FMO DATABASE

FMODB ID: JYQ39

Calculation Name: 3H5C-A-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: NAG | BGC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3H5C

Chain ID: A

ChEMBL ID:

UniProt ID: P22891

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	384
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6832617.337107
FMO2-HF: Nuclear repulsion	6675909.293126
FMO2-HF: Total energy	-156708.043981
FMO2-MP2: Total energy	-157158.016335

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:40:SER)

Summations of interaction energy for fragment #1(A:40:SER)

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.
36.532	41.032	16.136	-10.836	-9.8	-0.083

Interaction energy analysis for fragmet #1(A:40:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.900

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	42	GLU	-1	-0.903	-0.946	2.386	-54.432	-50.208	1.594	-2.503	-3.315	0.008
4	A	43	GLU	-1	-0.866	-0.934	1.823	-113.553	-113.636	14.539	-8.214	-6.242	-0.091
5	A	44	LYS	1	0.869	0.924	3.874	46.163	46.522	0.003	-0.119	-0.243	0.000
6	A	45	ALA	0	0.009	-0.001	5.740	6.556	6.556	0.000	0.000	0.000	0.000
7	A	46	TRP	0	0.020	0.020	7.031	3.637	3.637	0.000	0.000	0.000	0.000
8	A	47	LEU	0	-0.001	-0.013	6.086	3.695	3.695	0.000	0.000	0.000	0.000
9	A	48	MET	0	-0.051	-0.017	9.414	3.223	3.223	0.000	0.000	0.000	0.000
10	A	49	ALA	0	0.010	0.017	12.099	2.047	2.047	0.000	0.000	0.000	0.000
11	A	50	SER	0	-0.001	-0.012	11.672	2.063	2.063	0.000	0.000	0.000	0.000
12	A	51	ARG	1	0.916	0.954	13.628	21.807	21.807	0.000	0.000	0.000	0.000
13	A	52	GLN	0	0.045	0.024	15.503	1.329	1.329	0.000	0.000	0.000	0.000
14	A	53	GLN	0	-0.004	-0.005	17.550	0.615	0.615	0.000	0.000	0.000	0.000
15	A	54	LEU	0	0.016	0.003	14.965	0.572	0.572	0.000	0.000	0.000	0.000
16	A	55	ALA	0	0.026	0.023	18.256	0.659	0.659	0.000	0.000	0.000	0.000
17	A	56	LYS	1	0.845	0.927	21.133	13.673	13.673	0.000	0.000	0.000	0.000
18	A	57	GLU	-1	-0.818	-0.902	21.193	-13.052	-13.052	0.000	0.000	0.000	0.000
19	A	58	THR	0	-0.049	-0.045	20.556	0.634	0.634	0.000	0.000	0.000	0.000
20	A	59	SER	0	-0.002	-0.003	23.354	0.642	0.642	0.000	0.000	0.000	0.000
21	A	60	ASN	0	0.020	0.017	26.025	0.870	0.870	0.000	0.000	0.000	0.000
22	A	61	PHE	0	-0.017	0.000	25.293	0.502	0.502	0.000	0.000	0.000	0.000
23	A	62	GLY	0	0.036	0.006	27.264	0.407	0.407	0.000	0.000	0.000	0.000
24	A	63	PHE	0	0.052	0.005	29.037	0.391	0.391	0.000	0.000	0.000	0.000
25	A	64	SER	0	-0.052	-0.037	30.485	0.456	0.456	0.000	0.000	0.000	0.000
26	A	65	LEU	0	-0.052	-0.030	29.227	0.285	0.285	0.000	0.000	0.000	0.000
27	A	66	LEU	0	0.020	0.008	32.450	0.258	0.258	0.000	0.000	0.000	0.000
28	A	67	ARG	1	0.923	0.966	33.091	9.573	9.573	0.000	0.000	0.000	0.000
29	A	68	LYS	1	0.882	0.943	35.095	9.013	9.013	0.000	0.000	0.000	0.000
30	A	69	ILE	0	-0.040	-0.024	34.566	0.188	0.188	0.000	0.000	0.000	0.000
31	A	70	SER	0	-0.013	-0.050	38.276	0.176	0.176	0.000	0.000	0.000	0.000
32	A	71	MET	0	-0.051	-0.006	40.429	0.154	0.154	0.000	0.000	0.000	0.000
33	A	72	ARG	1	0.733	0.848	39.360	8.299	8.299	0.000	0.000	0.000	0.000
34	A	73	HIS	0	-0.029	-0.011	40.504	0.335	0.335	0.000	0.000	0.000	0.000
35	A	74	ASP	-1	-0.809	-0.892	43.470	-7.061	-7.061	0.000	0.000	0.000	0.000
36	A	75	GLY	0	-0.010	-0.004	45.117	0.042	0.042	0.000	0.000	0.000	0.000
37	A	76	ASN	0	0.053	0.020	42.615	-0.098	-0.098	0.000	0.000	0.000	0.000
38	A	77	MET	0	-0.062	-0.011	37.120	-0.146	-0.146	0.000	0.000	0.000	0.000
39	A	78	VAL	0	0.008	0.002	34.423	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	79	PHE	0	0.003	-0.002	30.215	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	80	SER	0	0.023	-0.003	27.194	-0.242	-0.242	0.000	0.000	0.000	0.000
42	A	81	PRO	0	0.013	0.003	26.505	-0.290	-0.290	0.000	0.000	0.000	0.000
43	A	82	PHE	0	0.024	0.026	19.152	-0.451	-0.451	0.000	0.000	0.000	0.000
44	A	83	GLY	0	0.071	0.038	22.670	-0.587	-0.587	0.000	0.000	0.000	0.000
45	A	84	MET	0	-0.029	-0.012	24.143	-0.235	-0.235	0.000	0.000	0.000	0.000
46	A	85	SER	0	0.009	-0.014	21.119	-0.196	-0.196	0.000	0.000	0.000	0.000
47	A	86	LEU	0	-0.021	0.017	19.043	-0.764	-0.764	0.000	0.000	0.000	0.000
48	A	87	ALA	0	0.058	0.024	20.163	-0.520	-0.520	0.000	0.000	0.000	0.000
49	A	88	MET	0	-0.044	-0.015	22.418	0.031	0.031	0.000	0.000	0.000	0.000
50	A	89	THR	0	-0.012	-0.043	16.171	-0.287	-0.287	0.000	0.000	0.000	0.000
51	A	90	GLY	0	0.029	0.008	17.988	-0.873	-0.873	0.000	0.000	0.000	0.000
52	A	91	LEU	0	-0.046	-0.038	19.158	-0.150	-0.150	0.000	0.000	0.000	0.000
53	A	92	MET	0	-0.091	-0.034	16.824	0.452	0.452	0.000	0.000	0.000	0.000
54	A	93	LEU	0	-0.047	-0.003	14.106	-0.866	-0.866	0.000	0.000	0.000	0.000
55	A	94	GLY	0	0.079	0.023	17.144	-0.368	-0.368	0.000	0.000	0.000	0.000
56	A	95	ALA	0	-0.048	-0.021	19.830	0.978	0.978	0.000	0.000	0.000	0.000
57	A	96	THR	0	0.048	-0.002	20.408	-1.015	-1.015	0.000	0.000	0.000	0.000
58	A	97	GLY	0	0.040	0.011	21.653	0.734	0.734	0.000	0.000	0.000	0.000
59	A	98	PRO	0	-0.023	-0.040	23.424	-0.206	-0.206	0.000	0.000	0.000	0.000
60	A	99	THR	0	-0.038	0.001	24.704	0.493	0.493	0.000	0.000	0.000	0.000
61	A	100	GLU	-1	-0.852	-0.912	17.694	-18.083	-18.083	0.000	0.000	0.000	0.000
62	A	101	THR	0	0.024	0.003	21.690	0.018	0.018	0.000	0.000	0.000	0.000
63	A	102	GLN	0	-0.012	-0.005	22.710	0.173	0.173	0.000	0.000	0.000	0.000
64	A	103	ILE	0	0.040	0.023	21.930	0.358	0.358	0.000	0.000	0.000	0.000
65	A	104	LYS	1	0.922	0.952	15.949	19.191	19.191	0.000	0.000	0.000	0.000
66	A	105	ARG	1	0.873	0.933	21.338	12.210	12.210	0.000	0.000	0.000	0.000
67	A	106	GLY	0	-0.005	0.006	24.446	0.275	0.275	0.000	0.000	0.000	0.000
68	A	107	LEU	0	-0.016	-0.014	21.132	0.347	0.347	0.000	0.000	0.000	0.000
69	A	108	HIS	0	-0.014	-0.001	22.823	-0.461	-0.461	0.000	0.000	0.000	0.000
70	A	109	LEU	0	0.053	0.042	17.834	-0.284	-0.284	0.000	0.000	0.000	0.000
71	A	110	GLN	0	0.039	-0.002	18.619	-1.368	-1.368	0.000	0.000	0.000	0.000
72	A	111	ALA	0	-0.006	0.000	19.300	-0.355	-0.355	0.000	0.000	0.000	0.000
73	A	112	LEU	0	0.044	0.032	14.371	-0.558	-0.558	0.000	0.000	0.000	0.000
74	A	113	LYS	1	0.860	0.921	13.782	17.174	17.174	0.000	0.000	0.000	0.000
75	A	114	PRO	0	0.041	0.032	9.719	-0.659	-0.659	0.000	0.000	0.000	0.000
76	A	115	THR	0	0.048	0.014	6.101	3.902	3.902	0.000	0.000	0.000	0.000
77	A	116	LYS	1	0.886	0.942	8.490	17.876	17.876	0.000	0.000	0.000	0.000
78	A	117	PRO	0	0.029	0.026	8.053	1.667	1.667	0.000	0.000	0.000	0.000
79	A	118	GLY	0	0.057	0.027	7.803	1.352	1.352	0.000	0.000	0.000	0.000
80	A	119	LEU	0	0.003	-0.014	8.458	0.881	0.881	0.000	0.000	0.000	0.000
81	A	120	LEU	0	-0.004	0.008	11.836	1.244	1.244	0.000	0.000	0.000	0.000
82	A	121	PRO	0	0.003	0.006	8.346	1.187	1.187	0.000	0.000	0.000	0.000
83	A	122	SER	0	-0.049	-0.017	10.896	0.990	0.990	0.000	0.000	0.000	0.000
84	A	123	LEU	0	0.015	0.011	12.471	1.147	1.147	0.000	0.000	0.000	0.000
85	A	124	PHE	0	0.018	0.002	14.446	0.880	0.880	0.000	0.000	0.000	0.000
86	A	125	LYS	1	0.875	0.937	11.386	24.046	24.046	0.000	0.000	0.000	0.000
87	A	126	GLY	0	0.024	0.008	14.270	0.761	0.761	0.000	0.000	0.000	0.000
88	A	127	LEU	0	0.024	0.025	17.146	0.867	0.867	0.000	0.000	0.000	0.000
89	A	128	ARG	1	0.911	0.942	15.682	18.038	18.038	0.000	0.000	0.000	0.000
90	A	129	GLU	-1	-0.840	-0.915	15.843	-18.574	-18.574	0.000	0.000	0.000	0.000
91	A	130	THR	0	-0.022	-0.005	18.817	0.782	0.782	0.000	0.000	0.000	0.000
92	A	131	LEU	0	0.023	0.012	21.095	0.451	0.451	0.000	0.000	0.000	0.000
93	A	132	SER	0	-0.078	-0.016	20.239	0.062	0.062	0.000	0.000	0.000	0.000
94	A	133	ARG	1	0.870	0.909	18.698	15.988	15.988	0.000	0.000	0.000	0.000
95	A	134	ASN	0	-0.044	-0.028	23.273	0.666	0.666	0.000	0.000	0.000	0.000
96	A	135	LEU	0	0.051	0.024	25.700	0.112	0.112	0.000	0.000	0.000	0.000
97	A	136	GLU	-1	-0.861	-0.905	28.941	-9.596	-9.596	0.000	0.000	0.000	0.000
98	A	137	LEU	0	-0.041	-0.028	26.773	0.355	0.355	0.000	0.000	0.000	0.000
99	A	138	GLY	0	-0.011	0.005	29.746	-0.284	-0.284	0.000	0.000	0.000	0.000
100	A	139	LEU	0	-0.009	-0.009	25.660	0.213	0.213	0.000	0.000	0.000	0.000
101	A	140	THR	0	-0.038	-0.013	27.890	-0.377	-0.377	0.000	0.000	0.000	0.000
102	A	141	GLN	0	0.016	-0.002	24.239	0.025	0.025	0.000	0.000	0.000	0.000
103	A	142	GLY	0	0.045	0.034	25.147	-0.305	-0.305	0.000	0.000	0.000	0.000
104	A	143	SER	0	-0.019	-0.027	24.277	0.125	0.125	0.000	0.000	0.000	0.000
105	A	144	PHE	0	-0.022	-0.001	25.761	-0.142	-0.142	0.000	0.000	0.000	0.000
106	A	145	ALA	0	0.042	0.021	25.344	0.127	0.127	0.000	0.000	0.000	0.000
107	A	146	PHE	0	0.025	0.010	27.404	0.093	0.093	0.000	0.000	0.000	0.000
108	A	147	ILE	0	0.054	0.019	27.269	0.166	0.166	0.000	0.000	0.000	0.000
109	A	148	HIS	0	-0.036	-0.038	31.092	0.494	0.494	0.000	0.000	0.000	0.000
110	A	149	LYS	1	0.832	0.914	32.441	8.512	8.512	0.000	0.000	0.000	0.000
111	A	150	ASP	-1	-0.841	-0.918	33.445	-8.892	-8.892	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.036	0.018	24.720	0.058	0.058	0.000	0.000	0.000	0.000
113	A	152	ASP	-1	-0.863	-0.940	25.815	-12.377	-12.377	0.000	0.000	0.000	0.000
114	A	153	VAL	0	-0.026	-0.006	23.036	-0.121	-0.121	0.000	0.000	0.000	0.000
115	A	154	LYS	1	0.996	1.000	19.136	15.391	15.391	0.000	0.000	0.000	0.000
116	A	155	GLU	-1	-0.910	-0.968	19.037	-16.242	-16.242	0.000	0.000	0.000	0.000
117	A	156	THR	0	-0.017	-0.004	15.552	-0.441	-0.441	0.000	0.000	0.000	0.000
118	A	157	PHE	0	0.028	0.015	16.268	-1.159	-1.159	0.000	0.000	0.000	0.000
119	A	158	PHE	0	0.029	0.036	18.145	0.413	0.413	0.000	0.000	0.000	0.000
120	A	159	ASN	0	-0.003	-0.012	16.333	-0.665	-0.665	0.000	0.000	0.000	0.000
121	A	160	LEU	0	-0.019	-0.011	10.474	-1.022	-1.022	0.000	0.000	0.000	0.000
122	A	161	SER	0	0.003	0.010	14.342	-1.024	-1.024	0.000	0.000	0.000	0.000
123	A	162	LYS	1	0.909	0.947	16.720	13.721	13.721	0.000	0.000	0.000	0.000
124	A	163	ARG	1	0.945	0.972	7.401	32.666	32.666	0.000	0.000	0.000	0.000
125	A	164	TYR	0	-0.055	-0.034	8.684	-3.200	-3.200	0.000	0.000	0.000	0.000
126	A	165	PHE	0	-0.024	-0.014	14.136	0.232	0.232	0.000	0.000	0.000	0.000
127	A	166	ASP	-1	-0.920	-0.957	17.780	-15.171	-15.171	0.000	0.000	0.000	0.000
128	A	167	THR	0	-0.053	-0.022	19.753	0.663	0.663	0.000	0.000	0.000	0.000
129	A	168	GLU	-1	-0.822	-0.890	22.802	-13.464	-13.464	0.000	0.000	0.000	0.000
130	A	169	CYS	0	-0.038	-0.020	23.753	0.333	0.333	0.000	0.000	0.000	0.000
131	A	170	VAL	0	-0.011	-0.012	26.328	0.247	0.247	0.000	0.000	0.000	0.000
132	A	171	PRO	0	0.008	-0.001	29.329	0.259	0.259	0.000	0.000	0.000	0.000
133	A	172	MET	0	-0.017	0.010	32.157	0.400	0.400	0.000	0.000	0.000	0.000
134	A	173	ASN	0	0.014	-0.008	35.521	-0.075	-0.075	0.000	0.000	0.000	0.000
135	A	174	PHE	0	0.034	0.000	33.916	0.336	0.336	0.000	0.000	0.000	0.000
136	A	175	ARG	1	0.873	0.925	39.566	7.880	7.880	0.000	0.000	0.000	0.000
137	A	176	ASN	0	-0.041	-0.019	42.440	0.215	0.215	0.000	0.000	0.000	0.000
138	A	177	ALA	0	0.074	0.039	42.151	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	178	SER	0	0.030	0.017	42.875	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	179	GLN	0	0.058	0.031	42.172	0.112	0.112	0.000	0.000	0.000	0.000
141	A	180	ALA	0	0.043	0.022	38.615	-0.115	-0.115	0.000	0.000	0.000	0.000
142	A	181	LYS	1	0.878	0.931	39.030	7.091	7.091	0.000	0.000	0.000	0.000
143	A	182	ARG	1	0.877	0.931	40.580	7.001	7.001	0.000	0.000	0.000	0.000
144	A	183	LEU	0	0.012	0.007	37.671	-0.068	-0.068	0.000	0.000	0.000	0.000
145	A	184	MET	0	0.005	0.009	34.918	-0.225	-0.225	0.000	0.000	0.000	0.000
146	A	185	ASN	0	-0.028	-0.030	35.866	-0.200	-0.200	0.000	0.000	0.000	0.000
147	A	186	HIS	0	-0.002	0.011	38.226	0.019	0.019	0.000	0.000	0.000	0.000
148	A	187	TYR	0	0.009	-0.003	31.946	0.031	0.031	0.000	0.000	0.000	0.000
149	A	188	ILE	0	0.027	0.020	32.963	-0.152	-0.152	0.000	0.000	0.000	0.000
150	A	189	ASN	0	-0.001	-0.005	34.429	0.004	0.004	0.000	0.000	0.000	0.000
151	A	190	LYS	1	0.968	0.983	33.604	9.539	9.539	0.000	0.000	0.000	0.000
152	A	191	GLU	-1	-0.854	-0.898	28.228	-11.381	-11.381	0.000	0.000	0.000	0.000
153	A	192	THR	0	-0.014	0.011	32.241	0.010	0.010	0.000	0.000	0.000	0.000
154	A	193	ARG	1	0.955	0.968	31.947	9.755	9.755	0.000	0.000	0.000	0.000
155	A	194	GLY	0	-0.004	-0.007	36.594	0.184	0.184	0.000	0.000	0.000	0.000
156	A	195	LYS	1	0.867	0.937	36.373	8.603	8.603	0.000	0.000	0.000	0.000
157	A	196	ILE	0	0.035	0.035	33.891	0.100	0.100	0.000	0.000	0.000	0.000
158	A	197	PRO	0	0.009	0.012	37.979	-0.060	-0.060	0.000	0.000	0.000	0.000
159	A	198	LYS	1	0.886	0.927	40.203	7.745	7.745	0.000	0.000	0.000	0.000
160	A	199	LEU	0	0.023	0.025	34.442	0.041	0.041	0.000	0.000	0.000	0.000
161	A	200	PHE	0	0.003	0.005	34.230	0.080	0.080	0.000	0.000	0.000	0.000
162	A	201	ASP	-1	-0.819	-0.900	40.050	-7.380	-7.380	0.000	0.000	0.000	0.000
163	A	202	GLU	-1	-0.807	-0.916	40.996	-7.726	-7.726	0.000	0.000	0.000	0.000
164	A	203	ILE	0	-0.024	-0.013	39.142	-0.254	-0.254	0.000	0.000	0.000	0.000
165	A	204	ASN	0	0.053	0.048	40.432	0.312	0.312	0.000	0.000	0.000	0.000
166	A	205	PRO	0	0.048	0.019	40.709	-0.226	-0.226	0.000	0.000	0.000	0.000
167	A	206	GLU	-1	-0.790	-0.856	39.010	-8.135	-8.135	0.000	0.000	0.000	0.000
168	A	207	THR	0	-0.028	-0.015	35.264	-0.144	-0.144	0.000	0.000	0.000	0.000
169	A	208	LYS	1	0.803	0.905	32.972	8.785	8.785	0.000	0.000	0.000	0.000
170	A	209	LEU	0	0.011	-0.001	26.963	-0.216	-0.216	0.000	0.000	0.000	0.000
171	A	210	ILE	0	-0.043	-0.014	31.596	0.183	0.183	0.000	0.000	0.000	0.000
172	A	211	LEU	0	-0.004	0.009	24.379	-0.185	-0.185	0.000	0.000	0.000	0.000
173	A	212	VAL	0	-0.025	-0.018	28.890	0.361	0.361	0.000	0.000	0.000	0.000
174	A	213	ASP	-1	-0.792	-0.889	25.520	-12.791	-12.791	0.000	0.000	0.000	0.000
175	A	214	TYR	0	-0.081	-0.079	28.190	0.676	0.676	0.000	0.000	0.000	0.000
176	A	215	ILE	0	0.027	0.017	26.932	-0.406	-0.406	0.000	0.000	0.000	0.000
177	A	216	LEU	0	-0.044	-0.023	29.930	0.412	0.412	0.000	0.000	0.000	0.000
178	A	217	PHE	0	-0.021	-0.013	31.481	-0.293	-0.293	0.000	0.000	0.000	0.000
179	A	218	LYS	1	0.799	0.894	33.283	8.082	8.082	0.000	0.000	0.000	0.000
180	A	219	GLY	0	0.012	0.005	34.150	-0.209	-0.209	0.000	0.000	0.000	0.000
181	A	220	LYS	1	0.887	0.953	34.239	9.548	9.548	0.000	0.000	0.000	0.000
182	A	221	TRP	0	-0.014	-0.014	35.817	-0.322	-0.322	0.000	0.000	0.000	0.000
183	A	222	LEU	0	-0.016	-0.001	34.630	0.020	0.020	0.000	0.000	0.000	0.000
184	A	223	THR	0	-0.054	-0.042	37.744	0.159	0.159	0.000	0.000	0.000	0.000
185	A	224	PRO	0	-0.001	0.010	41.062	0.048	0.048	0.000	0.000	0.000	0.000
186	A	225	PHE	0	0.000	-0.002	41.980	0.113	0.113	0.000	0.000	0.000	0.000
187	A	226	ASP	-1	-0.746	-0.880	46.264	-6.270	-6.270	0.000	0.000	0.000	0.000
188	A	227	PRO	0	-0.008	-0.023	49.257	0.058	0.058	0.000	0.000	0.000	0.000
189	A	228	VAL	0	-0.039	-0.010	51.563	0.092	0.092	0.000	0.000	0.000	0.000
190	A	229	PHE	0	0.015	0.017	52.692	0.107	0.107	0.000	0.000	0.000	0.000
191	A	230	THR	0	-0.123	-0.038	49.989	-0.068	-0.068	0.000	0.000	0.000	0.000
192	A	231	GLU	-1	-0.889	-0.937	53.149	-5.513	-5.513	0.000	0.000	0.000	0.000
193	A	232	VAL	0	-0.043	-0.028	54.478	-0.114	-0.114	0.000	0.000	0.000	0.000
194	A	233	ASP	-1	-0.736	-0.840	54.269	-5.735	-5.735	0.000	0.000	0.000	0.000
195	A	234	THR	0	-0.072	-0.055	55.842	0.006	0.006	0.000	0.000	0.000	0.000
196	A	235	PHE	0	-0.021	0.001	47.947	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	236	HIS	0	-0.035	-0.039	53.295	0.112	0.112	0.000	0.000	0.000	0.000
198	A	237	LEU	0	-0.017	-0.012	51.106	-0.097	-0.097	0.000	0.000	0.000	0.000
199	A	238	ASP	-1	-0.798	-0.912	51.627	-5.924	-5.924	0.000	0.000	0.000	0.000
200	A	239	LYS	1	0.824	0.908	54.015	5.973	5.973	0.000	0.000	0.000	0.000
201	A	240	TYR	0	-0.030	-0.010	56.903	0.090	0.090	0.000	0.000	0.000	0.000
202	A	241	LYS	1	0.932	0.979	56.524	5.688	5.688	0.000	0.000	0.000	0.000
203	A	242	THR	0	-0.025	-0.006	56.145	-0.105	-0.105	0.000	0.000	0.000	0.000
204	A	243	ILE	0	-0.011	-0.003	52.144	0.068	0.068	0.000	0.000	0.000	0.000
205	A	244	LYS	1	0.878	0.934	56.422	5.493	5.493	0.000	0.000	0.000	0.000
206	A	245	VAL	0	0.017	0.006	51.125	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	246	PRO	0	-0.004	0.003	50.142	0.070	0.070	0.000	0.000	0.000	0.000
208	A	247	MET	0	-0.044	-0.014	50.106	-0.230	-0.230	0.000	0.000	0.000	0.000
209	A	248	MET	0	-0.002	0.002	43.638	0.081	0.081	0.000	0.000	0.000	0.000
210	A	249	TYR	0	0.011	-0.020	49.168	-0.050	-0.050	0.000	0.000	0.000	0.000
211	A	250	GLY	0	0.028	0.005	47.065	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	251	ALA	0	0.008	0.025	48.143	-0.028	-0.028	0.000	0.000	0.000	0.000
213	A	252	GLY	0	0.047	0.017	46.215	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	253	LYS	1	0.851	0.930	43.070	6.958	6.958	0.000	0.000	0.000	0.000
215	A	254	PHE	0	0.083	0.046	41.191	-0.184	-0.184	0.000	0.000	0.000	0.000
216	A	255	ALA	0	-0.016	-0.008	37.597	0.088	0.088	0.000	0.000	0.000	0.000
217	A	256	SER	0	0.049	-0.003	39.468	-0.071	-0.071	0.000	0.000	0.000	0.000
218	A	257	THR	0	-0.043	-0.044	38.977	0.104	0.104	0.000	0.000	0.000	0.000
219	A	258	PHE	0	-0.015	-0.004	41.882	0.053	0.053	0.000	0.000	0.000	0.000
220	A	259	ASP	-1	-0.802	-0.885	40.976	-7.722	-7.722	0.000	0.000	0.000	0.000
221	A	260	LYS	1	0.949	0.946	43.223	6.905	6.905	0.000	0.000	0.000	0.000
222	A	261	ASN	0	-0.037	-0.001	42.718	0.321	0.321	0.000	0.000	0.000	0.000
223	A	262	PHE	0	0.018	-0.006	39.896	0.093	0.093	0.000	0.000	0.000	0.000
224	A	263	ARG	1	0.804	0.910	44.740	6.550	6.550	0.000	0.000	0.000	0.000
225	A	264	CYS	0	-0.023	-0.008	41.693	0.048	0.048	0.000	0.000	0.000	0.000
226	A	265	HIS	0	0.014	0.007	43.771	-0.151	-0.151	0.000	0.000	0.000	0.000
227	A	266	VAL	0	0.013	0.006	37.313	-0.090	-0.090	0.000	0.000	0.000	0.000
228	A	267	LEU	0	-0.010	-0.010	39.862	0.053	0.053	0.000	0.000	0.000	0.000
229	A	268	LYS	1	0.867	0.934	31.819	9.756	9.756	0.000	0.000	0.000	0.000
230	A	269	LEU	0	0.003	0.005	36.931	0.221	0.221	0.000	0.000	0.000	0.000
231	A	270	PRO	0	0.013	-0.001	34.205	-0.213	-0.213	0.000	0.000	0.000	0.000
232	A	271	TYR	0	0.017	0.004	32.474	0.220	0.220	0.000	0.000	0.000	0.000
233	A	272	GLN	0	-0.043	-0.030	33.038	-0.343	-0.343	0.000	0.000	0.000	0.000
234	A	273	GLY	0	0.046	0.022	28.781	-0.124	-0.124	0.000	0.000	0.000	0.000
235	A	274	ASN	0	-0.036	-0.017	26.620	-0.431	-0.431	0.000	0.000	0.000	0.000
236	A	275	ALA	0	0.049	0.039	27.487	-0.404	-0.404	0.000	0.000	0.000	0.000
237	A	276	THR	0	-0.041	-0.028	29.390	0.459	0.459	0.000	0.000	0.000	0.000
238	A	277	MET	0	0.014	0.017	31.699	-0.208	-0.208	0.000	0.000	0.000	0.000
239	A	278	LEU	0	-0.033	-0.019	32.892	0.164	0.164	0.000	0.000	0.000	0.000
240	A	279	VAL	0	0.006	0.005	35.720	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	280	VAL	0	0.010	-0.004	37.619	0.025	0.025	0.000	0.000	0.000	0.000
242	A	281	LEU	0	-0.002	0.001	40.525	0.074	0.074	0.000	0.000	0.000	0.000
243	A	282	MET	0	0.048	0.043	44.344	-0.040	-0.040	0.000	0.000	0.000	0.000
244	A	283	GLU	-1	-0.836	-0.922	46.534	-6.214	-6.214	0.000	0.000	0.000	0.000
245	A	284	LYS	1	0.828	0.894	49.772	6.020	6.020	0.000	0.000	0.000	0.000
246	A	285	MET	0	-0.031	-0.007	52.849	0.071	0.071	0.000	0.000	0.000	0.000
247	A	286	GLY	0	0.052	0.040	49.552	0.063	0.063	0.000	0.000	0.000	0.000
248	A	287	ASP	-1	-0.845	-0.921	47.740	-6.775	-6.775	0.000	0.000	0.000	0.000
249	A	288	HIS	0	0.036	-0.002	44.199	-0.055	-0.055	0.000	0.000	0.000	0.000
250	A	289	LEU	0	-0.005	0.002	43.378	-0.214	-0.214	0.000	0.000	0.000	0.000
251	A	290	ALA	0	0.032	0.017	43.045	-0.194	-0.194	0.000	0.000	0.000	0.000
252	A	291	LEU	0	-0.007	-0.010	39.922	-0.113	-0.113	0.000	0.000	0.000	0.000
253	A	292	GLU	-1	-0.733	-0.821	38.556	-8.244	-8.244	0.000	0.000	0.000	0.000
254	A	293	ASP	-1	-0.918	-0.960	37.528	-8.160	-8.160	0.000	0.000	0.000	0.000
255	A	294	TYR	0	-0.042	-0.022	37.946	-0.170	-0.170	0.000	0.000	0.000	0.000
256	A	295	LEU	0	-0.067	-0.012	34.560	-0.210	-0.210	0.000	0.000	0.000	0.000
257	A	296	THR	0	0.003	0.002	31.059	-0.233	-0.233	0.000	0.000	0.000	0.000
258	A	297	THR	0	0.008	-0.017	26.046	0.206	0.206	0.000	0.000	0.000	0.000
259	A	298	ASP	-1	-0.864	-0.928	29.394	-10.794	-10.794	0.000	0.000	0.000	0.000
260	A	299	LEU	0	-0.003	0.007	30.937	0.135	0.135	0.000	0.000	0.000	0.000
261	A	300	VAL	0	0.037	0.031	31.146	0.152	0.152	0.000	0.000	0.000	0.000
262	A	301	GLU	-1	-0.815	-0.909	27.039	-11.886	-11.886	0.000	0.000	0.000	0.000
263	A	302	THR	0	-0.114	-0.063	31.017	0.131	0.131	0.000	0.000	0.000	0.000
264	A	303	TRP	0	0.052	0.007	34.268	0.213	0.213	0.000	0.000	0.000	0.000
265	A	304	LEU	0	-0.007	-0.012	30.198	0.161	0.161	0.000	0.000	0.000	0.000
266	A	305	ARG	1	0.889	0.955	31.010	9.994	9.994	0.000	0.000	0.000	0.000
267	A	306	ASN	0	-0.010	0.006	34.396	0.070	0.070	0.000	0.000	0.000	0.000
268	A	307	MET	0	-0.046	0.020	35.704	0.362	0.362	0.000	0.000	0.000	0.000
269	A	308	LYS	1	0.911	0.961	38.322	7.399	7.399	0.000	0.000	0.000	0.000
270	A	309	THR	0	0.033	-0.002	38.569	0.129	0.129	0.000	0.000	0.000	0.000
271	A	310	ARG	1	0.857	0.940	41.375	7.363	7.363	0.000	0.000	0.000	0.000
272	A	311	ASN	0	0.064	0.033	44.959	-0.144	-0.144	0.000	0.000	0.000	0.000
273	A	312	MET	0	-0.063	-0.019	45.330	0.014	0.014	0.000	0.000	0.000	0.000
274	A	313	GLU	-1	-0.810	-0.882	48.312	-6.106	-6.106	0.000	0.000	0.000	0.000
275	A	314	VAL	0	-0.010	-0.012	44.606	-0.027	-0.027	0.000	0.000	0.000	0.000
276	A	315	PHE	0	0.024	0.013	47.891	0.031	0.031	0.000	0.000	0.000	0.000
277	A	316	PHE	0	0.018	-0.015	41.373	-0.104	-0.104	0.000	0.000	0.000	0.000
278	A	317	PRO	0	0.027	0.011	45.892	0.061	0.061	0.000	0.000	0.000	0.000
279	A	318	LYS	1	0.845	0.922	45.345	6.467	6.467	0.000	0.000	0.000	0.000
280	A	319	PHE	0	-0.015	-0.010	39.537	0.085	0.085	0.000	0.000	0.000	0.000
281	A	320	LYS	1	0.889	0.933	41.322	7.550	7.550	0.000	0.000	0.000	0.000
282	A	321	LEU	0	0.016	0.009	38.852	0.109	0.109	0.000	0.000	0.000	0.000
283	A	322	ASP	-1	-0.803	-0.862	38.543	-8.584	-8.584	0.000	0.000	0.000	0.000
284	A	323	GLN	0	0.050	0.023	37.368	0.004	0.004	0.000	0.000	0.000	0.000
285	A	324	LYS	1	0.839	0.901	36.152	7.758	7.758	0.000	0.000	0.000	0.000
286	A	325	TYR	0	0.020	0.004	34.583	0.245	0.245	0.000	0.000	0.000	0.000
287	A	326	GLU	-1	-0.746	-0.860	34.560	-9.073	-9.073	0.000	0.000	0.000	0.000
288	A	327	MET	0	0.035	0.019	30.891	0.079	0.079	0.000	0.000	0.000	0.000
289	A	328	HIS	0	0.031	0.031	31.752	-0.343	-0.343	0.000	0.000	0.000	0.000
290	A	329	GLU	-1	-0.889	-0.931	32.707	-8.210	-8.210	0.000	0.000	0.000	0.000
291	A	330	LEU	0	0.040	0.025	33.697	0.070	0.070	0.000	0.000	0.000	0.000
292	A	331	LEU	0	0.041	0.008	28.134	-0.052	-0.052	0.000	0.000	0.000	0.000
293	A	332	ARG	1	0.884	0.931	31.560	9.057	9.057	0.000	0.000	0.000	0.000
294	A	333	GLN	0	-0.030	-0.016	33.940	0.105	0.105	0.000	0.000	0.000	0.000
295	A	334	MET	0	-0.039	0.004	29.612	0.179	0.179	0.000	0.000	0.000	0.000
296	A	335	GLY	0	-0.025	0.000	31.639	-0.062	-0.062	0.000	0.000	0.000	0.000
297	A	336	ILE	0	-0.048	-0.008	25.778	-0.134	-0.134	0.000	0.000	0.000	0.000
298	A	337	ARG	1	0.973	0.967	29.474	9.317	9.317	0.000	0.000	0.000	0.000
299	A	338	ARG	1	0.896	0.949	29.175	10.470	10.470	0.000	0.000	0.000	0.000
300	A	339	ILE	0	0.075	0.038	24.932	0.203	0.203	0.000	0.000	0.000	0.000
301	A	340	PHE	0	-0.020	0.000	28.716	0.038	0.038	0.000	0.000	0.000	0.000
302	A	341	SER	0	-0.047	-0.021	32.168	0.483	0.483	0.000	0.000	0.000	0.000
303	A	342	PRO	0	0.053	0.002	33.069	-0.260	-0.260	0.000	0.000	0.000	0.000
304	A	343	PHE	0	0.016	0.014	33.240	-0.104	-0.104	0.000	0.000	0.000	0.000
305	A	344	ALA	0	-0.015	0.010	28.745	-0.225	-0.225	0.000	0.000	0.000	0.000
306	A	345	ASP	-1	-0.864	-0.904	25.093	-12.614	-12.614	0.000	0.000	0.000	0.000
307	A	346	LEU	0	0.013	-0.011	24.313	-0.476	-0.476	0.000	0.000	0.000	0.000
308	A	347	SER	0	0.011	0.013	24.404	-0.102	-0.102	0.000	0.000	0.000	0.000
309	A	348	GLU	-1	-0.934	-0.967	16.969	-18.929	-18.929	0.000	0.000	0.000	0.000
310	A	349	LEU	0	-0.054	-0.013	20.981	-0.239	-0.239	0.000	0.000	0.000	0.000
311	A	350	SER	0	-0.003	-0.044	22.527	0.331	0.331	0.000	0.000	0.000	0.000
312	A	351	ALA	0	0.062	0.040	25.972	0.178	0.178	0.000	0.000	0.000	0.000
313	A	352	THR	0	-0.027	-0.012	27.665	0.512	0.512	0.000	0.000	0.000	0.000
314	A	353	GLY	0	0.024	0.015	30.954	0.081	0.081	0.000	0.000	0.000	0.000
315	A	354	ARG	1	0.839	0.909	33.012	8.594	8.594	0.000	0.000	0.000	0.000
316	A	355	ASN	0	-0.003	-0.025	34.628	0.294	0.294	0.000	0.000	0.000	0.000
317	A	356	LEU	0	-0.008	0.016	28.069	0.184	0.184	0.000	0.000	0.000	0.000
318	A	357	GLN	0	0.064	0.030	30.139	-0.223	-0.223	0.000	0.000	0.000	0.000
319	A	358	VAL	0	0.035	0.008	27.141	0.137	0.137	0.000	0.000	0.000	0.000
320	A	359	SER	0	-0.071	-0.034	30.340	0.325	0.325	0.000	0.000	0.000	0.000
321	A	360	ARG	1	0.735	0.828	33.023	8.770	8.770	0.000	0.000	0.000	0.000
322	A	361	VAL	0	0.017	0.003	28.456	-0.307	-0.307	0.000	0.000	0.000	0.000
323	A	362	LEU	0	-0.046	-0.018	31.254	0.246	0.246	0.000	0.000	0.000	0.000
324	A	363	GLN	0	-0.024	-0.015	27.747	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	364	ARG	1	0.731	0.829	31.708	8.768	8.768	0.000	0.000	0.000	0.000
326	A	365	THR	0	-0.028	-0.014	31.773	-0.325	-0.325	0.000	0.000	0.000	0.000
327	A	366	VAL	0	0.021	0.003	33.889	0.302	0.302	0.000	0.000	0.000	0.000
328	A	367	ILE	0	0.009	0.021	34.900	-0.287	-0.287	0.000	0.000	0.000	0.000
329	A	368	GLU	-1	-0.838	-0.911	36.674	-7.429	-7.429	0.000	0.000	0.000	0.000
330	A	369	VAL	0	-0.031	-0.003	38.914	-0.192	-0.192	0.000	0.000	0.000	0.000
331	A	370	ASP	-1	-0.762	-0.864	41.247	-7.345	-7.345	0.000	0.000	0.000	0.000
332	A	371	GLU	-1	-0.744	-0.888	42.927	-6.962	-6.962	0.000	0.000	0.000	0.000
333	A	372	ARG	1	0.914	0.945	42.811	7.341	7.341	0.000	0.000	0.000	0.000
334	A	373	GLY	0	0.018	0.003	39.179	-0.194	-0.194	0.000	0.000	0.000	0.000
335	A	374	THR	0	-0.064	-0.050	35.480	0.169	0.169	0.000	0.000	0.000	0.000
336	A	375	GLU	-1	-0.849	-0.910	38.655	-8.185	-8.185	0.000	0.000	0.000	0.000
337	A	376	ALA	0	-0.023	-0.018	40.808	0.128	0.128	0.000	0.000	0.000	0.000
338	A	377	VAL	0	-0.042	-0.020	44.013	0.193	0.193	0.000	0.000	0.000	0.000
339	A	378	ALA	0	-0.010	0.000	44.521	-0.174	-0.174	0.000	0.000	0.000	0.000
340	A	379	GLY	0	0.024	0.020	46.307	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	380	ILE	0	-0.016	-0.017	46.910	0.137	0.137	0.000	0.000	0.000	0.000
342	A	381	LEU	0	-0.039	-0.011	49.190	-0.139	-0.139	0.000	0.000	0.000	0.000
343	A	382	SER	0	-0.015	-0.017	50.007	0.095	0.095	0.000	0.000	0.000	0.000
344	A	383	GLU	-1	-0.932	-0.960	51.334	-5.939	-5.939	0.000	0.000	0.000	0.000
345	A	384	ILE	0	-0.027	-0.006	51.619	0.109	0.109	0.000	0.000	0.000	0.000
346	A	385	THR	0	-0.102	-0.063	50.656	-0.146	-0.146	0.000	0.000	0.000	0.000
347	A	386	ALA	0	0.008	-0.008	52.411	-0.048	-0.048	0.000	0.000	0.000	0.000
348	A	387	TYR	0	0.007	-0.017	55.485	0.103	0.103	0.000	0.000	0.000	0.000
349	A	388	SER	0	0.041	0.023	56.300	-0.051	-0.051	0.000	0.000	0.000	0.000
350	A	389	MET	0	-0.011	0.009	57.125	0.082	0.082	0.000	0.000	0.000	0.000
351	A	390	PRO	0	0.005	0.022	51.624	-0.058	-0.058	0.000	0.000	0.000	0.000
352	A	391	PRO	0	-0.046	-0.036	49.315	0.031	0.031	0.000	0.000	0.000	0.000
353	A	392	VAL	0	0.045	0.028	50.661	-0.082	-0.082	0.000	0.000	0.000	0.000
354	A	393	ILE	0	-0.038	-0.015	44.821	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	394	LYS	1	0.882	0.924	48.820	5.911	5.911	0.000	0.000	0.000	0.000
356	A	395	VAL	0	-0.015	-0.006	44.618	0.005	0.005	0.000	0.000	0.000	0.000
357	A	396	ASP	-1	-0.768	-0.869	47.832	-6.159	-6.159	0.000	0.000	0.000	0.000
358	A	397	ARG	1	0.856	0.918	49.058	6.670	6.670	0.000	0.000	0.000	0.000
359	A	398	PRO	0	0.001	0.003	46.718	-0.137	-0.137	0.000	0.000	0.000	0.000
360	A	399	PHE	0	-0.063	-0.013	41.350	0.002	0.002	0.000	0.000	0.000	0.000
361	A	400	HIS	0	-0.021	-0.029	38.280	-0.021	-0.021	0.000	0.000	0.000	0.000
362	A	401	PHE	0	-0.013	-0.013	35.087	0.050	0.050	0.000	0.000	0.000	0.000
363	A	402	MET	0	-0.026	-0.001	30.755	-0.092	-0.092	0.000	0.000	0.000	0.000
364	A	403	ILE	0	0.001	0.009	30.034	0.127	0.127	0.000	0.000	0.000	0.000
365	A	404	TYR	0	-0.008	-0.005	26.746	-0.163	-0.163	0.000	0.000	0.000	0.000
366	A	405	GLU	-1	-0.822	-0.888	21.930	-14.185	-14.185	0.000	0.000	0.000	0.000
367	A	406	GLU	-1	-0.860	-0.946	24.821	-10.873	-10.873	0.000	0.000	0.000	0.000
368	A	407	THR	0	-0.047	-0.014	20.353	-0.044	-0.044	0.000	0.000	0.000	0.000
369	A	408	SER	0	-0.071	-0.067	19.707	-0.518	-0.518	0.000	0.000	0.000	0.000
370	A	409	GLY	0	-0.012	0.002	21.021	-0.360	-0.360	0.000	0.000	0.000	0.000
371	A	410	MET	0	-0.030	0.006	19.009	0.417	0.417	0.000	0.000	0.000	0.000
372	A	411	LEU	0	0.047	0.012	23.026	0.473	0.473	0.000	0.000	0.000	0.000
373	A	412	LEU	0	-0.002	-0.003	23.943	-0.062	-0.062	0.000	0.000	0.000	0.000
374	A	413	PHE	0	0.010	0.005	27.067	0.066	0.066	0.000	0.000	0.000	0.000
375	A	414	LEU	0	-0.004	0.001	30.626	0.013	0.013	0.000	0.000	0.000	0.000
376	A	415	GLY	0	0.012	-0.003	32.793	0.028	0.028	0.000	0.000	0.000	0.000
377	A	416	ARG	1	0.760	0.864	36.541	7.755	7.755	0.000	0.000	0.000	0.000
378	A	417	VAL	0	0.003	0.015	40.252	0.020	0.020	0.000	0.000	0.000	0.000
379	A	418	VAL	0	0.029	-0.001	43.397	0.087	0.087	0.000	0.000	0.000	0.000
380	A	419	ASN	0	0.063	0.013	46.723	0.216	0.216	0.000	0.000	0.000	0.000
381	A	420	PRO	0	-0.003	0.007	46.645	-0.091	-0.091	0.000	0.000	0.000	0.000
382	A	421	THR	0	-0.031	-0.009	47.729	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	422	LEU	0	-0.068	-0.029	47.620	0.088	0.088	0.000	0.000	0.000	0.000
384	A	423	LEU	-1	-0.886	-0.916	41.793	-7.565	-7.565	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:40:SER)