FMO DATABASE

FMODB ID: Y16K2

Calculation Name: 2PFM-A-Xray547

Preferred Name:

Target Type:

Ligand Name: malonate ion

Ligand 3-letter code: MLI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PFM

Chain ID: A

ChEMBL ID:

UniProt ID: A0A347

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	434
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7361661.760412
FMO2-HF: Nuclear repulsion	7185139.104502
FMO2-HF: Total energy	-176522.65591
FMO2-MP2: Total energy	-177032.595603

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:ILE)

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

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.
-112.925	-106.145	4.234	-2.003	-9.013	-0.068

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.901 / q_NPA : 0.956

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	ARG	1	0.965	0.962	2.890	36.922	33.616	0.032	4.101	-0.828	-0.002
4	A	5	TYR	0	-0.009	-0.021	3.555	7.926	8.387	0.005	-0.084	-0.382	0.000
5	A	6	THR	0	0.052	0.031	2.405	-6.542	-5.370	1.301	-0.632	-1.841	-0.003
6	A	7	ARG	1	0.846	0.926	4.604	25.881	25.913	-0.001	-0.016	-0.015	0.000
316	A	317	ASP	-1	-0.876	-0.944	2.362	-110.209	-102.687	1.895	-4.989	-4.428	-0.060
317	A	318	ALA	0	-0.029	-0.013	4.538	0.004	0.047	-0.001	-0.005	-0.037	0.000
319	A	320	ILE	0	0.012	0.000	2.477	-0.820	0.036	1.003	-0.378	-1.482	-0.003
7	A	8	PRO	0	0.006	-0.014	7.093	-1.528	-1.528	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.806	-0.863	8.929	-22.538	-22.538	0.000	0.000	0.000	0.000
9	A	10	MET	0	0.005	0.023	6.950	0.641	0.641	0.000	0.000	0.000	0.000
10	A	11	GLY	0	-0.020	-0.015	4.976	-1.790	-1.790	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.009	0.004	5.754	0.046	0.046	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.010	0.017	9.191	0.645	0.645	0.000	0.000	0.000	0.000
13	A	14	TRP	0	0.022	0.008	6.238	1.284	1.284	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.039	-0.014	7.694	-0.792	-0.792	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.758	-0.853	8.861	-20.908	-20.908	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.865	-0.923	11.499	-15.912	-15.912	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.049	-0.031	12.003	2.264	2.264	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.830	0.914	12.367	21.292	21.292	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.009	-0.005	14.176	0.935	0.935	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.912	0.953	16.674	16.632	16.632	0.000	0.000	0.000	0.000
21	A	22	ALA	0	0.013	0.014	16.894	0.732	0.732	0.000	0.000	0.000	0.000
22	A	23	TRP	0	-0.036	-0.038	16.585	0.567	0.567	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.007	0.006	20.374	0.519	0.519	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.790	-0.869	21.956	-11.009	-11.009	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.020	-0.007	22.116	0.464	0.464	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.775	-0.889	24.516	-10.853	-10.853	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.004	0.009	26.136	0.491	0.491	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.010	0.004	25.722	0.415	0.415	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.028	0.000	28.681	0.357	0.357	0.000	0.000	0.000	0.000
30	A	31	CYS	0	-0.072	-0.032	30.470	0.409	0.409	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.772	-0.883	31.389	-9.379	-9.379	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.015	0.014	33.140	0.304	0.304	0.000	0.000	0.000	0.000
33	A	34	TRP	0	0.016	-0.004	33.824	0.336	0.336	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.008	0.012	36.657	0.268	0.268	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.990	-0.994	37.225	-7.579	-7.579	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.071	-0.028	38.087	0.208	0.208	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.044	-0.012	40.943	0.218	0.218	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.935	-0.965	40.009	-7.433	-7.433	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.040	-0.011	35.749	0.029	0.029	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.031	-0.015	40.248	0.041	0.041	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.916	0.927	39.451	7.262	7.262	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.940	-0.976	39.114	-7.516	-7.516	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.836	-0.909	37.801	-7.797	-7.797	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.033	0.007	34.571	-0.216	-0.216	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.924	0.984	34.093	7.582	7.582	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.913	0.969	34.660	7.526	7.526	0.000	0.000	0.000	0.000
47	A	48	ILE	0	-0.009	-0.010	30.366	-0.193	-0.193	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.764	0.832	26.765	10.168	10.168	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.991	-0.987	29.994	-9.221	-9.221	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.014	-0.014	30.493	-0.292	-0.292	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.026	-0.001	27.908	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.011	0.000	24.547	-0.448	-0.448	0.000	0.000	0.000	0.000
53	A	54	PHE	0	0.003	-0.022	18.079	-0.161	-0.161	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.827	-0.901	21.754	-13.084	-13.084	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.009	-0.012	15.094	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.881	-0.930	17.921	-15.537	-15.537	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.769	0.846	19.816	11.215	11.215	0.000	0.000	0.000	0.000
58	A	59	ILE	0	-0.011	0.003	18.986	0.270	0.270	0.000	0.000	0.000	0.000
59	A	60	TYR	0	-0.057	-0.058	13.433	-0.029	-0.029	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.823	-0.893	19.242	-11.606	-11.606	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.004	0.012	22.665	0.254	0.254	0.000	0.000	0.000	0.000
62	A	63	GLU	0	-0.066	-0.065	17.362	0.033	0.033	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.771	0.873	17.748	14.994	14.994	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.931	-0.948	22.685	-9.914	-9.914	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.024	-0.025	23.742	0.088	0.088	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.840	0.924	21.697	11.553	11.553	0.000	0.000	0.000	0.000
67	A	68	HIS	0	0.023	0.012	21.495	-0.585	-0.585	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.762	-0.863	16.377	-17.486	-17.486	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.010	0.010	19.758	0.114	0.114	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.013	0.012	22.536	0.459	0.459	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.022	-0.009	21.618	0.388	0.388	0.000	0.000	0.000	0.000
72	A	73	PHE	0	0.012	0.006	20.352	0.184	0.184	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.030	0.005	22.641	0.406	0.406	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.913	0.968	26.216	10.508	10.508	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.049	0.015	23.519	0.309	0.309	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.005	0.011	24.103	0.185	0.185	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.054	-0.030	26.481	0.457	0.457	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.889	-0.930	28.301	-10.109	-10.109	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.036	-0.015	27.577	-0.083	-0.083	0.000	0.000	0.000	0.000
80	A	81	PRO	0	-0.037	-0.032	29.342	0.346	0.346	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.006	-0.003	31.587	-0.124	-0.124	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.015	0.018	29.987	0.130	0.130	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.001	-0.005	33.950	0.112	0.112	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.908	-0.953	36.517	-7.438	-7.438	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.803	-0.900	35.018	-8.298	-8.298	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.900	0.939	32.378	8.454	8.454	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.797	0.896	33.216	7.415	7.415	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.046	-0.042	34.612	0.052	0.052	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.030	0.015	28.020	-0.174	-0.174	0.000	0.000	0.000	0.000
90	A	91	HIS	0	-0.076	-0.070	25.532	0.084	0.084	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.018	0.009	29.808	0.120	0.120	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.047	0.023	33.149	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.059	-0.010	27.151	-0.104	-0.104	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.056	-0.012	26.799	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.030	-0.007	23.265	-0.258	-0.258	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.002	-0.016	20.991	-0.652	-0.652	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.726	-0.840	23.073	-11.286	-11.286	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.014	0.023	21.065	-0.179	-0.179	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.029	-0.019	17.290	-0.533	-0.533	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.753	-0.864	18.351	-16.067	-16.067	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.010	0.012	19.588	-0.424	-0.424	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.039	0.021	17.669	-0.181	-0.181	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.058	-0.018	13.009	-1.006	-1.006	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.002	-0.020	15.623	-1.225	-1.225	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.022	0.022	18.206	-0.159	-0.159	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.014	-0.001	11.686	-0.179	-0.179	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.001	-0.015	12.825	-1.133	-1.133	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.864	0.941	14.869	13.625	13.625	0.000	0.000	0.000	0.000
109	A	110	GLN	0	0.032	0.019	14.386	-0.570	-0.570	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.000	-0.013	11.737	-0.388	-0.388	0.000	0.000	0.000	0.000
111	A	112	ASN	0	0.028	0.018	13.014	-1.301	-1.301	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.852	-0.911	16.247	-14.142	-14.142	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.057	-0.016	11.439	0.340	0.340	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.007	-0.008	11.419	0.343	0.343	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.014	-0.003	15.067	0.524	0.524	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.999	1.010	17.326	15.642	15.642	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.807	-0.899	13.334	-21.055	-21.055	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.030	-0.019	16.937	0.499	0.499	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.879	-0.947	19.475	-12.297	-12.297	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.005	0.010	18.509	1.221	1.221	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.008	-0.011	19.003	0.424	0.424	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.004	-0.001	21.108	0.498	0.498	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.017	0.001	24.405	0.688	0.688	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.076	-0.034	20.752	0.403	0.403	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.059	-0.024	22.488	0.432	0.432	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.052	0.023	25.913	0.404	0.404	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.015	-0.002	27.970	0.561	0.561	0.000	0.000	0.000	0.000
128	A	129	LYS	1	0.801	0.904	26.699	11.596	11.596	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.017	-0.006	29.156	0.271	0.271	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.854	0.931	31.319	9.372	9.372	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.889	-0.927	30.452	-9.974	-9.974	0.000	0.000	0.000	0.000
132	A	133	HIS	0	-0.023	-0.019	31.372	0.385	0.385	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.816	0.914	34.341	7.990	7.990	0.000	0.000	0.000	0.000
134	A	135	TYR	0	0.056	0.011	36.658	0.027	0.027	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.039	-0.032	34.722	0.274	0.274	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.020	-0.011	36.495	-0.220	-0.220	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.009	-0.010	31.743	-0.152	-0.152	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.013	0.016	37.015	0.196	0.196	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.009	0.012	35.503	-0.326	-0.326	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.748	0.836	33.004	9.319	9.319	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.018	0.004	34.151	-0.175	-0.175	0.000	0.000	0.000	0.000
142	A	143	HIS	0	0.033	0.005	33.929	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	144	GLY	0	-0.038	-0.011	32.935	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.015	0.014	33.709	0.021	0.021	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.044	-0.034	37.252	-0.379	-0.379	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.022	0.020	39.076	0.132	0.132	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.792	-0.891	40.158	-6.946	-6.946	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.003	-0.011	39.797	-0.269	-0.269	0.000	0.000	0.000	0.000
149	A	150	THR	0	0.001	0.009	35.547	-0.079	-0.079	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.021	-0.007	36.432	0.016	0.016	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.001	-0.012	27.484	-0.269	-0.269	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.052	0.034	31.441	-0.343	-0.343	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.015	0.007	32.550	-0.200	-0.200	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.806	0.900	28.626	10.212	10.212	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.004	0.003	26.564	-0.429	-0.429	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.058	0.027	28.242	-0.309	-0.309	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.028	-0.016	28.766	-0.136	-0.136	0.000	0.000	0.000	0.000
158	A	159	TRP	0	-0.010	-0.027	23.635	-0.457	-0.457	0.000	0.000	0.000	0.000
159	A	160	TYR	0	0.036	0.004	25.051	-0.614	-0.614	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.865	-0.937	26.674	-10.510	-10.510	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.893	-0.902	23.537	-12.952	-12.952	0.000	0.000	0.000	0.000
162	A	163	MET	0	-0.021	0.000	18.710	-0.510	-0.510	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.913	0.971	23.485	9.949	9.949	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.949	0.978	26.243	11.146	11.146	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.037	-0.035	20.695	0.141	0.141	0.000	0.000	0.000	0.000
166	A	167	VAL	0	0.022	0.017	22.051	-0.442	-0.442	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.869	-0.920	23.307	-11.569	-11.569	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.910	0.941	22.785	12.806	12.806	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.006	-0.009	16.127	-0.232	-0.232	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.944	0.994	21.036	11.806	11.806	0.000	0.000	0.000	0.000
171	A	172	GLN	0	-0.024	-0.018	23.649	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.009	-0.003	19.812	-0.051	-0.051	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.017	-0.018	19.224	-0.478	-0.478	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.036	0.016	20.183	-0.046	-0.046	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.017	0.002	21.952	0.300	0.300	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.004	-0.001	17.479	0.132	0.132	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.724	0.861	20.352	11.706	11.706	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.001	-0.010	22.194	0.681	0.681	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.027	0.016	22.611	-0.757	-0.757	0.000	0.000	0.000	0.000
180	A	181	LYS	1	0.722	0.853	24.555	11.696	11.696	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.031	-0.034	26.281	-0.337	-0.337	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.055	0.029	29.050	0.282	0.282	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.061	0.029	30.458	0.336	0.336	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.075	-0.063	30.222	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.017	-0.022	30.558	-0.197	-0.197	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.015	0.021	31.514	0.137	0.137	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.045	-0.025	32.217	0.084	0.084	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.023	-0.050	32.529	0.333	0.333	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.059	-0.017	36.114	0.133	0.133	0.000	0.000	0.000	0.000
190	A	191	ASN	0	-0.068	-0.032	35.476	0.317	0.317	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.003	-0.005	31.597	-0.054	-0.054	0.000	0.000	0.000	0.000
192	A	193	ASP	-1	-0.784	-0.873	35.880	-8.040	-8.040	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.028	-0.004	35.103	-0.218	-0.218	0.000	0.000	0.000	0.000
194	A	195	PHE	0	-0.101	-0.052	34.840	-0.198	-0.198	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.049	0.029	31.314	-0.175	-0.175	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.777	-0.854	29.365	-10.507	-10.507	0.000	0.000	0.000	0.000
197	A	198	LYS	1	0.902	0.953	30.093	8.149	8.149	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.022	0.017	31.184	-0.146	-0.146	0.000	0.000	0.000	0.000
199	A	200	VAL	0	0.032	0.017	26.078	-0.226	-0.226	0.000	0.000	0.000	0.000
200	A	201	CYS	0	-0.080	-0.034	26.278	-0.527	-0.527	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.918	-0.951	26.809	-9.604	-9.604	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.053	-0.038	27.990	-0.153	-0.153	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.021	0.003	21.959	-0.425	-0.425	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.032	-0.023	23.265	-0.611	-0.611	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.107	-0.052	21.081	-0.450	-0.450	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.805	-0.882	25.205	-10.343	-10.343	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.043	0.015	27.003	-0.398	-0.398	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.034	-0.020	27.190	0.092	0.092	0.000	0.000	0.000	0.000
209	A	210	PRO	0	-0.042	-0.024	29.111	0.210	0.210	0.000	0.000	0.000	0.000
210	A	211	ILE	0	0.011	0.010	31.529	0.336	0.336	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.008	0.013	28.228	-0.380	-0.380	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.038	0.024	27.413	0.284	0.284	0.000	0.000	0.000	0.000
213	A	214	GLN	0	0.039	0.026	25.335	-0.283	-0.283	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.073	-0.047	22.707	-0.226	-0.226	0.000	0.000	0.000	0.000
215	A	216	LEU	0	0.024	0.019	21.242	0.533	0.533	0.000	0.000	0.000	0.000
216	A	217	GLN	0	0.014	0.027	23.197	-0.425	-0.425	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.816	0.828	17.402	15.845	15.845	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.902	-0.945	21.072	-13.200	-13.200	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.915	0.958	21.718	12.086	12.086	0.000	0.000	0.000	0.000
220	A	221	HIS	0	0.091	0.032	16.361	-0.169	-0.169	0.000	0.000	0.000	0.000
221	A	222	ALA	0	0.019	0.025	17.339	-1.120	-1.120	0.000	0.000	0.000	0.000
222	A	223	HIS	0	-0.014	-0.003	19.308	0.083	0.083	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.004	-0.017	13.098	-0.866	-0.866	0.000	0.000	0.000	0.000
224	A	225	MET	0	-0.008	0.004	11.344	-0.946	-0.946	0.000	0.000	0.000	0.000
225	A	226	SER	0	0.000	-0.026	15.516	-0.496	-0.496	0.000	0.000	0.000	0.000
226	A	227	THR	0	-0.047	-0.023	18.278	0.457	0.457	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.009	-0.001	11.460	-0.067	-0.067	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.020	0.006	14.297	-0.529	-0.529	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.032	0.008	15.221	0.405	0.405	0.000	0.000	0.000	0.000
230	A	231	ILE	0	0.029	0.019	15.871	0.479	0.479	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.030	0.007	12.804	0.234	0.234	0.000	0.000	0.000	0.000
232	A	233	THR	0	-0.018	-0.026	14.658	0.126	0.126	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.041	-0.039	17.601	0.675	0.675	0.000	0.000	0.000	0.000
234	A	235	ILE	0	0.012	0.003	14.442	0.508	0.508	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.805	-0.887	16.175	-17.620	-17.620	0.000	0.000	0.000	0.000
236	A	237	LYS	1	0.858	0.903	17.591	13.210	13.210	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.021	0.002	20.167	0.409	0.409	0.000	0.000	0.000	0.000
238	A	239	ALA	0	0.024	0.011	17.581	0.416	0.416	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.053	-0.040	19.666	0.361	0.361	0.000	0.000	0.000	0.000
240	A	241	GLU	-1	-0.836	-0.890	22.011	-10.496	-10.496	0.000	0.000	0.000	0.000
241	A	242	ILE	0	-0.006	0.003	21.236	0.453	0.453	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.891	0.933	18.952	15.673	15.673	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.023	0.000	23.494	0.311	0.311	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.001	-0.008	26.926	0.395	0.395	0.000	0.000	0.000	0.000
245	A	246	GLN	0	0.040	0.021	23.963	0.093	0.093	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.926	0.975	27.560	10.877	10.877	0.000	0.000	0.000	0.000
247	A	248	SER	0	0.011	-0.009	29.286	0.137	0.137	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.878	-0.932	32.070	-9.361	-9.361	0.000	0.000	0.000	0.000
249	A	250	THR	0	-0.044	-0.005	31.751	0.313	0.313	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.849	0.900	30.600	9.950	9.950	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.697	-0.804	31.557	-8.978	-8.978	0.000	0.000	0.000	0.000
252	A	253	VAL	0	0.005	0.006	26.218	0.029	0.029	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.841	-0.905	26.356	-10.609	-10.609	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.754	-0.857	19.503	-16.096	-16.096	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.019	0.002	22.268	0.343	0.343	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.015	-0.014	22.248	-0.553	-0.553	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.024	0.011	22.325	0.483	0.483	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.973	0.968	24.275	10.099	10.099	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.038	0.022	25.455	-0.220	-0.220	0.000	0.000	0.000	0.000
260	A	261	GLN	0	0.010	0.022	20.932	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.926	0.954	22.858	11.957	11.957	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.049	0.033	22.590	-0.604	-0.604	0.000	0.000	0.000	0.000
263	A	264	SER	0	-0.079	-0.046	23.289	-0.246	-0.246	0.000	0.000	0.000	0.000
264	A	265	SER	0	0.041	0.013	24.166	0.212	0.212	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.035	0.023	25.707	0.328	0.328	0.000	0.000	0.000	0.000
266	A	267	MET	0	-0.012	0.003	27.171	0.481	0.481	0.000	0.000	0.000	0.000
267	A	268	PRO	0	0.015	-0.006	28.409	-0.365	-0.365	0.000	0.000	0.000	0.000
268	A	269	HIS	0	0.038	0.020	29.588	-0.160	-0.160	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.872	0.951	25.108	12.203	12.203	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.993	0.997	25.429	10.388	10.388	0.000	0.000	0.000	0.000
271	A	272	ASN	0	0.001	0.013	21.506	0.775	0.775	0.000	0.000	0.000	0.000
272	A	273	PRO	0	0.051	0.050	21.101	-0.241	-0.241	0.000	0.000	0.000	0.000
273	A	274	ILE	0	0.063	0.002	16.724	-0.685	-0.685	0.000	0.000	0.000	0.000
274	A	275	GLY	0	-0.057	-0.045	15.249	-1.539	-1.539	0.000	0.000	0.000	0.000
275	A	276	SER	0	0.024	-0.016	14.862	-1.266	-1.266	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.964	-0.978	16.267	-15.974	-15.974	0.000	0.000	0.000	0.000
277	A	278	ASN	0	-0.037	-0.025	9.059	-1.040	-1.040	0.000	0.000	0.000	0.000
278	A	279	MET	0	-0.029	0.012	11.101	-1.964	-1.964	0.000	0.000	0.000	0.000
279	A	280	THR	0	-0.024	-0.035	12.859	0.002	0.002	0.000	0.000	0.000	0.000
280	A	281	GLY	0	-0.035	-0.010	11.763	0.215	0.215	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.003	-0.010	6.131	-1.106	-1.106	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.046	0.018	9.423	-1.102	-1.102	0.000	0.000	0.000	0.000
283	A	284	ARG	1	0.859	0.942	12.407	19.261	19.261	0.000	0.000	0.000	0.000
284	A	285	VAL	0	-0.004	0.009	6.766	0.988	0.988	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.018	0.014	8.943	0.191	0.191	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.839	0.890	10.943	19.472	19.472	0.000	0.000	0.000	0.000
287	A	288	GLY	0	0.023	0.022	12.892	1.280	1.280	0.000	0.000	0.000	0.000
288	A	289	TYR	0	0.023	0.002	5.826	-0.680	-0.680	0.000	0.000	0.000	0.000
289	A	290	MET	0	-0.005	0.001	12.175	1.180	1.180	0.000	0.000	0.000	0.000
290	A	291	MET	0	-0.022	-0.009	15.564	1.086	1.086	0.000	0.000	0.000	0.000
291	A	292	THR	0	0.046	0.011	13.129	0.389	0.389	0.000	0.000	0.000	0.000
292	A	293	ALA	0	-0.015	-0.011	15.107	0.555	0.555	0.000	0.000	0.000	0.000
293	A	294	TYR	0	-0.031	-0.025	16.751	0.821	0.821	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.960	-0.976	18.708	-15.561	-15.561	0.000	0.000	0.000	0.000
295	A	296	ASN	0	-0.031	-0.012	15.109	0.533	0.533	0.000	0.000	0.000	0.000
296	A	297	VAL	0	-0.027	-0.011	19.450	0.342	0.342	0.000	0.000	0.000	0.000
297	A	298	PRO	0	-0.063	-0.017	22.826	0.468	0.468	0.000	0.000	0.000	0.000
298	A	299	LEU	0	-0.023	-0.010	21.063	0.085	0.085	0.000	0.000	0.000	0.000
299	A	300	TRP	0	-0.065	-0.040	25.104	0.632	0.632	0.000	0.000	0.000	0.000
300	A	301	HIS	0	-0.012	-0.009	28.162	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.888	-0.951	29.281	-9.867	-9.867	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.813	0.882	20.809	13.233	13.233	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.743	-0.838	22.706	-13.173	-13.173	0.000	0.000	0.000	0.000
304	A	305	ILE	0	-0.003	-0.013	19.116	-0.346	-0.346	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.026	-0.031	18.660	-1.118	-1.118	0.000	0.000	0.000	0.000
306	A	307	HIS	0	0.066	0.035	16.878	-0.479	-0.479	0.000	0.000	0.000	0.000
307	A	308	SER	0	0.008	0.016	15.030	-1.467	-1.467	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.077	-0.046	13.340	-1.448	-1.448	0.000	0.000	0.000	0.000
309	A	310	ALA	0	0.065	0.032	11.491	-1.980	-1.980	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.779	-0.864	10.532	-21.340	-21.340	0.000	0.000	0.000	0.000
311	A	312	ARG	1	0.856	0.918	9.147	19.251	19.251	0.000	0.000	0.000	0.000
312	A	313	VAL	0	-0.027	0.003	5.782	-3.336	-3.336	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.007	-0.024	6.500	-4.822	-4.822	0.000	0.000	0.000	0.000
314	A	315	LEU	0	0.007	0.017	9.092	0.297	0.297	0.000	0.000	0.000	0.000
315	A	316	PRO	0	0.054	0.039	5.095	-0.682	-0.682	0.000	0.000	0.000	0.000
318	A	319	THR	0	0.007	-0.002	7.835	1.426	1.426	0.000	0.000	0.000	0.000
320	A	321	ALA	0	-0.016	-0.010	5.109	2.888	2.888	0.000	0.000	0.000	0.000
321	A	322	LEU	0	0.019	0.004	6.403	3.704	3.704	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.028	-0.029	8.787	-0.035	-0.035	0.000	0.000	0.000	0.000
323	A	324	TYR	0	-0.024	0.001	7.144	2.885	2.885	0.000	0.000	0.000	0.000
324	A	325	MET	0	-0.059	-0.043	9.226	2.108	2.108	0.000	0.000	0.000	0.000
325	A	326	LEU	0	0.027	0.021	11.439	1.934	1.934	0.000	0.000	0.000	0.000
326	A	327	ASN	0	-0.046	-0.033	12.346	2.418	2.418	0.000	0.000	0.000	0.000
327	A	328	ARG	1	0.889	0.953	10.943	24.829	24.829	0.000	0.000	0.000	0.000
328	A	329	PHE	0	0.010	-0.014	14.010	1.214	1.214	0.000	0.000	0.000	0.000
329	A	330	GLY	0	0.069	0.041	16.579	1.116	1.116	0.000	0.000	0.000	0.000
330	A	331	ASN	0	-0.028	-0.030	16.400	1.889	1.889	0.000	0.000	0.000	0.000
331	A	332	ILE	0	-0.073	-0.011	16.047	0.652	0.652	0.000	0.000	0.000	0.000
332	A	333	VAL	0	0.040	0.013	19.797	0.749	0.749	0.000	0.000	0.000	0.000
333	A	334	LYS	1	0.909	0.953	21.201	14.326	14.326	0.000	0.000	0.000	0.000
334	A	335	ASN	0	-0.041	-0.024	21.308	0.857	0.857	0.000	0.000	0.000	0.000
335	A	336	LEU	0	-0.029	0.007	23.306	0.161	0.161	0.000	0.000	0.000	0.000
336	A	337	THR	0	0.018	0.018	25.384	0.486	0.486	0.000	0.000	0.000	0.000
337	A	338	VAL	0	0.005	-0.009	28.576	-0.213	-0.213	0.000	0.000	0.000	0.000
338	A	339	TYR	0	-0.064	-0.039	30.692	0.224	0.224	0.000	0.000	0.000	0.000
339	A	340	PRO	0	0.066	0.015	34.385	0.098	0.098	0.000	0.000	0.000	0.000
340	A	341	GLU	-1	-0.836	-0.923	37.159	-8.373	-8.373	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.052	-0.028	34.516	0.393	0.393	0.000	0.000	0.000	0.000
342	A	343	MET	0	-0.042	-0.001	32.453	0.122	0.122	0.000	0.000	0.000	0.000
343	A	344	LYS	1	0.953	0.979	37.290	7.494	7.494	0.000	0.000	0.000	0.000
344	A	345	ARG	1	0.852	0.928	36.485	8.540	8.540	0.000	0.000	0.000	0.000
345	A	346	ASN	0	-0.056	-0.053	35.838	0.264	0.264	0.000	0.000	0.000	0.000
346	A	347	MET	0	-0.010	-0.010	39.773	0.042	0.042	0.000	0.000	0.000	0.000
347	A	348	THR	0	-0.016	0.009	41.960	0.178	0.178	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.836	0.910	37.778	8.138	8.138	0.000	0.000	0.000	0.000
349	A	350	THR	0	0.000	0.022	41.554	-0.049	-0.049	0.000	0.000	0.000	0.000
350	A	351	TYR	0	0.049	0.030	44.440	0.025	0.025	0.000	0.000	0.000	0.000
351	A	352	GLY	0	0.095	0.049	47.179	0.143	0.143	0.000	0.000	0.000	0.000
352	A	353	LEU	0	0.001	0.003	46.021	0.035	0.035	0.000	0.000	0.000	0.000
353	A	354	ILE	0	-0.061	-0.029	42.784	0.004	0.004	0.000	0.000	0.000	0.000
354	A	355	TYR	0	0.017	0.019	45.468	-0.107	-0.107	0.000	0.000	0.000	0.000
355	A	356	SER	0	-0.001	0.001	47.679	0.114	0.114	0.000	0.000	0.000	0.000
356	A	357	GLN	0	-0.036	-0.030	45.293	0.173	0.173	0.000	0.000	0.000	0.000
357	A	358	ARG	1	0.891	0.949	48.548	6.406	6.406	0.000	0.000	0.000	0.000
358	A	359	VAL	0	0.036	0.032	51.517	0.115	0.115	0.000	0.000	0.000	0.000
359	A	360	MET	0	-0.023	-0.004	51.523	0.048	0.048	0.000	0.000	0.000	0.000
360	A	361	LEU	0	-0.026	-0.031	50.097	0.065	0.065	0.000	0.000	0.000	0.000
361	A	362	THR	0	0.051	0.015	54.172	0.092	0.092	0.000	0.000	0.000	0.000
362	A	363	LEU	0	-0.013	-0.016	56.998	0.117	0.117	0.000	0.000	0.000	0.000
363	A	364	ILE	0	-0.044	-0.016	54.661	0.068	0.068	0.000	0.000	0.000	0.000
364	A	365	ASP	-1	-0.922	-0.952	56.828	-5.593	-5.593	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.702	0.829	59.730	5.232	5.232	0.000	0.000	0.000	0.000
366	A	367	GLY	0	-0.019	-0.010	62.091	0.093	0.093	0.000	0.000	0.000	0.000
367	A	368	MET	0	-0.073	0.010	60.130	0.011	0.011	0.000	0.000	0.000	0.000
368	A	369	VAL	0	0.029	0.012	59.390	-0.078	-0.078	0.000	0.000	0.000	0.000
369	A	370	ARG	1	0.944	0.973	49.246	6.241	6.241	0.000	0.000	0.000	0.000
370	A	371	GLU	-1	-0.851	-0.952	55.191	-5.817	-5.817	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.874	-0.938	56.183	-5.141	-5.141	0.000	0.000	0.000	0.000
372	A	373	ALA	0	0.031	0.003	56.313	0.003	0.003	0.000	0.000	0.000	0.000
373	A	374	TYR	0	-0.088	-0.043	48.503	-0.141	-0.141	0.000	0.000	0.000	0.000
374	A	375	ASP	-1	-0.895	-0.957	54.231	-5.838	-5.838	0.000	0.000	0.000	0.000
375	A	376	ILE	0	-0.082	-0.039	56.368	0.060	0.060	0.000	0.000	0.000	0.000
376	A	377	VAL	0	0.012	0.006	52.327	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	378	GLN	0	0.006	-0.002	48.911	0.011	0.011	0.000	0.000	0.000	0.000
378	A	379	PRO	0	-0.012	-0.014	52.437	-0.084	-0.084	0.000	0.000	0.000	0.000
379	A	380	LYS	1	0.862	0.929	54.607	5.425	5.425	0.000	0.000	0.000	0.000
380	A	381	ALA	0	0.001	-0.007	49.314	-0.056	-0.056	0.000	0.000	0.000	0.000
381	A	382	MET	0	-0.049	-0.031	47.139	-0.163	-0.163	0.000	0.000	0.000	0.000
382	A	383	GLU	-1	-0.754	-0.856	51.039	-5.604	-5.604	0.000	0.000	0.000	0.000
383	A	384	ALA	0	0.019	0.019	50.636	-0.007	-0.007	0.000	0.000	0.000	0.000
384	A	385	TRP	0	-0.091	-0.050	42.245	-0.194	-0.194	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.988	-0.990	48.514	-6.104	-6.104	0.000	0.000	0.000	0.000
386	A	387	THR	0	-0.055	-0.050	50.765	0.051	0.051	0.000	0.000	0.000	0.000
387	A	388	GLN	0	-0.104	-0.046	47.745	0.098	0.098	0.000	0.000	0.000	0.000
388	A	389	VAL	0	0.021	0.031	51.021	-0.022	-0.022	0.000	0.000	0.000	0.000
389	A	390	GLN	0	-0.036	-0.032	49.827	-0.197	-0.197	0.000	0.000	0.000	0.000
390	A	391	PHE	0	0.015	-0.001	50.915	0.097	0.097	0.000	0.000	0.000	0.000
391	A	392	LYS	1	0.851	0.941	52.842	5.723	5.723	0.000	0.000	0.000	0.000
392	A	393	GLU	-1	-0.828	-0.929	55.016	-5.592	-5.592	0.000	0.000	0.000	0.000
393	A	394	LEU	0	-0.044	-0.011	54.301	0.110	0.110	0.000	0.000	0.000	0.000
394	A	395	VAL	0	-0.005	-0.014	55.263	0.073	0.073	0.000	0.000	0.000	0.000
395	A	396	GLU	-1	-0.858	-0.920	58.123	-5.374	-5.374	0.000	0.000	0.000	0.000
396	A	397	ALA	0	-0.010	-0.004	60.835	0.109	0.109	0.000	0.000	0.000	0.000
397	A	398	ASP	-1	-0.832	-0.913	60.317	-5.228	-5.228	0.000	0.000	0.000	0.000
398	A	399	GLU	-1	-0.901	-0.960	62.316	-4.805	-4.805	0.000	0.000	0.000	0.000
399	A	400	ARG	1	0.912	0.984	60.381	5.259	5.259	0.000	0.000	0.000	0.000
400	A	401	ILE	0	0.018	0.010	57.710	-0.026	-0.026	0.000	0.000	0.000	0.000
401	A	402	THR	0	0.010	-0.004	61.875	0.018	0.018	0.000	0.000	0.000	0.000
402	A	403	SER	0	-0.067	-0.052	64.049	0.050	0.050	0.000	0.000	0.000	0.000
403	A	404	LYS	1	0.806	0.914	63.085	5.004	5.004	0.000	0.000	0.000	0.000
404	A	405	LEU	0	-0.038	-0.007	57.874	-0.012	-0.012	0.000	0.000	0.000	0.000
405	A	406	THR	0	0.008	-0.019	62.407	0.037	0.037	0.000	0.000	0.000	0.000
406	A	407	GLN	0	-0.032	-0.043	60.501	-0.023	-0.023	0.000	0.000	0.000	0.000
407	A	408	GLU	-1	-0.962	-0.983	60.583	-5.248	-5.248	0.000	0.000	0.000	0.000
408	A	409	GLU	-1	-0.686	-0.790	58.946	-5.254	-5.254	0.000	0.000	0.000	0.000
409	A	410	ILE	0	0.018	0.011	57.288	-0.149	-0.149	0.000	0.000	0.000	0.000
410	A	411	ASN	0	-0.043	-0.035	55.926	-0.157	-0.157	0.000	0.000	0.000	0.000
411	A	412	GLU	-1	-0.901	-0.949	54.675	-5.739	-5.739	0.000	0.000	0.000	0.000
412	A	413	CYS	0	-0.087	-0.037	52.897	-0.168	-0.168	0.000	0.000	0.000	0.000
413	A	414	PHE	0	-0.020	-0.026	50.907	-0.173	-0.173	0.000	0.000	0.000	0.000
414	A	415	ASN	0	-0.003	0.016	50.048	-0.201	-0.201	0.000	0.000	0.000	0.000
415	A	416	TYR	0	0.050	0.006	44.779	-0.110	-0.110	0.000	0.000	0.000	0.000
416	A	417	GLU	-1	-0.945	-0.982	45.876	-6.557	-6.557	0.000	0.000	0.000	0.000
417	A	418	HIS	0	0.038	0.025	47.295	0.018	0.018	0.000	0.000	0.000	0.000
418	A	419	HIS	0	-0.006	-0.016	43.251	0.073	0.073	0.000	0.000	0.000	0.000
419	A	420	MET	0	-0.063	-0.023	41.123	-0.277	-0.277	0.000	0.000	0.000	0.000
420	A	421	GLN	0	-0.025	0.001	43.783	-0.129	-0.129	0.000	0.000	0.000	0.000
421	A	422	HIS	0	0.048	0.012	42.878	-0.050	-0.050	0.000	0.000	0.000	0.000
422	A	423	VAL	0	-0.033	-0.011	38.597	-0.164	-0.164	0.000	0.000	0.000	0.000
423	A	424	ASP	-1	-0.800	-0.880	39.635	-7.644	-7.644	0.000	0.000	0.000	0.000
424	A	425	THR	0	0.015	0.011	41.269	-0.163	-0.163	0.000	0.000	0.000	0.000
425	A	426	ILE	0	-0.038	-0.019	36.364	-0.094	-0.094	0.000	0.000	0.000	0.000
426	A	427	PHE	0	0.009	-0.022	34.353	-0.243	-0.243	0.000	0.000	0.000	0.000
427	A	428	GLU	-1	-0.847	-0.900	37.436	-7.821	-7.821	0.000	0.000	0.000	0.000
428	A	429	ARG	1	0.903	0.958	37.931	7.763	7.763	0.000	0.000	0.000	0.000
429	A	430	LEU	0	-0.046	-0.014	32.815	-0.178	-0.178	0.000	0.000	0.000	0.000
430	A	431	GLY	0	0.020	0.030	33.950	-0.331	-0.331	0.000	0.000	0.000	0.000
431	A	432	LEU	0	-0.111	-0.059	31.448	-0.207	-0.207	0.000	0.000	0.000	0.000
432	A	433	ASN	0	-0.008	-0.028	35.538	-0.132	-0.132	0.000	0.000	0.000	0.000
433	A	434	GLU	-1	-0.908	-0.960	37.516	-8.692	-8.692	0.000	0.000	0.000	0.000
434	A	435	ALA	-1	-0.931	-0.938	41.336	-6.856	-6.856	0.000	0.000	0.000	0.000

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