FMO DATABASE

FMODB ID: VZZL1

Calculation Name: 1QWO-A-Xray547

Preferred Name:

Target Type:

Ligand Name: n1-phosphonohistidine | 2-acetamido-2-deoxy-beta-d-glucopyranose

Ligand 3-letter code: NEP | NAG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1QWO

Chain ID: A

ChEMBL ID:

UniProt ID: O00092

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	430
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7997578.111041
FMO2-HF: Nuclear repulsion	7829021.835108
FMO2-HF: Total energy	-168556.275933
FMO2-MP2: Total energy	-169047.404992

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-32.198	-13.656	11.676	-12.439	-17.781	-0.055

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.792 / q_NPA : 0.913

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	10	THR	0	-0.063	-0.025	3.411	-3.806	-1.683	-0.006	-1.117	-1.000	-0.002
8	A	15	TYR	0	-0.045	-0.059	2.562	-20.784	-12.956	5.036	-5.083	-7.782	-0.043
11	A	19	PRO	0	0.074	0.053	2.532	-5.859	-1.448	1.150	-2.523	-3.039	0.027
12	A	20	ALA	0	-0.024	-0.016	5.030	0.267	0.396	-0.002	-0.012	-0.115	0.000
14	A	22	SER	0	0.053	0.014	4.092	2.298	2.700	-0.002	-0.198	-0.202	0.000
15	A	23	HIS	1	0.829	0.937	3.621	36.899	37.086	-0.002	0.005	-0.190	0.000
24	A	32	PHE	0	-0.045	-0.022	5.216	-5.841	-5.884	-0.002	-0.010	0.055	0.000
100	A	108	PHE	0	-0.001	0.011	4.515	-1.513	-1.360	-0.002	-0.014	-0.137	0.000
242	A	251	ASP	-1	-0.810	-0.890	3.365	-58.641	-58.016	0.003	-0.136	-0.492	-0.001
243	A	252	ALA	0	-0.005	-0.003	2.769	-21.213	-18.586	0.316	-1.582	-1.360	-0.018
244	A	253	SER	0	-0.058	-0.050	2.642	-5.767	-4.782	5.114	-3.524	-2.576	-0.013
245	A	254	GLN	0	-0.007	0.010	3.720	6.744	5.859	0.073	1.755	-0.943	-0.005
4	A	11	VAL	0	0.047	0.021	6.012	2.244	2.244	0.000	0.000	0.000	0.000
5	A	12	ASP	-1	-0.882	-0.939	9.773	-23.779	-23.779	0.000	0.000	0.000	0.000
6	A	13	LEU	0	0.039	0.010	5.834	1.692	1.692	0.000	0.000	0.000	0.000
7	A	14	GLY	0	0.052	0.056	5.829	0.249	0.249	0.000	0.000	0.000	0.000
13	A	21	THR	0	-0.015	-0.007	7.386	1.736	1.736	0.000	0.000	0.000	0.000
16	A	24	LEU	0	-0.075	-0.023	8.555	2.071	2.071	0.000	0.000	0.000	0.000
17	A	25	TRP	0	0.053	-0.002	7.056	-0.117	-0.117	0.000	0.000	0.000	0.000
18	A	26	GLY	0	0.062	0.024	12.935	0.580	0.580	0.000	0.000	0.000	0.000
19	A	27	GLN	0	0.017	0.001	13.538	-1.484	-1.484	0.000	0.000	0.000	0.000
20	A	28	TYR	0	-0.014	-0.004	13.600	0.337	0.337	0.000	0.000	0.000	0.000
21	A	29	SER	0	-0.034	-0.026	9.334	-0.873	-0.873	0.000	0.000	0.000	0.000
22	A	30	PRO	0	0.003	-0.006	6.184	1.440	1.440	0.000	0.000	0.000	0.000
23	A	31	PHE	0	-0.018	0.011	8.343	0.341	0.341	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.058	-0.051	6.843	3.799	3.799	0.000	0.000	0.000	0.000
26	A	34	LEU	0	0.010	-0.005	8.530	-0.528	-0.528	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.761	-0.815	11.392	-15.479	-15.479	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.922	-0.980	12.648	-15.967	-15.967	0.000	0.000	0.000	0.000
29	A	37	GLU	-1	-0.949	-0.960	11.873	-16.285	-16.285	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.033	-0.025	14.113	0.390	0.390	0.000	0.000	0.000	0.000
31	A	39	SER	0	0.008	0.000	16.800	0.363	0.363	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.007	0.014	18.733	0.201	0.201	0.000	0.000	0.000	0.000
33	A	41	SER	0	0.007	-0.004	17.661	-0.392	-0.392	0.000	0.000	0.000	0.000
34	A	42	SER	0	0.001	-0.034	16.331	0.788	0.788	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.911	0.967	16.768	16.096	16.096	0.000	0.000	0.000	0.000
36	A	44	LEU	0	0.011	0.011	20.760	0.397	0.397	0.000	0.000	0.000	0.000
37	A	45	PRO	0	0.000	-0.002	24.287	0.103	0.103	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.914	0.936	26.595	9.460	9.460	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.888	-0.939	29.257	-8.948	-8.948	0.000	0.000	0.000	0.000
40	A	48	CYS	0	-0.034	0.003	28.834	0.032	0.032	0.000	0.000	0.000	0.000
41	A	49	ARG	1	0.966	0.974	29.757	9.121	9.121	0.000	0.000	0.000	0.000
42	A	50	ILE	0	0.018	0.019	25.348	0.290	0.290	0.000	0.000	0.000	0.000
43	A	51	THR	0	-0.085	-0.059	29.152	0.115	0.115	0.000	0.000	0.000	0.000
44	A	52	LEU	0	-0.017	0.001	29.209	0.223	0.223	0.000	0.000	0.000	0.000
45	A	53	VAL	0	-0.027	-0.007	23.628	-0.184	-0.184	0.000	0.000	0.000	0.000
46	A	54	GLN	0	-0.010	0.009	25.545	0.602	0.602	0.000	0.000	0.000	0.000
47	A	55	VAL	0	-0.015	-0.012	20.183	-0.395	-0.395	0.000	0.000	0.000	0.000
48	A	56	LEU	0	-0.019	0.013	21.617	0.560	0.560	0.000	0.000	0.000	0.000
49	A	57	SER	0	-0.001	-0.008	18.261	-1.055	-1.055	0.000	0.000	0.000	0.000
50	A	58	ARG	1	0.773	0.873	15.362	19.832	19.832	0.000	0.000	0.000	0.000
51	A	59	HIS	0	0.013	-0.008	16.582	0.323	0.323	0.000	0.000	0.000	0.000
52	A	60	GLY	0	0.035	0.005	13.820	-0.875	-0.875	0.000	0.000	0.000	0.000
53	A	61	ALA	0	-0.051	-0.011	10.521	1.335	1.335	0.000	0.000	0.000	0.000
54	A	62	ARG	1	0.909	0.957	12.515	17.381	17.381	0.000	0.000	0.000	0.000
55	A	63	TYR	0	0.052	0.034	14.941	-0.879	-0.879	0.000	0.000	0.000	0.000
56	A	64	PRO	0	-0.040	-0.009	16.973	0.262	0.262	0.000	0.000	0.000	0.000
57	A	65	THR	0	0.060	0.032	19.568	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	66	SER	0	0.016	-0.004	22.939	0.168	0.168	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.012	-0.005	25.466	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	68	LYS	1	0.907	0.957	21.625	14.041	14.041	0.000	0.000	0.000	0.000
61	A	69	SER	0	0.014	0.006	21.438	0.010	0.010	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.965	0.984	23.092	10.075	10.075	0.000	0.000	0.000	0.000
63	A	71	LYS	1	0.824	0.910	25.394	11.573	11.573	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.029	-0.067	19.317	0.104	0.104	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.984	1.008	23.353	12.060	12.060	0.000	0.000	0.000	0.000
66	A	74	LYS	1	0.942	0.987	25.108	9.989	9.989	0.000	0.000	0.000	0.000
67	A	75	LEU	0	0.004	0.018	23.380	0.236	0.236	0.000	0.000	0.000	0.000
68	A	76	VAL	0	-0.004	-0.006	21.525	0.100	0.100	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.024	-0.028	24.669	0.210	0.210	0.000	0.000	0.000	0.000
70	A	78	ALA	0	0.000	-0.003	28.142	0.314	0.314	0.000	0.000	0.000	0.000
71	A	79	ILE	0	-0.022	-0.018	23.845	0.209	0.209	0.000	0.000	0.000	0.000
72	A	80	GLN	0	-0.093	-0.073	24.134	0.381	0.381	0.000	0.000	0.000	0.000
73	A	81	ALA	0	-0.038	0.000	28.425	0.208	0.208	0.000	0.000	0.000	0.000
74	A	82	ASN	0	-0.023	-0.009	31.120	0.267	0.267	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.048	-0.011	28.443	0.198	0.198	0.000	0.000	0.000	0.000
76	A	84	THR	0	-0.047	-0.042	30.457	0.047	0.047	0.000	0.000	0.000	0.000
77	A	85	ASP	-1	-0.866	-0.942	29.267	-9.524	-9.524	0.000	0.000	0.000	0.000
78	A	86	PHE	0	-0.016	-0.013	24.589	-0.243	-0.243	0.000	0.000	0.000	0.000
79	A	87	LYS	1	0.947	0.986	25.374	8.954	8.954	0.000	0.000	0.000	0.000
80	A	88	GLY	0	0.021	-0.002	22.651	-0.275	-0.275	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.959	0.970	16.264	13.493	13.493	0.000	0.000	0.000	0.000
82	A	90	PHE	0	0.056	0.026	18.595	-0.610	-0.610	0.000	0.000	0.000	0.000
83	A	91	ALA	0	-0.017	0.006	21.114	0.102	0.102	0.000	0.000	0.000	0.000
84	A	92	PHE	0	0.027	0.002	17.169	0.251	0.251	0.000	0.000	0.000	0.000
85	A	93	LEU	0	0.014	0.011	19.879	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	94	LYS	1	0.873	0.958	21.911	11.508	11.508	0.000	0.000	0.000	0.000
87	A	95	THR	0	0.017	-0.003	21.472	0.391	0.391	0.000	0.000	0.000	0.000
88	A	96	TYR	0	-0.092	-0.049	16.269	0.058	0.058	0.000	0.000	0.000	0.000
89	A	97	ASN	0	0.046	0.022	20.719	0.777	0.777	0.000	0.000	0.000	0.000
90	A	98	TYR	0	-0.005	-0.031	20.259	-0.809	-0.809	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.015	-0.019	18.372	0.251	0.251	0.000	0.000	0.000	0.000
92	A	100	LEU	0	-0.038	0.000	15.416	-0.299	-0.299	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.068	0.038	18.401	0.855	0.855	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.015	-0.020	20.331	0.097	0.097	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.760	-0.861	21.233	-13.357	-13.357	0.000	0.000	0.000	0.000
96	A	104	ASP	-1	-0.850	-0.909	19.134	-15.225	-15.225	0.000	0.000	0.000	0.000
97	A	105	LEU	0	-0.041	-0.030	15.153	-0.670	-0.670	0.000	0.000	0.000	0.000
98	A	106	THR	0	-0.044	-0.028	10.710	0.480	0.480	0.000	0.000	0.000	0.000
99	A	107	PRO	0	0.053	0.012	11.240	-0.951	-0.951	0.000	0.000	0.000	0.000
101	A	109	GLY	0	-0.020	-0.017	8.817	-1.654	-1.654	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.864	-0.950	11.483	-19.840	-19.840	0.000	0.000	0.000	0.000
103	A	111	GLN	0	0.011	0.001	7.528	2.316	2.316	0.000	0.000	0.000	0.000
104	A	112	GLN	0	-0.019	-0.028	8.566	1.888	1.888	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.061	-0.015	10.239	0.942	0.942	0.000	0.000	0.000	0.000
106	A	114	VAL	0	0.032	0.036	11.922	1.302	1.302	0.000	0.000	0.000	0.000
107	A	115	ASN	0	-0.017	-0.026	7.048	3.715	3.715	0.000	0.000	0.000	0.000
108	A	116	SER	0	-0.021	-0.007	11.534	1.308	1.308	0.000	0.000	0.000	0.000
109	A	117	GLY	0	0.042	0.027	14.479	1.250	1.250	0.000	0.000	0.000	0.000
110	A	118	ILE	0	-0.039	-0.015	12.547	1.291	1.291	0.000	0.000	0.000	0.000
111	A	119	LYS	1	0.804	0.896	11.549	25.354	25.354	0.000	0.000	0.000	0.000
112	A	120	PHE	0	-0.021	-0.004	15.683	1.278	1.278	0.000	0.000	0.000	0.000
113	A	121	TYR	0	-0.019	-0.037	19.038	1.191	1.191	0.000	0.000	0.000	0.000
114	A	122	GLN	0	-0.032	-0.033	14.872	0.225	0.225	0.000	0.000	0.000	0.000
115	A	123	ARG	1	0.787	0.876	17.531	16.668	16.668	0.000	0.000	0.000	0.000
116	A	124	TYR	0	-0.014	-0.032	20.235	0.624	0.624	0.000	0.000	0.000	0.000
117	A	125	LYS	1	0.959	0.997	22.069	14.659	14.659	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.054	-0.039	24.437	0.399	0.399	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.013	0.021	27.522	0.441	0.441	0.000	0.000	0.000	0.000
120	A	128	ALA	0	0.058	0.022	24.487	0.272	0.272	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.790	0.865	26.081	12.042	12.042	0.000	0.000	0.000	0.000
122	A	130	SER	0	-0.026	-0.016	27.958	0.338	0.338	0.000	0.000	0.000	0.000
123	A	131	VAL	0	0.015	0.006	29.236	0.289	0.289	0.000	0.000	0.000	0.000
124	A	132	VAL	0	-0.004	0.003	28.571	-0.466	-0.466	0.000	0.000	0.000	0.000
125	A	133	PRO	0	-0.034	-0.023	25.284	0.292	0.292	0.000	0.000	0.000	0.000
126	A	134	PHE	0	0.019	0.019	28.376	-0.037	-0.037	0.000	0.000	0.000	0.000
127	A	135	ILE	0	-0.019	-0.012	23.978	-0.300	-0.300	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.756	0.826	27.358	11.242	11.242	0.000	0.000	0.000	0.000
129	A	137	ALA	0	0.007	0.001	25.368	-0.650	-0.650	0.000	0.000	0.000	0.000
130	A	138	SER	0	0.020	-0.015	26.142	0.740	0.740	0.000	0.000	0.000	0.000
131	A	139	GLY	0	-0.012	0.003	26.648	-0.419	-0.419	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.009	-0.005	24.382	-0.095	-0.095	0.000	0.000	0.000	0.000
133	A	141	ASP	-1	-0.833	-0.919	24.195	-12.871	-12.871	0.000	0.000	0.000	0.000
134	A	142	ARG	1	0.803	0.886	19.118	14.318	14.318	0.000	0.000	0.000	0.000
135	A	143	VAL	0	-0.044	-0.013	19.597	-1.165	-1.165	0.000	0.000	0.000	0.000
136	A	144	ILE	0	0.034	0.016	21.879	-0.371	-0.371	0.000	0.000	0.000	0.000
137	A	145	ALA	0	0.072	0.039	19.702	-0.282	-0.282	0.000	0.000	0.000	0.000
138	A	146	SER	0	-0.052	-0.043	17.587	-1.450	-1.450	0.000	0.000	0.000	0.000
139	A	147	GLY	0	0.051	0.018	18.425	-0.649	-0.649	0.000	0.000	0.000	0.000
140	A	148	GLU	-1	-0.928	-0.970	20.823	-14.244	-14.244	0.000	0.000	0.000	0.000
141	A	149	LYS	1	0.826	0.913	15.231	19.078	19.078	0.000	0.000	0.000	0.000
142	A	150	PHE	0	0.011	0.012	16.687	-0.676	-0.676	0.000	0.000	0.000	0.000
143	A	151	ILE	0	-0.006	-0.003	18.130	0.092	0.092	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.839	-0.910	17.083	-18.244	-18.244	0.000	0.000	0.000	0.000
145	A	153	GLY	0	-0.012	-0.006	16.036	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	154	PHE	0	-0.025	-0.019	16.650	0.396	0.396	0.000	0.000	0.000	0.000
147	A	155	GLN	0	-0.003	-0.028	19.873	0.520	0.520	0.000	0.000	0.000	0.000
148	A	156	GLN	0	-0.015	0.004	14.451	-0.241	-0.241	0.000	0.000	0.000	0.000
149	A	157	ALA	0	-0.004	-0.008	17.334	0.306	0.306	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.839	0.931	18.980	12.961	12.961	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.048	-0.018	21.990	0.756	0.756	0.000	0.000	0.000	0.000
152	A	160	ALA	0	0.008	0.011	19.360	0.437	0.437	0.000	0.000	0.000	0.000
153	A	161	ASP	-1	-0.724	-0.800	21.299	-12.890	-12.890	0.000	0.000	0.000	0.000
154	A	162	PRO	0	0.018	0.000	23.551	0.486	0.486	0.000	0.000	0.000	0.000
155	A	163	GLY	0	-0.031	-0.019	26.840	0.459	0.459	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.040	-0.009	26.214	0.212	0.212	0.000	0.000	0.000	0.000
157	A	165	THR	0	-0.029	-0.017	28.283	0.090	0.090	0.000	0.000	0.000	0.000
158	A	167	ASN	0	0.008	0.009	30.843	0.156	0.156	0.000	0.000	0.000	0.000
159	A	168	ARG	1	0.859	0.906	26.052	11.520	11.520	0.000	0.000	0.000	0.000
160	A	169	ALA	0	0.018	0.028	28.293	-0.243	-0.243	0.000	0.000	0.000	0.000
161	A	170	ALA	0	0.015	0.003	26.103	-0.278	-0.278	0.000	0.000	0.000	0.000
162	A	171	PRO	0	-0.023	-0.003	24.867	0.397	0.397	0.000	0.000	0.000	0.000
163	A	172	ALA	0	0.050	0.018	26.323	-0.403	-0.403	0.000	0.000	0.000	0.000
164	A	173	ILE	0	-0.015	-0.015	23.853	0.072	0.072	0.000	0.000	0.000	0.000
165	A	174	SER	0	-0.052	-0.014	28.006	0.397	0.397	0.000	0.000	0.000	0.000
166	A	175	VAL	0	-0.027	-0.016	30.765	0.427	0.427	0.000	0.000	0.000	0.000
167	A	176	ILE	0	0.019	0.019	28.642	-0.462	-0.462	0.000	0.000	0.000	0.000
168	A	177	ILE	0	-0.015	-0.008	30.516	0.462	0.462	0.000	0.000	0.000	0.000
169	A	178	PRO	0	-0.006	-0.011	31.197	-0.321	-0.321	0.000	0.000	0.000	0.000
170	A	179	GLU	-1	-0.750	-0.823	27.413	-12.220	-12.220	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.009	-0.017	32.169	0.149	0.149	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.914	-0.946	35.452	-8.459	-8.459	0.000	0.000	0.000	0.000
173	A	182	THR	0	-0.021	-0.012	37.393	0.162	0.162	0.000	0.000	0.000	0.000
174	A	183	PHE	0	-0.051	-0.033	35.952	0.192	0.192	0.000	0.000	0.000	0.000
175	A	184	ASN	0	-0.023	-0.011	36.358	-0.201	-0.201	0.000	0.000	0.000	0.000
176	A	185	ASN	0	0.032	-0.007	30.146	-0.123	-0.123	0.000	0.000	0.000	0.000
177	A	186	THR	0	-0.026	-0.023	31.509	-0.085	-0.085	0.000	0.000	0.000	0.000
178	A	187	LEU	0	-0.046	-0.024	26.706	-0.347	-0.347	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.904	-0.953	27.092	-12.209	-12.209	0.000	0.000	0.000	0.000
180	A	189	HIS	1	0.785	0.888	28.347	11.088	11.088	0.000	0.000	0.000	0.000
181	A	190	GLY	0	0.064	0.017	31.571	-0.151	-0.151	0.000	0.000	0.000	0.000
182	A	191	VAL	0	-0.006	0.002	34.614	0.178	0.178	0.000	0.000	0.000	0.000
183	A	192	CYS	0	-0.105	-0.020	36.204	0.102	0.102	0.000	0.000	0.000	0.000
184	A	193	THR	0	0.071	0.023	37.611	-0.185	-0.185	0.000	0.000	0.000	0.000
185	A	194	LYS	1	0.877	0.948	39.305	7.359	7.359	0.000	0.000	0.000	0.000
186	A	195	PHE	0	-0.049	-0.029	30.173	-0.117	-0.117	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.777	-0.867	32.962	-10.095	-10.095	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.001	0.011	35.263	-0.064	-0.064	0.000	0.000	0.000	0.000
189	A	198	SER	0	-0.037	-0.007	33.818	0.058	0.058	0.000	0.000	0.000	0.000
190	A	199	GLN	0	0.009	-0.009	33.612	-0.329	-0.329	0.000	0.000	0.000	0.000
191	A	200	LEU	0	-0.022	0.006	32.238	-0.186	-0.186	0.000	0.000	0.000	0.000
192	A	201	GLY	0	0.032	0.005	28.915	-0.111	-0.111	0.000	0.000	0.000	0.000
193	A	202	ASP	-1	-0.896	-0.948	28.447	-10.956	-10.956	0.000	0.000	0.000	0.000
194	A	203	GLU	-1	-0.933	-0.970	29.787	-8.604	-8.604	0.000	0.000	0.000	0.000
195	A	204	VAL	0	-0.059	-0.034	28.160	0.072	0.072	0.000	0.000	0.000	0.000
196	A	205	ALA	0	0.017	0.012	25.784	-0.146	-0.146	0.000	0.000	0.000	0.000
197	A	206	ALA	0	-0.001	0.010	27.206	-0.181	-0.181	0.000	0.000	0.000	0.000
198	A	207	ASN	0	0.008	-0.005	29.536	0.063	0.063	0.000	0.000	0.000	0.000
199	A	208	PHE	0	-0.011	-0.006	22.978	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	209	THR	0	-0.045	-0.052	24.941	-0.287	-0.287	0.000	0.000	0.000	0.000
201	A	210	ALA	0	-0.003	0.006	26.725	-0.061	-0.061	0.000	0.000	0.000	0.000
202	A	211	LEU	0	-0.040	-0.001	28.054	0.225	0.225	0.000	0.000	0.000	0.000
203	A	212	PHE	0	-0.085	-0.058	21.309	-0.126	-0.126	0.000	0.000	0.000	0.000
204	A	213	ALA	0	0.009	0.014	24.900	-0.229	-0.229	0.000	0.000	0.000	0.000
205	A	214	PRO	0	0.036	0.013	25.928	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.877	-0.931	26.071	-9.768	-9.768	0.000	0.000	0.000	0.000
207	A	216	ILE	0	-0.067	-0.037	20.863	-0.135	-0.135	0.000	0.000	0.000	0.000
208	A	217	ARG	1	0.836	0.910	24.243	9.487	9.487	0.000	0.000	0.000	0.000
209	A	218	ALA	0	0.031	0.025	26.918	0.045	0.045	0.000	0.000	0.000	0.000
210	A	219	ARG	1	0.738	0.821	19.675	12.433	12.433	0.000	0.000	0.000	0.000
211	A	220	ALA	0	0.024	0.011	23.520	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	221	GLU	-1	-0.791	-0.910	24.983	-9.300	-9.300	0.000	0.000	0.000	0.000
213	A	222	LYS	1	0.920	0.968	28.212	9.558	9.558	0.000	0.000	0.000	0.000
214	A	223	HIS	0	-0.157	-0.101	24.691	0.144	0.144	0.000	0.000	0.000	0.000
215	A	224	LEU	0	0.005	0.022	23.745	-0.249	-0.249	0.000	0.000	0.000	0.000
216	A	225	PRO	0	0.009	0.014	27.758	0.166	0.166	0.000	0.000	0.000	0.000
217	A	226	GLY	0	0.073	0.043	31.563	0.058	0.058	0.000	0.000	0.000	0.000
218	A	227	VAL	0	-0.029	-0.009	27.784	0.039	0.039	0.000	0.000	0.000	0.000
219	A	228	THR	0	-0.050	-0.022	31.053	0.242	0.242	0.000	0.000	0.000	0.000
220	A	229	LEU	0	-0.054	-0.020	25.633	-0.210	-0.210	0.000	0.000	0.000	0.000
221	A	230	THR	0	0.001	-0.022	29.211	0.183	0.183	0.000	0.000	0.000	0.000
222	A	231	ASP	-1	-0.772	-0.892	27.554	-10.068	-10.068	0.000	0.000	0.000	0.000
223	A	232	GLU	-1	-0.804	-0.893	25.884	-10.980	-10.980	0.000	0.000	0.000	0.000
224	A	233	ASP	-1	-0.796	-0.882	24.877	-11.141	-11.141	0.000	0.000	0.000	0.000
225	A	234	VAL	0	-0.009	0.002	22.110	-0.595	-0.595	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.049	0.018	21.120	-0.731	-0.731	0.000	0.000	0.000	0.000
227	A	236	SER	0	-0.060	-0.033	20.124	-0.752	-0.752	0.000	0.000	0.000	0.000
228	A	237	LEU	0	-0.015	-0.015	19.429	-0.695	-0.695	0.000	0.000	0.000	0.000
229	A	238	MET	0	-0.061	-0.022	16.531	-0.634	-0.634	0.000	0.000	0.000	0.000
230	A	239	ASP	-1	-0.719	-0.814	15.366	-16.116	-16.116	0.000	0.000	0.000	0.000
231	A	240	MET	0	0.003	0.016	15.300	-1.280	-1.280	0.000	0.000	0.000	0.000
232	A	241	CYS	0	-0.107	-0.012	10.244	-1.198	-1.198	0.000	0.000	0.000	0.000
233	A	242	SER	0	-0.003	0.010	10.580	-1.972	-1.972	0.000	0.000	0.000	0.000
234	A	243	PHE	0	0.042	-0.003	11.103	-1.748	-1.748	0.000	0.000	0.000	0.000
235	A	244	ASP	-1	-0.724	-0.806	13.141	-21.290	-21.290	0.000	0.000	0.000	0.000
236	A	245	THR	0	-0.031	-0.032	6.466	-0.970	-0.970	0.000	0.000	0.000	0.000
237	A	246	VAL	0	-0.039	-0.015	8.086	-2.974	-2.974	0.000	0.000	0.000	0.000
238	A	247	ALA	0	0.012	0.023	9.147	0.211	0.211	0.000	0.000	0.000	0.000
239	A	248	ARG	1	0.789	0.884	9.581	23.428	23.428	0.000	0.000	0.000	0.000
240	A	249	THR	0	-0.007	-0.003	6.662	-1.426	-1.426	0.000	0.000	0.000	0.000
241	A	250	SER	0	0.045	0.018	7.764	-2.104	-2.104	0.000	0.000	0.000	0.000
246	A	255	LEU	0	0.018	-0.001	4.848	0.432	0.432	0.000	0.000	0.000	0.000
247	A	256	SER	0	0.002	-0.023	7.047	2.373	2.373	0.000	0.000	0.000	0.000
248	A	257	PRO	0	-0.025	-0.010	10.794	0.192	0.192	0.000	0.000	0.000	0.000
249	A	258	PHE	0	0.051	-0.004	13.135	0.980	0.980	0.000	0.000	0.000	0.000
250	A	260	GLN	0	-0.009	-0.007	12.163	1.266	1.266	0.000	0.000	0.000	0.000
251	A	261	LEU	0	-0.041	-0.001	13.495	0.900	0.900	0.000	0.000	0.000	0.000
252	A	262	PHE	0	-0.001	0.010	15.488	1.011	1.011	0.000	0.000	0.000	0.000
253	A	263	THR	0	0.017	-0.006	14.768	-0.756	-0.756	0.000	0.000	0.000	0.000
254	A	264	HIS	0	-0.005	-0.023	11.996	0.671	0.671	0.000	0.000	0.000	0.000
255	A	265	ASN	0	0.012	-0.007	14.451	-0.320	-0.320	0.000	0.000	0.000	0.000
256	A	266	GLU	-1	-0.720	-0.812	17.778	-12.524	-12.524	0.000	0.000	0.000	0.000
257	A	267	TRP	0	0.001	0.004	13.258	-0.289	-0.289	0.000	0.000	0.000	0.000
258	A	268	LYS	1	0.924	0.976	15.251	13.841	13.841	0.000	0.000	0.000	0.000
259	A	269	LYS	1	0.986	1.003	16.956	11.503	11.503	0.000	0.000	0.000	0.000
260	A	270	TYR	0	-0.012	-0.028	15.215	-0.139	-0.139	0.000	0.000	0.000	0.000
261	A	271	ASN	0	0.036	0.003	14.385	-0.675	-0.675	0.000	0.000	0.000	0.000
262	A	272	TYR	0	-0.026	-0.008	16.665	-0.168	-0.168	0.000	0.000	0.000	0.000
263	A	273	LEU	0	0.035	0.028	20.063	0.287	0.287	0.000	0.000	0.000	0.000
264	A	274	GLN	0	0.001	0.015	17.145	0.572	0.572	0.000	0.000	0.000	0.000
265	A	275	SER	0	-0.028	-0.026	18.291	0.013	0.013	0.000	0.000	0.000	0.000
266	A	276	LEU	0	0.020	0.027	20.527	0.370	0.370	0.000	0.000	0.000	0.000
267	A	277	GLY	0	0.024	0.017	23.558	0.373	0.373	0.000	0.000	0.000	0.000
268	A	278	LYS	1	0.788	0.889	20.198	14.685	14.685	0.000	0.000	0.000	0.000
269	A	279	TYR	0	0.053	0.032	23.501	0.342	0.342	0.000	0.000	0.000	0.000
270	A	280	TYR	0	-0.007	-0.040	25.412	0.464	0.464	0.000	0.000	0.000	0.000
271	A	281	GLY	0	-0.006	0.016	27.194	0.370	0.370	0.000	0.000	0.000	0.000
272	A	282	TYR	0	-0.001	-0.013	25.515	0.204	0.204	0.000	0.000	0.000	0.000
273	A	283	GLY	0	0.019	0.010	26.229	0.003	0.003	0.000	0.000	0.000	0.000
274	A	284	ALA	0	0.020	-0.001	27.008	0.305	0.305	0.000	0.000	0.000	0.000
275	A	285	GLY	0	-0.001	0.012	28.700	0.314	0.314	0.000	0.000	0.000	0.000
276	A	286	ASN	0	-0.039	-0.037	30.306	0.468	0.468	0.000	0.000	0.000	0.000
277	A	287	PRO	0	-0.001	-0.010	32.123	-0.046	-0.046	0.000	0.000	0.000	0.000
278	A	288	LEU	0	0.033	0.025	34.519	0.148	0.148	0.000	0.000	0.000	0.000
279	A	289	GLY	0	0.007	0.024	30.463	-0.111	-0.111	0.000	0.000	0.000	0.000
280	A	290	PRO	0	-0.011	-0.017	29.937	-0.154	-0.154	0.000	0.000	0.000	0.000
281	A	291	ALA	0	0.026	0.012	31.055	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	292	GLN	0	-0.016	-0.027	30.470	0.072	0.072	0.000	0.000	0.000	0.000
283	A	293	GLY	0	-0.009	-0.005	29.645	-0.161	-0.161	0.000	0.000	0.000	0.000
284	A	294	ILE	0	-0.046	0.006	30.368	-0.101	-0.101	0.000	0.000	0.000	0.000
285	A	295	GLY	0	0.059	0.044	33.684	0.036	0.036	0.000	0.000	0.000	0.000
286	A	296	PHE	0	0.038	-0.003	26.440	-0.037	-0.037	0.000	0.000	0.000	0.000
287	A	297	THR	0	-0.037	-0.019	30.913	-0.134	-0.134	0.000	0.000	0.000	0.000
288	A	298	ASN	0	-0.014	-0.038	31.820	0.051	0.051	0.000	0.000	0.000	0.000
289	A	299	GLU	-1	-0.783	-0.844	32.375	-9.996	-9.996	0.000	0.000	0.000	0.000
290	A	300	LEU	0	0.009	0.003	27.754	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	301	ILE	0	0.007	-0.003	31.710	0.102	0.102	0.000	0.000	0.000	0.000
292	A	302	ALA	0	0.013	0.037	34.742	0.150	0.150	0.000	0.000	0.000	0.000
293	A	303	ARG	1	0.795	0.882	29.676	10.803	10.803	0.000	0.000	0.000	0.000
294	A	304	LEU	0	-0.049	-0.025	30.043	0.078	0.078	0.000	0.000	0.000	0.000
295	A	305	THR	0	-0.063	-0.067	33.924	0.198	0.198	0.000	0.000	0.000	0.000
296	A	306	ARG	1	0.882	0.965	34.616	9.312	9.312	0.000	0.000	0.000	0.000
297	A	307	SER	0	-0.021	-0.005	38.632	0.319	0.319	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.007	-0.022	39.776	-0.196	-0.196	0.000	0.000	0.000	0.000
299	A	309	VAL	0	0.021	0.012	37.264	0.004	0.004	0.000	0.000	0.000	0.000
300	A	310	GLN	0	-0.055	-0.019	39.707	0.311	0.311	0.000	0.000	0.000	0.000
301	A	311	ASP	-1	-0.738	-0.836	37.875	-8.747	-8.747	0.000	0.000	0.000	0.000
302	A	312	HIS	0	-0.037	-0.002	40.235	0.136	0.136	0.000	0.000	0.000	0.000
303	A	313	THR	0	-0.002	-0.027	36.834	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	314	SER	0	0.024	0.017	33.461	0.109	0.109	0.000	0.000	0.000	0.000
305	A	315	THR	0	-0.038	-0.045	35.922	-0.135	-0.135	0.000	0.000	0.000	0.000
306	A	316	ASN	0	0.017	0.017	37.329	0.386	0.386	0.000	0.000	0.000	0.000
307	A	317	SER	0	0.058	0.018	39.544	-0.100	-0.100	0.000	0.000	0.000	0.000
308	A	318	THR	0	0.010	0.016	42.439	0.124	0.124	0.000	0.000	0.000	0.000
309	A	319	LEU	0	-0.024	-0.011	35.815	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	320	VAL	0	0.011	0.007	37.068	-0.126	-0.126	0.000	0.000	0.000	0.000
311	A	321	SER	0	-0.023	-0.014	39.542	0.104	0.104	0.000	0.000	0.000	0.000
312	A	322	ASN	0	0.008	0.014	41.172	0.209	0.209	0.000	0.000	0.000	0.000
313	A	323	PRO	0	0.016	-0.003	39.995	-0.249	-0.249	0.000	0.000	0.000	0.000
314	A	324	ALA	0	-0.016	-0.004	38.500	-0.197	-0.197	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.042	-0.046	35.970	-0.202	-0.202	0.000	0.000	0.000	0.000
316	A	326	PHE	0	-0.018	-0.014	33.622	-0.406	-0.406	0.000	0.000	0.000	0.000
317	A	327	PRO	0	0.038	0.053	34.902	0.267	0.267	0.000	0.000	0.000	0.000
318	A	328	LEU	0	0.008	0.019	36.025	-0.299	-0.299	0.000	0.000	0.000	0.000
319	A	329	ASN	0	-0.015	-0.020	36.747	-0.158	-0.158	0.000	0.000	0.000	0.000
320	A	330	ALA	0	0.065	0.040	32.881	0.036	0.036	0.000	0.000	0.000	0.000
321	A	331	THR	0	-0.064	-0.024	32.198	-0.341	-0.341	0.000	0.000	0.000	0.000
322	A	332	MET	0	-0.030	-0.015	25.200	-0.262	-0.262	0.000	0.000	0.000	0.000
323	A	333	TYR	0	-0.005	-0.022	27.635	0.228	0.228	0.000	0.000	0.000	0.000
324	A	334	VAL	0	-0.020	-0.013	22.310	-0.471	-0.471	0.000	0.000	0.000	0.000
325	A	335	ASP	-1	-0.692	-0.788	24.832	-11.396	-11.396	0.000	0.000	0.000	0.000
326	A	336	PHE	0	-0.011	-0.005	19.192	-0.670	-0.670	0.000	0.000	0.000	0.000
327	A	337	SER	0	0.018	-0.021	22.310	0.643	0.643	0.000	0.000	0.000	0.000
328	A	338	HIS	0	-0.011	-0.033	21.570	-1.633	-1.633	0.000	0.000	0.000	0.000
329	A	339	ASP	-1	-0.795	-0.910	18.991	-15.275	-15.275	0.000	0.000	0.000	0.000
330	A	340	ASN	0	0.010	0.007	20.876	-0.090	-0.090	0.000	0.000	0.000	0.000
331	A	341	SER	0	0.059	0.023	24.364	0.404	0.404	0.000	0.000	0.000	0.000
332	A	342	MET	0	-0.043	-0.007	18.524	0.063	0.063	0.000	0.000	0.000	0.000
333	A	343	VAL	0	0.006	0.004	21.146	0.122	0.122	0.000	0.000	0.000	0.000
334	A	344	SER	0	0.013	0.003	23.334	0.256	0.256	0.000	0.000	0.000	0.000
335	A	345	ILE	0	-0.019	-0.001	25.337	0.415	0.415	0.000	0.000	0.000	0.000
336	A	346	PHE	0	-0.023	-0.025	19.496	0.182	0.182	0.000	0.000	0.000	0.000
337	A	347	PHE	0	0.000	0.002	23.912	0.154	0.154	0.000	0.000	0.000	0.000
338	A	348	ALA	0	-0.023	0.008	27.515	0.361	0.361	0.000	0.000	0.000	0.000
339	A	349	LEU	0	-0.058	-0.034	26.169	0.291	0.291	0.000	0.000	0.000	0.000
340	A	350	GLY	0	0.012	0.009	28.991	0.051	0.051	0.000	0.000	0.000	0.000
341	A	351	LEU	0	-0.047	-0.029	23.465	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	352	TYR	0	0.024	0.000	19.039	-0.412	-0.412	0.000	0.000	0.000	0.000
343	A	353	ASN	0	0.004	-0.004	25.111	-0.023	-0.023	0.000	0.000	0.000	0.000
344	A	354	GLY	0	0.018	0.030	26.882	0.334	0.334	0.000	0.000	0.000	0.000
345	A	355	THR	0	-0.113	-0.069	23.395	-0.129	-0.129	0.000	0.000	0.000	0.000
346	A	356	GLU	-1	-0.882	-0.941	26.069	-8.844	-8.844	0.000	0.000	0.000	0.000
347	A	357	PRO	0	-0.051	-0.039	27.455	-0.377	-0.377	0.000	0.000	0.000	0.000
348	A	358	LEU	0	0.009	0.025	22.605	0.040	0.040	0.000	0.000	0.000	0.000
349	A	359	SER	0	0.049	0.039	27.060	0.324	0.324	0.000	0.000	0.000	0.000
350	A	360	ARG	1	0.949	0.970	27.241	8.732	8.732	0.000	0.000	0.000	0.000
351	A	361	THR	0	0.001	-0.004	29.258	-0.053	-0.053	0.000	0.000	0.000	0.000
352	A	362	SER	0	-0.040	-0.009	26.738	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	363	VAL	0	-0.031	-0.024	19.848	-0.172	-0.172	0.000	0.000	0.000	0.000
354	A	364	GLU	-1	-0.823	-0.895	22.728	-10.392	-10.392	0.000	0.000	0.000	0.000
355	A	365	SER	0	-0.035	-0.036	17.612	-0.650	-0.650	0.000	0.000	0.000	0.000
356	A	366	ALA	0	0.056	0.018	15.696	0.338	0.338	0.000	0.000	0.000	0.000
357	A	367	LYS	1	0.918	0.959	17.745	13.010	13.010	0.000	0.000	0.000	0.000
358	A	368	GLU	-1	-0.930	-0.963	19.069	-10.983	-10.983	0.000	0.000	0.000	0.000
359	A	369	LEU	0	-0.009	0.015	20.702	0.349	0.349	0.000	0.000	0.000	0.000
360	A	370	ASP	-1	-0.855	-0.918	22.155	-11.659	-11.659	0.000	0.000	0.000	0.000
361	A	371	GLY	0	-0.013	-0.007	17.779	-0.235	-0.235	0.000	0.000	0.000	0.000
362	A	372	TYR	0	-0.067	-0.037	17.470	-0.963	-0.963	0.000	0.000	0.000	0.000
363	A	373	SER	0	0.001	-0.016	15.249	-0.225	-0.225	0.000	0.000	0.000	0.000
364	A	374	ALA	0	0.037	0.011	16.612	-0.525	-0.525	0.000	0.000	0.000	0.000
365	A	375	SER	0	-0.041	-0.027	11.258	-0.041	-0.041	0.000	0.000	0.000	0.000
366	A	376	TRP	0	0.035	0.009	11.833	-1.374	-1.374	0.000	0.000	0.000	0.000
367	A	377	VAL	0	-0.025	0.019	13.517	-0.144	-0.144	0.000	0.000	0.000	0.000
368	A	378	VAL	0	-0.019	-0.017	16.027	0.070	0.070	0.000	0.000	0.000	0.000
369	A	379	PRO	0	0.052	0.037	11.187	0.200	0.200	0.000	0.000	0.000	0.000
370	A	380	PHE	0	-0.012	-0.011	10.939	1.595	1.595	0.000	0.000	0.000	0.000
371	A	381	GLY	0	0.074	0.034	11.740	-2.506	-2.506	0.000	0.000	0.000	0.000
372	A	382	ALA	0	-0.041	0.003	13.677	-0.677	-0.677	0.000	0.000	0.000	0.000
373	A	383	ARG	1	0.870	0.934	12.389	26.271	26.271	0.000	0.000	0.000	0.000
374	A	384	ALA	0	0.021	0.025	16.325	-0.300	-0.300	0.000	0.000	0.000	0.000
375	A	385	TYR	0	-0.013	-0.019	16.568	-0.178	-0.178	0.000	0.000	0.000	0.000
376	A	386	PHE	0	0.041	0.018	21.248	0.209	0.209	0.000	0.000	0.000	0.000
377	A	387	GLU	-1	-0.757	-0.827	22.707	-13.157	-13.157	0.000	0.000	0.000	0.000
378	A	388	THR	0	0.032	0.008	26.367	0.464	0.464	0.000	0.000	0.000	0.000
379	A	389	MET	0	-0.012	0.003	25.756	-0.124	-0.124	0.000	0.000	0.000	0.000
380	A	390	GLN	0	-0.011	0.009	30.634	0.219	0.219	0.000	0.000	0.000	0.000
381	A	392	LYS	1	0.959	0.962	33.943	8.672	8.672	0.000	0.000	0.000	0.000
382	A	393	SER	0	-0.015	-0.006	34.067	0.112	0.112	0.000	0.000	0.000	0.000
383	A	394	GLU	-1	-0.836	-0.899	35.504	-7.868	-7.868	0.000	0.000	0.000	0.000
384	A	395	LYS	1	0.907	0.942	37.463	7.135	7.135	0.000	0.000	0.000	0.000
385	A	396	GLU	-1	-0.880	-0.938	37.993	-7.760	-7.760	0.000	0.000	0.000	0.000
386	A	397	PRO	0	-0.025	-0.017	34.729	-0.181	-0.181	0.000	0.000	0.000	0.000
387	A	398	LEU	0	0.013	0.007	30.941	0.061	0.061	0.000	0.000	0.000	0.000
388	A	399	VAL	0	-0.005	-0.005	28.570	-0.242	-0.242	0.000	0.000	0.000	0.000
389	A	400	ARG	1	0.815	0.875	22.240	13.005	13.005	0.000	0.000	0.000	0.000
390	A	401	ALA	0	0.049	0.032	23.075	-0.117	-0.117	0.000	0.000	0.000	0.000
391	A	402	LEU	0	-0.053	-0.013	18.015	-0.074	-0.074	0.000	0.000	0.000	0.000
392	A	403	ILE	0	0.016	0.003	16.405	-0.055	-0.055	0.000	0.000	0.000	0.000
393	A	404	ASN	0	-0.021	-0.032	11.876	-1.035	-1.035	0.000	0.000	0.000	0.000
394	A	405	ASP	-1	-0.805	-0.880	11.939	-23.942	-23.942	0.000	0.000	0.000	0.000
395	A	406	ARG	1	0.876	0.968	14.561	14.779	14.779	0.000	0.000	0.000	0.000
396	A	407	VAL	0	-0.047	-0.033	15.895	0.355	0.355	0.000	0.000	0.000	0.000
397	A	408	VAL	0	-0.023	-0.004	19.289	0.057	0.057	0.000	0.000	0.000	0.000
398	A	409	PRO	0	-0.016	-0.019	21.588	0.238	0.238	0.000	0.000	0.000	0.000
399	A	410	LEU	0	-0.044	-0.012	25.184	-0.009	-0.009	0.000	0.000	0.000	0.000
400	A	411	HIS	0	0.055	0.026	26.413	0.548	0.548	0.000	0.000	0.000	0.000
401	A	412	GLY	0	-0.015	-0.014	30.520	0.047	0.047	0.000	0.000	0.000	0.000
402	A	413	CYS	0	-0.068	0.008	28.677	0.368	0.368	0.000	0.000	0.000	0.000
403	A	414	ASP	-1	-0.873	-0.932	33.899	-8.179	-8.179	0.000	0.000	0.000	0.000
404	A	415	VAL	0	-0.004	-0.003	28.643	-0.070	-0.070	0.000	0.000	0.000	0.000
405	A	416	ASP	-1	-0.744	-0.855	28.938	-9.917	-9.917	0.000	0.000	0.000	0.000
406	A	417	LYS	1	0.931	0.940	28.383	9.212	9.212	0.000	0.000	0.000	0.000
407	A	418	LEU	0	-0.088	-0.047	24.935	-0.270	-0.270	0.000	0.000	0.000	0.000
408	A	419	GLY	0	0.021	0.017	24.898	-0.456	-0.456	0.000	0.000	0.000	0.000
409	A	420	ARG	1	0.828	0.869	26.044	10.019	10.019	0.000	0.000	0.000	0.000
410	A	422	LYS	1	0.894	0.953	32.073	7.950	7.950	0.000	0.000	0.000	0.000
411	A	423	LEU	0	0.018	0.008	34.056	0.009	0.009	0.000	0.000	0.000	0.000
412	A	424	ASN	0	-0.006	-0.011	35.319	-0.082	-0.082	0.000	0.000	0.000	0.000
413	A	425	ASP	-1	-0.850	-0.921	36.699	-7.998	-7.998	0.000	0.000	0.000	0.000
414	A	426	PHE	0	0.053	0.016	29.194	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	427	VAL	0	0.009	0.004	34.369	-0.019	-0.019	0.000	0.000	0.000	0.000
416	A	428	LYS	1	0.928	0.974	36.392	7.285	7.285	0.000	0.000	0.000	0.000
417	A	429	GLY	0	0.093	0.046	35.644	0.129	0.129	0.000	0.000	0.000	0.000
418	A	430	LEU	0	-0.013	0.000	31.197	0.033	0.033	0.000	0.000	0.000	0.000
419	A	431	SER	0	-0.068	-0.042	35.341	0.073	0.073	0.000	0.000	0.000	0.000
420	A	432	TRP	0	0.034	0.033	33.476	0.061	0.061	0.000	0.000	0.000	0.000
421	A	433	ALA	0	0.076	0.036	34.170	0.110	0.110	0.000	0.000	0.000	0.000
422	A	434	ARG	1	0.866	0.925	36.315	7.956	7.956	0.000	0.000	0.000	0.000
423	A	435	SER	0	-0.070	-0.031	39.329	0.215	0.215	0.000	0.000	0.000	0.000
424	A	436	GLY	0	0.028	0.007	39.177	0.157	0.157	0.000	0.000	0.000	0.000
425	A	437	GLY	0	0.001	-0.007	37.916	-0.099	-0.099	0.000	0.000	0.000	0.000
426	A	438	ASN	0	-0.044	-0.041	37.576	0.075	0.075	0.000	0.000	0.000	0.000
427	A	439	TRP	0	0.089	0.037	35.356	-0.053	-0.053	0.000	0.000	0.000	0.000
428	A	440	GLY	0	-0.032	-0.013	39.999	0.047	0.047	0.000	0.000	0.000	0.000
429	A	441	GLU	-1	-0.900	-0.956	40.801	-7.062	-7.062	0.000	0.000	0.000	0.000
430	A	443	PHE	-1	-0.930	-0.940	41.048	-7.118	-7.118	0.000	0.000	0.000	0.000

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