FMO DATABASE

FMODB ID: QLMYY

Calculation Name: 2ID4-A-Xray547

Preferred Name:

Target Type:

Ligand 3-letter code: NAG | NDG | LYK | CSO | MLA | CA | ACE | 0QE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ID4

Chain ID: A

ChEMBL ID:

UniProt ID: P13134

Base Structure: X-ray

Registration Date: 2025-10-05

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	478
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-9322739.396092
FMO2-HF: Nuclear repulsion	9138585.879627
FMO2-HF: Total energy	-184153.516466
FMO2-MP2: Total energy	-184694.043886

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:122:LEU)

Summations of interaction energy for fragment #1(A:122:LEU)

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.
-214.166	-210.213	0.136	-1.234	-2.855	-0.004

Interaction energy analysis for fragmet #1(A:122:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.909

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	124	VAL	0	0.059	0.037	3.814	2.877	4.860	-0.009	-0.749	-1.226	-0.002
4	A	125	LYS	1	0.817	0.897	2.865	43.667	44.938	0.143	-0.356	-1.057	-0.002
5	A	126	GLU	-1	-0.874	-0.926	3.675	-32.438	-31.823	0.003	-0.125	-0.493	0.000
6	A	127	ALA	0	0.039	0.023	5.184	5.409	5.493	-0.001	-0.004	-0.079	0.000
7	A	128	GLU	-1	-0.826	-0.910	7.663	-32.954	-32.954	0.000	0.000	0.000	0.000
8	A	129	ASP	-1	-0.917	-0.963	7.059	-28.323	-28.323	0.000	0.000	0.000	0.000
9	A	130	LYS	1	0.805	0.906	8.817	28.639	28.639	0.000	0.000	0.000	0.000
10	A	131	LEU	0	-0.010	0.006	10.887	1.904	1.904	0.000	0.000	0.000	0.000
11	A	132	SER	0	-0.069	-0.026	12.262	2.171	2.171	0.000	0.000	0.000	0.000
12	A	133	ILE	0	-0.020	0.009	11.427	1.465	1.465	0.000	0.000	0.000	0.000
13	A	134	ASN	0	-0.024	-0.024	12.420	-1.357	-1.357	0.000	0.000	0.000	0.000
14	A	135	ASP	-1	-0.725	-0.850	14.955	-18.355	-18.355	0.000	0.000	0.000	0.000
15	A	136	PRO	0	-0.002	0.004	13.989	-1.510	-1.510	0.000	0.000	0.000	0.000
16	A	137	LEU	0	-0.072	-0.037	14.002	-0.653	-0.653	0.000	0.000	0.000	0.000
17	A	138	PHE	0	0.032	0.020	8.636	-0.882	-0.882	0.000	0.000	0.000	0.000
18	A	139	GLU	-1	-0.919	-0.964	7.830	-32.629	-32.629	0.000	0.000	0.000	0.000
19	A	140	ARG	1	0.887	0.935	9.078	18.722	18.722	0.000	0.000	0.000	0.000
20	A	141	GLN	0	-0.057	-0.011	11.795	1.003	1.003	0.000	0.000	0.000	0.000
21	A	142	TRP	0	-0.031	-0.009	10.513	-1.027	-1.027	0.000	0.000	0.000	0.000
22	A	143	HIS	0	0.035	0.012	11.566	-1.109	-1.109	0.000	0.000	0.000	0.000
23	A	144	LEU	0	-0.011	-0.007	12.361	0.840	0.840	0.000	0.000	0.000	0.000
24	A	145	VAL	0	-0.009	-0.009	7.857	-0.992	-0.992	0.000	0.000	0.000	0.000
25	A	146	ASN	0	-0.019	-0.008	8.905	-3.455	-3.455	0.000	0.000	0.000	0.000
26	A	147	PRO	0	-0.073	-0.037	5.006	-2.823	-2.823	0.000	0.000	0.000	0.000
27	A	148	SER	0	-0.067	-0.027	6.154	-1.286	-1.286	0.000	0.000	0.000	0.000
28	A	149	PHE	0	0.008	-0.011	9.119	1.772	1.772	0.000	0.000	0.000	0.000
29	A	150	PRO	0	0.015	-0.001	7.336	0.601	0.601	0.000	0.000	0.000	0.000
30	A	151	GLY	0	0.047	0.034	9.492	2.116	2.116	0.000	0.000	0.000	0.000
31	A	152	SER	0	-0.114	-0.069	12.176	2.036	2.036	0.000	0.000	0.000	0.000
32	A	153	ASP	-1	-0.809	-0.903	10.865	-27.486	-27.486	0.000	0.000	0.000	0.000
33	A	154	ILE	0	0.003	-0.001	14.040	0.774	0.774	0.000	0.000	0.000	0.000
34	A	155	ASN	0	-0.091	-0.044	13.873	-0.182	-0.182	0.000	0.000	0.000	0.000
35	A	156	VAL	0	0.070	0.023	14.203	1.140	1.140	0.000	0.000	0.000	0.000
36	A	157	LEU	0	0.005	0.012	8.328	0.420	0.420	0.000	0.000	0.000	0.000
37	A	158	ASP	-1	-0.890	-0.958	12.439	-22.363	-22.363	0.000	0.000	0.000	0.000
38	A	159	LEU	0	-0.048	-0.013	14.215	1.165	1.165	0.000	0.000	0.000	0.000
39	A	160	TRP	0	-0.006	-0.002	12.765	-0.345	-0.345	0.000	0.000	0.000	0.000
40	A	161	TYR	0	-0.050	-0.048	7.664	0.643	0.643	0.000	0.000	0.000	0.000
41	A	162	ASN	0	-0.084	-0.033	14.848	0.601	0.601	0.000	0.000	0.000	0.000
42	A	163	ASN	0	-0.054	-0.028	18.184	0.653	0.653	0.000	0.000	0.000	0.000
43	A	164	ILE	0	-0.007	0.020	19.704	0.691	0.691	0.000	0.000	0.000	0.000
44	A	165	THR	0	-0.034	-0.051	19.710	-0.781	-0.781	0.000	0.000	0.000	0.000
45	A	166	GLY	0	0.042	0.017	21.675	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	167	ALA	0	-0.039	-0.011	24.955	0.486	0.486	0.000	0.000	0.000	0.000
47	A	168	GLY	0	-0.051	-0.030	27.032	0.195	0.195	0.000	0.000	0.000	0.000
48	A	169	VAL	0	-0.014	0.023	28.878	0.321	0.321	0.000	0.000	0.000	0.000
49	A	170	VAL	0	-0.016	-0.014	30.231	-0.305	-0.305	0.000	0.000	0.000	0.000
50	A	171	ALA	0	-0.011	-0.017	29.280	0.122	0.122	0.000	0.000	0.000	0.000
51	A	172	ALA	0	0.027	0.025	31.346	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	173	ILE	0	-0.049	-0.026	28.763	-0.167	-0.167	0.000	0.000	0.000	0.000
53	A	174	VAL	0	0.003	0.006	32.307	0.262	0.262	0.000	0.000	0.000	0.000
54	A	175	ASP	-1	-0.761	-0.882	32.557	-9.982	-9.982	0.000	0.000	0.000	0.000
55	A	176	ASP	-1	-0.733	-0.853	33.519	-9.360	-9.360	0.000	0.000	0.000	0.000
56	A	177	GLY	0	0.021	0.001	34.587	0.232	0.232	0.000	0.000	0.000	0.000
57	A	178	LEU	0	-0.028	-0.005	30.565	-0.323	-0.323	0.000	0.000	0.000	0.000
58	A	179	ASP	-1	-0.870	-0.955	30.189	-9.852	-9.852	0.000	0.000	0.000	0.000
59	A	180	TYR	0	0.016	0.000	30.618	-0.299	-0.299	0.000	0.000	0.000	0.000
60	A	181	GLU	-1	-0.859	-0.927	32.620	-8.635	-8.635	0.000	0.000	0.000	0.000
61	A	182	ASN	0	-0.018	-0.001	26.148	-0.511	-0.511	0.000	0.000	0.000	0.000
62	A	183	GLU	-1	-0.840	-0.922	25.628	-11.187	-11.187	0.000	0.000	0.000	0.000
63	A	184	ASP	-1	-0.768	-0.881	21.278	-15.033	-15.033	0.000	0.000	0.000	0.000
64	A	185	LEU	0	-0.026	-0.014	24.393	-0.129	-0.129	0.000	0.000	0.000	0.000
65	A	186	LYS	1	0.823	0.914	27.430	11.185	11.185	0.000	0.000	0.000	0.000
66	A	187	ASP	-1	-0.870	-0.920	27.199	-11.348	-11.348	0.000	0.000	0.000	0.000
67	A	188	ASN	0	-0.056	-0.052	24.792	0.525	0.525	0.000	0.000	0.000	0.000
68	A	189	PHE	0	0.022	0.028	29.007	0.208	0.208	0.000	0.000	0.000	0.000
69	A	190	CYS	0	-0.026	0.004	31.980	0.304	0.304	0.000	0.000	0.000	0.000
70	A	191	ALA	0	-0.005	-0.006	34.708	0.171	0.171	0.000	0.000	0.000	0.000
71	A	192	GLU	-1	-0.926	-0.955	37.824	-7.748	-7.748	0.000	0.000	0.000	0.000
72	A	193	GLY	0	0.043	0.009	37.604	0.171	0.171	0.000	0.000	0.000	0.000
73	A	194	SER	0	-0.035	-0.041	36.594	-0.196	-0.196	0.000	0.000	0.000	0.000
74	A	195	TRP	0	-0.021	0.003	38.618	0.233	0.233	0.000	0.000	0.000	0.000
75	A	196	ASP	-1	-0.788	-0.874	40.287	-7.991	-7.991	0.000	0.000	0.000	0.000
76	A	197	PHE	0	0.013	-0.004	42.180	0.179	0.179	0.000	0.000	0.000	0.000
77	A	198	ASN	0	-0.028	-0.004	41.536	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	199	ASP	-1	-0.874	-0.935	43.693	-7.134	-7.134	0.000	0.000	0.000	0.000
79	A	200	ASN	0	-0.076	-0.033	45.699	0.031	0.031	0.000	0.000	0.000	0.000
80	A	201	THR	0	-0.027	-0.015	43.254	0.080	0.080	0.000	0.000	0.000	0.000
81	A	202	ASN	0	0.029	0.012	41.475	-0.090	-0.090	0.000	0.000	0.000	0.000
82	A	203	LEU	0	-0.013	-0.005	38.966	-0.185	-0.185	0.000	0.000	0.000	0.000
83	A	204	PRO	0	0.004	0.029	36.033	0.139	0.139	0.000	0.000	0.000	0.000
84	A	205	LYS	1	0.799	0.881	36.694	8.197	8.197	0.000	0.000	0.000	0.000
85	A	206	PRO	0	-0.010	-0.009	33.341	0.186	0.186	0.000	0.000	0.000	0.000
86	A	207	ARG	1	0.759	0.875	36.564	7.818	7.818	0.000	0.000	0.000	0.000
87	A	208	LEU	0	-0.006	0.012	39.212	0.162	0.162	0.000	0.000	0.000	0.000
88	A	209	SER	0	-0.063	-0.045	36.961	-0.143	-0.143	0.000	0.000	0.000	0.000
89	A	210	ASP	-1	-0.946	-0.989	35.062	-8.606	-8.606	0.000	0.000	0.000	0.000
90	A	211	ASP	-1	-0.650	-0.754	34.739	-8.518	-8.518	0.000	0.000	0.000	0.000
91	A	212	TYR	0	-0.047	-0.049	29.265	-0.348	-0.348	0.000	0.000	0.000	0.000
92	A	213	HIS	1	0.781	0.859	29.524	9.664	9.664	0.000	0.000	0.000	0.000
93	A	214	GLY	0	0.073	0.027	28.956	-0.444	-0.444	0.000	0.000	0.000	0.000
94	A	215	THR	0	0.026	0.002	27.761	-0.260	-0.260	0.000	0.000	0.000	0.000
95	A	216	ARG	1	0.786	0.887	24.988	11.218	11.218	0.000	0.000	0.000	0.000
96	A	217	CYS	0	-0.015	0.004	24.442	-0.582	-0.582	0.000	0.000	0.000	0.000
97	A	218	ALA	0	0.019	0.005	25.558	-0.301	-0.301	0.000	0.000	0.000	0.000
98	A	219	GLY	0	0.020	0.012	22.990	-0.194	-0.194	0.000	0.000	0.000	0.000
99	A	220	GLU	-1	-0.796	-0.924	20.691	-14.425	-14.425	0.000	0.000	0.000	0.000
100	A	221	ILE	0	-0.008	0.003	21.248	-0.589	-0.589	0.000	0.000	0.000	0.000
101	A	222	ALA	0	-0.017	-0.006	22.939	-0.442	-0.442	0.000	0.000	0.000	0.000
102	A	223	ALA	0	0.029	0.027	20.565	0.452	0.452	0.000	0.000	0.000	0.000
103	A	224	LYS	1	0.814	0.889	21.167	12.247	12.247	0.000	0.000	0.000	0.000
104	A	225	LYS	1	0.909	0.955	15.699	17.340	17.340	0.000	0.000	0.000	0.000
105	A	226	GLY	0	-0.026	-0.026	17.469	0.548	0.548	0.000	0.000	0.000	0.000
106	A	227	ASN	0	-0.056	-0.040	18.434	0.011	0.011	0.000	0.000	0.000	0.000
107	A	228	ASN	0	-0.089	-0.037	18.374	-0.088	-0.088	0.000	0.000	0.000	0.000
108	A	229	PHE	0	-0.059	-0.033	19.460	0.436	0.436	0.000	0.000	0.000	0.000
109	A	230	CYS	0	0.008	0.000	19.042	-0.449	-0.449	0.000	0.000	0.000	0.000
110	A	231	GLY	0	-0.011	-0.001	16.215	-1.141	-1.141	0.000	0.000	0.000	0.000
111	A	232	VAL	0	0.025	0.017	14.727	0.536	0.536	0.000	0.000	0.000	0.000
112	A	233	GLY	0	0.009	0.020	17.164	-0.235	-0.235	0.000	0.000	0.000	0.000
113	A	234	VAL	0	-0.051	-0.039	18.357	-0.666	-0.666	0.000	0.000	0.000	0.000
114	A	235	GLY	0	0.033	0.025	19.541	-0.405	-0.405	0.000	0.000	0.000	0.000
115	A	236	TYR	0	-0.014	-0.004	17.231	0.771	0.771	0.000	0.000	0.000	0.000
116	A	237	ASN	0	-0.062	-0.040	21.868	0.262	0.262	0.000	0.000	0.000	0.000
117	A	238	ALA	0	0.001	0.020	24.923	0.526	0.526	0.000	0.000	0.000	0.000
118	A	239	LYS	1	0.849	0.927	27.153	10.619	10.619	0.000	0.000	0.000	0.000
119	A	240	ILE	0	0.010	0.003	26.915	0.013	0.013	0.000	0.000	0.000	0.000
120	A	241	SER	0	0.000	-0.003	30.475	0.062	0.062	0.000	0.000	0.000	0.000
121	A	242	GLY	0	-0.034	-0.023	33.214	-0.242	-0.242	0.000	0.000	0.000	0.000
122	A	243	ILE	0	-0.025	-0.017	34.990	0.279	0.279	0.000	0.000	0.000	0.000
123	A	244	ARG	1	0.705	0.825	37.445	7.909	7.909	0.000	0.000	0.000	0.000
124	A	245	ILE	0	0.037	-0.004	38.744	0.253	0.253	0.000	0.000	0.000	0.000
125	A	246	LEU	0	-0.035	-0.005	35.502	0.147	0.147	0.000	0.000	0.000	0.000
126	A	247	SER	0	-0.049	-0.042	38.718	0.028	0.028	0.000	0.000	0.000	0.000
127	A	248	GLY	0	-0.026	-0.018	40.753	0.135	0.135	0.000	0.000	0.000	0.000
128	A	249	ASP	-1	-0.963	-0.968	44.283	-6.840	-6.840	0.000	0.000	0.000	0.000
129	A	250	ILE	0	-0.012	-0.006	43.846	0.033	0.033	0.000	0.000	0.000	0.000
130	A	251	THR	0	-0.058	-0.038	47.588	0.071	0.071	0.000	0.000	0.000	0.000
131	A	252	THR	0	0.008	-0.019	48.271	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	253	GLU	-1	-0.899	-0.952	48.776	-6.234	-6.234	0.000	0.000	0.000	0.000
133	A	254	ASP	-1	-0.803	-0.887	46.667	-6.685	-6.685	0.000	0.000	0.000	0.000
134	A	255	GLU	-1	-0.823	-0.890	43.642	-7.411	-7.411	0.000	0.000	0.000	0.000
135	A	256	ALA	0	-0.035	-0.023	44.082	-0.180	-0.180	0.000	0.000	0.000	0.000
136	A	257	ALA	0	-0.001	-0.008	45.309	-0.102	-0.102	0.000	0.000	0.000	0.000
137	A	258	SER	0	-0.036	-0.028	41.537	-0.181	-0.181	0.000	0.000	0.000	0.000
138	A	259	LEU	0	-0.001	-0.009	39.025	-0.210	-0.210	0.000	0.000	0.000	0.000
139	A	260	ILE	0	-0.040	0.002	41.208	-0.066	-0.066	0.000	0.000	0.000	0.000
140	A	261	TYR	0	0.020	0.020	40.643	0.197	0.197	0.000	0.000	0.000	0.000
141	A	262	GLY	0	0.029	0.020	40.562	-0.235	-0.235	0.000	0.000	0.000	0.000
142	A	263	LEU	0	-0.032	-0.001	40.245	-0.166	-0.166	0.000	0.000	0.000	0.000
143	A	264	ASP	-1	-0.940	-0.970	40.959	-7.357	-7.357	0.000	0.000	0.000	0.000
144	A	265	VAL	0	-0.046	-0.023	38.344	-0.076	-0.076	0.000	0.000	0.000	0.000
145	A	266	ASN	0	-0.042	-0.010	35.814	-0.490	-0.490	0.000	0.000	0.000	0.000
146	A	267	ASP	-1	-0.798	-0.907	33.066	-9.381	-9.381	0.000	0.000	0.000	0.000
147	A	268	ILE	0	-0.040	-0.032	29.173	0.051	0.051	0.000	0.000	0.000	0.000
148	A	269	TYR	0	-0.006	-0.015	33.243	0.017	0.017	0.000	0.000	0.000	0.000
149	A	270	SER	0	0.013	0.002	29.479	-0.149	-0.149	0.000	0.000	0.000	0.000
150	A	271	CYS	0	-0.022	0.003	31.729	0.099	0.099	0.000	0.000	0.000	0.000
151	A	272	SER	0	0.000	-0.006	28.721	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	273	TRP	0	-0.016	-0.016	31.733	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	274	GLY	0	0.079	0.036	35.095	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	275	PRO	0	-0.052	0.000	38.137	0.115	0.115	0.000	0.000	0.000	0.000
155	A	276	ALA	0	-0.004	-0.007	39.292	-0.188	-0.188	0.000	0.000	0.000	0.000
156	A	277	ASP	-1	-0.740	-0.843	35.124	-8.942	-8.942	0.000	0.000	0.000	0.000
157	A	278	ASP	-1	-0.859	-0.939	38.433	-7.478	-7.478	0.000	0.000	0.000	0.000
158	A	279	GLY	0	0.012	-0.002	40.957	0.077	0.077	0.000	0.000	0.000	0.000
159	A	280	ARG	1	0.812	0.897	42.020	6.898	6.898	0.000	0.000	0.000	0.000
160	A	281	HIS	1	0.892	0.932	43.604	7.357	7.357	0.000	0.000	0.000	0.000
161	A	282	LEU	0	0.013	0.033	44.947	-0.114	-0.114	0.000	0.000	0.000	0.000
162	A	283	GLN	0	0.020	0.009	44.609	0.136	0.136	0.000	0.000	0.000	0.000
163	A	284	GLY	0	0.055	0.025	44.016	-0.192	-0.192	0.000	0.000	0.000	0.000
164	A	285	PRO	0	0.001	0.037	43.275	0.138	0.138	0.000	0.000	0.000	0.000
165	A	286	SER	0	0.070	0.027	45.713	0.149	0.149	0.000	0.000	0.000	0.000
166	A	287	ASP	-1	-0.845	-0.938	48.708	-6.306	-6.306	0.000	0.000	0.000	0.000
167	A	288	LEU	0	-0.047	-0.021	50.680	0.004	0.004	0.000	0.000	0.000	0.000
168	A	289	VAL	0	0.040	0.029	44.276	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	290	LYS	1	0.862	0.933	45.797	6.473	6.473	0.000	0.000	0.000	0.000
170	A	291	LYS	1	0.911	0.955	46.871	6.061	6.061	0.000	0.000	0.000	0.000
171	A	292	ALA	0	0.025	0.033	45.370	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	293	LEU	0	0.032	0.014	40.614	-0.102	-0.102	0.000	0.000	0.000	0.000
173	A	294	VAL	0	-0.008	-0.004	43.399	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	295	LYS	1	0.858	0.925	45.767	6.674	6.674	0.000	0.000	0.000	0.000
175	A	296	GLY	0	0.082	0.036	42.096	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	297	VAL	0	-0.042	-0.028	40.073	-0.158	-0.158	0.000	0.000	0.000	0.000
177	A	298	THR	0	-0.070	-0.039	42.295	0.009	0.009	0.000	0.000	0.000	0.000
178	A	299	GLU	-1	-0.828	-0.908	45.424	-6.636	-6.636	0.000	0.000	0.000	0.000
179	A	300	GLY	0	0.019	0.019	41.400	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	301	ARG	1	0.806	0.917	34.918	9.074	9.074	0.000	0.000	0.000	0.000
181	A	302	ASP	-1	-0.857	-0.916	39.933	-7.955	-7.955	0.000	0.000	0.000	0.000
182	A	303	SER	0	-0.036	-0.019	42.948	0.150	0.150	0.000	0.000	0.000	0.000
183	A	304	LYS	1	0.792	0.900	37.756	8.366	8.366	0.000	0.000	0.000	0.000
184	A	305	GLY	0	0.012	0.012	39.759	-0.131	-0.131	0.000	0.000	0.000	0.000
185	A	306	ALA	0	-0.015	-0.012	37.377	-0.250	-0.250	0.000	0.000	0.000	0.000
186	A	307	ILE	0	-0.036	-0.025	31.845	0.060	0.060	0.000	0.000	0.000	0.000
187	A	308	TYR	0	-0.012	-0.014	33.996	-0.169	-0.169	0.000	0.000	0.000	0.000
188	A	309	VAL	0	-0.018	-0.006	28.887	-0.073	-0.073	0.000	0.000	0.000	0.000
189	A	310	PHE	0	0.031	0.010	32.354	0.082	0.082	0.000	0.000	0.000	0.000
190	A	311	ALA	0	-0.006	0.007	30.338	-0.274	-0.274	0.000	0.000	0.000	0.000
191	A	312	SER	0	-0.033	-0.034	30.789	0.208	0.208	0.000	0.000	0.000	0.000
192	A	313	GLY	0	0.113	0.080	32.541	0.264	0.264	0.000	0.000	0.000	0.000
193	A	314	ASN	0	-0.085	-0.051	30.401	-0.790	-0.790	0.000	0.000	0.000	0.000
194	A	315	GLY	0	0.036	-0.011	32.872	0.022	0.022	0.000	0.000	0.000	0.000
195	A	316	GLY	0	0.025	0.029	33.415	0.238	0.238	0.000	0.000	0.000	0.000
196	A	317	THR	0	-0.062	-0.043	32.448	0.229	0.229	0.000	0.000	0.000	0.000
197	A	318	ARG	1	0.709	0.835	34.889	9.068	9.068	0.000	0.000	0.000	0.000
198	A	319	GLY	0	-0.007	0.002	37.757	0.267	0.267	0.000	0.000	0.000	0.000
199	A	320	ASP	-1	-0.790	-0.887	37.891	-7.738	-7.738	0.000	0.000	0.000	0.000
200	A	321	ASN	0	0.007	-0.006	37.571	-0.154	-0.154	0.000	0.000	0.000	0.000
201	A	322	CYS	0	0.027	0.033	33.911	0.439	0.439	0.000	0.000	0.000	0.000
202	A	323	ASN	0	0.017	0.015	37.867	0.095	0.095	0.000	0.000	0.000	0.000
203	A	324	TYR	0	-0.011	-0.013	41.095	0.237	0.237	0.000	0.000	0.000	0.000
204	A	325	ASP	-1	-0.771	-0.893	38.393	-8.102	-8.102	0.000	0.000	0.000	0.000
205	A	326	GLY	0	0.010	-0.016	41.007	-0.055	-0.055	0.000	0.000	0.000	0.000
206	A	327	TYR	0	-0.131	-0.104	39.101	0.077	0.077	0.000	0.000	0.000	0.000
207	A	328	THR	0	0.013	0.015	35.219	-0.124	-0.124	0.000	0.000	0.000	0.000
208	A	329	ASN	0	-0.066	-0.026	37.621	-0.103	-0.103	0.000	0.000	0.000	0.000
209	A	330	SER	0	0.022	0.013	40.329	0.210	0.210	0.000	0.000	0.000	0.000
210	A	331	ILE	0	0.004	-0.006	39.451	-0.178	-0.178	0.000	0.000	0.000	0.000
211	A	332	TYR	0	-0.008	-0.006	39.457	-0.071	-0.071	0.000	0.000	0.000	0.000
212	A	333	SER	0	-0.038	-0.016	36.076	-0.095	-0.095	0.000	0.000	0.000	0.000
213	A	334	ILE	0	-0.002	-0.008	30.528	0.015	0.015	0.000	0.000	0.000	0.000
214	A	335	THR	0	-0.008	-0.012	32.185	-0.274	-0.274	0.000	0.000	0.000	0.000
215	A	336	ILE	0	-0.038	-0.016	26.293	-0.169	-0.169	0.000	0.000	0.000	0.000
216	A	337	GLY	0	0.059	0.031	28.252	0.169	0.169	0.000	0.000	0.000	0.000
217	A	338	ALA	0	-0.023	-0.034	24.416	-0.442	-0.442	0.000	0.000	0.000	0.000
218	A	339	ILE	0	-0.040	-0.016	19.727	0.331	0.331	0.000	0.000	0.000	0.000
219	A	340	ASP	-1	-0.753	-0.854	19.550	-15.782	-15.782	0.000	0.000	0.000	0.000
220	A	341	HIS	0	-0.026	-0.029	14.312	-1.240	-1.240	0.000	0.000	0.000	0.000
221	A	342	LYS	1	0.869	0.942	14.542	15.575	15.575	0.000	0.000	0.000	0.000
222	A	343	ASP	-1	-0.738	-0.800	16.865	-17.474	-17.474	0.000	0.000	0.000	0.000
223	A	344	LEU	0	-0.022	0.004	19.156	0.876	0.876	0.000	0.000	0.000	0.000
224	A	345	HIS	0	0.040	0.007	22.114	-0.206	-0.206	0.000	0.000	0.000	0.000
225	A	346	PRO	0	-0.003	0.014	23.449	0.119	0.119	0.000	0.000	0.000	0.000
226	A	347	PRO	0	-0.014	-0.020	25.929	0.372	0.372	0.000	0.000	0.000	0.000
227	A	348	TYR	0	-0.051	-0.040	24.534	0.487	0.487	0.000	0.000	0.000	0.000
228	A	349	SER	0	0.022	0.021	27.747	0.187	0.187	0.000	0.000	0.000	0.000
229	A	350	GLU	-1	-0.847	-0.910	29.887	-8.829	-8.829	0.000	0.000	0.000	0.000
230	A	351	GLY	0	0.024	0.018	32.046	-0.307	-0.307	0.000	0.000	0.000	0.000
231	A	353	SER	0	-0.002	-0.008	35.636	-0.192	-0.192	0.000	0.000	0.000	0.000
232	A	354	ALA	0	0.053	0.022	37.034	0.046	0.046	0.000	0.000	0.000	0.000
233	A	355	VAL	0	-0.005	0.003	30.424	-0.139	-0.139	0.000	0.000	0.000	0.000
234	A	356	MET	0	-0.005	0.020	31.238	0.046	0.046	0.000	0.000	0.000	0.000
235	A	357	ALA	0	0.004	0.002	26.263	-0.112	-0.112	0.000	0.000	0.000	0.000
236	A	358	VAL	0	-0.015	0.011	23.463	0.177	0.177	0.000	0.000	0.000	0.000
237	A	359	THR	0	0.013	0.001	21.038	-0.754	-0.754	0.000	0.000	0.000	0.000
238	A	360	TYR	0	-0.027	-0.028	17.097	0.197	0.197	0.000	0.000	0.000	0.000
239	A	361	SER	0	0.048	-0.015	20.090	0.299	0.299	0.000	0.000	0.000	0.000
240	A	362	SER	0	-0.011	0.006	20.429	-0.464	-0.464	0.000	0.000	0.000	0.000
241	A	363	GLY	0	0.024	0.007	21.099	0.763	0.763	0.000	0.000	0.000	0.000
242	A	364	SER	0	-0.045	-0.061	19.486	-0.635	-0.635	0.000	0.000	0.000	0.000
243	A	365	GLY	0	-0.047	-0.018	19.423	-0.673	-0.673	0.000	0.000	0.000	0.000
244	A	366	GLU	-1	-0.797	-0.859	14.838	-19.826	-19.826	0.000	0.000	0.000	0.000
245	A	367	TYR	0	-0.046	-0.033	18.179	1.143	1.143	0.000	0.000	0.000	0.000
246	A	368	ILE	0	0.003	0.021	17.798	-1.088	-1.088	0.000	0.000	0.000	0.000
247	A	369	HIS	1	0.746	0.844	15.749	19.091	19.091	0.000	0.000	0.000	0.000
248	A	370	SER	0	0.039	0.000	17.928	-0.724	-0.724	0.000	0.000	0.000	0.000
249	A	371	SER	0	0.088	0.046	20.396	-0.216	-0.216	0.000	0.000	0.000	0.000
250	A	372	ASP	-1	-0.805	-0.907	23.229	-11.596	-11.596	0.000	0.000	0.000	0.000
251	A	373	ILE	0	0.035	0.031	26.248	0.048	0.048	0.000	0.000	0.000	0.000
252	A	374	ASN	0	-0.111	-0.064	29.325	0.126	0.126	0.000	0.000	0.000	0.000
253	A	375	GLY	0	0.039	0.028	28.093	-0.036	-0.036	0.000	0.000	0.000	0.000
254	A	376	ARG	1	0.912	0.961	25.083	10.608	10.608	0.000	0.000	0.000	0.000
255	A	378	SER	0	-0.033	-0.002	22.215	0.195	0.195	0.000	0.000	0.000	0.000
256	A	379	ASN	0	-0.018	-0.031	18.214	-1.681	-1.681	0.000	0.000	0.000	0.000
257	A	380	SER	0	-0.026	-0.012	20.667	-0.248	-0.248	0.000	0.000	0.000	0.000
258	A	381	HIS	0	0.006	0.011	22.262	0.811	0.811	0.000	0.000	0.000	0.000
259	A	382	GLY	0	0.049	0.002	22.589	-0.688	-0.688	0.000	0.000	0.000	0.000
260	A	383	GLY	0	0.042	0.038	24.563	0.431	0.431	0.000	0.000	0.000	0.000
261	A	384	THR	0	-0.016	-0.012	26.124	-0.509	-0.509	0.000	0.000	0.000	0.000
262	A	385	SER	0	-0.045	-0.038	27.905	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	386	ALA	0	0.016	0.020	23.038	0.048	0.048	0.000	0.000	0.000	0.000
264	A	387	ALA	0	-0.001	0.009	23.476	-0.455	-0.455	0.000	0.000	0.000	0.000
265	A	388	ALA	0	0.018	0.004	24.639	-0.203	-0.203	0.000	0.000	0.000	0.000
266	A	389	PRO	0	0.023	0.019	24.539	0.004	0.004	0.000	0.000	0.000	0.000
267	A	390	LEU	0	0.001	0.008	19.083	-0.425	-0.425	0.000	0.000	0.000	0.000
268	A	391	ALA	0	-0.022	-0.003	22.575	-0.279	-0.279	0.000	0.000	0.000	0.000
269	A	392	ALA	0	0.022	0.009	25.074	0.060	0.060	0.000	0.000	0.000	0.000
270	A	393	GLY	0	0.053	0.019	23.193	0.132	0.132	0.000	0.000	0.000	0.000
271	A	394	VAL	0	-0.015	0.001	20.723	-0.178	-0.178	0.000	0.000	0.000	0.000
272	A	395	TYR	0	-0.017	-0.037	23.303	0.104	0.104	0.000	0.000	0.000	0.000
273	A	396	THR	0	-0.020	-0.016	24.492	0.245	0.245	0.000	0.000	0.000	0.000
274	A	397	LEU	0	0.004	-0.009	20.002	0.152	0.152	0.000	0.000	0.000	0.000
275	A	398	LEU	0	-0.024	-0.013	24.147	0.169	0.169	0.000	0.000	0.000	0.000
276	A	399	LEU	0	-0.013	-0.008	26.725	0.311	0.311	0.000	0.000	0.000	0.000
277	A	400	GLU	-1	-0.751	-0.862	24.439	-12.712	-12.712	0.000	0.000	0.000	0.000
278	A	401	ALA	0	-0.056	-0.029	24.860	0.193	0.193	0.000	0.000	0.000	0.000
279	A	402	ASN	0	-0.038	-0.036	26.889	0.505	0.505	0.000	0.000	0.000	0.000
280	A	403	PRO	0	0.039	0.020	30.448	0.149	0.149	0.000	0.000	0.000	0.000
281	A	404	ASN	0	-0.040	-0.028	32.999	0.346	0.346	0.000	0.000	0.000	0.000
282	A	405	LEU	0	-0.034	0.019	30.663	0.220	0.220	0.000	0.000	0.000	0.000
283	A	406	THR	0	0.027	-0.019	35.022	0.041	0.041	0.000	0.000	0.000	0.000
284	A	407	TRP	0	0.004	-0.014	36.097	-0.338	-0.338	0.000	0.000	0.000	0.000
285	A	408	ARG	1	0.772	0.855	36.279	7.611	7.611	0.000	0.000	0.000	0.000
286	A	409	ASP	-1	-0.737	-0.825	34.669	-8.802	-8.802	0.000	0.000	0.000	0.000
287	A	410	VAL	0	0.050	0.028	30.459	-0.311	-0.311	0.000	0.000	0.000	0.000
288	A	411	GLN	0	0.037	0.037	31.394	-0.294	-0.294	0.000	0.000	0.000	0.000
289	A	412	TYR	0	-0.059	-0.048	32.643	-0.222	-0.222	0.000	0.000	0.000	0.000
290	A	413	LEU	0	0.029	0.016	29.140	-0.228	-0.228	0.000	0.000	0.000	0.000
291	A	414	SER	0	-0.003	0.006	27.894	-0.610	-0.610	0.000	0.000	0.000	0.000
292	A	415	ILE	0	-0.020	-0.001	28.215	-0.335	-0.335	0.000	0.000	0.000	0.000
293	A	416	LEU	0	-0.010	-0.005	29.821	-0.182	-0.182	0.000	0.000	0.000	0.000
294	A	417	SER	0	-0.045	-0.044	24.889	-0.348	-0.348	0.000	0.000	0.000	0.000
295	A	418	ALA	0	-0.006	0.025	24.387	-0.585	-0.585	0.000	0.000	0.000	0.000
296	A	419	VAL	0	-0.016	-0.001	19.992	0.322	0.322	0.000	0.000	0.000	0.000
297	A	420	GLY	0	0.052	0.029	23.077	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	421	LEU	0	-0.051	-0.033	21.212	-0.535	-0.535	0.000	0.000	0.000	0.000
299	A	422	GLU	-1	-0.793	-0.895	24.673	-10.255	-10.255	0.000	0.000	0.000	0.000
300	A	423	LYS	1	0.804	0.903	18.806	16.109	16.109	0.000	0.000	0.000	0.000
301	A	424	ASN	0	-0.068	-0.040	22.858	-0.254	-0.254	0.000	0.000	0.000	0.000
302	A	425	ALA	0	0.067	0.018	26.170	0.320	0.320	0.000	0.000	0.000	0.000
303	A	426	ASP	-1	-0.839	-0.894	27.870	-10.987	-10.987	0.000	0.000	0.000	0.000
304	A	427	GLY	0	-0.020	-0.010	29.831	0.161	0.161	0.000	0.000	0.000	0.000
305	A	428	ASP	-1	-0.865	-0.898	30.747	-8.418	-8.418	0.000	0.000	0.000	0.000
306	A	429	TRP	0	0.000	-0.002	27.211	0.067	0.067	0.000	0.000	0.000	0.000
307	A	430	ARG	1	0.797	0.886	33.319	8.558	8.558	0.000	0.000	0.000	0.000
308	A	431	ASP	-1	-0.871	-0.947	35.365	-8.802	-8.802	0.000	0.000	0.000	0.000
309	A	432	SER	0	-0.008	-0.024	35.132	0.094	0.094	0.000	0.000	0.000	0.000
310	A	433	ALA	0	0.003	0.001	37.659	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	434	MET	0	-0.033	0.005	34.159	0.107	0.107	0.000	0.000	0.000	0.000
312	A	435	GLY	0	-0.032	-0.014	33.483	-0.294	-0.294	0.000	0.000	0.000	0.000
313	A	436	LYS	1	0.753	0.879	27.365	11.051	11.051	0.000	0.000	0.000	0.000
314	A	437	LYS	1	0.851	0.933	31.527	9.920	9.920	0.000	0.000	0.000	0.000
315	A	438	TYR	0	-0.030	-0.030	31.636	-0.152	-0.152	0.000	0.000	0.000	0.000
316	A	439	SER	0	-0.025	-0.027	30.328	0.102	0.102	0.000	0.000	0.000	0.000
317	A	440	HIS	0	0.022	0.005	32.443	0.174	0.174	0.000	0.000	0.000	0.000
318	A	441	ARG	1	0.843	0.920	28.807	10.440	10.440	0.000	0.000	0.000	0.000
319	A	442	TYR	0	-0.037	-0.047	25.073	-0.452	-0.452	0.000	0.000	0.000	0.000
320	A	443	GLY	0	0.066	0.053	27.853	-0.337	-0.337	0.000	0.000	0.000	0.000
321	A	444	PHE	0	-0.005	-0.025	29.756	0.064	0.064	0.000	0.000	0.000	0.000
322	A	445	GLY	0	-0.017	-0.010	25.687	-0.159	-0.159	0.000	0.000	0.000	0.000
323	A	446	LYS	1	0.817	0.898	16.452	18.284	18.284	0.000	0.000	0.000	0.000
324	A	447	ILE	0	0.012	-0.001	21.690	0.028	0.028	0.000	0.000	0.000	0.000
325	A	448	ASP	-1	-0.808	-0.868	18.360	-18.135	-18.135	0.000	0.000	0.000	0.000
326	A	449	ALA	0	0.063	0.018	18.644	0.776	0.776	0.000	0.000	0.000	0.000
327	A	450	HIS	0	0.010	0.009	16.993	0.767	0.767	0.000	0.000	0.000	0.000
328	A	451	LYS	1	0.870	0.911	17.817	17.413	17.413	0.000	0.000	0.000	0.000
329	A	452	LEU	0	0.002	0.014	21.918	0.678	0.678	0.000	0.000	0.000	0.000
330	A	453	ILE	0	0.013	0.012	21.999	0.596	0.596	0.000	0.000	0.000	0.000
331	A	454	GLU	-1	-0.884	-0.914	21.520	-13.183	-13.183	0.000	0.000	0.000	0.000
332	A	455	MET	0	-0.027	-0.013	23.718	0.596	0.596	0.000	0.000	0.000	0.000
333	A	456	SER	0	-0.037	-0.034	26.413	0.527	0.527	0.000	0.000	0.000	0.000
334	A	457	LYS	1	0.843	0.908	21.733	13.758	13.758	0.000	0.000	0.000	0.000
335	A	458	THR	0	-0.083	-0.044	28.456	0.300	0.300	0.000	0.000	0.000	0.000
336	A	459	TRP	0	-0.056	-0.026	31.183	0.124	0.124	0.000	0.000	0.000	0.000
337	A	460	GLU	-1	-0.959	-0.972	32.986	-7.885	-7.885	0.000	0.000	0.000	0.000
338	A	461	ASN	0	-0.041	-0.041	36.436	-0.199	-0.199	0.000	0.000	0.000	0.000
339	A	462	VAL	0	-0.039	-0.007	38.229	0.213	0.213	0.000	0.000	0.000	0.000
340	A	463	ASN	0	-0.034	-0.021	40.561	0.020	0.020	0.000	0.000	0.000	0.000
341	A	464	ALA	0	0.030	0.016	43.804	-0.146	-0.146	0.000	0.000	0.000	0.000
342	A	465	GLN	0	-0.005	0.008	44.208	-0.097	-0.097	0.000	0.000	0.000	0.000
343	A	466	THR	0	0.039	0.028	46.055	0.149	0.149	0.000	0.000	0.000	0.000
344	A	467	TRP	0	-0.003	-0.021	47.862	-0.223	-0.223	0.000	0.000	0.000	0.000
345	A	468	PHE	0	0.005	0.014	50.103	0.164	0.164	0.000	0.000	0.000	0.000
346	A	469	TYR	0	-0.041	-0.031	50.364	-0.021	-0.021	0.000	0.000	0.000	0.000
347	A	470	LEU	0	0.051	0.041	53.216	0.131	0.131	0.000	0.000	0.000	0.000
348	A	471	PRO	0	-0.008	-0.011	56.306	-0.011	-0.011	0.000	0.000	0.000	0.000
349	A	472	THR	0	-0.003	-0.009	57.940	-0.107	-0.107	0.000	0.000	0.000	0.000
350	A	473	LEU	0	-0.015	0.010	57.917	0.130	0.130	0.000	0.000	0.000	0.000
351	A	474	TYR	0	0.026	-0.017	59.151	-0.070	-0.070	0.000	0.000	0.000	0.000
352	A	475	VAL	0	-0.047	-0.010	57.809	0.073	0.073	0.000	0.000	0.000	0.000
353	A	476	SER	0	-0.024	-0.018	61.105	0.085	0.085	0.000	0.000	0.000	0.000
354	A	477	GLN	0	-0.025	0.008	60.073	0.029	0.029	0.000	0.000	0.000	0.000
355	A	478	SER	0	-0.021	-0.041	60.805	-0.055	-0.055	0.000	0.000	0.000	0.000
356	A	479	THR	0	-0.023	-0.048	57.549	0.034	0.034	0.000	0.000	0.000	0.000
357	A	480	ASN	0	-0.014	-0.011	58.707	-0.013	-0.013	0.000	0.000	0.000	0.000
358	A	481	SER	0	-0.007	0.005	58.704	-0.033	-0.033	0.000	0.000	0.000	0.000
359	A	482	THR	0	0.000	-0.029	53.326	-0.040	-0.040	0.000	0.000	0.000	0.000
360	A	483	GLU	-1	-0.948	-0.962	54.399	-5.799	-5.799	0.000	0.000	0.000	0.000
361	A	484	GLU	-1	-0.950	-0.935	56.806	-5.254	-5.254	0.000	0.000	0.000	0.000
362	A	485	THR	0	-0.049	-0.036	53.077	-0.128	-0.128	0.000	0.000	0.000	0.000
363	A	486	LEU	0	0.018	0.019	55.317	0.088	0.088	0.000	0.000	0.000	0.000
364	A	487	GLU	-1	-0.837	-0.910	54.228	-6.065	-6.065	0.000	0.000	0.000	0.000
365	A	488	SER	0	-0.034	-0.008	54.956	0.123	0.123	0.000	0.000	0.000	0.000
366	A	489	VAL	0	0.015	-0.005	54.746	-0.137	-0.137	0.000	0.000	0.000	0.000
367	A	490	ILE	0	-0.015	-0.002	54.904	0.122	0.122	0.000	0.000	0.000	0.000
368	A	491	THR	0	-0.024	-0.022	54.846	-0.077	-0.077	0.000	0.000	0.000	0.000
369	A	492	ILE	0	-0.039	-0.004	51.494	0.087	0.087	0.000	0.000	0.000	0.000
370	A	493	SER	0	-0.022	-0.021	55.049	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	494	GLU	-1	-0.826	-0.925	53.152	-6.010	-6.010	0.000	0.000	0.000	0.000
372	A	495	LYS	1	0.820	0.898	55.174	5.252	5.252	0.000	0.000	0.000	0.000
373	A	496	SER	0	-0.017	-0.005	56.537	0.026	0.026	0.000	0.000	0.000	0.000
374	A	497	LEU	0	-0.009	0.012	50.722	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	498	GLN	0	-0.025	-0.027	53.953	0.067	0.067	0.000	0.000	0.000	0.000
376	A	499	ASP	-1	-0.850	-0.909	55.518	-5.356	-5.356	0.000	0.000	0.000	0.000
377	A	500	ALA	0	-0.036	-0.010	54.814	0.045	0.045	0.000	0.000	0.000	0.000
378	A	501	ASN	0	0.003	-0.006	52.155	-0.131	-0.131	0.000	0.000	0.000	0.000
379	A	502	PHE	0	0.045	0.019	46.977	-0.152	-0.152	0.000	0.000	0.000	0.000
380	A	503	LYS	1	0.821	0.898	43.167	7.465	7.465	0.000	0.000	0.000	0.000
381	A	504	ARG	1	0.837	0.895	39.152	7.949	7.949	0.000	0.000	0.000	0.000
382	A	505	ILE	0	-0.019	0.001	42.586	0.030	0.030	0.000	0.000	0.000	0.000
383	A	506	GLU	-1	-0.780	-0.818	40.306	-7.986	-7.986	0.000	0.000	0.000	0.000
384	A	507	HIS	0	0.056	0.007	38.467	0.043	0.043	0.000	0.000	0.000	0.000
385	A	508	VAL	0	-0.046	-0.016	42.035	0.222	0.222	0.000	0.000	0.000	0.000
386	A	509	THR	0	0.003	-0.011	43.931	-0.088	-0.088	0.000	0.000	0.000	0.000
387	A	510	VAL	0	0.010	-0.003	46.442	0.161	0.161	0.000	0.000	0.000	0.000
388	A	511	THR	0	-0.040	0.000	48.849	-0.092	-0.092	0.000	0.000	0.000	0.000
389	A	512	VAL	0	-0.027	-0.024	50.903	0.103	0.103	0.000	0.000	0.000	0.000
390	A	513	ASP	-1	-0.824	-0.895	53.331	-5.587	-5.587	0.000	0.000	0.000	0.000
391	A	514	ILE	0	-0.013	-0.018	52.250	0.056	0.056	0.000	0.000	0.000	0.000
392	A	515	ASP	-1	-0.779	-0.848	55.543	-5.524	-5.524	0.000	0.000	0.000	0.000
393	A	516	THR	0	0.003	-0.028	53.110	-0.067	-0.067	0.000	0.000	0.000	0.000
394	A	517	GLU	-1	-0.876	-0.924	56.377	-5.373	-5.373	0.000	0.000	0.000	0.000
395	A	518	ILE	0	-0.046	-0.037	51.875	-0.023	-0.023	0.000	0.000	0.000	0.000
396	A	519	ARG	1	0.867	0.929	49.179	6.412	6.412	0.000	0.000	0.000	0.000
397	A	520	GLY	0	0.007	0.020	47.538	-0.075	-0.075	0.000	0.000	0.000	0.000
398	A	521	THR	0	-0.037	-0.007	47.429	-0.099	-0.099	0.000	0.000	0.000	0.000
399	A	522	THR	0	0.032	0.013	49.043	0.192	0.192	0.000	0.000	0.000	0.000
400	A	523	THR	0	-0.078	-0.029	45.708	-0.152	-0.152	0.000	0.000	0.000	0.000
401	A	524	VAL	0	0.010	-0.004	46.769	0.184	0.184	0.000	0.000	0.000	0.000
402	A	525	ASP	-1	-0.844	-0.909	45.181	-7.232	-7.232	0.000	0.000	0.000	0.000
403	A	526	LEU	0	-0.004	-0.010	45.538	0.207	0.207	0.000	0.000	0.000	0.000
404	A	527	ILE	0	-0.059	-0.030	45.231	-0.178	-0.178	0.000	0.000	0.000	0.000
405	A	528	SER	0	0.006	-0.022	44.946	0.174	0.174	0.000	0.000	0.000	0.000
406	A	529	PRO	0	0.009	0.009	47.163	0.016	0.016	0.000	0.000	0.000	0.000
407	A	530	ALA	0	-0.036	-0.011	44.436	0.064	0.064	0.000	0.000	0.000	0.000
408	A	531	GLY	0	-0.032	-0.015	44.931	-0.093	-0.093	0.000	0.000	0.000	0.000
409	A	532	ILE	0	-0.034	0.006	40.088	-0.105	-0.105	0.000	0.000	0.000	0.000
410	A	533	ILE	0	-0.023	-0.018	40.989	0.176	0.176	0.000	0.000	0.000	0.000
411	A	534	SER	0	0.015	0.003	40.571	-0.344	-0.344	0.000	0.000	0.000	0.000
412	A	535	ASN	0	-0.033	-0.033	40.479	0.021	0.021	0.000	0.000	0.000	0.000
413	A	536	LEU	0	-0.032	-0.008	41.349	-0.158	-0.158	0.000	0.000	0.000	0.000
414	A	537	GLY	0	0.024	0.019	43.237	-0.072	-0.072	0.000	0.000	0.000	0.000
415	A	538	VAL	0	-0.026	-0.031	40.475	0.011	0.011	0.000	0.000	0.000	0.000
416	A	539	VAL	0	0.017	0.008	43.746	0.070	0.070	0.000	0.000	0.000	0.000
417	A	540	ARG	1	0.799	0.883	42.285	7.164	7.164	0.000	0.000	0.000	0.000
418	A	541	PRO	0	-0.018	-0.026	42.338	0.149	0.149	0.000	0.000	0.000	0.000
419	A	542	ARG	1	0.934	0.984	40.374	7.895	7.895	0.000	0.000	0.000	0.000
420	A	543	ASP	-1	-0.770	-0.846	45.841	-6.578	-6.578	0.000	0.000	0.000	0.000
421	A	544	VAL	0	-0.053	-0.033	47.844	0.075	0.075	0.000	0.000	0.000	0.000
422	A	545	SER	0	-0.003	0.013	51.001	0.161	0.161	0.000	0.000	0.000	0.000
423	A	546	SER	0	0.018	0.002	52.847	-0.048	-0.048	0.000	0.000	0.000	0.000
424	A	547	GLU	-1	-0.962	-0.977	53.765	-5.957	-5.957	0.000	0.000	0.000	0.000
425	A	548	GLY	0	-0.021	0.006	53.499	0.028	0.028	0.000	0.000	0.000	0.000
426	A	549	PHE	0	-0.035	-0.040	47.466	-0.141	-0.141	0.000	0.000	0.000	0.000
427	A	550	LYS	1	0.845	0.908	52.582	5.612	5.612	0.000	0.000	0.000	0.000
428	A	551	ASP	-1	-0.902	-0.951	53.863	-5.764	-5.764	0.000	0.000	0.000	0.000
429	A	552	TRP	0	-0.021	-0.003	44.457	-0.011	-0.011	0.000	0.000	0.000	0.000
430	A	553	THR	0	-0.053	-0.043	46.599	0.051	0.051	0.000	0.000	0.000	0.000
431	A	554	PHE	0	0.013	0.022	44.378	-0.109	-0.109	0.000	0.000	0.000	0.000
432	A	555	MET	0	-0.028	-0.007	38.197	0.104	0.104	0.000	0.000	0.000	0.000
433	A	556	SER	0	-0.029	-0.036	39.926	-0.181	-0.181	0.000	0.000	0.000	0.000
434	A	557	VAL	0	0.070	0.027	34.928	0.146	0.146	0.000	0.000	0.000	0.000
435	A	558	ALA	0	-0.005	0.005	37.022	-0.115	-0.115	0.000	0.000	0.000	0.000
436	A	559	HIS	0	-0.033	-0.014	38.057	0.018	0.018	0.000	0.000	0.000	0.000
437	A	560	TRP	0	0.037	0.011	37.224	0.143	0.143	0.000	0.000	0.000	0.000
438	A	561	GLY	0	-0.010	-0.020	39.042	-0.129	-0.129	0.000	0.000	0.000	0.000
439	A	562	GLU	-1	-0.793	-0.873	40.614	-7.238	-7.238	0.000	0.000	0.000	0.000
440	A	563	ASN	0	0.021	-0.004	43.610	0.050	0.050	0.000	0.000	0.000	0.000
441	A	564	GLY	0	0.064	0.029	46.933	0.112	0.112	0.000	0.000	0.000	0.000
442	A	565	VAL	0	-0.047	-0.013	48.713	0.138	0.138	0.000	0.000	0.000	0.000
443	A	566	GLY	0	0.017	0.006	51.149	-0.065	-0.065	0.000	0.000	0.000	0.000
444	A	567	ASP	-1	-0.882	-0.930	53.436	-5.739	-5.739	0.000	0.000	0.000	0.000
445	A	568	TRP	0	-0.001	-0.011	45.257	-0.173	-0.173	0.000	0.000	0.000	0.000
446	A	569	LYS	1	0.816	0.885	50.538	6.213	6.213	0.000	0.000	0.000	0.000
447	A	570	ILE	0	0.009	0.026	49.978	-0.163	-0.163	0.000	0.000	0.000	0.000
448	A	571	LYS	1	0.893	0.931	49.447	6.545	6.545	0.000	0.000	0.000	0.000
449	A	572	VAL	0	0.026	0.031	50.195	-0.156	-0.156	0.000	0.000	0.000	0.000
450	A	573	LYS	1	0.921	0.961	48.143	6.733	6.733	0.000	0.000	0.000	0.000
451	A	574	THR	0	0.006	0.016	51.562	-0.149	-0.149	0.000	0.000	0.000	0.000
452	A	575	THR	0	-0.006	-0.030	47.928	-0.019	-0.019	0.000	0.000	0.000	0.000
453	A	576	GLU	-1	-0.934	-0.978	51.014	-6.288	-6.288	0.000	0.000	0.000	0.000
454	A	577	ASN	0	0.033	0.038	53.402	0.082	0.082	0.000	0.000	0.000	0.000
455	A	578	GLY	0	-0.056	-0.028	57.093	0.000	0.000	0.000	0.000	0.000	0.000
456	A	579	HIS	1	0.863	0.930	53.025	6.020	6.020	0.000	0.000	0.000	0.000
457	A	580	ARG	1	0.897	0.940	57.055	5.105	5.105	0.000	0.000	0.000	0.000
458	A	581	ILE	0	-0.029	-0.007	54.144	-0.085	-0.085	0.000	0.000	0.000	0.000
459	A	582	ASP	-1	-0.834	-0.892	57.579	-5.190	-5.190	0.000	0.000	0.000	0.000
460	A	583	PHE	0	-0.002	-0.005	54.953	-0.068	-0.068	0.000	0.000	0.000	0.000
461	A	584	HIS	0	-0.013	-0.015	58.110	0.105	0.105	0.000	0.000	0.000	0.000
462	A	585	SER	0	-0.056	-0.040	58.038	0.069	0.069	0.000	0.000	0.000	0.000
463	A	586	TRP	0	0.039	0.016	51.379	-0.163	-0.163	0.000	0.000	0.000	0.000
464	A	587	ARG	1	0.876	0.934	53.859	5.853	5.853	0.000	0.000	0.000	0.000
465	A	588	LEU	0	0.012	0.028	48.941	-0.109	-0.109	0.000	0.000	0.000	0.000
466	A	589	LYS	1	0.882	0.947	49.403	6.417	6.417	0.000	0.000	0.000	0.000
467	A	590	LEU	0	0.028	0.027	47.258	-0.146	-0.146	0.000	0.000	0.000	0.000
468	A	591	PHE	0	0.043	-0.002	44.623	0.188	0.188	0.000	0.000	0.000	0.000
469	A	592	GLY	0	0.059	0.015	43.932	-0.131	-0.131	0.000	0.000	0.000	0.000
470	A	593	GLU	-1	-0.751	-0.822	42.732	-7.570	-7.570	0.000	0.000	0.000	0.000
471	A	594	SER	0	0.024	-0.007	45.117	0.147	0.147	0.000	0.000	0.000	0.000
472	A	595	ILE	0	-0.084	-0.037	47.391	-0.125	-0.125	0.000	0.000	0.000	0.000
473	A	596	ASP	-1	-0.840	-0.904	49.399	-6.141	-6.141	0.000	0.000	0.000	0.000
474	A	597	SER	0	0.043	0.024	46.771	0.013	0.013	0.000	0.000	0.000	0.000
475	A	598	SER	0	-0.101	-0.064	49.312	0.051	0.051	0.000	0.000	0.000	0.000
476	A	599	LYS	1	0.826	0.909	52.567	5.879	5.879	0.000	0.000	0.000	0.000
477	A	600	THR	0	0.018	0.006	49.553	-0.038	-0.038	0.000	0.000	0.000	0.000
478	A	601	GLU	-2	-1.904	-1.930	52.684	-11.989	-11.989	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:122:LEU)