-0.797	-0.878	23.012	-10.914	-10.914	0.000	0.000	0.000	0.000
17	B	140	LEU	0	-0.043	-0.011	21.250	-0.126	-0.126	0.000	0.000	0.000	0.000
18	B	141	ILE	0	-0.022	-0.010	24.844	-0.122	-0.122	0.000	0.000	0.000	0.000
19	B	142	VAL	0	-0.011	0.001	28.215	0.193	0.193	0.000	0.000	0.000	0.000
20	B	143	ASP	-1	-0.804	-0.885	31.342	-9.200	-9.200	0.000	0.000	0.000	0.000
21	B	144	ASN	0	0.010	0.000	34.012	-0.114	-0.114	0.000	0.000	0.000	0.000
22	B	145	ALA	0	-0.023	0.000	37.472	0.174	0.174	0.000	0.000	0.000	0.000
23	B	146	SER	0	0.003	-0.010	35.505	0.122	0.122	0.000	0.000	0.000	0.000
24	B	147	ASP	-1	-0.800	-0.894	37.651	-8.231	-8.231	0.000	0.000	0.000	0.000
25	B	148	VAL	0	0.014	0.031	34.295	-0.280	-0.280	0.000	0.000	0.000	0.000
26	B	149	THR	0	-0.036	-0.030	34.541	-0.277	-0.277	0.000	0.000	0.000	0.000
27	B	150	SER	0	-0.055	-0.040	36.037	-0.068	-0.068	0.000	0.000	0.000	0.000
28	B	151	PHE	0	0.012	-0.002	29.882	-0.259	-0.259	0.000	0.000	0.000	0.000
29	B	152	TYR	0	-0.017	-0.027	30.801	0.192	0.192	0.000	0.000	0.000	0.000
30	B	153	PRO	0	-0.011	0.007	27.310	-0.346	-0.346	0.000	0.000	0.000	0.000
31	B	154	SER	0	0.029	0.007	25.236	0.326	0.326	0.000	0.000	0.000	0.000
32	B	155	ALA	0	0.011	0.007	27.580	0.192	0.192	0.000	0.000	0.000	0.000
33	B	156	PHE	0	-0.005	-0.003	23.698	-0.419	-0.419	0.000	0.000	0.000	0.000
34	B	157	GLN	0	-0.032	-0.025	19.804	0.786	0.786	0.000	0.000	0.000	0.000
35	B	158	GLU	-1	-0.880	-0.942	16.575	-18.644	-18.644	0.000	0.000	0.000	0.000
36	B	159	HIS	0	-0.008	0.003	17.428	-0.739	-0.739	0.000	0.000	0.000	0.000
37	B	160	LEU	0	-0.009	0.005	13.751	-0.868	-0.868	0.000	0.000	0.000	0.000
38	B	161	ASN	0	-0.007	-0.020	13.742	-0.348	-0.348	0.000	0.000	0.000	0.000
39	B	162	PHE	0	0.004	0.010	12.072	-0.321	-0.321	0.000	0.000	0.000	0.000
40	B	163	ILE	0	-0.031	-0.009	13.507	-0.104	-0.104	0.000	0.000	0.000	0.000
41	B	164	PRO	0	-0.018	0.000	16.471	0.419	0.419	0.000	0.000	0.000	0.000
42	B	165	ALA	0	0.013	-0.001	18.903	0.588	0.588	0.000	0.000	0.000	0.000
43	B	166	PRO	0	-0.021	-0.015	22.387	-0.261	-0.261	0.000	0.000	0.000	0.000
44	B	167	THR	0	0.005	0.013	24.551	-0.045	-0.045	0.000	0.000	0.000	0.000
45	B	168	THR	0	0.017	-0.008	25.439	0.001	0.001	0.000	0.000	0.000	0.000
46	B	169	GLY	0	-0.014	-0.013	28.964	-0.077	-0.077	0.000	0.000	0.000	0.000
47	B	170	SER	0	-0.005	-0.003	30.581	0.037	0.037	0.000	0.000	0.000	0.000
48	B	171	GLY	0	0.049	0.038	30.088	0.304	0.304	0.000	0.000	0.000	0.000
49	B	172	CYS	0	-0.077	-0.045	28.918	-0.398	-0.398	0.000	0.000	0.000	0.000
50	B	173	THR	0	-0.012	0.001	23.151	0.016	0.016	0.000	0.000	0.000	0.000
51	B	174	ARG	1	0.843	0.881	26.033	10.310	10.310	0.000	0.000	0.000	0.000
52	B	175	ILE	0	-0.011	-0.004	26.202	-0.297	-0.297	0.000	0.000	0.000	0.000
53	B	176	PRO	0	-0.020	0.000	23.180	-0.434	-0.434	0.000	0.000	0.000	0.000
54	B	177	SER	0	0.005	-0.016	22.218	0.188	0.188	0.000	0.000	0.000	0.000
55	B	178	PHE	0	-0.023	-0.039	15.221	-1.037	-1.037	0.000	0.000	0.000	0.000
56	B	179	ASP	-1	-0.788	-0.861	18.410	-14.960	-14.960	0.000	0.000	0.000	0.000
57	B	180	MET	0	-0.083	-0.037	14.407	-1.979	-1.979	0.000	0.000	0.000	0.000
58	B	181	SER	0	0.047	0.038	14.848	0.487	0.487	0.000	0.000	0.000	0.000
59	B	182	ALA	0	0.014	-0.020	14.864	-1.194	-1.194	0.000	0.000	0.000	0.000
60	B	183	THR	0	-0.013	0.006	11.718	-0.710	-0.710	0.000	0.000	0.000	0.000
61	B	184	HIS	1	0.867	0.910	10.336	19.620	19.620	0.000	0.000	0.000	0.000
62	B	185	TYR	0	0.019	0.011	10.154	1.603	1.603	0.000	0.000	0.000	0.000
63	B	186	CYS	0	-0.087	0.005	12.877	-2.019	-2.019	0.000	0.000	0.000	0.000
64	B	187	TYR	0	0.019	-0.023	15.540	0.740	0.740	0.000	0.000	0.000	0.000
65	B	188	THR	0	-0.016	-0.028	17.230	-0.104	-0.104	0.000	0.000	0.000	0.000
66	B	189	HIS	0	0.055	0.042	20.050	0.045	0.045	0.000	0.000	0.000	0.000
67	B	190	ASN	0	0.057	0.043	22.853	0.101	0.101	0.000	0.000	0.000	0.000
68	B	191	VAL	0	-0.025	-0.026	24.273	-0.128	-0.128	0.000	0.000	0.000	0.000
69	B	192	ILE	0	0.016	0.024	26.667	0.171	0.171	0.000	0.000	0.000	0.000
70	B	193	LEU	0	0.067	0.031	28.187	-0.138	-0.138	0.000	0.000	0.000	0.000
71	B	194	SER	0	-0.077	-0.037	30.946	0.209	0.209	0.000	0.000	0.000	0.000
72	B	195	GLY	0	0.014	0.026	34.180	0.194	0.194	0.000	0.000	0.000	0.000
73	B	197	ARG	1	0.922	0.956	34.035	7.905	7.905	0.000	0.000	0.000	0.000
74	B	198	ASP	-1	-0.745	-0.859	34.478	-9.327	-9.327	0.000	0.000	0.000	0.000
75	B	199	HIS	0	0.043	0.037	35.966	-0.227	-0.227	0.000	0.000	0.000	0.000
76	B	200	SER	0	-0.043	-0.030	35.007	0.220	0.220	0.000	0.000	0.000	0.000
77	B	201	HIS	0	0.028	0.024	33.557	-0.275	-0.275	0.000	0.000	0.000	0.000
78	B	202	SER	0	-0.040	-0.023	29.526	-0.176	-0.176	0.000	0.000	0.000	0.000
79	B	203	HIS	0	-0.017	-0.005	25.716	0.469	0.469	0.000	0.000	0.000	0.000
80	B	204	GLN	0	0.029	-0.008	23.252	0.471	0.471	0.000	0.000	0.000	0.000
81	B	205	TYR	0	0.010	0.020	14.864	-0.767	-0.767	0.000	0.000	0.000	0.000
82	B	206	LEU	0	0.005	0.014	17.580	0.249	0.249	0.000	0.000	0.000	0.000
83	B	207	ALA	0	-0.004	-0.009	13.233	-0.819	-0.819	0.000	0.000	0.000	0.000
84	B	208	LEU	0	0.025	0.012	10.530	0.771	0.771	0.000	0.000	0.000	0.000
85	B	209	GLY	0	0.010	-0.009	8.508	-2.393	-2.393	0.000	0.000	0.000	0.000
86	B	210	VAL	0	-0.043	-0.006	5.252	1.904	1.904	0.000	0.000	0.000	0.000
87	B	211	LEU	0	0.021	0.010	7.958	-1.296	-1.296	0.000	0.000	0.000	0.000
89	B	213	THR	0	-0.016	-0.023	7.757	3.139	3.139	0.000	0.000	0.000	0.000
90	B	214	THR	0	-0.047	-0.007	8.327	-2.349	-2.349	0.000	0.000	0.000	0.000
91	B	215	ALA	0	0.031	0.002	10.333	1.123	1.123	0.000	0.000	0.000	0.000
92	B	216	THR	0	-0.036	-0.024	12.281	1.743	1.743	0.000	0.000	0.000	0.000
93	B	217	GLY	0	0.019	0.013	13.584	1.295	1.295	0.000	0.000	0.000	0.000
94	B	218	ARG	1	0.913	0.969	13.736	19.963	19.963	0.000	0.000	0.000	0.000
95	B	219	ILE	0	0.041	0.015	12.324	-2.620	-2.620	0.000	0.000	0.000	0.000
96	B	220	PHE	0	-0.052	-0.035	5.946	0.700	0.700	0.000	0.000	0.000	0.000
97	B	221	PHE	0	0.029	0.010	9.738	-1.672	-1.672	0.000	0.000	0.000	0.000
99	B	223	THR	0	0.025	-0.002	6.952	-1.213	-1.213	0.000	0.000	0.000	0.000
101	B	225	ARG	1	0.871	0.939	7.342	28.218	28.218	0.000	0.000	0.000	0.000
102	B	226	SER	0	-0.047	-0.026	11.026	0.707	0.707	0.000	0.000	0.000	0.000
103	B	227	ILE	0	0.037	0.027	14.210	-0.118	-0.118	0.000	0.000	0.000	0.000
104	B	228	SER	0	-0.039	-0.045	17.885	-0.024	-0.024	0.000	0.000	0.000	0.000
105	B	229	LEU	0	-0.022	-0.006	21.107	0.131	0.131	0.000	0.000	0.000	0.000
106	B	230	ASP	-1	-0.825	-0.879	23.541	-12.963	-12.963	0.000	0.000	0.000	0.000
107	B	231	ASP	-1	-0.792	-0.859	26.339	-11.047	-11.047	0.000	0.000	0.000	0.000
108	B	232	THR	0	0.002	-0.019	29.003	0.045	0.045	0.000	0.000	0.000	0.000
109	B	233	GLN	0	-0.014	0.010	30.019	0.340	0.340	0.000	0.000	0.000	0.000
110	B	234	ASN	0	0.027	0.012	30.628	-0.272	-0.272	0.000	0.000	0.000	0.000
111	B	235	ARG	1	0.740	0.813	26.611	11.819	11.819	0.000	0.000	0.000	0.000
112	B	236	LYS	1	0.881	0.930	30.047	9.096	9.096	0.000	0.000	0.000	0.000
113	B	237	SER	0	-0.004	-0.026	30.380	0.090	0.090	0.000	0.000	0.000	0.000
114	B	238	CYS	0	-0.051	-0.017	25.631	-0.185	-0.185	0.000	0.000	0.000	0.000
115	B	239	SER	0	0.005	0.003	25.162	-0.012	-0.012	0.000	0.000	0.000	0.000
116	B	240	VAL	0	-0.030	-0.022	18.886	-0.169	-0.169	0.000	0.000	0.000	0.000
117	B	241	SER	0	-0.045	-0.036	20.633	0.405	0.405	0.000	0.000	0.000	0.000
118	B	242	ALA	0	-0.024	-0.034	16.011	-0.577	-0.577	0.000	0.000	0.000	0.000
119	B	243	THR	0	-0.009	-0.027	17.689	0.196	0.196	0.000	0.000	0.000	0.000
120	B	244	PRO	0	-0.030	-0.035	16.893	-1.244	-1.244	0.000	0.000	0.000	0.000
121	B	245	LEU	0	0.010	0.014	16.484	-0.931	-0.931	0.000	0.000	0.000	0.000
122	B	246	GLY	0	-0.009	0.000	14.491	-0.616	-0.616	0.000	0.000	0.000	0.000
123	B	248	ASP	-1	-0.702	-0.779	17.298	-14.442	-14.442	0.000	0.000	0.000	0.000
124	B	249	MET	0	0.003	-0.002	21.109	-0.174	-0.174	0.000	0.000	0.000	0.000
125	B	250	LEU	0	-0.008	0.009	23.295	0.348	0.348	0.000	0.000	0.000	0.000
126	B	252	SER	0	0.081	0.034	28.998	0.097	0.097	0.000	0.000	0.000	0.000
127	B	253	LYS	1	0.736	0.846	30.385	10.081	10.081	0.000	0.000	0.000	0.000
128	B	254	VAL	0	0.045	0.020	33.988	0.201	0.201	0.000	0.000	0.000	0.000
129	B	255	THR	0	-0.052	-0.024	36.714	-0.173	-0.173	0.000	0.000	0.000	0.000
130	B	256	GLU	-1	-0.904	-0.945	39.187	-7.317	-7.317	0.000	0.000	0.000	0.000
131	B	257	THR	0	-0.024	-0.023	39.967	-0.229	-0.229	0.000	0.000	0.000	0.000
132	B	258	GLU	-1	-0.833	-0.908	38.177	-8.234	-8.234	0.000	0.000	0.000	0.000
133	B	259	GLU	-1	-0.798	-0.904	40.930	-7.385	-7.385	0.000	0.000	0.000	0.000
134	B	260	GLU	-1	-0.917	-0.933	44.099	-6.589	-6.589	0.000	0.000	0.000	0.000
135	B	261	ASP	-1	-0.668	-0.790	39.758	-8.013	-8.013	0.000	0.000	0.000	0.000
136	B	262	TYR	0	-0.027	-0.026	39.649	0.090	0.090	0.000	0.000	0.000	0.000
137	B	263	ASN	0	-0.128	-0.073	45.034	0.257	0.257	0.000	0.000	0.000	0.000
138	B	264	SER	0	-0.002	0.015	44.651	0.174	0.174	0.000	0.000	0.000	0.000
139	B	265	ALA	0	-0.004	-0.019	47.387	0.042	0.042	0.000	0.000	0.000	0.000
140	B	266	VAL	0	-0.056	-0.040	44.116	0.061	0.061	0.000	0.000	0.000	0.000
141	B	267	PRO	0	0.013	0.027	40.571	-0.031	-0.031	0.000	0.000	0.000	0.000
142	B	268	THR	0	0.029	0.003	36.730	-0.078	-0.078	0.000	0.000	0.000	0.000
143	B	269	LEU	0	0.023	0.028	35.078	-0.106	-0.106	0.000	0.000	0.000	0.000
144	B	270	MET	0	-0.018	-0.003	32.120	-0.142	-0.142	0.000	0.000	0.000	0.000
145	B	271	ALA	0	0.008	0.016	29.526	0.107	0.107	0.000	0.000	0.000	0.000
146	B	272	HIS	0	-0.012	-0.008	24.441	0.210	0.210	0.000	0.000	0.000	0.000
147	B	273	GLY	0	0.056	0.023	24.221	0.155	0.155	0.000	0.000	0.000	0.000
148	B	274	ARG	1	0.780	0.837	18.961	14.523	14.523	0.000	0.000	0.000	0.000
149	B	275	LEU	0	0.003	0.026	14.211	0.093	0.093	0.000	0.000	0.000	0.000
150	B	276	GLY	0	0.051	0.032	15.753	-0.489	-0.489	0.000	0.000	0.000	0.000
151	B	277	PHE	0	0.016	-0.024	9.906	-1.458	-1.458	0.000	0.000	0.000	0.000
152	B	278	ASP	-1	-0.859	-0.920	10.756	-22.121	-22.121	0.000	0.000	0.000	0.000
153	B	279	GLY	0	-0.057	-0.039	13.209	-0.359	-0.359	0.000	0.000	0.000	0.000
154	B	280	GLN	0	-0.031	-0.011	13.851	1.628	1.628	0.000	0.000	0.000	0.000
155	B	281	TYR	0	-0.029	-0.049	17.605	-0.798	-0.798	0.000	0.000	0.000	0.000
156	B	282	HIS	0	-0.011	0.003	20.049	0.956	0.956	0.000	0.000	0.000	0.000
157	B	283	GLU	-1	-0.747	-0.864	23.259	-12.051	-12.051	0.000	0.000	0.000	0.000
158	B	284	LYS	1	0.874	0.944	26.420	10.363	10.363	0.000	0.000	0.000	0.000
159	B	285	ASP	-1	-0.804	-0.881	29.893	-10.030	-10.030	0.000	0.000	0.000	0.000
160	B	286	LEU	0	-0.044	-0.035	31.216	0.007	0.007	0.000	0.000	0.000	0.000
161	B	287	ASP	-1	-0.804	-0.881	34.556	-7.789	-7.789	0.000	0.000	0.000	0.000
162	B	288	VAL	0	-0.040	-0.033	36.643	0.073	0.073	0.000	0.000	0.000	0.000
163	B	289	THR	0	-0.016	-0.005	39.070	0.148	0.148	0.000	0.000	0.000	0.000
164	B	290	THR	0	-0.015	-0.023	41.460	0.131	0.131	0.000	0.000	0.000	0.000
165	B	291	LEU	0	-0.041	-0.013	35.018	0.008	0.008	0.000	0.000	0.000	0.000
166	B	292	PHE	0	-0.023	-0.039	35.258	-0.143	-0.143	0.000	0.000	0.000	0.000
167	B	293	GLU	-1	-0.874	-0.920	40.966	-6.913	-6.913	0.000	0.000	0.000	0.000
168	B	294	ASP	-1	-0.748	-0.860	44.646	-6.748	-6.748	0.000	0.000	0.000	0.000
169	B	295	TRP	0	-0.084	-0.033	40.108	0.018	0.018	0.000	0.000	0.000	0.000
170	B	296	VAL	0	-0.063	-0.016	43.982	0.084	0.084	0.000	0.000	0.000	0.000
171	B	297	ALA	0	0.079	0.056	40.681	-0.080	-0.080	0.000	0.000	0.000	0.000
172	B	298	ASN	0	-0.079	-0.069	36.740	0.237	0.237	0.000	0.000	0.000	0.000
173	B	299	TYR	0	-0.016	-0.039	33.983	-0.267	-0.267	0.000	0.000	0.000	0.000
174	B	300	PRO	0	-0.008	0.007	29.183	0.046	0.046	0.000	0.000	0.000	0.000
175	B	301	GLY	0	0.010	0.009	30.645	0.138	0.138	0.000	0.000	0.000	0.000
176	B	302	VAL	0	0.050	0.052	27.224	0.074	0.074	0.000	0.000	0.000	0.000
177	B	303	GLY	0	0.059	0.038	25.998	-0.623	-0.623	0.000	0.000	0.000	0.000
178	B	304	GLY	0	-0.030	-0.005	23.265	0.007	0.007	0.000	0.000	0.000	0.000
179	B	305	GLY	0	0.039	-0.002	23.604	0.693	0.693	0.000	0.000	0.000	0.000
180	B	306	SER	0	-0.008	0.006	23.092	-0.610	-0.610	0.000	0.000	0.000	0.000
181	B	307	PHE	0	0.037	0.008	21.493	0.417	0.417	0.000	0.000	0.000	0.000
182	B	308	ILE	0	-0.017	-0.018	23.418	-0.055	-0.055	0.000	0.000	0.000	0.000
183	B	309	ASP	-1	-0.839	-0.908	26.443	-10.843	-10.843	0.000	0.000	0.000	0.000
184	B	310	GLY	0	-0.031	-0.028	25.432	0.300	0.300	0.000	0.000	0.000	0.000
185	B	311	ARG	1	0.731	0.843	26.487	10.208	10.208	0.000	0.000	0.000	0.000
186	B	312	VAL	0	0.011	0.010	23.759	-0.435	-0.435	0.000	0.000	0.000	0.000
187	B	313	TRP	0	-0.035	-0.027	25.932	0.724	0.724	0.000	0.000	0.000	0.000
188	B	314	PHE	0	0.076	0.023	23.994	-0.400	-0.400	0.000	0.000	0.000	0.000
189	B	315	SER	0	-0.009	0.000	28.952	0.346	0.346	0.000	0.000	0.000	0.000
190	B	316	VAL	0	-0.042	-0.022	31.380	-0.265	-0.265	0.000	0.000	0.000	0.000
191	B	317	TYR	0	-0.007	-0.005	33.564	0.334	0.334	0.000	0.000	0.000	0.000
192	B	318	GLY	0	0.074	0.034	37.074	-0.131	-0.131	0.000	0.000	0.000	0.000
193	B	319	GLY	0	0.013	0.004	39.957	0.127	0.127	0.000	0.000	0.000	0.000
194	B	320	LEU	0	-0.032	-0.010	43.700	-0.018	-0.018	0.000	0.000	0.000	0.000
195	B	321	LYS	1	0.856	0.915	45.871	7.097	7.097	0.000	0.000	0.000	0.000
196	B	322	PRO	0	-0.011	-0.015	48.794	0.016	0.016	0.000	0.000	0.000	0.000
197	B	323	ASN	0	-0.046	-0.026	51.986	0.103	0.103	0.000	0.000	0.000	0.000
198	B	324	SER	0	0.011	0.030	48.896	0.016	0.016	0.000	0.000	0.000	0.000
199	B	325	PRO	0	0.029	0.017	48.947	0.056	0.056	0.000	0.000	0.000	0.000
200	B	326	SER	0	-0.030	-0.046	45.507	-0.035	-0.035	0.000	0.000	0.000	0.000
201	B	327	ASP	-1	-0.819	-0.903	47.461	-6.415	-6.415	0.000	0.000	0.000	0.000
202	B	328	THR	0	-0.008	-0.021	49.565	0.089	0.089	0.000	0.000	0.000	0.000
203	B	329	VAL	0	-0.025	-0.009	48.102	0.063	0.063	0.000	0.000	0.000	0.000
204	B	330	GLN	0	-0.013	-0.015	44.431	0.066	0.066	0.000	0.000	0.000	0.000
205	B	331	GLU	-1	-0.931	-0.953	49.404	-5.836	-5.836	0.000	0.000	0.000	0.000
206	B	332	GLY	0	-0.042	-0.021	53.070	0.005	0.005	0.000	0.000	0.000	0.000
207	B	333	LYS	1	0.867	0.939	48.449	6.561	6.561	0.000	0.000	0.000	0.000
208	B	334	TYR	0	0.007	-0.005	48.688	0.037	0.037	0.000	0.000	0.000	0.000
209	B	335	VAL	0	0.011	0.012	44.788	0.077	0.077	0.000	0.000	0.000	0.000
210	B	336	ILE	0	0.002	-0.005	47.921	-0.030	-0.030	0.000	0.000	0.000	0.000
211	B	337	TYR	0	-0.058	-0.038	42.749	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	338	LYS	0	0.041	0.013	45.892	0.029	0.029	0.000	0.000	0.000	0.000
213	B	339	ARG	1	0.811	0.890	43.123	7.151	7.151	0.000	0.000	0.000	0.000
214	B	340	TYR	0	0.012	-0.005	45.117	0.149	0.149	0.000	0.000	0.000	0.000
215	B	341	ASN	0	-0.070	-0.044	46.959	0.070	0.070	0.000	0.000	0.000	0.000
216	B	342	ASP	-1	-0.834	-0.902	48.898	-6.365	-6.365	0.000	0.000	0.000	0.000
217	B	343	THR	0	0.018	0.008	50.648	-0.085	-0.085	0.000	0.000	0.000	0.000
218	B	344	CYS	0	-0.064	0.015	49.071	0.139	0.139	0.000	0.000	0.000	0.000
219	B	345	PRO	0	-0.019	-0.023	54.152	0.052	0.052	0.000	0.000	0.000	0.000
220	B	346	ASP	-1	-0.855	-0.940	55.964	-5.669	-5.669	0.000	0.000	0.000	0.000
221	B	347	GLU	-1	-0.904	-0.938	58.555	-5.176	-5.176	0.000	0.000	0.000	0.000
222	B	348	GLN	0	0.045	0.011	56.784	-0.134	-0.134	0.000	0.000	0.000	0.000
223	B	349	ASP	-1	-0.892	-0.948	58.327	-5.297	-5.297	0.000	0.000	0.000	0.000
224	B	350	TYR	0	0.035	0.003	56.399	-0.033	-0.033	0.000	0.000	0.000	0.000
225	B	351	GLN	0	-0.004	-0.019	54.117	-0.228	-0.228	0.000	0.000	0.000	0.000
226	B	352	ILE	0	-0.023	-0.014	54.121	-0.150	-0.150	0.000	0.000	0.000	0.000
227	B	353	ARG	1	0.935	0.975	54.954	5.417	5.417	0.000	0.000	0.000	0.000
228	B	354	MET	0	-0.016	0.000	53.125	-0.044	-0.044	0.000	0.000	0.000	0.000
229	B	355	ALA	0	0.021	0.022	50.478	-0.136	-0.136	0.000	0.000	0.000	0.000
230	B	356	LYS	1	0.875	0.960	50.230	5.740	5.740	0.000	0.000	0.000	0.000
231	B	357	SER	0	-0.026	-0.021	51.461	-0.062	-0.062	0.000	0.000	0.000	0.000
232	B	358	SER	0	-0.062	-0.030	47.444	-0.126	-0.126	0.000	0.000	0.000	0.000
233	B	359	TYR	0	-0.003	-0.024	44.688	-0.108	-0.108	0.000	0.000	0.000	0.000
234	B	360	LYS	1	0.881	0.960	47.344	6.175	6.175	0.000	0.000	0.000	0.000
235	B	361	PRO	0	0.028	0.026	45.903	0.144	0.144	0.000	0.000	0.000	0.000
236	B	362	GLY	0	0.012	-0.009	49.194	-0.028	-0.028	0.000	0.000	0.000	0.000
237	B	363	ARG	1	0.720	0.836	41.050	7.641	7.641	0.000	0.000	0.000	0.000
238	B	364	PHE	0	0.042	0.017	42.031	-0.031	-0.031	0.000	0.000	0.000	0.000
239	B	365	GLY	0	0.031	0.017	47.856	0.020	0.020	0.000	0.000	0.000	0.000
240	B	366	GLY	0	-0.036	-0.018	51.038	0.075	0.075	0.000	0.000	0.000	0.000
241	B	367	LYS	1	0.903	0.958	47.061	6.610	6.610	0.000	0.000	0.000	0.000
242	B	368	ARG	1	0.782	0.877	46.364	6.521	6.521	0.000	0.000	0.000	0.000
243	B	369	ILE	0	0.027	0.021	41.835	-0.115	-0.115	0.000	0.000	0.000	0.000
244	B	370	GLN	0	0.005	0.010	41.674	0.190	0.190	0.000	0.000	0.000	0.000
245	B	371	GLN	0	0.057	0.028	35.122	-0.105	-0.105	0.000	0.000	0.000	0.000
246	B	372	ALA	0	-0.003	-0.001	37.157	0.215	0.215	0.000	0.000	0.000	0.000
247	B	373	ILE	0	0.011	-0.006	32.295	-0.294	-0.294	0.000	0.000	0.000	0.000
248	B	374	LEU	0	0.011	0.026	31.787	0.226	0.226	0.000	0.000	0.000	0.000
249	B	375	SER	0	-0.019	-0.003	30.459	-0.422	-0.422	0.000	0.000	0.000	0.000
250	B	376	ILE	0	0.032	0.012	28.404	0.343	0.343	0.000	0.000	0.000	0.000
251	B	377	LYS	1	0.889	0.966	28.293	10.736	10.736	0.000	0.000	0.000	0.000
252	B	378	VAL	0	-0.028	-0.019	22.054	-0.234	-0.234	0.000	0.000	0.000	0.000
253	B	379	SER	0	-0.028	-0.031	25.182	-0.254	-0.254	0.000	0.000	0.000	0.000
254	B	380	THR	0	0.013	-0.010	23.252	-0.430	-0.430	0.000	0.000	0.000	0.000
255	B	381	SER	0	-0.032	-0.001	24.914	-0.033	-0.033	0.000	0.000	0.000	0.000
256	B	382	LEU	0	-0.023	0.011	23.636	-0.189	-0.189	0.000	0.000	0.000	0.000
257	B	383	GLY	0	0.043	-0.005	27.648	0.452	0.452	0.000	0.000	0.000	0.000
258	B	384	GLU	-1	-0.888	-0.922	29.837	-10.376	-10.376	0.000	0.000	0.000	0.000
259	B	385	ASP	-1	-0.784	-0.876	31.542	-9.403	-9.403	0.000	0.000	0.000	0.000
260	B	386	PRO	0	0.018	0.022	32.826	-0.136	-0.136	0.000	0.000	0.000	0.000
261	B	387	VAL	0	-0.007	-0.007	34.089	0.312	0.312	0.000	0.000	0.000	0.000
262	B	388	LEU	0	0.015	0.017	35.247	-0.276	-0.276	0.000	0.000	0.000	0.000
263	B	389	THR	0	-0.019	-0.009	36.670	0.237	0.237	0.000	0.000	0.000	0.000
264	B	390	VAL	0	0.037	0.003	38.084	-0.171	-0.171	0.000	0.000	0.000	0.000
265	B	391	PRO	0	-0.009	0.012	38.679	0.140	0.140	0.000	0.000	0.000	0.000
266	B	392	PRO	0	0.026	0.020	41.439	0.101	0.101	0.000	0.000	0.000	0.000
267	B	393	ASN	0	0.047	-0.003	44.309	-0.232	-0.232	0.000	0.000	0.000	0.000
268	B	394	THR	0	-0.018	-0.012	45.757	0.077	0.077	0.000	0.000	0.000	0.000
269	B	395	VAL	0	-0.062	-0.012	41.189	0.031	0.031	0.000	0.000	0.000	0.000
270	B	396	THR	0	0.038	0.026	39.354	-0.121	-0.121	0.000	0.000	0.000	0.000
271	B	397	LEU	0	0.002	0.017	41.533	0.213	0.213	0.000	0.000	0.000	0.000
272	B	398	MET	0	-0.033	-0.008	41.675	-0.087	-0.087	0.000	0.000	0.000	0.000
273	B	399	GLY	0	-0.033	-0.011	39.370	-0.173	-0.173	0.000	0.000	0.000	0.000
274	B	400	ALA	0	-0.059	-0.033	36.824	0.104	0.104	0.000	0.000	0.000	0.000
275	B	401	GLU	-1	-0.764	-0.844	31.951	-9.879	-9.879	0.000	0.000	0.000	0.000
276	B	402	GLY	0	-0.005	-0.017	31.285	0.240	0.240	0.000	0.000	0.000	0.000
277	B	403	ARG	1	0.823	0.910	21.915	13.154	13.154	0.000	0.000	0.000	0.000
278	B	404	ILE	0	-0.045	-0.009	27.462	0.360	0.360	0.000	0.000	0.000	0.000
279	B	405	LEU	0	0.001	0.001	24.572	-0.569	-0.569	0.000	0.000	0.000	0.000
280	B	406	THR	0	0.000	-0.007	23.836	0.779	0.779	0.000	0.000	0.000	0.000
281	B	407	VAL	0	-0.034	-0.004	23.686	-0.576	-0.576	0.000	0.000	0.000	0.000
282	B	408	GLY	0	0.000	0.001	24.415	0.555	0.555	0.000	0.000	0.000	0.000
283	B	409	THR	0	-0.034	-0.023	25.807	-0.259	-0.259	0.000	0.000	0.000	0.000
284	B	410	SER	0	-0.032	0.000	28.474	0.299	0.299	0.000	0.000	0.000	0.000
285	B	411	HIS	1	0.914	0.924	27.270	10.896	10.896	0.000	0.000	0.000	0.000
286	B	412	PHE	0	0.011	0.007	28.606	0.457	0.457	0.000	0.000	0.000	0.000
287	B	413	LEU	0	0.036	0.014	29.863	-0.340	-0.340	0.000	0.000	0.000	0.000
288	B	414	TYR	0	0.010	0.003	30.064	0.252	0.252	0.000	0.000	0.000	0.000
289	B	415	GLN	0	-0.006	-0.002	32.016	-0.004	-0.004	0.000	0.000	0.000	0.000
290	B	416	ARG	1	0.838	0.897	33.817	8.907	8.907	0.000	0.000	0.000	0.000
291	B	417	GLY	0	0.056	0.037	35.261	0.199	0.199	0.000	0.000	0.000	0.000
292	B	418	SER	0	-0.007	-0.022	38.159	0.060	0.060	0.000	0.000	0.000	0.000
293	B	419	SER	0	0.030	0.023	40.153	0.219	0.219	0.000	0.000	0.000	0.000
294	B	420	TYR	0	0.017	-0.017	43.301	-0.103	-0.103	0.000	0.000	0.000	0.000
295	B	421	PHE	0	-0.021	-0.001	40.676	0.043	0.043	0.000	0.000	0.000	0.000
296	B	422	SER	0	-0.003	-0.021	41.367	-0.261	-0.261	0.000	0.000	0.000	0.000
297	B	423	PRO	0	-0.050	-0.018	39.102	-0.208	-0.208	0.000	0.000	0.000	0.000
298	B	424	ALA	0	0.002	-0.001	34.028	-0.006	-0.006	0.000	0.000	0.000	0.000
299	B	425	LEU	0	-0.011	0.006	36.170	0.078	0.078	0.000	0.000	0.000	0.000
300	B	426	LEU	0	-0.008	-0.016	30.387	-0.302	-0.302	0.000	0.000	0.000	0.000
301	B	427	TYR	0	0.037	0.003	34.472	0.213	0.213	0.000	0.000	0.000	0.000
302	B	428	PRO	0	-0.008	0.012	34.139	-0.388	-0.388	0.000	0.000	0.000	0.000
303	B	429	MET	0	-0.004	-0.004	30.808	0.205	0.205	0.000	0.000	0.000	0.000
304	B	430	THR	0	-0.036	-0.012	33.229	-0.193	-0.193	0.000	0.000	0.000	0.000
305	B	431	VAL	0	0.023	0.011	30.873	0.191	0.191	0.000	0.000	0.000	0.000
306	B	432	SER	0	0.011	0.008	34.247	0.118	0.118	0.000	0.000	0.000	0.000
307	B	433	ASN	0	0.003	-0.005	35.079	0.020	0.020	0.000	0.000	0.000	0.000
308	B	434	LYS	1	0.892	0.928	33.737	8.713	8.713	0.000	0.000	0.000	0.000
309	B	435	THR	0	-0.020	0.014	35.037	-0.022	-0.022	0.000	0.000	0.000	0.000
310	B	436	ALA	0	0.018	-0.002	34.177	-0.222	-0.222	0.000	0.000	0.000	0.000
311	B	437	THR	0	-0.020	-0.005	36.233	0.254	0.254	0.000	0.000	0.000	0.000
312	B	438	LEU	0	0.004	0.003	34.974	-0.287	-0.287	0.000	0.000	0.000	0.000
313	B	439	HIS	0	0.000	-0.005	37.716	0.395	0.395	0.000	0.000	0.000	0.000
314	B	440	SER	0	0.041	-0.003	39.641	-0.101	-0.101	0.000	0.000	0.000	0.000
315	B	441	PRO	0	-0.049	-0.006	38.228	-0.162	-0.162	0.000	0.000	0.000	0.000
316	B	442	TYR	0	0.020	0.020	35.047	0.191	0.191	0.000	0.000	0.000	0.000
317	B	443	THR	0	-0.006	-0.003	37.254	-0.063	-0.063	0.000	0.000	0.000	0.000
318	B	444	PHE	0	0.024	0.002	34.206	0.031	0.031	0.000	0.000	0.000	0.000
319	B	445	ASN	0	0.037	0.022	38.085	-0.033	-0.033	0.000	0.000	0.000	0.000
320	B	446	ALA	0	0.051	0.033	38.992	0.122	0.122	0.000	0.000	0.000	0.000
321	B	447	PHE	0	-0.054	-0.019	30.642	-0.114	-0.114	0.000	0.000	0.000	0.000
322	B	448	THR	0	-0.012	-0.003	36.645	0.023	0.023	0.000	0.000	0.000	0.000
323	B	449	ARG	1	0.739	0.871	36.641	7.577	7.577	0.000	0.000	0.000	0.000
324	B	450	PRO	0	-0.030	0.001	37.164	0.227	0.227	0.000	0.000	0.000	0.000
325	B	451	GLY	0	0.015	-0.005	40.027	-0.151	-0.151	0.000	0.000	0.000	0.000
326	B	452	SER	0	0.011	-0.002	42.734	0.068	0.068	0.000	0.000	0.000	0.000
327	B	453	ILE	0	0.033	0.035	46.020	-0.009	-0.009	0.000	0.000	0.000	0.000
328	B	454	PRO	0	-0.045	-0.008	49.320	0.008	0.008	0.000	0.000	0.000	0.000
329	B	455	CYS	0	-0.071	-0.038	45.163	0.073	0.073	0.000	0.000	0.000	0.000
330	B	456	GLN	0	0.059	0.025	44.440	-0.169	-0.169	0.000	0.000	0.000	0.000
331	B	457	ALA	0	0.025	0.034	41.943	-0.055	-0.055	0.000	0.000	0.000	0.000
332	B	458	SER	0	-0.025	-0.037	43.203	0.002	0.002	0.000	0.000	0.000	0.000
333	B	459	ALA	0	-0.050	0.001	45.818	0.153	0.153	0.000	0.000	0.000	0.000
334	B	460	ARG	1	0.914	0.929	46.463	5.968	5.968	0.000	0.000	0.000	0.000
335	B	462	PRO	0	0.020	0.007	49.558	-0.105	-0.105	0.000	0.000	0.000	0.000
336	B	463	ASN	0	-0.008	-0.022	49.382	0.209	0.209	0.000	0.000	0.000	0.000
337	B	464	SER	0	0.003	-0.008	48.753	-0.162	-0.162	0.000	0.000	0.000	0.000
338	B	466	VAL	0	0.034	0.018	41.761	-0.087	-0.087	0.000	0.000	0.000	0.000
339	B	467	THR	0	0.015	0.011	41.968	-0.096	-0.096	0.000	0.000	0.000	0.000
340	B	468	GLY	0	0.055	0.053	39.162	-0.172	-0.172	0.000	0.000	0.000	0.000
341	B	469	VAL	0	-0.059	-0.044	33.279	-0.040	-0.040	0.000	0.000	0.000	0.000
342	B	470	TYR	0	-0.024	-0.015	27.234	0.129	0.129	0.000	0.000	0.000	0.000
343	B	471	THR	0	0.004	-0.021	30.085	-0.078	-0.078	0.000	0.000	0.000	0.000
344	B	472	ASP	-1	-0.750	-0.808	26.375	-12.123	-12.123	0.000	0.000	0.000	0.000
345	B	473	PRO	0	-0.018	-0.001	28.367	-0.218	-0.218	0.000	0.000	0.000	0.000
346	B	474	TYR	0	0.050	0.007	21.758	-0.266	-0.266	0.000	0.000	0.000	0.000
347	B	475	PRO	0	-0.018	-0.016	26.374	0.243	0.243	0.000	0.000	0.000	0.000
348	B	476	LEU	0	-0.012	-0.005	25.331	-0.551	-0.551	0.000	0.000	0.000	0.000
349	B	477	ILE	0	-0.020	-0.004	27.689	-0.174	-0.174	0.000	0.000	0.000	0.000
350	B	478	PHE	0	0.041	0.013	27.983	0.189	0.189	0.000	0.000	0.000	0.000
351	B	479	TYR	0	0.055	0.022	32.381	0.100	0.100	0.000	0.000	0.000	0.000
352	B	480	ARG	1	0.943	0.947	33.899	8.650	8.650	0.000	0.000	0.000	0.000
353	B	481	ASN	0	-0.026	-0.003	34.833	-0.256	-0.256	0.000	0.000	0.000	0.000
354	B	482	HIS	1	0.851	0.888	30.915	10.200	10.200	0.000	0.000	0.000	0.000
355	B	483	THR	0	0.004	0.024	33.803	-0.065	-0.065	0.000	0.000	0.000	0.000
356	B	484	LEU	0	-0.042	-0.013	30.935	-0.104	-0.104	0.000	0.000	0.000	0.000
357	B	485	ARG	1	0.810	0.891	33.628	8.932	8.932	0.000	0.000	0.000	0.000
358	B	486	GLY	0	0.031	0.000	33.087	0.281	0.281	0.000	0.000	0.000	0.000
359	B	487	VAL	0	-0.037	0.003	29.828	-0.370	-0.370	0.000	0.000	0.000	0.000
360	B	488	PHE	0	0.060	0.010	24.642	0.145	0.145	0.000	0.000	0.000	0.000
361	B	489	GLY	0	0.043	0.019	27.390	-0.222	-0.222	0.000	0.000	0.000	0.000
362	B	490	THR	0	-0.042	-0.019	26.573	0.267	0.267	0.000	0.000	0.000	0.000
363	B	491	MET	0	0.043	0.074	29.368	0.038	0.038	0.000	0.000	0.000	0.000
364	B	492	LEU	0	-0.005	-0.008	32.367	-0.171	-0.171	0.000	0.000	0.000	0.000
365	B	493	ASP	-1	-0.815	-0.881	35.148	-8.082	-8.082	0.000	0.000	0.000	0.000
366	B	494	SER	0	-0.045	-0.042	37.803	0.238	0.238	0.000	0.000	0.000	0.000
367	B	495	GLU	-1	-0.737	-0.841	40.501	-7.146	-7.146	0.000	0.000	0.000	0.000
368	B	496	GLN	0	0.051	0.000	43.296	0.036	0.036	0.000	0.000	0.000	0.000
369	B	497	ALA	0	-0.003	0.018	41.378	-0.082	-0.082	0.000	0.000	0.000	0.000
370	B	498	ARG	1	0.916	0.973	34.065	8.939	8.939	0.000	0.000	0.000	0.000
371	B	499	LEU	0	-0.027	-0.021	36.004	-0.151	-0.151	0.000	0.000	0.000	0.000
372	B	500	ASN	0	-0.027	-0.016	35.762	-0.075	-0.075	0.000	0.000	0.000	0.000
373	B	501	PRO	0	0.031	0.028	30.563	0.030	0.030	0.000	0.000	0.000	0.000
374	B	502	ALA	0	-0.006	-0.016	31.667	-0.020	-0.020	0.000	0.000	0.000	0.000
375	B	503	SER	0	-0.015	-0.008	27.558	-0.062	-0.062	0.000	0.000	0.000	0.000
376	B	504	ALA	0	-0.041	-0.021	29.662	0.220	0.220	0.000	0.000	0.000	0.000
377	B	505	VAL	0	0.027	0.015	29.314	-0.368	-0.368	0.000	0.000	0.000	0.000
378	B	506	PHE	0	-0.006	-0.013	31.503	0.384	0.384	0.000	0.000	0.000	0.000
379	B	507	ASP	-1	-0.711	-0.841	34.272	-8.447	-8.447	0.000	0.000	0.000	0.000
380	B	508	SER	0	0.000	-0.014	37.090	-0.012	-0.012	0.000	0.000	0.000	0.000
381	B	509	THR	0	-0.087	-0.040	39.824	0.210	0.210	0.000	0.000	0.000	0.000
382	B	510	SER	0	-0.003	-0.008	40.073	0.156	0.156	0.000	0.000	0.000	0.000
383	B	511	ARG	1	0.809	0.865	35.992	8.182	8.182	0.000	0.000	0.000	0.000
384	B	512	SER	0	0.038	0.016	33.379	0.114	0.114	0.000	0.000	0.000	0.000
385	B	513	ARG	1	0.879	0.950	31.502	9.866	9.866	0.000	0.000	0.000	0.000
386	B	514	ILE	0	0.013	0.009	33.159	-0.260	-0.260	0.000	0.000	0.000	0.000
387	B	515	THR	0	-0.039	-0.024	28.263	0.265	0.265	0.000	0.000	0.000	0.000
388	B	516	ARG	1	0.937	0.961	30.651	8.378	8.378	0.000	0.000	0.000	0.000
389	B	517	VAL	0	-0.026	-0.011	27.693	-0.195	-0.195	0.000	0.000	0.000	0.000
390	B	518	SER	0	0.054	0.027	29.258	-0.191	-0.191	0.000	0.000	0.000	0.000
391	B	519	SER	0	0.007	0.011	31.988	0.314	0.314	0.000	0.000	0.000	0.000
392	B	520	SER	0	0.039	0.011	35.472	-0.205	-0.205	0.000	0.000	0.000	0.000
393	B	521	SER	0	0.003	0.000	38.030	0.044	0.044	0.000	0.000	0.000	0.000
394	B	522	THR	0	-0.091	-0.042	31.438	-0.036	-0.036	0.000	0.000	0.000	0.000
395	B	523	LYS	1	0.959	0.973	34.552	8.412	8.412	0.000	0.000	0.000	0.000
396	B	524	ALA	0	0.006	-0.016	31.254	-0.339	-0.339	0.000	0.000	0.000	0.000
397	B	525	ALA	0	-0.041	-0.011	31.040	0.356	0.356	0.000	0.000	0.000	0.000
398	B	526	TYR	0	0.024	-0.028	28.019	0.093	0.093	0.000	0.000	0.000	0.000
399	B	527	THR	0	-0.091	-0.062	26.702	-0.274	-0.274	0.000	0.000	0.000	0.000
400	B	528	THR	0	-0.020	-0.019	22.446	0.083	0.083	0.000	0.000	0.000	0.000
401	B	529	SER	0	0.026	0.009	23.058	-0.553	-0.553	0.000	0.000	0.000	0.000
402	B	530	THR	0	-0.012	0.003	18.991	0.225	0.225	0.000	0.000	0.000	0.000
403	B	531	CYS	0	-0.082	-0.007	20.215	-0.227	-0.227	0.000	0.000	0.000	0.000
404	B	532	PHE	0	0.012	-0.005	15.661	-0.471	-0.471	0.000	0.000	0.000	0.000
405	B	533	LYS	1	0.877	0.944	18.365	14.416	14.416	0.000	0.000	0.000	0.000
406	B	534	VAL	0	0.035	0.025	14.306	-0.999	-0.999	0.000	0.000	0.000	0.000
407	B	535	VAL	0	0.001	-0.008	15.601	1.089	1.089	0.000	0.000	0.000	0.000
408	B	536	LYS	1	0.916	0.973	14.985	19.998	19.998	0.000	0.000	0.000	0.000
409	B	537	THR	0	-0.008	-0.010	17.119	0.548	0.548	0.000	0.000	0.000	0.000
410	B	538	ASN	0	0.008	0.008	19.776	0.513	0.513	0.000	0.000	0.000	0.000
411	B	539	LYS	1	0.901	0.948	20.031	14.717	14.717	0.000	0.000	0.000	0.000
412	B	540	THR	0	-0.014	-0.011	20.105	-0.905	-0.905	0.000	0.000	0.000	0.000
413	B	541	TYR	0	0.001	-0.006	18.426	0.115	0.115	0.000	0.000	0.000	0.000
414	B	543	LEU	0	0.018	0.019	16.775	-0.082	-0.082	0.000	0.000	0.000	0.000
415	B	544	SER	0	-0.021	-0.013	19.921	0.751	0.751	0.000	0.000	0.000	0.000
416	B	545	ILE	0	0.001	0.017	18.285	-0.269	-0.269	0.000	0.000	0.000	0.000
417	B	546	ALA	0	0.019	0.004	22.261	0.563	0.563	0.000	0.000	0.000	0.000
418	B	547	GLU	-1	-0.800	-0.897	25.365	-11.260	-11.260	0.000	0.000	0.000	0.000
419	B	548	ILE	0	-0.015	-0.025	27.161	0.550	0.550	0.000	0.000	0.000	0.000
420	B	549	SER	0	0.068	0.033	29.473	-0.069	-0.069	0.000	0.000	0.000	0.000
421	B	550	ASN	0	0.008	-0.019	32.070	0.223	0.223	0.000	0.000	0.000	0.000
422	B	551	THR	0	-0.002	-0.017	34.897	-0.029	-0.029	0.000	0.000	0.000	0.000
423	B	552	LEU	0	-0.009	0.011	37.208	0.186	0.186	0.000	0.000	0.000	0.000
424	B	553	PHE	0	-0.021	-0.005	32.464	-0.026	-0.026	0.000	0.000	0.000	0.000
425	B	554	GLY	0	0.000	0.013	32.598	-0.287	-0.287	0.000	0.000	0.000	0.000
426	B	555	GLU	-1	-0.884	-0.946	31.781	-9.020	-9.020	0.000	0.000	0.000	0.000
427	B	556	PHE	0	-0.082	-0.041	29.783	-0.156	-0.156	0.000	0.000	0.000	0.000
428	B	557	ARG	1	1.008	1.003	25.038	11.736	11.736	0.000	0.000	0.000	0.000
429	B	558	ILE	0	-0.024	0.006	21.703	0.156	0.156	0.000	0.000	0.000	0.000
430	B	559	VAL	0	-0.029	-0.011	21.761	-0.429	-0.429	0.000	0.000	0.000	0.000
431	B	560	PRO	0	-0.024	0.003	17.421	0.322	0.322	0.000	0.000	0.000	0.000
432	B	561	LEU	0	-0.014	-0.007	19.849	-0.170	-0.170	0.000	0.000	0.000	0.000
433	B	562	LEU	0	0.020	0.008	16.171	-0.272	-0.272	0.000	0.000	0.000	0.000
434	B	563	VAL	0	-0.022	-0.006	20.098	0.535	0.535	0.000	0.000	0.000	0.000
435	B	564	GLU	-1	-0.751	-0.852	22.204	-14.379	-14.379	0.000	0.000	0.000	0.000
436	B	565	ILE	0	-0.038	-0.034	23.500	0.594	0.594	0.000	0.000	0.000	0.000
437	B	566	LEU	0	-0.012	0.007	26.109	-0.093	-0.093	0.000	0.000	0.000	0.000
438	B	567	LYS	1	0.892	0.936	28.542	9.312	9.312	0.000	0.000	0.000	0.000
439	B	568	ASN	0	-0.044	-0.016	31.618	0.144	0.144	0.000	0.000	0.000	0.000
440	B	569	ASP	-1	-0.827	-0.915	33.138	-9.507	-9.507	0.000	0.000	0.000	0.000
441	B	570	GLY	0	-0.016	-0.010	36.360	0.209	0.209	0.000	0.000	0.000	0.000
442	B	571	VAL	0	-0.061	-0.029	38.881	0.168	0.168	0.000	0.000	0.000	0.000
443	B	572	ARG	0	0.009	0.018	40.715	-0.571	-0.571	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:124:GLY)