FMO DATABASE

FMODB ID: 9QVY2

Calculation Name: 1EI6-A-Xray549

Preferred Name:

Target Type:

Ligand Name: l(+)-tartaric acid | phosphonoformic acid | zinc ion

Ligand 3-letter code: TLA | PPF | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EI6

Chain ID: A

ChEMBL ID:

UniProt ID: Q51782

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	406
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6991836.859592
FMO2-HF: Nuclear repulsion	6837064.107504
FMO2-HF: Total energy	-154772.752088
FMO2-MP2: Total energy	-155224.620331

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-127.063	-124.716	6.42	-3.389	-5.378	0.003

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.917

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	4	LEU	0	-0.001	0.004	3.143	-2.479	0.035	0.055	-1.232	-1.338	-0.005
4	A	5	ILE	0	0.025	0.025	5.310	2.321	2.357	-0.001	-0.005	-0.030	0.000
12	A	13	ARG	1	0.906	0.956	2.018	32.969	32.400	6.369	-2.131	-3.670	0.008
13	A	14	LEU	0	-0.005	0.002	4.290	3.234	3.378	-0.001	-0.016	-0.127	0.000
14	A	15	SER	0	-0.012	-0.006	4.767	-3.411	-3.266	-0.001	-0.002	-0.141	0.000
15	A	16	SER	0	-0.057	-0.046	4.913	-3.607	-3.530	-0.001	-0.003	-0.072	0.000
5	A	6	SER	0	0.000	-0.001	9.005	0.506	0.506	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.006	-0.008	12.045	0.742	0.742	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.028	-0.031	14.858	0.301	0.301	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.022	-0.009	16.821	0.483	0.483	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.770	0.875	13.984	16.114	16.114	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.001	-0.006	8.993	-1.225	-1.225	0.000	0.000	0.000	0.000
11	A	12	TYR	0	0.078	0.036	8.182	1.089	1.089	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.014	0.012	6.837	0.653	0.653	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.029	0.034	10.675	-0.550	-0.550	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.034	-0.023	11.536	0.440	0.440	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.007	-0.007	13.858	0.226	0.226	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.001	0.000	15.729	0.115	0.115	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.014	-0.011	18.480	0.400	0.400	0.000	0.000	0.000	0.000
22	A	23	CYS	0	-0.047	-0.013	22.295	0.154	0.154	0.000	0.000	0.000	0.000
23	A	24	VAL	0	0.024	-0.012	24.822	0.257	0.257	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.739	-0.881	28.082	-9.139	-9.139	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.007	-0.020	30.463	0.248	0.248	0.000	0.000	0.000	0.000
26	A	27	CYS	0	-0.081	-0.008	29.599	0.276	0.276	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.825	-0.912	31.016	-8.729	-8.729	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.006	-0.022	29.475	0.115	0.115	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.776	-0.877	32.472	-7.998	-7.998	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.083	-0.053	33.716	0.142	0.142	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.029	0.011	28.310	0.055	0.055	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.055	-0.028	32.577	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	34	GLN	0	-0.023	-0.035	34.812	0.169	0.169	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.013	0.011	34.391	0.152	0.152	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.018	-0.001	30.776	0.053	0.053	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.029	-0.014	35.264	0.024	0.024	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.037	-0.007	38.775	0.184	0.184	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.015	-0.011	37.880	0.121	0.121	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.092	-0.051	37.192	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.015	-0.004	31.807	-0.124	-0.124	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.013	0.009	32.395	-0.119	-0.119	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.023	-0.005	23.008	-0.208	-0.208	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.042	-0.045	26.131	-0.313	-0.313	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.021	0.004	28.586	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.942	-0.969	27.515	-10.460	-10.460	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.012	0.002	22.659	-0.223	-0.223	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.026	-0.013	24.467	-0.557	-0.557	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.002	0.009	25.389	-0.190	-0.190	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.062	-0.034	21.162	-0.382	-0.382	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.001	0.003	20.129	-0.798	-0.798	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.045	-0.042	19.117	0.200	0.200	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.001	-0.003	21.519	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.002	0.003	20.474	0.146	0.146	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.025	-0.011	24.691	0.324	0.324	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.050	0.027	25.213	-0.247	-0.247	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.815	-0.870	26.169	-9.265	-9.265	0.000	0.000	0.000	0.000
57	A	58	CYS	0	-0.067	-0.013	26.234	-0.255	-0.255	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.007	0.007	26.527	0.062	0.062	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.012	0.024	29.155	0.169	0.169	0.000	0.000	0.000	0.000
60	A	61	PRO	0	0.092	0.032	32.857	-0.065	-0.065	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.017	0.012	32.264	-0.196	-0.196	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.043	-0.037	32.877	0.139	0.139	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.031	0.011	30.647	-0.195	-0.195	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.040	0.022	29.341	-0.505	-0.505	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.023	0.019	28.487	-0.358	-0.358	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.017	0.039	26.775	-0.691	-0.691	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.061	0.043	24.944	-0.756	-0.756	0.000	0.000	0.000	0.000
68	A	69	LEU	0	0.058	0.025	23.504	-0.535	-0.535	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.004	0.008	22.768	-0.422	-0.422	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.044	-0.026	20.063	-0.636	-0.636	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.001	0.009	18.645	-0.769	-0.769	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.034	-0.037	18.310	-0.632	-0.632	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.028	0.039	17.368	-0.565	-0.565	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.014	-0.008	18.352	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.042	0.029	21.549	0.202	0.202	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.013	-0.006	25.400	-0.097	-0.097	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.066	-0.027	28.091	0.009	0.009	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.015	-0.001	22.224	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	HIS	0	0.006	-0.008	23.937	0.173	0.173	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.038	0.016	25.778	0.152	0.152	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.025	-0.011	28.687	0.457	0.457	0.000	0.000	0.000	0.000
82	A	83	CYS	0	0.007	-0.003	30.093	-0.121	-0.121	0.000	0.000	0.000	0.000
83	A	84	GLY	0	0.014	-0.004	32.688	0.196	0.196	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.036	-0.032	34.371	-0.353	-0.353	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.036	-0.016	36.445	0.009	0.009	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.019	0.025	37.188	-0.080	-0.080	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.022	-0.024	40.143	0.125	0.125	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.760	-0.850	42.203	-7.244	-7.244	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.033	-0.026	43.703	0.042	0.042	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.977	-0.973	42.737	-7.140	-7.140	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.078	-0.090	44.822	0.161	0.161	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.052	-0.018	47.312	0.087	0.087	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.940	-0.961	46.016	-6.490	-6.490	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.889	-0.953	44.187	-6.670	-6.670	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.000	0.008	38.726	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.004	-0.018	38.526	-0.144	-0.144	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.066	-0.015	33.454	-0.202	-0.202	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.056	-0.037	33.728	-0.293	-0.293	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.819	-0.907	33.169	-9.289	-9.289	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.075	0.025	28.184	-0.061	-0.061	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.853	0.935	29.406	8.429	8.429	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.019	-0.010	31.882	0.011	0.011	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.008	0.008	25.113	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.748	0.831	27.197	9.469	9.469	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.003	0.012	21.829	-0.174	-0.174	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.019	0.006	18.841	0.308	0.308	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.047	0.016	19.183	-0.393	-0.393	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.020	-0.003	12.827	-0.484	-0.484	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.011	-0.005	14.365	-1.123	-1.123	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.056	0.032	16.184	-0.574	-0.574	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.846	-0.912	13.728	-17.948	-17.948	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.027	-0.013	10.522	-1.820	-1.820	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.015	0.021	12.121	-1.067	-1.067	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.785	0.880	14.741	16.627	16.627	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.078	-0.031	9.525	-0.353	-0.353	0.000	0.000	0.000	0.000
116	A	117	GLY	0	-0.022	-0.010	9.913	-2.583	-2.583	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.031	-0.022	8.106	0.435	0.435	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.007	0.010	11.586	1.527	1.527	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.016	-0.007	14.148	-0.168	-0.168	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.004	-0.001	16.279	0.843	0.843	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.013	-0.015	19.574	-0.301	-0.301	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.008	0.015	22.320	0.412	0.412	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.010	-0.022	25.483	-0.126	-0.126	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.057	0.027	28.133	0.223	0.223	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.938	0.952	31.573	8.690	8.690	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.797	-0.880	31.477	-9.886	-9.886	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.857	0.907	31.994	7.957	7.957	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.013	0.012	27.726	-0.099	-0.099	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.891	0.958	27.516	9.727	9.727	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.005	-0.001	27.430	-0.501	-0.501	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.013	0.005	27.922	-0.124	-0.124	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.002	-0.013	23.375	-0.381	-0.381	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.031	0.011	22.769	-0.635	-0.635	0.000	0.000	0.000	0.000
134	A	135	HIS	0	0.018	0.012	24.181	-0.115	-0.115	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.067	-0.045	21.420	-0.536	-0.536	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.014	0.008	18.735	-0.692	-0.692	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.921	0.958	18.812	13.890	13.890	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.045	0.012	18.483	-0.995	-0.995	0.000	0.000	0.000	0.000
139	A	140	ILE	0	-0.021	0.013	20.053	0.596	0.596	0.000	0.000	0.000	0.000
140	A	141	CYS	0	-0.051	-0.017	22.221	-0.190	-0.190	0.000	0.000	0.000	0.000
141	A	142	PHE	0	0.033	0.002	24.862	0.474	0.474	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.014	-0.038	27.903	-0.109	-0.109	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.010	0.003	30.648	0.094	0.094	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.865	-0.927	32.832	-8.199	-8.199	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.830	0.910	34.036	8.446	8.446	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.018	0.018	33.125	-0.065	-0.065	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.866	-0.944	34.111	-7.947	-7.947	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.117	-0.065	35.803	0.139	0.139	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.062	-0.011	29.748	-0.122	-0.122	0.000	0.000	0.000	0.000
150	A	151	ASN	0	0.011	-0.009	31.375	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.027	0.007	26.693	-0.333	-0.333	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.989	-0.988	27.158	-10.142	-10.142	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.907	-0.956	27.841	-9.823	-9.823	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.003	0.006	27.034	-0.414	-0.414	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.025	0.020	24.047	-0.410	-0.410	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.057	-0.037	24.726	-0.255	-0.255	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.869	-0.934	27.291	-9.348	-9.348	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.042	-0.031	30.594	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.045	0.023	28.089	0.018	0.018	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.022	0.010	31.433	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.032	-0.017	34.764	0.110	0.110	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.724	0.833	24.838	11.475	11.475	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.024	-0.003	30.414	-0.130	-0.130	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.012	0.008	32.665	0.099	0.099	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.061	-0.019	35.298	0.125	0.125	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.005	-0.001	37.505	-0.061	-0.061	0.000	0.000	0.000	0.000
167	A	168	VAL	0	0.042	0.019	37.188	-0.184	-0.184	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.043	-0.004	35.753	0.227	0.227	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.029	0.022	38.964	0.009	0.009	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.030	0.012	38.152	-0.147	-0.147	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.059	-0.031	38.929	-0.141	-0.141	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.018	-0.026	39.393	0.144	0.144	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.037	0.014	37.147	-0.174	-0.174	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.834	-0.928	35.725	-8.034	-8.034	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.044	-0.015	34.295	-0.259	-0.259	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.010	-0.017	31.731	-0.349	-0.349	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.845	-0.911	30.847	-9.114	-9.114	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.045	0.004	31.205	-0.329	-0.329	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.028	-0.002	26.639	-0.264	-0.264	0.000	0.000	0.000	0.000
180	A	181	PHE	0	0.006	0.003	25.724	-0.419	-0.419	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.041	0.028	26.985	-0.390	-0.390	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.015	0.002	27.851	-0.201	-0.201	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.043	0.012	23.810	-0.365	-0.365	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.017	-0.009	23.138	-0.562	-0.562	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.023	0.033	24.471	-0.224	-0.224	0.000	0.000	0.000	0.000
186	A	187	LEU	0	0.017	0.002	21.530	-0.263	-0.263	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.063	-0.030	18.222	-0.579	-0.579	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.054	-0.051	20.096	-0.366	-0.366	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.092	-0.035	22.551	0.631	0.631	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.706	-0.834	19.915	-12.941	-12.941	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.809	0.899	11.060	20.837	20.837	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.007	-0.001	15.658	-1.116	-1.116	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.821	-0.888	10.438	-24.470	-24.470	0.000	0.000	0.000	0.000
194	A	195	PHE	0	0.026	0.014	12.099	-0.609	-0.609	0.000	0.000	0.000	0.000
195	A	196	MET	0	-0.019	0.003	14.144	0.842	0.842	0.000	0.000	0.000	0.000
196	A	197	TYR	0	-0.015	-0.018	17.849	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.000	0.001	20.037	0.430	0.430	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.030	-0.023	23.403	0.067	0.067	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.049	0.024	26.363	0.149	0.149	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.029	-0.024	29.839	0.148	0.148	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.828	-0.910	33.053	-8.380	-8.380	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.003	-0.003	35.123	0.262	0.262	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.013	0.008	37.071	0.228	0.228	0.000	0.000	0.000	0.000
204	A	205	GLN	0	0.076	0.033	33.048	0.378	0.378	0.000	0.000	0.000	0.000
205	A	206	HIS	0	-0.031	-0.020	38.098	0.014	0.014	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.863	0.943	40.630	7.063	7.063	0.000	0.000	0.000	0.000
207	A	208	HIS	0	-0.024	0.007	41.069	0.174	0.174	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.035	0.035	40.561	-0.193	-0.193	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.030	0.011	37.770	0.014	0.014	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.061	0.036	39.668	0.165	0.165	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.074	-0.039	41.584	0.140	0.140	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.029	0.003	41.904	-0.169	-0.169	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.823	-0.925	41.822	-6.961	-6.961	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.019	0.003	38.615	-0.212	-0.212	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.023	-0.026	37.350	-0.361	-0.361	0.000	0.000	0.000	0.000
216	A	217	ALA	0	0.033	0.020	37.168	-0.198	-0.198	0.000	0.000	0.000	0.000
217	A	218	PHE	0	-0.014	-0.012	33.616	-0.180	-0.180	0.000	0.000	0.000	0.000
218	A	219	TYR	0	0.016	-0.037	31.118	-0.237	-0.237	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.037	0.029	32.507	-0.283	-0.283	0.000	0.000	0.000	0.000
220	A	221	MET	0	-0.056	0.007	32.428	-0.346	-0.346	0.000	0.000	0.000	0.000
221	A	222	MET	0	0.011	0.011	29.059	-0.350	-0.350	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.797	-0.882	28.502	-10.281	-10.281	0.000	0.000	0.000	0.000
223	A	224	SER	0	0.005	0.001	28.591	-0.341	-0.341	0.000	0.000	0.000	0.000
224	A	225	TYR	0	-0.068	-0.049	26.966	-0.267	-0.267	0.000	0.000	0.000	0.000
225	A	226	PHE	0	0.026	0.002	24.145	-0.472	-0.472	0.000	0.000	0.000	0.000
226	A	227	LYS	1	0.894	0.944	23.786	9.748	9.748	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.898	0.931	24.689	9.680	9.680	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.029	-0.033	20.804	-0.382	-0.382	0.000	0.000	0.000	0.000
229	A	230	HIS	0	0.007	0.008	20.143	-1.067	-1.067	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.881	-0.931	20.656	-11.259	-11.259	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.069	-0.026	20.215	-0.175	-0.175	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.008	0.000	17.295	-0.700	-0.700	0.000	0.000	0.000	0.000
233	A	234	ALA	0	-0.016	0.002	15.644	-1.093	-1.093	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.018	0.002	11.545	0.460	0.460	0.000	0.000	0.000	0.000
235	A	236	VAL	0	-0.030	-0.021	15.259	0.258	0.258	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.003	0.001	16.584	0.142	0.142	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.021	-0.006	18.669	0.201	0.201	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.014	-0.027	22.119	0.043	0.043	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.004	0.017	23.976	0.201	0.201	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.748	-0.899	26.451	-10.159	-10.159	0.000	0.000	0.000	0.000
241	A	242	HIS	1	0.753	0.873	27.971	9.243	9.243	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.072	0.040	31.234	-0.038	-0.038	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.116	-0.048	33.689	0.092	0.092	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.015	-0.014	37.199	0.167	0.167	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.004	-0.006	40.626	0.026	0.026	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.741	0.854	40.663	7.300	7.300	0.000	0.000	0.000	0.000
247	A	248	THR	0	0.026	0.021	46.224	0.055	0.055	0.000	0.000	0.000	0.000
248	A	249	ASP	-1	-0.765	-0.858	49.760	-5.648	-5.648	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.025	-0.030	51.898	-0.075	-0.075	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.064	-0.027	53.637	0.034	0.034	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.005	0.006	51.319	0.028	0.028	0.000	0.000	0.000	0.000
252	A	253	ARG	1	0.857	0.905	52.017	5.325	5.325	0.000	0.000	0.000	0.000
253	A	254	PRO	0	0.005	0.003	50.032	-0.055	-0.055	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.037	-0.024	49.384	0.223	0.223	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.008	-0.010	49.247	-0.153	-0.153	0.000	0.000	0.000	0.000
256	A	257	LEU	0	-0.007	0.014	49.299	0.132	0.132	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.004	-0.005	50.251	-0.128	-0.128	0.000	0.000	0.000	0.000
258	A	259	LEU	0	0.047	0.014	47.379	0.105	0.105	0.000	0.000	0.000	0.000
259	A	260	GLN	0	-0.057	-0.040	51.585	-0.097	-0.097	0.000	0.000	0.000	0.000
260	A	261	ASP	-1	-0.790	-0.890	53.283	-5.476	-5.476	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.037	-0.017	53.412	0.104	0.104	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.009	-0.005	51.140	0.062	0.062	0.000	0.000	0.000	0.000
263	A	264	ASP	-1	-0.845	-0.926	55.732	-5.477	-5.477	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.055	-0.026	58.304	0.109	0.109	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.035	0.006	57.708	0.122	0.122	0.000	0.000	0.000	0.000
266	A	267	TYR	0	-0.017	-0.020	55.540	0.027	0.027	0.000	0.000	0.000	0.000
267	A	268	GLY	0	-0.008	0.001	59.692	0.051	0.051	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.055	0.016	58.650	-0.083	-0.083	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.019	-0.010	56.141	0.033	0.033	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.823	0.917	56.363	5.167	5.167	0.000	0.000	0.000	0.000
271	A	272	THR	0	0.013	0.005	51.630	-0.040	-0.040	0.000	0.000	0.000	0.000
272	A	273	ARG	1	0.844	0.936	47.505	6.402	6.402	0.000	0.000	0.000	0.000
273	A	274	VAL	0	0.000	0.006	47.229	-0.139	-0.139	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.003	0.003	42.273	0.026	0.026	0.000	0.000	0.000	0.000
275	A	276	LEU	0	0.020	0.006	42.815	-0.040	-0.040	0.000	0.000	0.000	0.000
276	A	277	PRO	0	-0.026	-0.010	37.869	-0.048	-0.048	0.000	0.000	0.000	0.000
277	A	278	ILE	0	-0.023	0.005	37.545	-0.270	-0.270	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.022	-0.018	37.694	-0.118	-0.118	0.000	0.000	0.000	0.000
279	A	280	ASP	-1	-0.758	-0.854	38.752	-7.967	-7.967	0.000	0.000	0.000	0.000
280	A	281	PRO	0	0.031	0.018	41.094	0.095	0.095	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.050	-0.045	41.147	0.137	0.137	0.000	0.000	0.000	0.000
282	A	283	VAL	0	-0.079	-0.032	42.736	0.123	0.123	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.080	0.039	45.934	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	285	HIS	0	0.032	0.037	43.963	0.088	0.088	0.000	0.000	0.000	0.000
285	A	286	HIS	0	0.065	0.012	45.652	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	287	GLY	0	-0.016	-0.007	43.023	-0.094	-0.094	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.010	0.000	42.091	-0.194	-0.194	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.016	-0.002	44.137	0.023	0.023	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.069	0.035	41.140	-0.144	-0.144	0.000	0.000	0.000	0.000
290	A	291	SER	0	-0.070	-0.037	40.536	0.124	0.124	0.000	0.000	0.000	0.000
291	A	292	TYR	0	-0.003	-0.001	37.639	-0.052	-0.052	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.008	0.018	40.857	0.024	0.024	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.038	-0.013	40.814	-0.096	-0.096	0.000	0.000	0.000	0.000
294	A	295	VAL	0	0.005	-0.010	43.035	0.118	0.118	0.000	0.000	0.000	0.000
295	A	296	TYR	0	0.049	0.048	41.699	-0.066	-0.066	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.030	-0.028	47.501	0.145	0.145	0.000	0.000	0.000	0.000
297	A	298	ARG	1	0.946	0.984	50.651	5.528	5.528	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.871	-0.938	52.389	-5.892	-5.892	0.000	0.000	0.000	0.000
299	A	300	ALA	0	-0.078	-0.038	54.230	0.050	0.050	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.029	-0.011	54.046	0.098	0.098	0.000	0.000	0.000	0.000
301	A	302	PRO	0	0.019	0.015	54.165	-0.114	-0.114	0.000	0.000	0.000	0.000
302	A	303	GLN	0	0.043	0.005	47.320	-0.058	-0.058	0.000	0.000	0.000	0.000
303	A	304	ARG	1	0.933	0.969	51.219	5.555	5.555	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.848	-0.929	52.620	-5.456	-5.456	0.000	0.000	0.000	0.000
305	A	306	ALA	0	-0.005	0.003	51.892	0.024	0.024	0.000	0.000	0.000	0.000
306	A	307	ILE	0	-0.024	-0.018	47.582	-0.065	-0.065	0.000	0.000	0.000	0.000
307	A	308	ASP	-1	-0.914	-0.964	50.487	-5.836	-5.836	0.000	0.000	0.000	0.000
308	A	309	PHE	0	-0.039	-0.019	53.321	0.032	0.032	0.000	0.000	0.000	0.000
309	A	310	LEU	0	-0.008	-0.014	49.135	0.005	0.005	0.000	0.000	0.000	0.000
310	A	311	ALA	0	-0.015	-0.013	49.564	-0.046	-0.046	0.000	0.000	0.000	0.000
311	A	312	GLY	0	-0.016	0.008	50.797	0.010	0.010	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.072	-0.025	52.166	0.106	0.106	0.000	0.000	0.000	0.000
313	A	314	ALA	0	0.026	0.003	51.569	-0.116	-0.116	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.023	0.015	49.390	0.035	0.035	0.000	0.000	0.000	0.000
315	A	316	VAL	0	-0.029	-0.022	46.686	-0.178	-0.178	0.000	0.000	0.000	0.000
316	A	317	GLU	-1	-0.967	-0.977	40.833	-7.382	-7.382	0.000	0.000	0.000	0.000
317	A	318	ALA	0	-0.021	-0.025	42.563	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	319	VAL	0	0.005	0.008	44.591	-0.039	-0.039	0.000	0.000	0.000	0.000
319	A	320	LEU	0	-0.052	-0.018	39.377	-0.041	-0.041	0.000	0.000	0.000	0.000
320	A	321	THR	0	0.035	0.004	42.800	0.013	0.013	0.000	0.000	0.000	0.000
321	A	322	ARG	1	0.897	0.945	39.769	7.095	7.095	0.000	0.000	0.000	0.000
322	A	323	SER	0	0.066	0.028	38.569	-0.174	-0.174	0.000	0.000	0.000	0.000
323	A	324	GLN	0	0.013	0.008	37.685	-0.195	-0.195	0.000	0.000	0.000	0.000
324	A	325	ALA	0	0.012	0.003	37.390	-0.194	-0.194	0.000	0.000	0.000	0.000
325	A	326	CYS	0	-0.047	0.000	34.391	-0.240	-0.240	0.000	0.000	0.000	0.000
326	A	327	GLN	0	-0.011	-0.003	32.990	-0.243	-0.243	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.897	0.956	32.840	7.814	7.814	0.000	0.000	0.000	0.000
328	A	329	PHE	0	-0.035	-0.035	31.794	-0.088	-0.088	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.841	-0.904	26.496	-11.256	-11.256	0.000	0.000	0.000	0.000
330	A	331	LEU	0	-0.002	0.002	29.488	-0.260	-0.260	0.000	0.000	0.000	0.000
331	A	332	PRO	0	-0.007	-0.013	31.284	0.030	0.030	0.000	0.000	0.000	0.000
332	A	333	GLU	-1	-0.872	-0.971	33.164	-7.892	-7.892	0.000	0.000	0.000	0.000
333	A	334	ASP	-1	-0.799	-0.864	35.182	-8.515	-8.515	0.000	0.000	0.000	0.000
334	A	335	ARG	1	0.781	0.881	31.741	9.287	9.287	0.000	0.000	0.000	0.000
335	A	336	ILE	0	-0.026	-0.006	36.503	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	337	GLY	0	0.047	0.019	39.299	0.096	0.096	0.000	0.000	0.000	0.000
337	A	338	ASP	-1	-0.806	-0.900	42.287	-6.787	-6.787	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.012	-0.008	44.517	-0.013	-0.013	0.000	0.000	0.000	0.000
339	A	340	VAL	0	-0.025	0.003	39.191	-0.110	-0.110	0.000	0.000	0.000	0.000
340	A	341	VAL	0	-0.001	0.004	42.484	0.099	0.099	0.000	0.000	0.000	0.000
341	A	342	LEU	0	-0.003	-0.002	38.439	-0.169	-0.169	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.018	0.008	42.539	0.179	0.179	0.000	0.000	0.000	0.000
343	A	344	GLU	-1	-0.892	-0.960	42.804	-6.494	-6.494	0.000	0.000	0.000	0.000
344	A	345	ARG	1	0.985	0.978	41.678	6.832	6.832	0.000	0.000	0.000	0.000
345	A	346	LEU	0	-0.046	-0.008	43.090	-0.092	-0.092	0.000	0.000	0.000	0.000
346	A	347	THR	0	0.030	0.025	45.449	0.159	0.159	0.000	0.000	0.000	0.000
347	A	348	VAL	0	-0.039	0.007	43.736	-0.192	-0.192	0.000	0.000	0.000	0.000
348	A	349	LEU	0	0.004	-0.001	43.847	0.170	0.170	0.000	0.000	0.000	0.000
349	A	350	GLY	0	0.057	0.015	46.126	-0.112	-0.112	0.000	0.000	0.000	0.000
350	A	351	SER	0	-0.011	-0.016	48.618	0.065	0.065	0.000	0.000	0.000	0.000
351	A	352	ALA	0	-0.004	-0.014	50.335	0.063	0.063	0.000	0.000	0.000	0.000
352	A	353	ALA	0	-0.026	-0.027	53.764	-0.063	-0.063	0.000	0.000	0.000	0.000
353	A	354	ASP	-1	-0.976	-0.985	55.670	-5.313	-5.313	0.000	0.000	0.000	0.000
354	A	355	LYS	1	0.954	0.980	51.921	5.863	5.863	0.000	0.000	0.000	0.000
355	A	356	HIS	0	-0.010	0.008	47.907	-0.095	-0.095	0.000	0.000	0.000	0.000
356	A	357	ASP	-1	-0.824	-0.882	51.762	-5.724	-5.724	0.000	0.000	0.000	0.000
357	A	358	LEU	0	-0.031	-0.038	50.653	-0.127	-0.127	0.000	0.000	0.000	0.000
358	A	359	SER	0	-0.055	-0.045	52.761	-0.015	-0.015	0.000	0.000	0.000	0.000
359	A	360	GLY	0	0.011	0.004	50.082	0.013	0.013	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.060	-0.024	47.730	-0.131	-0.131	0.000	0.000	0.000	0.000
361	A	362	THR	0	-0.017	-0.011	50.291	0.067	0.067	0.000	0.000	0.000	0.000
362	A	363	VAL	0	-0.032	-0.014	46.428	0.065	0.065	0.000	0.000	0.000	0.000
363	A	364	PRO	0	0.011	0.004	48.468	-0.014	-0.014	0.000	0.000	0.000	0.000
364	A	365	LEU	0	0.021	0.026	45.014	-0.124	-0.124	0.000	0.000	0.000	0.000
365	A	366	ARG	1	0.870	0.934	39.151	7.460	7.460	0.000	0.000	0.000	0.000
366	A	367	SER	0	-0.002	-0.030	40.505	-0.085	-0.085	0.000	0.000	0.000	0.000
367	A	368	HIS	1	0.883	0.926	35.902	8.227	8.227	0.000	0.000	0.000	0.000
368	A	369	GLY	0	0.059	0.023	36.523	0.168	0.168	0.000	0.000	0.000	0.000
369	A	370	GLY	0	0.064	0.040	37.068	-0.046	-0.046	0.000	0.000	0.000	0.000
370	A	371	VAL	0	0.005	-0.007	35.691	-0.275	-0.275	0.000	0.000	0.000	0.000
371	A	372	SER	0	-0.028	-0.043	35.789	-0.144	-0.144	0.000	0.000	0.000	0.000
372	A	373	GLU	-1	-0.826	-0.846	35.159	-7.737	-7.737	0.000	0.000	0.000	0.000
373	A	374	GLN	0	0.052	0.007	30.755	-0.319	-0.319	0.000	0.000	0.000	0.000
374	A	375	LYS	1	0.835	0.915	30.360	8.993	8.993	0.000	0.000	0.000	0.000
375	A	376	VAL	0	0.018	0.016	26.349	0.160	0.160	0.000	0.000	0.000	0.000
376	A	377	PRO	0	0.013	0.011	26.477	-0.149	-0.149	0.000	0.000	0.000	0.000
377	A	378	LEU	0	-0.007	0.018	20.261	-0.261	-0.261	0.000	0.000	0.000	0.000
378	A	379	ILE	0	-0.022	-0.006	22.167	0.120	0.120	0.000	0.000	0.000	0.000
379	A	380	PHE	0	0.076	0.031	16.199	-0.472	-0.472	0.000	0.000	0.000	0.000
380	A	381	ASN	0	0.000	0.001	17.561	-0.110	-0.110	0.000	0.000	0.000	0.000
381	A	382	ARG	1	0.917	0.958	14.061	17.027	17.027	0.000	0.000	0.000	0.000
382	A	383	LYS	1	0.873	0.962	17.127	13.549	13.549	0.000	0.000	0.000	0.000
383	A	384	LEU	0	0.040	0.017	14.994	-0.808	-0.808	0.000	0.000	0.000	0.000
384	A	385	VAL	0	-0.023	-0.009	12.347	0.960	0.960	0.000	0.000	0.000	0.000
385	A	386	GLY	0	0.088	0.040	14.521	-0.729	-0.729	0.000	0.000	0.000	0.000
386	A	387	LEU	0	-0.057	-0.019	15.731	0.552	0.552	0.000	0.000	0.000	0.000
387	A	388	ASP	-1	-0.911	-0.958	17.742	-14.834	-14.834	0.000	0.000	0.000	0.000
388	A	389	SER	0	-0.003	-0.010	18.064	0.583	0.583	0.000	0.000	0.000	0.000
389	A	390	PRO	0	-0.005	0.018	20.550	0.240	0.240	0.000	0.000	0.000	0.000
390	A	391	GLY	0	-0.026	-0.029	21.937	0.432	0.432	0.000	0.000	0.000	0.000
391	A	392	ARG	1	0.785	0.865	24.177	10.609	10.609	0.000	0.000	0.000	0.000
392	A	393	LEU	0	0.006	0.023	19.115	-0.110	-0.110	0.000	0.000	0.000	0.000
393	A	394	ARG	1	0.806	0.896	21.890	11.717	11.717	0.000	0.000	0.000	0.000
394	A	395	ASN	0	0.024	0.000	21.510	-0.640	-0.640	0.000	0.000	0.000	0.000
395	A	396	PHE	0	-0.027	-0.023	20.284	-0.433	-0.433	0.000	0.000	0.000	0.000
396	A	397	ASP	-1	-0.755	-0.855	17.551	-14.707	-14.707	0.000	0.000	0.000	0.000
397	A	398	ILE	0	-0.025	-0.007	16.365	-0.953	-0.953	0.000	0.000	0.000	0.000
398	A	399	ILE	0	0.012	0.002	12.784	-0.682	-0.682	0.000	0.000	0.000	0.000
399	A	400	ASP	-1	-0.812	-0.875	12.089	-21.103	-21.103	0.000	0.000	0.000	0.000
400	A	401	LEU	0	-0.014	-0.024	11.725	-1.299	-1.299	0.000	0.000	0.000	0.000
401	A	402	ALA	0	-0.001	-0.010	12.789	-0.509	-0.509	0.000	0.000	0.000	0.000
402	A	403	LEU	0	-0.081	-0.020	8.015	-0.847	-0.847	0.000	0.000	0.000	0.000
403	A	404	ASN	0	-0.070	-0.073	7.332	-5.631	-5.631	0.000	0.000	0.000	0.000
404	A	405	HIS	0	-0.082	-0.029	8.868	-0.695	-0.695	0.000	0.000	0.000	0.000
405	A	406	LEU	0	-0.029	-0.010	9.900	1.563	1.563	0.000	0.000	0.000	0.000
406	A	407	ALA	-1	-0.945	-0.959	10.535	-22.155	-22.155	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)