FMO DATABASE

FMODB ID: 1VMYZ

Calculation Name: 1AF6-A-Xray549

Preferred Name:

Target Type:

Ligand Name: beta-d-fructofuranose | alpha-d-glucopyranose

Ligand 3-letter code: FRU | GLC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AF6

Chain ID: A

ChEMBL ID:

UniProt ID: P02943

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	420
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7353451.602982
FMO2-HF: Nuclear repulsion	7186060.321769
FMO2-HF: Total energy	-167391.281213
FMO2-MP2: Total energy	-167878.283668

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-167.995	-162.959	9.878	-5.96	-8.954	-0.069

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.791 / q_NPA : 0.894

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	-0.009	-0.009	3.720	4.978	6.512	-0.006	-0.356	-1.172	-0.001
4	A	4	HIS	1	0.838	0.878	4.828	35.776	35.836	-0.001	-0.009	-0.050	0.000
45	A	46	LEU	0	-0.023	-0.006	2.652	-4.403	-3.777	0.423	-0.188	-0.861	0.000
46	A	47	GLY	0	0.065	0.049	3.787	5.266	5.531	0.005	-0.074	-0.196	0.000
47	A	48	GLN	0	-0.018	-0.017	1.905	-54.735	-52.283	9.454	-5.288	-6.618	-0.068
48	A	49	GLU	-1	-0.809	-0.894	3.899	-21.127	-21.028	0.003	-0.045	-0.057	0.000
5	A	5	GLY	0	0.049	0.018	8.117	0.015	0.015	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.017	-0.007	11.275	0.629	0.629	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.015	-0.015	14.966	-0.247	-0.247	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.781	0.894	16.952	12.567	12.567	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.014	-0.007	20.652	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.004	-0.012	22.741	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.010	0.028	26.336	0.044	0.044	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.033	0.002	29.708	0.029	0.029	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.052	-0.020	32.955	-0.067	-0.067	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.009	-0.036	36.540	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.020	-0.004	39.181	0.091	0.091	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.085	-0.067	42.487	0.129	0.129	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.023	-0.014	42.527	0.152	0.152	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.019	-0.012	39.512	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.893	-0.942	33.582	-8.770	-8.770	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.041	-0.007	30.518	0.097	0.097	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.040	0.030	33.865	-0.094	-0.094	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.038	-0.022	28.310	-0.063	-0.063	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.016	-0.006	34.381	0.163	0.163	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.045	-0.040	32.988	-0.380	-0.380	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.028	-0.021	36.621	0.189	0.189	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.035	-0.051	38.864	-0.215	-0.215	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.034	0.014	39.427	0.186	0.186	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.025	0.008	37.033	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.008	-0.001	33.196	-0.266	-0.266	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.065	-0.028	31.165	-0.359	-0.359	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.957	0.968	28.683	10.385	10.385	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.032	0.025	31.166	-0.270	-0.270	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.800	0.888	23.395	12.187	12.187	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.019	-0.005	28.540	-0.158	-0.158	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.028	0.005	29.789	0.345	0.345	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.021	-0.004	30.401	0.416	0.416	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.809	-0.894	25.087	-11.931	-11.931	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.797	-0.878	24.121	-11.056	-11.056	0.000	0.000	0.000	0.000
39	A	40	THR	0	-0.017	-0.001	20.303	-0.382	-0.382	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.071	-0.060	18.071	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.001	-0.015	15.012	-0.346	-0.346	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.777	-0.858	13.455	-16.695	-16.695	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.004	-0.002	9.221	-1.140	-1.140	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.775	0.850	7.868	25.466	25.466	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.064	-0.035	6.638	-3.496	-3.496	0.000	0.000	0.000	0.000
50	A	51	TRP	0	-0.049	-0.025	8.292	1.293	1.293	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.877	0.926	11.415	24.705	24.705	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.914	-0.941	13.240	-16.867	-16.867	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.008	-0.007	16.759	0.930	0.930	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.884	-0.953	16.202	-16.525	-16.525	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.849	0.952	17.292	13.918	13.918	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.017	-0.002	12.197	-1.203	-1.203	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.006	0.006	12.159	1.511	1.511	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.072	-0.065	5.525	-0.492	-0.492	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.015	-0.007	5.798	3.509	3.509	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.792	-0.895	6.659	-33.150	-33.150	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.019	-0.024	6.558	3.267	3.267	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.067	-0.038	9.023	-0.803	-0.803	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.009	0.005	10.261	1.439	1.439	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.013	0.011	12.611	-0.456	-0.456	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.003	-0.007	13.041	0.132	0.132	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.011	-0.002	17.982	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.003	0.009	21.249	0.165	0.165	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.035	0.010	23.790	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.008	0.021	25.053	-0.188	-0.188	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.019	-0.009	26.647	0.366	0.366	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.122	-0.065	28.121	0.406	0.406	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.913	-0.947	24.439	-11.931	-11.931	0.000	0.000	0.000	0.000
73	A	74	TRP	0	-0.022	-0.016	22.567	-0.582	-0.582	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.788	-0.894	24.031	-10.650	-10.650	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.050	-0.022	22.877	-0.516	-0.516	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.017	-0.019	20.356	0.359	0.359	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.904	-0.942	21.271	-12.065	-12.065	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.067	-0.021	16.165	-0.212	-0.212	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.041	0.015	18.218	0.134	0.134	0.000	0.000	0.000	0.000
80	A	81	PHE	0	0.007	0.003	11.513	-0.865	-0.865	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.897	0.951	15.010	15.712	15.712	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.797	-0.891	12.228	-20.036	-20.036	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.000	-0.015	11.073	-1.056	-1.056	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.056	-0.003	11.208	1.483	1.483	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.024	0.011	10.968	-2.244	-2.244	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.017	-0.020	12.594	1.648	1.648	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.036	0.017	13.456	-1.564	-1.564	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.888	0.950	12.306	23.861	23.861	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.045	0.009	17.364	0.326	0.326	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.027	-0.003	17.372	0.479	0.479	0.000	0.000	0.000	0.000
91	A	92	ILE	0	0.015	0.009	21.166	0.471	0.471	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.931	-0.968	24.710	-11.468	-11.468	0.000	0.000	0.000	0.000
93	A	94	TRP	0	-0.017	-0.014	26.813	0.027	0.027	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.034	-0.004	25.932	0.337	0.337	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.041	0.036	24.439	-0.639	-0.639	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.007	-0.003	21.679	0.295	0.295	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.067	-0.025	21.369	-0.461	-0.461	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.010	-0.029	16.597	-1.146	-1.146	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.002	0.012	18.973	0.761	0.761	0.000	0.000	0.000	0.000
100	A	101	TRP	0	-0.005	-0.013	16.548	-1.579	-1.579	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.019	0.010	16.653	1.075	1.075	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.024	0.017	15.799	-1.280	-1.280	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.842	0.908	15.546	16.178	16.178	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.834	0.881	14.558	15.926	15.926	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.005	-0.008	15.309	1.283	1.283	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.054	-0.028	17.577	-0.713	-0.713	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.045	-0.033	19.720	1.095	1.095	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.928	0.986	17.997	15.937	15.937	0.000	0.000	0.000	0.000
109	A	110	HIS	1	0.797	0.904	22.708	11.366	11.366	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.894	-0.956	23.152	-12.596	-12.596	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.017	0.019	26.052	0.026	0.026	0.000	0.000	0.000	0.000
112	A	113	HIS	0	0.109	0.054	23.229	0.482	0.482	0.000	0.000	0.000	0.000
113	A	114	MET	0	-0.039	-0.018	25.972	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.003	-0.004	28.927	0.218	0.218	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.813	-0.913	23.916	-12.364	-12.364	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.008	0.008	26.603	-0.092	-0.092	0.000	0.000	0.000	0.000
117	A	118	TYR	0	0.022	0.007	21.070	-0.208	-0.208	0.000	0.000	0.000	0.000
118	A	119	TYR	0	-0.028	-0.033	26.732	0.274	0.274	0.000	0.000	0.000	0.000
119	A	120	TRP	0	-0.043	-0.017	27.711	0.257	0.257	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.811	-0.898	22.994	-13.744	-13.744	0.000	0.000	0.000	0.000
121	A	122	ILE	0	0.005	0.019	23.957	0.343	0.343	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.054	-0.060	19.760	-0.415	-0.415	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.028	0.017	20.234	0.445	0.445	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.063	-0.033	19.508	-0.815	-0.815	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.046	0.016	19.991	0.722	0.722	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.039	-0.019	20.217	-0.672	-0.672	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.025	0.014	21.342	0.603	0.603	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.059	-0.011	21.877	-0.567	-0.567	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.770	-0.846	18.895	-15.661	-15.661	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.007	-0.020	20.972	0.018	0.018	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.021	0.017	23.757	-0.070	-0.070	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.846	-0.912	26.624	-10.863	-10.863	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.004	-0.003	28.559	0.211	0.211	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.022	0.003	31.750	0.393	0.393	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.068	-0.044	33.578	0.042	0.042	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.074	0.040	30.941	0.132	0.132	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.815	0.901	25.083	12.106	12.106	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.018	0.015	28.192	0.126	0.126	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.030	-0.021	24.591	-0.737	-0.737	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.003	0.006	25.886	0.467	0.467	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.000	-0.007	23.791	-0.600	-0.600	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.005	0.010	24.823	0.570	0.570	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.061	-0.040	22.613	-0.455	-0.455	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.797	0.886	24.284	10.975	10.975	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.021	0.004	24.934	-0.424	-0.424	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.047	-0.060	27.435	0.061	0.061	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.745	-0.814	29.966	-8.482	-8.482	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.018	-0.013	32.121	0.082	0.082	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.014	0.006	33.270	0.091	0.091	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.047	0.016	36.683	-0.124	-0.124	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.015	-0.025	38.622	0.139	0.139	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.001	0.020	40.470	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.004	-0.014	42.520	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.041	-0.014	43.918	0.102	0.102	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.034	-0.015	47.590	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.004	-0.025	48.920	0.145	0.145	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.002	0.003	50.110	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	159	ASN	0	0.000	0.006	49.664	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.046	0.011	44.881	-0.083	-0.083	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.059	-0.066	45.234	-0.223	-0.223	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.808	-0.869	44.966	-6.385	-6.385	0.000	0.000	0.000	0.000
162	A	163	TYR	0	-0.129	-0.075	42.547	-0.141	-0.141	0.000	0.000	0.000	0.000
163	A	164	THR	0	0.038	0.009	40.179	-0.194	-0.194	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.084	-0.043	37.684	-0.257	-0.257	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.878	-0.912	30.031	-9.785	-9.785	0.000	0.000	0.000	0.000
166	A	167	THR	0	-0.093	-0.032	34.431	0.114	0.114	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.030	0.011	30.711	-0.246	-0.246	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.020	-0.014	30.538	0.432	0.432	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.798	-0.860	29.492	-10.336	-10.336	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.023	0.007	28.098	0.361	0.361	0.000	0.000	0.000	0.000
171	A	172	PHE	0	-0.038	-0.019	28.555	-0.371	-0.371	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.754	-0.825	26.981	-11.122	-11.122	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.003	-0.006	28.851	-0.190	-0.190	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.827	0.892	25.100	12.072	12.072	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.009	-0.011	29.629	-0.117	-0.117	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.064	0.030	27.192	0.210	0.210	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.038	-0.029	24.778	0.017	0.017	0.000	0.000	0.000	0.000
178	A	179	MET	0	0.067	0.058	29.695	0.163	0.163	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.916	-0.969	31.571	-10.010	-10.010	0.000	0.000	0.000	0.000
180	A	181	ILE	0	-0.033	-0.009	35.031	0.266	0.266	0.000	0.000	0.000	0.000
181	A	182	ASN	0	-0.030	-0.016	37.680	0.264	0.264	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.009	-0.005	37.428	-0.247	-0.247	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.016	0.010	34.276	0.061	0.061	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.008	0.016	34.135	-0.220	-0.220	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.035	-0.017	30.437	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.013	-0.011	33.237	0.114	0.114	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.873	-0.951	27.598	-11.739	-11.739	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.012	-0.010	31.656	0.282	0.282	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.010	-0.001	31.459	-0.336	-0.336	0.000	0.000	0.000	0.000
190	A	191	VAL	0	-0.046	-0.018	32.181	0.329	0.329	0.000	0.000	0.000	0.000
191	A	192	ASP	0	-0.030	-0.046	28.773	-0.312	-0.312	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.037	-0.035	32.549	0.190	0.190	0.000	0.000	0.000	0.000
193	A	194	GLY	0	0.021	-0.013	32.903	-0.355	-0.355	0.000	0.000	0.000	0.000
194	A	195	ARG	1	0.924	0.952	33.656	8.417	8.417	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.036	0.034	34.039	-0.284	-0.284	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.147	-0.087	32.939	0.406	0.406	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.006	0.007	35.317	-0.099	-0.099	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.955	0.977	35.146	8.042	8.042	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.837	-0.940	38.171	-6.927	-6.927	0.000	0.000	0.000	0.000
200	A	201	ASN	0	-0.083	-0.046	41.434	0.136	0.136	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.038	0.002	40.022	0.078	0.078	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.884	0.944	42.755	6.468	6.468	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.020	0.017	39.157	-0.087	-0.087	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.035	0.018	43.099	0.149	0.149	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.896	-0.965	45.853	-6.135	-6.135	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.047	-0.023	48.394	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.052	-0.013	42.655	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	209	SER	0	0.028	0.008	40.553	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.907	0.965	40.100	7.038	7.038	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.910	-0.940	37.981	-7.868	-7.868	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.114	0.061	37.870	0.165	0.165	0.000	0.000	0.000	0.000
212	A	213	TRP	0	-0.045	-0.030	36.513	-0.252	-0.252	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.017	0.005	31.459	0.067	0.067	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.017	-0.004	34.679	-0.173	-0.173	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.039	0.011	31.454	0.096	0.096	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.008	0.003	34.414	-0.045	-0.045	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.744	-0.832	29.081	-10.900	-10.900	0.000	0.000	0.000	0.000
218	A	219	HIS	0	-0.031	-0.011	33.044	-0.191	-0.191	0.000	0.000	0.000	0.000
219	A	220	THR	0	0.004	0.006	29.094	-0.248	-0.248	0.000	0.000	0.000	0.000
220	A	221	GLN	0	0.000	0.005	32.423	0.082	0.082	0.000	0.000	0.000	0.000
221	A	222	SER	0	-0.001	0.001	32.065	-0.143	-0.143	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.033	-0.008	33.361	0.403	0.403	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.021	-0.004	34.221	-0.201	-0.201	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.873	0.929	31.273	9.399	9.399	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.027	0.033	29.838	-0.420	-0.420	0.000	0.000	0.000	0.000
226	A	227	PHE	0	-0.028	-0.020	26.771	0.038	0.038	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.012	0.004	31.744	0.142	0.142	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.828	0.891	27.033	11.126	11.126	0.000	0.000	0.000	0.000
229	A	230	PHE	0	0.030	0.031	32.955	0.137	0.137	0.000	0.000	0.000	0.000
230	A	231	VAL	0	-0.017	-0.016	32.189	-0.132	-0.132	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.018	-0.005	35.396	0.252	0.252	0.000	0.000	0.000	0.000
232	A	233	GLN	0	0.011	-0.014	31.487	-0.144	-0.144	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.009	0.007	36.894	0.176	0.176	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.006	-0.003	36.599	-0.203	-0.203	0.000	0.000	0.000	0.000
235	A	236	THR	0	-0.040	-0.021	38.479	0.245	0.245	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.738	-0.886	39.123	-7.371	-7.371	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.016	0.002	36.222	-0.106	-0.106	0.000	0.000	0.000	0.000
238	A	239	MET	0	-0.037	0.004	32.049	-0.294	-0.294	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.050	-0.017	35.053	-0.199	-0.199	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.002	-0.003	35.969	0.004	0.004	0.000	0.000	0.000	0.000
241	A	242	GLN	0	0.043	0.033	27.869	0.070	0.070	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.055	0.033	31.856	-0.208	-0.208	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.826	0.912	27.706	10.164	10.164	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.082	0.025	29.272	-0.271	-0.271	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.070	-0.023	25.707	-0.058	-0.058	0.000	0.000	0.000	0.000
246	A	247	SER	0	0.011	-0.002	29.941	0.323	0.323	0.000	0.000	0.000	0.000
247	A	248	GLN	0	-0.030	-0.006	32.145	-0.077	-0.077	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.046	0.032	35.059	0.210	0.210	0.000	0.000	0.000	0.000
249	A	250	SER	0	-0.048	-0.056	37.686	0.296	0.296	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.035	0.023	39.323	0.215	0.215	0.000	0.000	0.000	0.000
251	A	252	VAL	0	-0.047	-0.021	39.860	0.205	0.205	0.000	0.000	0.000	0.000
252	A	253	ALA	0	-0.003	0.013	38.527	-0.251	-0.251	0.000	0.000	0.000	0.000
253	A	254	PHE	0	-0.020	-0.016	37.656	0.169	0.169	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.725	-0.856	38.828	-7.166	-7.166	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.041	-0.042	38.036	-0.283	-0.283	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.902	-0.932	39.804	-6.687	-6.687	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.868	0.938	35.530	8.225	8.225	0.000	0.000	0.000	0.000
258	A	259	PHE	0	0.018	0.033	41.350	0.046	0.046	0.000	0.000	0.000	0.000
259	A	260	ALA	0	-0.016	-0.008	42.707	-0.154	-0.154	0.000	0.000	0.000	0.000
260	A	261	TYR	0	0.023	-0.010	40.477	0.165	0.165	0.000	0.000	0.000	0.000
261	A	262	ASN	0	-0.017	-0.018	43.210	-0.173	-0.173	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.018	-0.012	38.427	0.084	0.084	0.000	0.000	0.000	0.000
263	A	264	ASN	0	-0.045	-0.029	41.920	-0.248	-0.248	0.000	0.000	0.000	0.000
264	A	265	ASN	0	0.024	0.016	38.011	0.248	0.248	0.000	0.000	0.000	0.000
265	A	266	ASN	0	0.026	0.016	42.069	-0.213	-0.213	0.000	0.000	0.000	0.000
266	A	267	GLY	0	0.035	0.030	44.529	0.102	0.102	0.000	0.000	0.000	0.000
267	A	268	HIS	0	-0.084	-0.047	42.274	-0.245	-0.245	0.000	0.000	0.000	0.000
268	A	269	MET	0	-0.012	0.003	35.195	-0.055	-0.055	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.030	-0.002	40.478	-0.058	-0.058	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.774	0.867	32.873	9.135	9.135	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.024	-0.012	38.520	-0.033	-0.033	0.000	0.000	0.000	0.000
272	A	273	LEU	0	-0.011	-0.006	32.114	0.063	0.063	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.830	-0.904	35.919	-8.680	-8.680	0.000	0.000	0.000	0.000
274	A	275	HIS	0	0.010	-0.015	28.262	0.027	0.027	0.000	0.000	0.000	0.000
275	A	276	GLY	0	0.045	0.021	31.539	-0.064	-0.064	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.040	-0.015	29.220	-0.057	-0.057	0.000	0.000	0.000	0.000
277	A	278	ILE	0	-0.020	0.009	31.263	-0.078	-0.078	0.000	0.000	0.000	0.000
278	A	279	SER	0	0.023	-0.013	32.298	-0.125	-0.125	0.000	0.000	0.000	0.000
279	A	280	MET	0	-0.068	-0.031	34.586	0.156	0.156	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.008	-0.004	38.269	0.112	0.112	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.871	-0.952	34.928	-9.264	-9.264	0.000	0.000	0.000	0.000
282	A	283	ASN	0	0.005	-0.007	34.601	-0.377	-0.377	0.000	0.000	0.000	0.000
283	A	284	TRP	0	0.005	0.011	35.865	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.720	-0.830	29.877	-10.668	-10.668	0.000	0.000	0.000	0.000
285	A	286	MET	0	-0.032	-0.024	33.275	0.282	0.282	0.000	0.000	0.000	0.000
286	A	287	MET	0	-0.027	0.019	26.087	-0.085	-0.085	0.000	0.000	0.000	0.000
287	A	288	TYR	0	-0.060	-0.055	32.257	0.231	0.231	0.000	0.000	0.000	0.000
288	A	289	VAL	0	0.049	0.005	32.876	-0.265	-0.265	0.000	0.000	0.000	0.000
289	A	290	GLY	0	-0.008	0.001	35.465	0.255	0.255	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.037	-0.007	34.487	-0.212	-0.212	0.000	0.000	0.000	0.000
291	A	292	TYR	0	-0.001	0.007	38.441	0.219	0.219	0.000	0.000	0.000	0.000
292	A	293	GLN	0	0.058	0.016	36.020	-0.400	-0.400	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.891	-0.940	40.141	-6.739	-6.739	0.000	0.000	0.000	0.000
294	A	295	ILE	0	-0.016	-0.011	37.463	-0.152	-0.152	0.000	0.000	0.000	0.000
295	A	296	ASN	0	-0.031	-0.011	41.976	0.173	0.173	0.000	0.000	0.000	0.000
296	A	297	TRP	0	0.007	-0.019	39.413	-0.099	-0.099	0.000	0.000	0.000	0.000
297	A	298	ASP	-1	-0.848	-0.931	46.108	-6.312	-6.312	0.000	0.000	0.000	0.000
298	A	299	ASN	0	-0.090	-0.044	44.712	0.152	0.152	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.869	-0.944	48.977	-6.013	-6.013	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.071	-0.037	44.333	0.124	0.124	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.047	0.038	43.681	-0.164	-0.164	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.067	-0.045	41.405	0.014	0.014	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.891	0.949	42.989	6.364	6.364	0.000	0.000	0.000	0.000
304	A	305	TRP	0	-0.071	-0.039	34.035	0.020	0.020	0.000	0.000	0.000	0.000
305	A	306	TRP	0	-0.008	-0.010	41.309	-0.070	-0.070	0.000	0.000	0.000	0.000
306	A	307	THR	0	0.034	0.008	36.087	-0.049	-0.049	0.000	0.000	0.000	0.000
307	A	308	VAL	0	-0.035	-0.012	38.973	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.020	0.012	37.108	0.064	0.064	0.000	0.000	0.000	0.000
309	A	310	ILE	0	-0.036	-0.012	36.209	-0.127	-0.127	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.828	0.904	26.780	10.716	10.716	0.000	0.000	0.000	0.000
311	A	312	PRO	0	0.012	0.012	33.403	-0.258	-0.258	0.000	0.000	0.000	0.000
312	A	313	MET	0	-0.009	0.001	28.495	-0.073	-0.073	0.000	0.000	0.000	0.000
313	A	314	TYR	0	0.003	0.008	33.780	0.046	0.046	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.810	0.897	30.936	10.039	10.039	0.000	0.000	0.000	0.000
315	A	316	TRP	0	-0.019	-0.018	34.364	0.306	0.306	0.000	0.000	0.000	0.000
316	A	317	THR	0	-0.035	-0.029	31.017	0.133	0.133	0.000	0.000	0.000	0.000
317	A	318	PRO	0	0.003	0.000	29.172	-0.141	-0.141	0.000	0.000	0.000	0.000
318	A	319	ILE	0	0.019	0.021	25.780	-0.340	-0.340	0.000	0.000	0.000	0.000
319	A	320	MET	0	-0.033	-0.015	27.875	-0.086	-0.086	0.000	0.000	0.000	0.000
320	A	321	SER	0	-0.030	-0.024	29.887	0.255	0.255	0.000	0.000	0.000	0.000
321	A	322	THR	0	0.008	0.011	32.512	0.058	0.058	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.022	-0.007	30.047	0.026	0.026	0.000	0.000	0.000	0.000
323	A	324	MET	0	0.005	0.003	33.529	0.202	0.202	0.000	0.000	0.000	0.000
324	A	325	GLU	-1	-0.765	-0.892	31.522	-9.923	-9.923	0.000	0.000	0.000	0.000
325	A	326	ILE	0	-0.015	-0.006	35.446	0.170	0.170	0.000	0.000	0.000	0.000
326	A	327	GLY	0	0.020	0.004	37.308	-0.123	-0.123	0.000	0.000	0.000	0.000
327	A	328	TYR	0	-0.025	-0.014	38.289	0.161	0.161	0.000	0.000	0.000	0.000
328	A	329	ASP	-1	-0.783	-0.876	38.239	-8.266	-8.266	0.000	0.000	0.000	0.000
329	A	330	ASN	0	-0.063	-0.051	41.078	0.243	0.243	0.000	0.000	0.000	0.000
330	A	331	VAL	0	0.037	0.017	40.921	-0.122	-0.122	0.000	0.000	0.000	0.000
331	A	332	GLU	-1	-0.846	-0.899	43.932	-6.144	-6.144	0.000	0.000	0.000	0.000
332	A	333	SER	0	0.027	0.012	45.907	-0.171	-0.171	0.000	0.000	0.000	0.000
333	A	334	GLN	0	-0.027	-0.016	47.108	-0.024	-0.024	0.000	0.000	0.000	0.000
334	A	335	ARG	1	0.857	0.931	48.933	6.177	6.177	0.000	0.000	0.000	0.000
335	A	336	THR	0	-0.056	-0.063	50.839	0.078	0.078	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.010	0.022	51.450	0.111	0.111	0.000	0.000	0.000	0.000
337	A	338	ASP	-1	-0.853	-0.900	50.333	-5.948	-5.948	0.000	0.000	0.000	0.000
338	A	339	LYS	1	0.795	0.878	48.105	6.055	6.055	0.000	0.000	0.000	0.000
339	A	340	ASN	0	-0.003	0.003	43.873	0.222	0.222	0.000	0.000	0.000	0.000
340	A	341	ASN	0	-0.086	-0.047	44.423	-0.117	-0.117	0.000	0.000	0.000	0.000
341	A	342	GLN	0	0.117	0.057	38.115	0.099	0.099	0.000	0.000	0.000	0.000
342	A	343	TYR	0	-0.036	-0.002	41.623	-0.041	-0.041	0.000	0.000	0.000	0.000
343	A	344	LYS	1	0.801	0.901	33.520	9.044	9.044	0.000	0.000	0.000	0.000
344	A	345	ILE	0	-0.028	-0.015	38.860	-0.085	-0.085	0.000	0.000	0.000	0.000
345	A	346	THR	0	0.003	-0.017	33.577	0.019	0.019	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.008	-0.002	36.613	-0.020	-0.020	0.000	0.000	0.000	0.000
347	A	348	ALA	0	0.033	0.000	31.610	-0.075	-0.075	0.000	0.000	0.000	0.000
348	A	349	GLN	0	0.006	0.037	33.036	0.149	0.149	0.000	0.000	0.000	0.000
349	A	350	GLN	0	-0.007	-0.018	27.354	-0.334	-0.334	0.000	0.000	0.000	0.000
350	A	351	TRP	0	0.007	0.001	26.892	0.262	0.262	0.000	0.000	0.000	0.000
351	A	352	GLN	0	-0.004	0.003	23.797	-0.042	-0.042	0.000	0.000	0.000	0.000
352	A	353	ALA	0	0.006	0.009	20.187	0.312	0.312	0.000	0.000	0.000	0.000
353	A	354	GLY	0	-0.008	0.006	22.138	-0.447	-0.447	0.000	0.000	0.000	0.000
354	A	355	ASP	-1	-0.873	-0.938	24.717	-11.195	-11.195	0.000	0.000	0.000	0.000
355	A	356	SER	0	0.014	0.016	25.574	0.343	0.343	0.000	0.000	0.000	0.000
356	A	357	ILE	0	0.005	-0.023	26.413	-0.283	-0.283	0.000	0.000	0.000	0.000
357	A	358	TRP	0	-0.001	-0.009	23.079	-0.262	-0.262	0.000	0.000	0.000	0.000
358	A	359	SER	0	-0.040	-0.013	21.930	-0.576	-0.576	0.000	0.000	0.000	0.000
359	A	360	ARG	1	0.754	0.875	18.745	13.903	13.903	0.000	0.000	0.000	0.000
360	A	361	PRO	0	0.042	0.007	16.929	-0.625	-0.625	0.000	0.000	0.000	0.000
361	A	362	ALA	0	-0.026	-0.015	19.489	0.477	0.477	0.000	0.000	0.000	0.000
362	A	363	ILE	0	0.000	0.004	22.428	-0.186	-0.186	0.000	0.000	0.000	0.000
363	A	364	ARG	1	0.809	0.878	24.475	12.197	12.197	0.000	0.000	0.000	0.000
364	A	365	VAL	0	0.016	0.007	28.622	-0.057	-0.057	0.000	0.000	0.000	0.000
365	A	366	PHE	0	-0.044	-0.015	30.229	0.092	0.092	0.000	0.000	0.000	0.000
366	A	367	ALA	0	0.009	0.005	33.949	0.107	0.107	0.000	0.000	0.000	0.000
367	A	368	THR	0	-0.015	-0.016	34.434	-0.042	-0.042	0.000	0.000	0.000	0.000
368	A	369	TYR	0	-0.091	-0.073	37.500	0.098	0.098	0.000	0.000	0.000	0.000
369	A	370	ALA	0	0.006	0.001	39.356	-0.127	-0.127	0.000	0.000	0.000	0.000
370	A	371	LYS	1	0.846	0.948	41.435	6.547	6.547	0.000	0.000	0.000	0.000
371	A	372	TRP	0	-0.038	-0.043	41.826	-0.161	-0.161	0.000	0.000	0.000	0.000
372	A	373	ASP	-1	-0.812	-0.899	45.122	-5.998	-5.998	0.000	0.000	0.000	0.000
373	A	374	GLU	-1	-0.777	-0.846	42.573	-7.304	-7.304	0.000	0.000	0.000	0.000
374	A	375	LYS	1	0.840	0.911	47.455	6.064	6.064	0.000	0.000	0.000	0.000
375	A	376	TRP	0	-0.048	-0.015	42.902	0.087	0.087	0.000	0.000	0.000	0.000
376	A	377	GLY	0	0.055	0.020	45.057	-0.158	-0.158	0.000	0.000	0.000	0.000
377	A	378	TYR	0	-0.005	-0.010	40.709	0.029	0.029	0.000	0.000	0.000	0.000
378	A	379	ASP	-1	-0.769	-0.856	44.855	-6.274	-6.274	0.000	0.000	0.000	0.000
379	A	380	TYR	0	-0.018	-0.012	40.226	-0.096	-0.096	0.000	0.000	0.000	0.000
380	A	381	THR	0	-0.054	-0.044	44.934	-0.007	-0.007	0.000	0.000	0.000	0.000
381	A	382	GLY	0	-0.004	-0.002	47.868	0.066	0.066	0.000	0.000	0.000	0.000
382	A	383	ASN	0	-0.021	-0.028	45.766	-0.075	-0.075	0.000	0.000	0.000	0.000
383	A	384	ALA	0	0.031	-0.014	45.359	0.128	0.128	0.000	0.000	0.000	0.000
384	A	385	ASP	-1	-0.894	-0.901	47.301	-5.916	-5.916	0.000	0.000	0.000	0.000
385	A	386	ASN	0	-0.109	-0.050	50.030	0.139	0.139	0.000	0.000	0.000	0.000
386	A	387	ASN	0	-0.031	-0.023	49.367	0.220	0.220	0.000	0.000	0.000	0.000
387	A	388	ALA	0	0.042	0.022	49.783	-0.110	-0.110	0.000	0.000	0.000	0.000
388	A	389	ASN	0	-0.027	-0.027	50.406	-0.037	-0.037	0.000	0.000	0.000	0.000
389	A	390	PHE	0	0.017	0.029	42.176	-0.124	-0.124	0.000	0.000	0.000	0.000
390	A	391	GLY	0	0.010	-0.001	43.502	-0.039	-0.039	0.000	0.000	0.000	0.000
391	A	392	LYS	1	0.833	0.927	44.280	6.217	6.217	0.000	0.000	0.000	0.000
392	A	393	ALA	0	0.015	0.017	46.158	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	394	VAL	0	-0.041	-0.016	47.415	0.172	0.172	0.000	0.000	0.000	0.000
394	A	395	PRO	0	0.060	0.026	49.691	-0.100	-0.100	0.000	0.000	0.000	0.000
395	A	396	ALA	0	0.020	0.005	50.322	0.004	0.004	0.000	0.000	0.000	0.000
396	A	397	ASP	-1	-0.895	-0.943	51.309	-5.587	-5.587	0.000	0.000	0.000	0.000
397	A	398	PHE	0	-0.007	-0.002	52.460	0.135	0.135	0.000	0.000	0.000	0.000
398	A	399	ASN	0	-0.043	-0.037	54.628	0.026	0.026	0.000	0.000	0.000	0.000
399	A	400	GLY	0	-0.014	0.002	56.969	0.054	0.054	0.000	0.000	0.000	0.000
400	A	401	GLY	0	-0.040	-0.012	52.819	-0.011	-0.011	0.000	0.000	0.000	0.000
401	A	402	SER	0	-0.042	-0.029	49.913	0.017	0.017	0.000	0.000	0.000	0.000
402	A	403	PHE	0	-0.058	-0.017	47.298	-0.114	-0.114	0.000	0.000	0.000	0.000
403	A	404	GLY	0	0.055	0.031	44.405	0.050	0.050	0.000	0.000	0.000	0.000
404	A	405	ARG	1	0.809	0.889	40.198	7.540	7.540	0.000	0.000	0.000	0.000
405	A	406	GLY	0	0.036	0.033	44.797	0.036	0.036	0.000	0.000	0.000	0.000
406	A	407	ASP	-1	-0.890	-0.948	47.654	-6.204	-6.204	0.000	0.000	0.000	0.000
407	A	408	SER	0	-0.013	-0.010	46.233	0.110	0.110	0.000	0.000	0.000	0.000
408	A	409	ASP	-1	-0.820	-0.889	45.653	-6.663	-6.663	0.000	0.000	0.000	0.000
409	A	410	GLU	-1	-0.792	-0.857	41.000	-7.128	-7.128	0.000	0.000	0.000	0.000
410	A	411	TRP	0	-0.059	-0.028	40.615	-0.146	-0.146	0.000	0.000	0.000	0.000
411	A	412	THR	0	0.017	0.013	35.755	0.016	0.016	0.000	0.000	0.000	0.000
412	A	413	PHE	0	-0.036	-0.017	35.966	-0.006	-0.006	0.000	0.000	0.000	0.000
413	A	414	GLY	0	0.056	0.028	32.587	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	415	ALA	0	-0.059	-0.017	29.077	0.051	0.051	0.000	0.000	0.000	0.000
415	A	416	GLN	0	0.007	0.001	24.898	0.056	0.056	0.000	0.000	0.000	0.000
416	A	417	MET	0	-0.066	-0.018	17.996	-0.104	-0.104	0.000	0.000	0.000	0.000
417	A	418	GLU	-1	-0.701	-0.835	20.575	-13.006	-13.006	0.000	0.000	0.000	0.000
418	A	419	ILE	0	-0.027	-0.027	14.511	0.098	0.098	0.000	0.000	0.000	0.000
419	A	420	TRP	0	0.025	0.012	14.823	0.335	0.335	0.000	0.000	0.000	0.000
420	A	421	TRP	-1	-0.846	-0.866	8.414	-25.567	-25.567	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:1:VAL)