FMO DATABASE

FMODB ID: 1VMKZ

Calculation Name: 1CSH-A-Xray549

Preferred Name:

Target Type:

Ligand Name: amidocarboxymethyldethia coenzyme *a | oxaloacetate ion

Ligand 3-letter code: AMX | OAA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1CSH

Chain ID: A

ChEMBL ID:

UniProt ID: P23007

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	435
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7907742.369995
FMO2-HF: Nuclear repulsion	7738740.221091
FMO2-HF: Total energy	-169002.148904
FMO2-MP2: Total energy	-169494.633139

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
7.729	10.727	0.207	-1.602	-1.601	-0.012

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.908

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	5	ASN	0	-0.030	-0.029	2.840	-12.498	-9.551	0.208	-1.598	-1.556	-0.012
4	A	6	LEU	0	0.017	0.030	5.282	2.967	3.018	-0.001	-0.004	-0.045	0.000
5	A	7	LYS	1	0.824	0.910	8.522	25.749	25.749	0.000	0.000	0.000	0.000
6	A	8	ASP	-1	-0.807	-0.900	5.679	-41.343	-41.343	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.027	-0.008	8.126	2.755	2.755	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.034	0.009	10.437	2.452	2.452	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.014	-0.005	11.939	1.850	1.850	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.037	-0.013	11.576	1.581	1.581	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.060	-0.033	14.221	1.394	1.394	0.000	0.000	0.000	0.000
12	A	14	ILE	0	0.033	0.015	16.296	1.282	1.282	0.000	0.000	0.000	0.000
13	A	15	PRO	0	0.009	0.006	17.704	1.018	1.018	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.908	0.965	16.960	18.282	18.282	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.792	-0.859	20.874	-12.882	-12.882	0.000	0.000	0.000	0.000
16	A	18	GLN	0	-0.005	-0.012	22.142	0.685	0.685	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.007	0.005	24.449	0.648	0.648	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.863	0.905	24.522	13.056	13.056	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.036	0.019	25.909	0.569	0.569	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.894	0.943	28.696	10.435	10.435	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.027	-0.027	29.985	0.430	0.430	0.000	0.000	0.000	0.000
22	A	24	PHE	0	0.023	0.012	31.632	0.336	0.336	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.968	0.971	32.444	9.752	9.752	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.021	-0.004	34.185	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.036	-0.013	36.021	0.032	0.032	0.000	0.000	0.000	0.000
26	A	28	HIS	0	0.047	0.035	37.152	0.274	0.274	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.017	0.006	37.737	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.056	-0.022	38.506	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.004	-0.015	40.537	0.282	0.282	0.000	0.000	0.000	0.000
30	A	32	ALA	0	0.004	0.007	41.669	-0.125	-0.125	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.038	0.016	38.837	0.056	0.056	0.000	0.000	0.000	0.000
32	A	34	GLY	0	-0.027	-0.023	42.201	-0.061	-0.061	0.000	0.000	0.000	0.000
33	A	35	GLN	0	-0.017	-0.002	45.107	0.090	0.090	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.042	0.011	44.917	-0.103	-0.103	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.048	0.018	48.297	0.107	0.107	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.089	0.034	50.886	-0.114	-0.114	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.848	-0.924	52.498	-6.005	-6.005	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.115	-0.032	46.120	-0.100	-0.100	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.040	-0.026	47.723	-0.176	-0.176	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.015	-0.015	49.248	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.006	0.008	49.366	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	44	GLY	0	-0.031	-0.021	45.896	-0.136	-0.136	0.000	0.000	0.000	0.000
43	A	45	MET	0	0.031	-0.004	42.013	-0.250	-0.250	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.856	0.938	43.235	7.093	7.093	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.051	0.023	43.216	0.155	0.155	0.000	0.000	0.000	0.000
46	A	48	MET	0	-0.042	-0.006	42.435	0.062	0.062	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.909	0.947	38.498	7.632	7.632	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.004	0.000	38.502	0.036	0.036	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.027	-0.004	33.065	-0.071	-0.071	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.013	0.001	28.911	0.097	0.097	0.000	0.000	0.000	0.000
51	A	53	TYR	0	-0.065	-0.053	27.470	-0.092	-0.092	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.895	-0.949	24.202	-11.862	-11.862	0.000	0.000	0.000	0.000
53	A	55	THR	0	-0.072	-0.033	22.130	-0.183	-0.183	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.038	-0.065	24.398	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.041	0.019	27.526	0.181	0.181	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.066	-0.032	31.208	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.785	-0.875	34.190	-8.274	-8.274	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.029	-0.034	36.769	0.021	0.021	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.870	-0.929	39.935	-7.316	-7.316	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.888	-0.954	35.727	-8.885	-8.885	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.030	-0.022	35.631	-0.190	-0.190	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.114	-0.044	29.523	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.853	0.917	29.229	10.032	10.032	0.000	0.000	0.000	0.000
64	A	66	PHE	0	0.012	-0.008	24.240	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.808	0.901	20.164	14.602	14.602	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.024	0.026	24.617	-0.129	-0.129	0.000	0.000	0.000	0.000
67	A	69	PHE	0	0.011	0.005	22.040	0.392	0.392	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.006	-0.019	26.628	0.048	0.048	0.000	0.000	0.000	0.000
69	A	71	ILE	0	0.055	0.013	27.553	-0.390	-0.390	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.059	0.020	27.697	-0.356	-0.356	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.830	-0.871	26.366	-11.081	-11.081	0.000	0.000	0.000	0.000
72	A	74	CYS	0	-0.032	-0.015	23.440	-0.599	-0.599	0.000	0.000	0.000	0.000
73	A	75	GLN	0	-0.013	-0.021	23.141	-0.388	-0.388	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.946	0.979	24.644	10.649	10.649	0.000	0.000	0.000	0.000
75	A	77	LEU	0	-0.039	-0.030	21.122	-0.249	-0.249	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.004	0.013	18.360	-0.824	-0.824	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.007	-0.005	14.668	0.640	0.640	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.861	0.950	17.720	13.746	13.746	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.007	0.007	18.250	-0.874	-0.874	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.009	-0.011	19.363	0.309	0.309	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.013	-0.008	20.356	0.377	0.377	0.000	0.000	0.000	0.000
82	A	84	GLY	0	-0.027	0.001	22.872	0.520	0.520	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.957	-0.987	24.144	-10.419	-10.419	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.858	-0.944	25.087	-11.239	-11.239	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.067	-0.027	21.381	-0.555	-0.555	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.034	0.004	16.501	0.228	0.228	0.000	0.000	0.000	0.000
87	A	89	PRO	0	0.003	0.015	19.074	-0.532	-0.532	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.760	-0.873	14.763	-18.096	-18.096	0.000	0.000	0.000	0.000
89	A	91	GLY	0	-0.014	-0.017	15.358	-1.183	-1.183	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.011	0.011	16.363	-0.159	-0.159	0.000	0.000	0.000	0.000
91	A	93	PHE	0	0.019	0.007	14.666	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	94	TRP	0	0.047	0.013	8.234	-1.672	-1.672	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.003	0.031	15.027	-0.182	-0.182	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.008	-0.005	18.144	0.393	0.393	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.030	0.014	14.744	0.487	0.487	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.028	-0.036	12.938	0.411	0.411	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.011	0.004	16.242	0.295	0.295	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.051	-0.028	13.422	-0.508	-0.508	0.000	0.000	0.000	0.000
99	A	101	ILE	0	0.030	0.004	16.528	-0.382	-0.382	0.000	0.000	0.000	0.000
100	A	102	PRO	0	-0.060	-0.002	12.618	-0.532	-0.532	0.000	0.000	0.000	0.000
101	A	103	THR	0	0.018	-0.021	9.439	0.713	0.713	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.071	0.020	11.460	-0.975	-0.975	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.829	-0.885	6.522	-26.870	-26.870	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.020	-0.003	7.308	-1.883	-1.883	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.022	0.013	8.842	-0.292	-0.292	0.000	0.000	0.000	0.000
106	A	108	SER	0	0.025	-0.002	9.741	-0.727	-0.727	0.000	0.000	0.000	0.000
107	A	109	TRP	0	-0.030	-0.016	4.807	0.163	0.163	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.046	0.024	8.415	0.337	0.337	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.022	-0.027	11.360	0.509	0.509	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.888	0.927	6.951	35.508	35.508	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.872	-0.902	8.922	-31.199	-31.199	0.000	0.000	0.000	0.000
112	A	114	TRP	0	0.042	-0.026	11.153	1.324	1.324	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.004	-0.008	14.418	0.998	0.998	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.801	0.886	8.853	31.805	31.805	0.000	0.000	0.000	0.000
115	A	117	ARG	1	0.777	0.875	11.425	23.773	23.773	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.022	0.003	16.634	1.055	1.055	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.005	0.003	19.729	0.377	0.377	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.019	-0.013	22.284	-0.103	-0.103	0.000	0.000	0.000	0.000
119	A	121	PRO	0	0.044	0.043	25.697	0.102	0.102	0.000	0.000	0.000	0.000
120	A	122	SER	0	0.048	0.000	27.897	0.199	0.199	0.000	0.000	0.000	0.000
121	A	123	HIS	0	0.012	0.019	29.512	0.410	0.410	0.000	0.000	0.000	0.000
122	A	124	VAL	0	0.031	0.013	29.195	0.270	0.270	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.003	-0.004	29.840	0.168	0.168	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.003	-0.014	32.479	0.297	0.297	0.000	0.000	0.000	0.000
125	A	127	MET	0	-0.050	-0.006	33.954	0.322	0.322	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.014	-0.016	31.258	0.157	0.157	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.808	-0.896	35.456	-8.961	-8.961	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.073	-0.031	37.823	0.392	0.392	0.000	0.000	0.000	0.000
129	A	131	PHE	0	-0.016	-0.002	35.706	0.175	0.175	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.009	0.019	40.832	0.031	0.031	0.000	0.000	0.000	0.000
131	A	133	THR	0	0.040	-0.008	42.785	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	134	ASN	0	-0.013	-0.002	43.865	-0.114	-0.114	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.039	0.005	40.102	0.033	0.033	0.000	0.000	0.000	0.000
134	A	136	HIS	0	0.053	0.021	38.929	-0.278	-0.278	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.054	0.015	36.303	-0.174	-0.174	0.000	0.000	0.000	0.000
136	A	138	MET	0	0.007	0.007	33.414	-0.349	-0.349	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.011	-0.008	35.592	-0.131	-0.131	0.000	0.000	0.000	0.000
138	A	140	GLN	0	-0.020	-0.015	35.993	-0.290	-0.290	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.016	0.003	29.281	-0.225	-0.225	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.024	-0.026	31.831	-0.343	-0.343	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.030	0.021	33.212	-0.153	-0.153	0.000	0.000	0.000	0.000
142	A	144	ALA	0	0.015	-0.002	30.917	-0.107	-0.107	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.042	-0.023	27.579	-0.344	-0.344	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.030	-0.031	29.288	-0.217	-0.217	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.005	-0.003	31.469	-0.078	-0.078	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.017	-0.004	25.392	-0.150	-0.150	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.049	-0.031	26.695	-0.275	-0.275	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.029	-0.031	27.983	-0.055	-0.055	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.875	-0.926	23.616	-12.210	-12.210	0.000	0.000	0.000	0.000
150	A	152	SER	0	-0.103	-0.050	23.354	-0.563	-0.563	0.000	0.000	0.000	0.000
151	A	153	ASN	0	0.030	-0.002	18.959	0.668	0.668	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.067	-0.043	21.887	-0.046	-0.046	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.030	0.004	23.284	0.301	0.301	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.872	0.944	21.819	13.797	13.797	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.056	0.028	22.350	0.241	0.241	0.000	0.000	0.000	0.000
156	A	158	TYR	0	-0.048	-0.030	24.492	0.348	0.348	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.026	-0.002	27.527	0.391	0.391	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.943	-0.976	25.723	-11.695	-11.695	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.021	0.003	28.341	0.005	0.005	0.000	0.000	0.000	0.000
160	A	162	ILE	0	-0.064	-0.026	22.059	-0.084	-0.084	0.000	0.000	0.000	0.000
161	A	163	ASN	0	0.026	0.006	24.649	0.158	0.158	0.000	0.000	0.000	0.000
162	A	164	ARG	1	1.016	0.986	24.274	9.944	9.944	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.050	-0.033	22.667	-0.416	-0.416	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.874	0.921	17.039	16.574	16.574	0.000	0.000	0.000	0.000
165	A	167	TYR	0	0.030	0.028	19.921	-0.454	-0.454	0.000	0.000	0.000	0.000
166	A	168	TRP	0	0.045	0.016	13.326	-0.371	-0.371	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.832	-0.902	15.176	-19.318	-19.318	0.000	0.000	0.000	0.000
168	A	170	PHE	0	0.017	0.008	16.145	-1.083	-1.083	0.000	0.000	0.000	0.000
169	A	171	VAL	0	0.021	0.015	18.890	0.037	0.037	0.000	0.000	0.000	0.000
170	A	172	TYR	0	0.017	-0.001	10.030	-0.163	-0.163	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.772	-0.863	13.106	-24.155	-24.155	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.693	-0.828	16.309	-14.379	-14.379	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.008	0.004	17.993	0.510	0.510	0.000	0.000	0.000	0.000
174	A	176	MET	0	-0.043	0.001	11.532	0.412	0.412	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.843	-0.920	16.073	-18.227	-18.227	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.027	-0.012	18.376	0.578	0.578	0.000	0.000	0.000	0.000
177	A	179	ILE	0	0.002	-0.013	18.060	0.605	0.605	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.003	0.009	17.081	0.302	0.302	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.869	0.946	19.069	15.625	15.625	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.004	0.007	22.567	0.705	0.705	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.020	0.008	21.993	0.641	0.641	0.000	0.000	0.000	0.000
182	A	184	CYS	0	-0.002	0.011	23.598	0.266	0.266	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.001	0.006	26.040	0.493	0.493	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.027	0.014	28.147	0.448	0.448	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.028	0.029	28.571	0.431	0.431	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.823	0.912	30.169	9.750	9.750	0.000	0.000	0.000	0.000
187	A	189	ILE	0	-0.013	0.003	32.039	0.314	0.314	0.000	0.000	0.000	0.000
188	A	190	TYR	0	-0.049	-0.032	33.266	0.260	0.260	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.851	0.906	31.211	10.057	10.057	0.000	0.000	0.000	0.000
190	A	192	ASN	0	-0.042	-0.036	35.708	0.176	0.176	0.000	0.000	0.000	0.000
191	A	193	LEU	0	-0.027	-0.001	37.948	0.259	0.259	0.000	0.000	0.000	0.000
192	A	194	TYR	0	-0.009	-0.006	37.515	0.297	0.297	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.778	0.892	36.457	8.434	8.434	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.083	0.060	38.571	-0.150	-0.150	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.013	0.010	39.763	0.135	0.135	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.073	-0.031	36.215	-0.177	-0.177	0.000	0.000	0.000	0.000
197	A	199	SER	0	0.025	0.004	31.550	-0.157	-0.157	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.002	-0.005	27.357	0.060	0.060	0.000	0.000	0.000	0.000
199	A	201	GLY	0	-0.024	-0.002	28.575	-0.220	-0.220	0.000	0.000	0.000	0.000
200	A	202	ALA	0	-0.015	-0.022	23.939	-0.070	-0.070	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.003	0.004	18.506	0.011	0.011	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.796	-0.886	19.423	-16.039	-16.039	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.001	-0.011	14.818	-0.648	-0.648	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.798	0.883	12.820	19.839	19.839	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.007	0.029	16.419	-0.073	-0.073	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.755	-0.861	17.093	-15.850	-15.850	0.000	0.000	0.000	0.000
207	A	209	TRP	0	-0.030	-0.045	17.629	0.755	0.755	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.030	0.005	19.327	0.807	0.807	0.000	0.000	0.000	0.000
209	A	211	HIS	0	-0.010	-0.003	21.647	0.565	0.565	0.000	0.000	0.000	0.000
210	A	212	ASN	0	-0.021	-0.013	19.184	1.022	1.022	0.000	0.000	0.000	0.000
211	A	213	PHE	0	0.026	0.015	22.821	0.539	0.539	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.045	0.013	25.259	0.343	0.343	0.000	0.000	0.000	0.000
213	A	215	ASN	0	0.006	0.010	24.774	0.753	0.753	0.000	0.000	0.000	0.000
214	A	216	MET	0	-0.003	0.005	23.691	0.375	0.375	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.046	-0.027	28.195	0.449	0.449	0.000	0.000	0.000	0.000
216	A	218	GLY	0	-0.021	0.003	30.594	0.374	0.374	0.000	0.000	0.000	0.000
217	A	219	TYR	0	-0.065	-0.051	31.248	0.329	0.329	0.000	0.000	0.000	0.000
218	A	220	THR	0	0.005	-0.014	30.433	-0.306	-0.306	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.839	-0.908	31.385	-9.392	-9.392	0.000	0.000	0.000	0.000
220	A	222	PRO	0	0.052	0.014	28.616	-0.245	-0.245	0.000	0.000	0.000	0.000
221	A	223	GLN	0	0.012	0.002	28.719	-0.400	-0.400	0.000	0.000	0.000	0.000
222	A	224	PHE	0	0.025	0.011	30.831	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.023	-0.009	24.801	-0.138	-0.138	0.000	0.000	0.000	0.000
224	A	226	GLU	-1	-0.798	-0.879	25.025	-12.767	-12.767	0.000	0.000	0.000	0.000
225	A	227	LEU	0	-0.016	0.002	27.413	-0.159	-0.159	0.000	0.000	0.000	0.000
226	A	228	MET	0	-0.018	-0.003	26.090	-0.109	-0.109	0.000	0.000	0.000	0.000
227	A	229	ARG	1	0.789	0.857	21.622	13.381	13.381	0.000	0.000	0.000	0.000
228	A	230	LEU	0	0.025	0.032	24.657	-0.279	-0.279	0.000	0.000	0.000	0.000
229	A	231	TYR	0	0.012	-0.006	27.089	0.103	0.103	0.000	0.000	0.000	0.000
230	A	232	LEU	0	0.002	-0.013	23.815	0.134	0.134	0.000	0.000	0.000	0.000
231	A	233	THR	0	0.013	0.018	23.373	-0.483	-0.483	0.000	0.000	0.000	0.000
232	A	234	ILE	0	-0.022	-0.011	25.005	0.045	0.045	0.000	0.000	0.000	0.000
233	A	235	HIS	1	0.823	0.916	28.395	10.433	10.433	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.012	0.018	24.178	0.260	0.260	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.743	-0.840	25.538	-12.152	-12.152	0.000	0.000	0.000	0.000
236	A	238	HIS	0	-0.058	-0.060	27.630	0.316	0.316	0.000	0.000	0.000	0.000
237	A	239	GLU	-1	-0.820	-0.882	29.878	-9.079	-9.079	0.000	0.000	0.000	0.000
238	A	240	GLY	0	0.032	0.001	30.916	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.021	0.004	31.920	0.120	0.120	0.000	0.000	0.000	0.000
240	A	242	ASN	0	-0.084	-0.038	31.372	0.311	0.311	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.075	0.030	34.494	-0.195	-0.195	0.000	0.000	0.000	0.000
242	A	244	SER	0	0.021	0.016	31.814	-0.181	-0.181	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.012	0.008	30.155	-0.234	-0.234	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.020	-0.008	31.113	-0.135	-0.135	0.000	0.000	0.000	0.000
245	A	247	THR	0	-0.031	-0.032	33.770	0.069	0.069	0.000	0.000	0.000	0.000
246	A	248	SER	0	-0.048	-0.036	28.559	-0.186	-0.186	0.000	0.000	0.000	0.000
247	A	249	HIS	0	-0.037	-0.023	28.918	-0.466	-0.466	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.019	0.013	30.717	-0.059	-0.059	0.000	0.000	0.000	0.000
249	A	251	VAL	0	0.012	0.020	31.907	0.051	0.051	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.068	0.029	28.824	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.144	-0.081	29.335	-0.118	-0.118	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.049	-0.032	31.482	0.070	0.070	0.000	0.000	0.000	0.000
253	A	255	LEU	0	-0.039	-0.019	27.917	0.021	0.021	0.000	0.000	0.000	0.000
254	A	256	SER	0	0.029	0.031	29.784	0.044	0.044	0.000	0.000	0.000	0.000
255	A	257	ASP	-1	-0.779	-0.875	26.073	-11.663	-11.663	0.000	0.000	0.000	0.000
256	A	258	PRO	0	0.007	-0.013	22.376	0.341	0.341	0.000	0.000	0.000	0.000
257	A	259	TYR	0	0.021	0.025	21.722	0.092	0.092	0.000	0.000	0.000	0.000
258	A	260	LEU	0	0.009	0.000	27.164	0.334	0.334	0.000	0.000	0.000	0.000
259	A	261	SER	0	-0.024	-0.038	27.882	0.390	0.390	0.000	0.000	0.000	0.000
260	A	262	PHE	0	-0.012	-0.015	26.680	0.165	0.165	0.000	0.000	0.000	0.000
261	A	263	ALA	0	0.022	0.016	28.824	0.190	0.190	0.000	0.000	0.000	0.000
262	A	264	ALA	0	0.009	0.009	31.792	0.314	0.314	0.000	0.000	0.000	0.000
263	A	265	ALA	0	0.004	-0.003	30.289	0.257	0.257	0.000	0.000	0.000	0.000
264	A	266	MET	0	-0.045	0.003	29.801	0.163	0.163	0.000	0.000	0.000	0.000
265	A	267	ASN	0	0.015	0.022	33.198	0.164	0.164	0.000	0.000	0.000	0.000
266	A	268	GLY	0	0.017	0.015	35.844	0.247	0.247	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.052	-0.037	31.632	0.178	0.178	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.018	-0.006	35.578	0.105	0.105	0.000	0.000	0.000	0.000
269	A	271	GLY	0	0.038	0.028	38.257	0.249	0.249	0.000	0.000	0.000	0.000
270	A	272	PRO	0	0.011	-0.017	40.745	-0.109	-0.109	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.040	-0.010	42.981	0.041	0.041	0.000	0.000	0.000	0.000
272	A	274	HIS	0	-0.011	0.000	34.688	-0.321	-0.321	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.058	0.028	35.874	0.088	0.088	0.000	0.000	0.000	0.000
274	A	276	LEU	0	0.014	0.015	36.843	-0.036	-0.036	0.000	0.000	0.000	0.000
275	A	277	ALA	0	0.013	0.006	39.676	0.169	0.169	0.000	0.000	0.000	0.000
276	A	278	ASN	0	-0.011	-0.017	35.320	0.261	0.261	0.000	0.000	0.000	0.000
277	A	279	GLN	0	0.034	0.030	39.556	-0.081	-0.081	0.000	0.000	0.000	0.000
278	A	280	GLU	-1	-0.871	-0.941	41.596	-6.918	-6.918	0.000	0.000	0.000	0.000
279	A	281	VAL	0	-0.018	-0.007	42.573	0.200	0.200	0.000	0.000	0.000	0.000
280	A	282	LEU	0	0.045	0.023	41.951	0.144	0.144	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.006	0.018	44.775	0.181	0.181	0.000	0.000	0.000	0.000
282	A	284	TRP	0	-0.012	-0.022	47.438	0.128	0.128	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.016	-0.004	45.319	0.157	0.157	0.000	0.000	0.000	0.000
284	A	286	SER	0	0.001	-0.013	47.627	0.103	0.103	0.000	0.000	0.000	0.000
285	A	287	GLN	0	-0.007	0.012	50.219	0.127	0.127	0.000	0.000	0.000	0.000
286	A	288	LEU	0	0.016	0.038	51.572	0.101	0.101	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.013	-0.023	49.852	0.070	0.070	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.821	0.904	53.175	6.113	6.113	0.000	0.000	0.000	0.000
289	A	291	ASP	-1	-0.943	-0.975	56.166	-5.480	-5.480	0.000	0.000	0.000	0.000
290	A	292	LEU	0	-0.064	-0.046	56.576	0.106	0.106	0.000	0.000	0.000	0.000
291	A	293	GLY	0	0.002	0.021	57.662	0.050	0.050	0.000	0.000	0.000	0.000
292	A	294	ALA	0	-0.071	-0.052	53.792	0.010	0.010	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.966	-0.966	53.919	-5.893	-5.893	0.000	0.000	0.000	0.000
294	A	296	ALA	0	0.013	0.018	55.457	0.115	0.115	0.000	0.000	0.000	0.000
295	A	297	SER	0	0.001	-0.033	56.744	-0.058	-0.058	0.000	0.000	0.000	0.000
296	A	298	ASP	-1	-0.820	-0.924	56.291	-5.829	-5.829	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.857	-0.905	58.098	-5.292	-5.292	0.000	0.000	0.000	0.000
298	A	300	LYS	1	0.891	0.945	60.200	5.117	5.117	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.016	0.008	53.701	-0.056	-0.056	0.000	0.000	0.000	0.000
300	A	302	ARG	1	0.846	0.900	56.866	5.486	5.486	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.839	-0.909	58.644	-5.165	-5.165	0.000	0.000	0.000	0.000
302	A	304	TYR	0	-0.017	-0.003	52.720	0.029	0.029	0.000	0.000	0.000	0.000
303	A	305	ILE	0	-0.004	-0.007	53.366	-0.078	-0.078	0.000	0.000	0.000	0.000
304	A	306	TRP	0	-0.003	-0.018	55.821	-0.062	-0.062	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.024	-0.005	58.886	-0.042	-0.042	0.000	0.000	0.000	0.000
306	A	308	THR	0	-0.033	-0.001	52.563	-0.023	-0.023	0.000	0.000	0.000	0.000
307	A	309	LEU	0	-0.029	-0.014	53.285	-0.019	-0.019	0.000	0.000	0.000	0.000
308	A	310	ASN	0	-0.011	-0.013	56.492	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	311	SER	0	-0.083	-0.039	57.511	0.099	0.099	0.000	0.000	0.000	0.000
310	A	312	GLY	0	-0.019	-0.005	57.149	-0.031	-0.031	0.000	0.000	0.000	0.000
311	A	313	ARG	1	0.905	0.966	52.642	5.665	5.665	0.000	0.000	0.000	0.000
312	A	314	VAL	0	0.001	-0.005	47.694	0.042	0.042	0.000	0.000	0.000	0.000
313	A	315	VAL	0	0.039	0.018	48.512	0.027	0.027	0.000	0.000	0.000	0.000
314	A	316	PRO	0	-0.009	0.012	44.858	-0.112	-0.112	0.000	0.000	0.000	0.000
315	A	317	GLY	0	0.046	0.006	42.167	0.013	0.013	0.000	0.000	0.000	0.000
316	A	318	TYR	0	-0.019	-0.016	43.068	-0.091	-0.091	0.000	0.000	0.000	0.000
317	A	319	GLY	0	0.048	0.043	45.022	0.056	0.056	0.000	0.000	0.000	0.000
318	A	320	HIS	0	0.008	-0.003	37.067	-0.056	-0.056	0.000	0.000	0.000	0.000
319	A	321	ALA	0	0.014	0.012	40.493	0.183	0.183	0.000	0.000	0.000	0.000
320	A	322	VAL	0	0.000	-0.001	38.272	0.194	0.194	0.000	0.000	0.000	0.000
321	A	323	LEU	0	0.004	0.015	37.416	0.114	0.114	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.802	0.880	41.076	7.531	7.531	0.000	0.000	0.000	0.000
323	A	325	LYS	1	0.882	0.941	41.608	7.417	7.417	0.000	0.000	0.000	0.000
324	A	326	THR	0	0.037	0.015	40.570	0.009	0.009	0.000	0.000	0.000	0.000
325	A	327	ASP	-1	-0.733	-0.827	35.887	-9.176	-9.176	0.000	0.000	0.000	0.000
326	A	328	PRO	0	0.034	0.021	33.818	0.048	0.048	0.000	0.000	0.000	0.000
327	A	329	ARG	1	0.880	0.908	31.760	9.459	9.459	0.000	0.000	0.000	0.000
328	A	330	TYR	0	-0.022	0.002	34.366	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	331	THR	0	-0.018	-0.019	36.685	0.146	0.146	0.000	0.000	0.000	0.000
330	A	332	CYS	0	0.004	0.019	31.457	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	333	GLN	0	-0.014	-0.030	33.917	-0.199	-0.199	0.000	0.000	0.000	0.000
332	A	334	ARG	1	0.985	1.005	35.457	7.514	7.514	0.000	0.000	0.000	0.000
333	A	335	GLU	-1	-0.973	-0.987	33.928	-8.978	-8.978	0.000	0.000	0.000	0.000
334	A	336	PHE	0	0.062	0.020	30.606	0.142	0.142	0.000	0.000	0.000	0.000
335	A	337	ALA	0	0.017	-0.002	34.927	0.055	0.055	0.000	0.000	0.000	0.000
336	A	338	LEU	0	-0.055	-0.037	38.283	0.146	0.146	0.000	0.000	0.000	0.000
337	A	339	LYS	1	0.889	0.956	35.136	8.478	8.478	0.000	0.000	0.000	0.000
338	A	340	HIS	1	0.873	0.940	32.154	9.399	9.399	0.000	0.000	0.000	0.000
339	A	341	LEU	0	0.013	0.035	37.220	0.024	0.024	0.000	0.000	0.000	0.000
340	A	342	PRO	0	0.001	0.000	40.454	0.170	0.170	0.000	0.000	0.000	0.000
341	A	343	SER	0	-0.031	-0.029	43.031	0.230	0.230	0.000	0.000	0.000	0.000
342	A	344	ASP	-1	-0.783	-0.871	43.295	-7.125	-7.125	0.000	0.000	0.000	0.000
343	A	345	PRO	0	0.020	-0.010	45.288	0.014	0.014	0.000	0.000	0.000	0.000
344	A	346	MET	0	0.008	0.025	45.053	0.038	0.038	0.000	0.000	0.000	0.000
345	A	347	PHE	0	-0.003	-0.009	42.043	-0.040	-0.040	0.000	0.000	0.000	0.000
346	A	348	LYS	1	0.913	0.960	44.337	6.546	6.546	0.000	0.000	0.000	0.000
347	A	349	LEU	0	0.080	0.051	47.612	0.051	0.051	0.000	0.000	0.000	0.000
348	A	350	VAL	0	0.009	0.003	42.993	0.059	0.059	0.000	0.000	0.000	0.000
349	A	351	ALA	0	-0.089	-0.054	45.391	0.001	0.001	0.000	0.000	0.000	0.000
350	A	352	GLN	0	-0.051	-0.035	46.776	-0.038	-0.038	0.000	0.000	0.000	0.000
351	A	353	LEU	0	0.047	0.012	48.575	0.067	0.067	0.000	0.000	0.000	0.000
352	A	354	TYR	0	-0.070	-0.023	44.267	0.030	0.030	0.000	0.000	0.000	0.000
353	A	355	LYS	1	0.941	0.963	48.167	6.311	6.311	0.000	0.000	0.000	0.000
354	A	356	ILE	0	-0.019	0.014	51.508	0.110	0.110	0.000	0.000	0.000	0.000
355	A	357	VAL	0	0.044	0.013	49.388	0.083	0.083	0.000	0.000	0.000	0.000
356	A	358	PRO	0	-0.020	-0.006	48.377	0.058	0.058	0.000	0.000	0.000	0.000
357	A	359	ASN	0	-0.024	-0.033	51.030	0.090	0.090	0.000	0.000	0.000	0.000
358	A	360	VAL	0	0.017	0.020	54.485	0.099	0.099	0.000	0.000	0.000	0.000
359	A	361	LEU	0	-0.033	-0.020	49.593	0.046	0.046	0.000	0.000	0.000	0.000
360	A	362	LEU	0	-0.063	-0.033	52.836	0.015	0.015	0.000	0.000	0.000	0.000
361	A	363	GLU	-1	-0.829	-0.884	55.215	-5.340	-5.340	0.000	0.000	0.000	0.000
362	A	364	GLN	0	0.003	-0.002	55.265	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	365	GLY	0	0.012	0.014	56.781	0.045	0.045	0.000	0.000	0.000	0.000
364	A	366	LYS	1	0.919	0.960	54.293	5.851	5.851	0.000	0.000	0.000	0.000
365	A	367	ALA	0	-0.032	-0.005	49.856	-0.093	-0.093	0.000	0.000	0.000	0.000
366	A	368	LYS	1	0.957	0.969	48.018	6.296	6.296	0.000	0.000	0.000	0.000
367	A	369	ASN	0	-0.009	-0.009	43.285	0.071	0.071	0.000	0.000	0.000	0.000
368	A	370	PRO	0	0.039	0.038	47.367	-0.039	-0.039	0.000	0.000	0.000	0.000
369	A	371	TRP	0	0.029	0.018	44.560	0.022	0.022	0.000	0.000	0.000	0.000
370	A	372	PRO	0	0.010	0.019	42.667	-0.039	-0.039	0.000	0.000	0.000	0.000
371	A	373	ASN	0	-0.018	-0.034	39.143	-0.255	-0.255	0.000	0.000	0.000	0.000
372	A	374	VAL	0	-0.017	-0.021	33.622	0.070	0.070	0.000	0.000	0.000	0.000
373	A	375	ASP	-1	-0.790	-0.912	36.698	-8.852	-8.852	0.000	0.000	0.000	0.000
374	A	376	ALA	0	-0.027	-0.007	38.775	0.104	0.104	0.000	0.000	0.000	0.000
375	A	377	HIS	0	-0.030	-0.021	38.238	0.241	0.241	0.000	0.000	0.000	0.000
376	A	378	SER	0	-0.009	0.003	34.987	0.004	0.004	0.000	0.000	0.000	0.000
377	A	379	GLY	0	0.004	-0.004	36.712	-0.133	-0.133	0.000	0.000	0.000	0.000
378	A	380	VAL	0	0.040	0.015	38.905	-0.011	-0.011	0.000	0.000	0.000	0.000
379	A	381	LEU	0	-0.047	-0.016	34.569	0.007	0.007	0.000	0.000	0.000	0.000
380	A	382	LEU	0	-0.019	-0.011	33.198	-0.125	-0.125	0.000	0.000	0.000	0.000
381	A	383	GLN	0	0.018	-0.006	36.833	-0.033	-0.033	0.000	0.000	0.000	0.000
382	A	384	TYR	0	-0.032	-0.006	37.817	0.179	0.179	0.000	0.000	0.000	0.000
383	A	385	TYR	0	-0.011	-0.009	34.484	0.043	0.043	0.000	0.000	0.000	0.000
384	A	386	GLY	0	0.034	0.019	37.425	-0.115	-0.115	0.000	0.000	0.000	0.000
385	A	387	MET	0	-0.033	0.017	32.789	0.032	0.032	0.000	0.000	0.000	0.000
386	A	388	THR	0	0.015	0.009	38.095	0.055	0.055	0.000	0.000	0.000	0.000
387	A	389	GLU	-1	-0.740	-0.833	38.918	-8.119	-8.119	0.000	0.000	0.000	0.000
388	A	390	MET	0	0.047	0.012	39.494	-0.205	-0.205	0.000	0.000	0.000	0.000
389	A	391	ASN	0	-0.023	-0.018	39.950	-0.108	-0.108	0.000	0.000	0.000	0.000
390	A	392	TYR	0	-0.018	-0.044	31.716	-0.164	-0.164	0.000	0.000	0.000	0.000
391	A	393	TYR	0	-0.036	-0.029	35.103	-0.263	-0.263	0.000	0.000	0.000	0.000
392	A	394	THR	0	-0.011	-0.005	34.421	-0.213	-0.213	0.000	0.000	0.000	0.000
393	A	395	VAL	0	0.031	0.012	30.966	-0.276	-0.276	0.000	0.000	0.000	0.000
394	A	396	LEU	0	-0.006	0.008	29.777	-0.437	-0.437	0.000	0.000	0.000	0.000
395	A	397	PHE	0	-0.072	-0.026	29.221	-0.412	-0.412	0.000	0.000	0.000	0.000
396	A	398	GLY	0	0.038	-0.008	29.422	-0.289	-0.289	0.000	0.000	0.000	0.000
397	A	399	VAL	0	-0.020	-0.019	24.662	-0.343	-0.343	0.000	0.000	0.000	0.000
398	A	400	SER	0	-0.025	-0.018	24.666	-0.461	-0.461	0.000	0.000	0.000	0.000
399	A	401	ARG	1	0.807	0.917	24.923	10.336	10.336	0.000	0.000	0.000	0.000
400	A	402	ALA	0	0.042	0.015	23.260	-0.075	-0.075	0.000	0.000	0.000	0.000
401	A	403	LEU	0	-0.041	-0.016	19.502	-0.456	-0.456	0.000	0.000	0.000	0.000
402	A	404	GLY	0	0.019	0.007	21.465	-0.528	-0.528	0.000	0.000	0.000	0.000
403	A	405	VAL	0	-0.002	0.002	23.812	-0.243	-0.243	0.000	0.000	0.000	0.000
404	A	406	LEU	0	0.002	0.006	21.034	-0.014	-0.014	0.000	0.000	0.000	0.000
405	A	407	ALA	0	0.009	0.014	19.611	-0.496	-0.496	0.000	0.000	0.000	0.000
406	A	408	GLN	0	0.065	0.028	20.600	-0.499	-0.499	0.000	0.000	0.000	0.000
407	A	409	LEU	0	-0.015	0.019	23.288	0.179	0.179	0.000	0.000	0.000	0.000
408	A	410	ILE	0	0.001	-0.005	16.699	0.036	0.036	0.000	0.000	0.000	0.000
409	A	411	TRP	0	-0.012	-0.020	17.949	0.321	0.321	0.000	0.000	0.000	0.000
410	A	412	SER	0	-0.007	-0.023	21.807	0.478	0.478	0.000	0.000	0.000	0.000
411	A	413	ARG	1	0.848	0.929	22.778	12.007	12.007	0.000	0.000	0.000	0.000
412	A	414	ALA	0	-0.003	0.002	19.886	0.136	0.136	0.000	0.000	0.000	0.000
413	A	415	LEU	0	-0.032	-0.014	21.755	0.080	0.080	0.000	0.000	0.000	0.000
414	A	416	GLY	0	-0.046	-0.014	24.872	0.509	0.509	0.000	0.000	0.000	0.000
415	A	417	PHE	0	-0.044	-0.015	27.192	0.449	0.449	0.000	0.000	0.000	0.000
416	A	418	PRO	0	-0.012	0.000	29.534	-0.124	-0.124	0.000	0.000	0.000	0.000
417	A	419	LEU	0	0.047	0.022	32.568	-0.062	-0.062	0.000	0.000	0.000	0.000
418	A	420	GLU	-1	-0.819	-0.894	34.509	-8.885	-8.885	0.000	0.000	0.000	0.000
419	A	421	ARG	1	0.905	0.941	36.204	7.513	7.513	0.000	0.000	0.000	0.000
420	A	422	PRO	0	0.051	0.033	39.654	0.162	0.162	0.000	0.000	0.000	0.000
421	A	423	LYS	1	0.913	0.954	42.362	6.542	6.542	0.000	0.000	0.000	0.000
422	A	424	SER	0	0.027	0.018	46.152	0.003	0.003	0.000	0.000	0.000	0.000
423	A	425	MET	0	0.015	-0.005	48.368	0.028	0.028	0.000	0.000	0.000	0.000
424	A	426	SER	0	0.015	0.013	52.060	-0.040	-0.040	0.000	0.000	0.000	0.000
425	A	427	THR	0	0.065	0.028	55.067	-0.046	-0.046	0.000	0.000	0.000	0.000
426	A	428	ALA	0	0.091	0.060	57.656	0.014	0.014	0.000	0.000	0.000	0.000
427	A	429	GLY	0	-0.038	-0.016	57.110	0.057	0.057	0.000	0.000	0.000	0.000
428	A	430	LEU	0	-0.016	-0.017	53.753	-0.019	-0.019	0.000	0.000	0.000	0.000
429	A	431	GLU	-1	-0.856	-0.928	57.047	-5.236	-5.236	0.000	0.000	0.000	0.000
430	A	432	LYS	1	0.935	0.963	60.334	5.124	5.124	0.000	0.000	0.000	0.000
431	A	433	LEU	0	-0.079	-0.039	54.419	0.027	0.027	0.000	0.000	0.000	0.000
432	A	434	SER	0	-0.066	-0.030	58.569	-0.050	-0.050	0.000	0.000	0.000	0.000
433	A	435	ALA	0	-0.027	-0.024	60.558	0.058	0.058	0.000	0.000	0.000	0.000
434	A	436	GLY	0	-0.034	-0.014	63.320	0.058	0.058	0.000	0.000	0.000	0.000
435	A	437	GLY	-1	-0.951	-0.954	64.023	-4.999	-4.999	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)