FMO DATABASE

FMODB ID: 4QK2N

Calculation Name: 1IVH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: flavin-adenine dinucleotide | coenzyme a persulfide

Ligand 3-letter code: FAD | COS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IVH

Chain ID: A

ChEMBL ID:

UniProt ID: P26440

Base Structure: X-ray

Registration Date: 2025-10-03

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	387
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6443338.187129
FMO2-HF: Nuclear repulsion	6292514.909536
FMO2-HF: Total energy	-150823.277592
FMO2-MP2: Total energy	-151253.926131

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:6:VAL)

Summations of interaction energy for fragment #1(A:6:VAL)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
30.632	33.49	-0.017	-1.262	-1.577	-0.006

Interaction energy analysis for fragmet #1(A:6:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.904

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	8	ASP	-1	-0.826	-0.904	3.851	-31.799	-29.502	-0.017	-1.029	-1.251	-0.005
83	A	88	ARG	1	0.721	0.847	3.216	51.882	52.111	0.001	-0.057	-0.172	0.000
262	A	267	GLN	0	0.000	0.002	4.018	0.603	0.710	-0.001	-0.044	-0.061	0.000
266	A	271	ASP	-1	-0.831	-0.895	3.852	-63.261	-63.036	0.000	-0.132	-0.093	-0.001
4	A	9	ALA	0	0.017	-0.003	5.600	3.116	3.116	0.000	0.000	0.000	0.000
5	A	10	ILE	0	-0.011	-0.005	8.534	3.220	3.220	0.000	0.000	0.000	0.000
6	A	11	ASN	0	-0.026	0.002	8.482	3.108	3.108	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.001	0.009	11.910	1.587	1.587	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.009	-0.001	10.990	0.754	0.754	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.015	-0.015	13.999	-0.616	-0.616	0.000	0.000	0.000	0.000
10	A	15	GLU	-1	-0.894	-0.961	13.541	-22.985	-22.985	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.783	-0.873	14.608	-16.994	-16.994	0.000	0.000	0.000	0.000
12	A	17	GLN	0	0.002	-0.016	14.334	-1.363	-1.363	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.858	0.936	10.171	21.603	21.603	0.000	0.000	0.000	0.000
14	A	19	GLN	0	0.010	-0.001	10.674	-1.439	-1.439	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.002	0.027	13.156	-0.414	-0.414	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.795	0.868	7.191	34.664	34.664	0.000	0.000	0.000	0.000
17	A	22	GLN	0	-0.028	-0.023	6.930	-3.747	-3.747	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.032	-0.022	9.800	0.308	0.308	0.000	0.000	0.000	0.000
19	A	24	MET	0	-0.005	0.007	12.335	0.902	0.902	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.024	0.012	7.634	0.399	0.399	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.973	0.985	9.741	20.993	20.993	0.000	0.000	0.000	0.000
22	A	27	PHE	0	0.051	0.022	11.452	1.185	1.185	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.011	-0.004	12.163	1.395	1.395	0.000	0.000	0.000	0.000
24	A	29	GLN	0	-0.020	-0.001	9.124	1.468	1.468	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.901	-0.951	12.082	-16.605	-16.605	0.000	0.000	0.000	0.000
26	A	31	HIS	1	0.795	0.898	15.733	17.533	17.533	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.021	-0.012	15.376	1.056	1.056	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.029	0.010	12.219	0.585	0.585	0.000	0.000	0.000	0.000
29	A	34	PRO	0	-0.013	-0.002	14.210	0.500	0.500	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.914	0.963	16.911	15.086	15.086	0.000	0.000	0.000	0.000
31	A	36	ALA	0	-0.011	0.000	16.081	0.804	0.804	0.000	0.000	0.000	0.000
32	A	37	GLN	0	-0.056	-0.029	18.104	0.380	0.380	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.775	-0.857	20.009	-11.446	-11.446	0.000	0.000	0.000	0.000
34	A	39	ILE	0	-0.042	-0.008	19.769	0.547	0.547	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.733	-0.850	21.223	-13.248	-13.248	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.866	0.904	23.129	12.888	12.888	0.000	0.000	0.000	0.000
37	A	42	SER	0	-0.038	-0.040	25.590	0.626	0.626	0.000	0.000	0.000	0.000
38	A	43	ASN	0	-0.023	-0.002	26.572	0.058	0.058	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.855	-0.933	26.427	-9.921	-9.921	0.000	0.000	0.000	0.000
40	A	45	PHE	0	0.038	0.020	21.339	-0.280	-0.280	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.892	0.932	25.369	10.938	10.938	0.000	0.000	0.000	0.000
42	A	47	ASN	0	-0.013	-0.001	24.165	0.001	0.001	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.010	0.027	24.899	-0.153	-0.153	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.841	0.885	26.238	9.590	9.590	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.931	-0.945	25.745	-11.221	-11.221	0.000	0.000	0.000	0.000
46	A	51	PHE	0	0.015	-0.019	17.753	-0.239	-0.239	0.000	0.000	0.000	0.000
47	A	52	TRP	0	0.000	-0.014	22.484	-0.641	-0.641	0.000	0.000	0.000	0.000
48	A	53	LYS	1	0.961	0.997	25.370	9.735	9.735	0.000	0.000	0.000	0.000
49	A	54	GLN	0	-0.043	-0.014	22.243	-0.649	-0.649	0.000	0.000	0.000	0.000
50	A	55	LEU	0	0.007	-0.011	19.116	-0.398	-0.398	0.000	0.000	0.000	0.000
51	A	56	GLY	0	0.007	0.011	22.237	-0.153	-0.153	0.000	0.000	0.000	0.000
52	A	57	ASN	0	-0.054	-0.027	23.504	0.469	0.469	0.000	0.000	0.000	0.000
53	A	58	LEU	0	-0.044	-0.023	17.966	-0.161	-0.161	0.000	0.000	0.000	0.000
54	A	59	GLY	0	0.050	0.041	21.009	-0.428	-0.428	0.000	0.000	0.000	0.000
55	A	60	VAL	0	0.005	-0.018	17.734	0.166	0.166	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.060	-0.005	21.048	-0.158	-0.158	0.000	0.000	0.000	0.000
57	A	62	GLY	0	0.038	0.006	23.934	0.296	0.296	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.025	0.008	19.086	0.291	0.291	0.000	0.000	0.000	0.000
59	A	64	THR	0	0.021	0.015	23.333	0.307	0.307	0.000	0.000	0.000	0.000
60	A	65	ALA	0	-0.022	-0.013	25.657	0.512	0.512	0.000	0.000	0.000	0.000
61	A	66	PRO	0	0.020	-0.009	28.509	-0.177	-0.177	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.043	0.024	28.686	0.134	0.134	0.000	0.000	0.000	0.000
63	A	68	GLN	0	-0.047	-0.011	31.067	0.237	0.237	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.013	-0.003	32.865	0.059	0.059	0.000	0.000	0.000	0.000
65	A	70	GLY	0	0.011	0.005	30.891	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	71	GLY	0	-0.059	-0.020	27.766	-0.369	-0.369	0.000	0.000	0.000	0.000
67	A	72	SER	0	-0.031	-0.030	23.434	0.064	0.064	0.000	0.000	0.000	0.000
68	A	73	GLY	0	-0.051	-0.015	25.449	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.029	-0.010	20.414	-0.073	-0.073	0.000	0.000	0.000	0.000
70	A	75	GLY	0	0.085	0.047	22.377	0.456	0.456	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.056	-0.093	21.660	-0.406	-0.406	0.000	0.000	0.000	0.000
72	A	77	LEU	0	-0.035	-0.003	16.082	-0.755	-0.755	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.816	-0.920	16.609	-17.237	-17.237	0.000	0.000	0.000	0.000
74	A	79	HIS	0	-0.042	-0.021	17.219	-0.373	-0.373	0.000	0.000	0.000	0.000
75	A	80	VAL	0	-0.013	-0.010	16.217	-0.469	-0.469	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.007	0.012	12.081	-1.148	-1.148	0.000	0.000	0.000	0.000
77	A	82	VAL	0	-0.005	0.000	13.137	-1.495	-1.495	0.000	0.000	0.000	0.000
78	A	83	MET	0	-0.051	-0.008	15.129	-0.186	-0.186	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.779	-0.821	9.548	-30.673	-30.673	0.000	0.000	0.000	0.000
80	A	85	GLU	-1	-0.786	-0.892	8.278	-38.044	-38.044	0.000	0.000	0.000	0.000
81	A	86	ILE	0	-0.022	-0.012	11.273	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	87	SER	0	-0.031	-0.038	14.061	0.880	0.880	0.000	0.000	0.000	0.000
84	A	89	ALA	0	-0.030	-0.001	10.985	-0.443	-0.443	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.031	-0.053	12.582	1.221	1.221	0.000	0.000	0.000	0.000
86	A	91	GLY	0	0.105	0.068	15.980	0.303	0.303	0.000	0.000	0.000	0.000
87	A	92	ALA	0	-0.002	-0.001	17.332	0.588	0.588	0.000	0.000	0.000	0.000
88	A	93	VAL	0	-0.003	0.006	18.483	0.703	0.703	0.000	0.000	0.000	0.000
89	A	94	GLY	0	0.068	0.040	17.776	0.340	0.340	0.000	0.000	0.000	0.000
90	A	95	LEU	0	0.007	0.000	18.515	0.547	0.547	0.000	0.000	0.000	0.000
91	A	96	SER	0	0.001	-0.015	21.862	0.769	0.769	0.000	0.000	0.000	0.000
92	A	97	TYR	0	0.027	-0.002	19.393	0.450	0.450	0.000	0.000	0.000	0.000
93	A	98	GLY	0	0.049	0.038	21.755	0.307	0.307	0.000	0.000	0.000	0.000
94	A	99	ALA	0	-0.015	-0.018	22.849	0.473	0.473	0.000	0.000	0.000	0.000
95	A	100	HIS	0	-0.021	0.005	25.328	0.530	0.530	0.000	0.000	0.000	0.000
96	A	101	SER	0	0.013	-0.009	22.945	0.304	0.304	0.000	0.000	0.000	0.000
97	A	102	ASN	0	-0.001	-0.004	24.360	0.360	0.360	0.000	0.000	0.000	0.000
98	A	103	LEU	0	-0.023	-0.006	26.274	0.444	0.444	0.000	0.000	0.000	0.000
99	A	104	CYS	0	-0.019	0.008	29.023	0.568	0.568	0.000	0.000	0.000	0.000
100	A	105	ILE	0	-0.016	-0.005	27.244	0.318	0.318	0.000	0.000	0.000	0.000
101	A	106	ASN	0	0.051	0.042	27.533	0.449	0.449	0.000	0.000	0.000	0.000
102	A	107	GLN	0	0.048	0.027	29.668	0.409	0.409	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.014	0.005	32.773	0.361	0.361	0.000	0.000	0.000	0.000
104	A	109	VAL	0	-0.038	-0.024	30.788	0.277	0.277	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.893	0.971	31.128	10.042	10.042	0.000	0.000	0.000	0.000
106	A	111	ASN	0	-0.047	-0.037	34.922	0.351	0.351	0.000	0.000	0.000	0.000
107	A	112	GLY	0	0.031	0.028	37.497	0.257	0.257	0.000	0.000	0.000	0.000
108	A	113	ASN	0	-0.008	-0.007	39.274	-0.088	-0.088	0.000	0.000	0.000	0.000
109	A	114	GLU	-1	-0.776	-0.907	40.174	-8.193	-8.193	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.014	0.016	41.237	-0.085	-0.085	0.000	0.000	0.000	0.000
111	A	116	GLN	0	-0.046	-0.041	40.100	-0.209	-0.209	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.797	0.901	36.414	8.224	8.224	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.856	-0.939	37.268	-8.286	-8.286	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.773	0.899	39.140	7.365	7.365	0.000	0.000	0.000	0.000
115	A	120	TYR	0	-0.077	-0.068	36.347	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	121	LEU	0	0.000	0.006	31.979	-0.248	-0.248	0.000	0.000	0.000	0.000
117	A	122	PRO	0	0.082	0.049	32.554	-0.368	-0.368	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.888	0.959	32.748	8.348	8.348	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.014	-0.001	30.515	-0.198	-0.198	0.000	0.000	0.000	0.000
120	A	125	ILE	0	0.003	0.001	27.540	-0.506	-0.506	0.000	0.000	0.000	0.000
121	A	126	SER	0	0.007	-0.020	27.451	-0.402	-0.402	0.000	0.000	0.000	0.000
122	A	127	GLY	0	0.016	0.000	27.884	-0.188	-0.188	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.908	-0.944	28.747	-9.020	-9.020	0.000	0.000	0.000	0.000
124	A	129	TYR	0	-0.043	-0.026	32.344	0.287	0.287	0.000	0.000	0.000	0.000
125	A	130	ILE	0	0.016	-0.003	28.428	-0.370	-0.370	0.000	0.000	0.000	0.000
126	A	131	GLY	0	0.063	0.016	29.732	0.404	0.404	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.008	-0.011	29.765	-0.376	-0.376	0.000	0.000	0.000	0.000
128	A	133	LEU	0	-0.015	0.003	31.459	0.269	0.269	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.010	0.000	32.897	-0.154	-0.154	0.000	0.000	0.000	0.000
130	A	135	MET	0	0.044	0.028	32.615	0.323	0.323	0.000	0.000	0.000	0.000
131	A	136	SER	0	0.014	0.012	33.733	0.281	0.281	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.706	-0.821	36.851	-7.364	-7.364	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.011	0.008	39.071	-0.148	-0.148	0.000	0.000	0.000	0.000
134	A	139	ASN	0	-0.059	-0.055	40.693	0.202	0.202	0.000	0.000	0.000	0.000
135	A	140	ALA	0	0.036	0.038	40.245	0.158	0.158	0.000	0.000	0.000	0.000
136	A	141	GLY	0	0.026	0.010	36.327	-0.152	-0.152	0.000	0.000	0.000	0.000
137	A	142	SER	0	0.002	0.001	35.209	-0.151	-0.151	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.854	-0.915	36.251	-7.620	-7.620	0.000	0.000	0.000	0.000
139	A	144	VAL	0	0.041	0.008	36.856	0.119	0.119	0.000	0.000	0.000	0.000
140	A	145	VAL	0	0.008	-0.001	39.136	0.114	0.114	0.000	0.000	0.000	0.000
141	A	146	SER	0	-0.035	-0.015	42.420	0.207	0.207	0.000	0.000	0.000	0.000
142	A	147	MET	0	-0.088	-0.020	39.770	0.146	0.146	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.901	0.923	43.573	7.393	7.393	0.000	0.000	0.000	0.000
144	A	149	LEU	0	-0.057	-0.003	42.827	0.145	0.145	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.909	0.956	45.932	5.905	5.905	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.037	0.008	47.373	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.823	-0.918	49.457	-5.808	-5.808	0.000	0.000	0.000	0.000
148	A	153	LYS	1	0.875	0.934	53.213	5.972	5.972	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.861	0.934	54.457	5.878	5.878	0.000	0.000	0.000	0.000
150	A	155	GLY	0	0.029	0.014	56.909	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	156	ASN	0	-0.016	-0.017	53.632	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	HIS	0	0.026	0.008	52.096	-0.174	-0.174	0.000	0.000	0.000	0.000
153	A	158	TYR	0	-0.051	-0.052	49.358	0.091	0.091	0.000	0.000	0.000	0.000
154	A	159	ILE	0	-0.038	-0.005	50.779	-0.031	-0.031	0.000	0.000	0.000	0.000
155	A	160	LEU	0	-0.011	-0.007	44.654	0.016	0.016	0.000	0.000	0.000	0.000
156	A	161	ASN	0	-0.014	-0.013	48.648	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	162	GLY	0	0.013	0.006	46.794	0.003	0.003	0.000	0.000	0.000	0.000
158	A	163	ASN	0	-0.043	-0.035	42.535	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.756	0.873	38.018	7.885	7.885	0.000	0.000	0.000	0.000
160	A	165	PHE	0	0.020	-0.017	36.148	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	166	TRP	0	-0.002	-0.003	32.065	-0.191	-0.191	0.000	0.000	0.000	0.000
162	A	167	ILE	0	0.007	0.022	31.630	-0.304	-0.304	0.000	0.000	0.000	0.000
163	A	168	THR	0	0.015	-0.006	25.959	0.179	0.179	0.000	0.000	0.000	0.000
164	A	169	ASN	0	-0.037	-0.026	26.539	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.012	0.014	30.011	0.222	0.222	0.000	0.000	0.000	0.000
166	A	171	PRO	0	0.030	0.012	32.277	0.206	0.206	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.844	-0.926	30.719	-10.161	-10.161	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.035	-0.018	32.501	0.087	0.087	0.000	0.000	0.000	0.000
169	A	174	ASP	-1	-0.804	-0.894	33.617	-8.956	-8.956	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.004	0.007	34.369	0.304	0.304	0.000	0.000	0.000	0.000
171	A	176	LEU	0	-0.004	-0.008	34.617	-0.336	-0.336	0.000	0.000	0.000	0.000
172	A	177	ILE	0	-0.007	0.018	33.798	0.286	0.286	0.000	0.000	0.000	0.000
173	A	178	VAL	0	-0.017	-0.007	36.547	-0.185	-0.185	0.000	0.000	0.000	0.000
174	A	179	TYR	0	0.012	0.002	35.377	0.232	0.232	0.000	0.000	0.000	0.000
175	A	180	ALA	0	0.033	0.004	40.751	0.005	0.005	0.000	0.000	0.000	0.000
176	A	181	LYS	1	0.809	0.897	44.421	7.009	7.009	0.000	0.000	0.000	0.000
177	A	182	THR	0	0.019	0.010	47.467	0.029	0.029	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.900	-0.953	49.967	-5.887	-5.887	0.000	0.000	0.000	0.000
179	A	184	LEU	0	-0.051	-0.040	50.509	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	185	ALA	0	-0.012	-0.001	52.308	0.021	0.021	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.010	0.016	50.861	0.058	0.058	0.000	0.000	0.000	0.000
182	A	187	VAL	0	0.016	0.006	52.203	-0.075	-0.075	0.000	0.000	0.000	0.000
183	A	188	PRO	0	-0.044	-0.003	48.730	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.110	0.039	47.505	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.005	-0.014	44.421	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.899	0.938	45.521	6.566	6.566	0.000	0.000	0.000	0.000
187	A	192	GLY	0	0.084	0.048	47.783	0.119	0.119	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.041	-0.009	41.014	0.009	0.009	0.000	0.000	0.000	0.000
189	A	194	THR	0	0.008	-0.011	44.599	0.004	0.004	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.009	0.013	39.594	-0.083	-0.083	0.000	0.000	0.000	0.000
191	A	196	PHE	0	0.009	-0.003	41.462	0.135	0.135	0.000	0.000	0.000	0.000
192	A	197	ILE	0	0.013	0.019	38.499	-0.225	-0.225	0.000	0.000	0.000	0.000
193	A	198	VAL	0	0.001	-0.006	39.490	0.253	0.253	0.000	0.000	0.000	0.000
194	A	199	GLU	-1	-0.742	-0.887	39.405	-7.716	-7.716	0.000	0.000	0.000	0.000
195	A	200	LYS	1	0.870	0.933	35.774	8.928	8.928	0.000	0.000	0.000	0.000
196	A	201	GLY	0	0.014	0.012	40.541	0.054	0.054	0.000	0.000	0.000	0.000
197	A	202	MET	0	-0.025	0.034	43.915	0.151	0.151	0.000	0.000	0.000	0.000
198	A	203	PRO	0	0.035	0.006	45.950	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	204	GLY	0	0.099	0.051	48.672	0.020	0.020	0.000	0.000	0.000	0.000
200	A	205	PHE	0	-0.043	-0.025	38.621	-0.091	-0.091	0.000	0.000	0.000	0.000
201	A	206	SER	0	0.002	0.007	43.129	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	207	THR	0	-0.029	-0.022	37.632	-0.223	-0.223	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.004	0.008	39.260	0.171	0.171	0.000	0.000	0.000	0.000
204	A	209	LYS	1	0.946	0.966	35.918	8.492	8.492	0.000	0.000	0.000	0.000
205	A	210	LYS	1	0.808	0.900	29.843	10.346	10.346	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.012	-0.002	32.097	0.115	0.115	0.000	0.000	0.000	0.000
207	A	212	ASP	-1	-0.872	-0.916	31.280	-10.354	-10.354	0.000	0.000	0.000	0.000
208	A	213	LYS	1	0.842	0.932	26.274	11.744	11.744	0.000	0.000	0.000	0.000
209	A	214	LEU	0	0.064	0.033	25.634	-0.154	-0.154	0.000	0.000	0.000	0.000
210	A	215	GLY	0	0.070	0.023	23.274	-0.352	-0.352	0.000	0.000	0.000	0.000
211	A	216	MET	0	-0.064	-0.013	19.762	0.292	0.292	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.765	0.886	22.863	11.822	11.822	0.000	0.000	0.000	0.000
213	A	218	GLY	0	0.013	0.001	23.408	-0.509	-0.509	0.000	0.000	0.000	0.000
214	A	219	SER	0	-0.082	-0.025	23.518	0.056	0.056	0.000	0.000	0.000	0.000
215	A	220	ASN	0	-0.025	-0.030	25.293	0.181	0.181	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.037	0.021	28.652	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	222	CYS	0	-0.075	-0.032	30.869	0.079	0.079	0.000	0.000	0.000	0.000
218	A	223	GLU	-1	-0.820	-0.883	34.725	-7.735	-7.735	0.000	0.000	0.000	0.000
219	A	224	LEU	0	-0.020	0.000	35.960	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	225	ILE	0	0.039	0.009	39.812	0.045	0.045	0.000	0.000	0.000	0.000
221	A	226	PHE	0	-0.020	-0.024	40.875	-0.073	-0.073	0.000	0.000	0.000	0.000
222	A	227	GLU	-1	-0.893	-0.945	46.178	-6.434	-6.434	0.000	0.000	0.000	0.000
223	A	228	ASP	-1	-0.876	-0.951	49.861	-5.912	-5.912	0.000	0.000	0.000	0.000
224	A	229	CYS	0	-0.125	-0.035	46.693	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	230	LYS	1	0.923	0.967	49.176	5.955	5.955	0.000	0.000	0.000	0.000
226	A	231	ILE	0	0.038	0.023	44.458	-0.087	-0.087	0.000	0.000	0.000	0.000
227	A	232	PRO	0	0.011	0.013	47.521	0.130	0.130	0.000	0.000	0.000	0.000
228	A	233	ALA	0	0.037	-0.014	48.190	-0.146	-0.146	0.000	0.000	0.000	0.000
229	A	234	ALA	0	-0.026	-0.005	47.787	-0.078	-0.078	0.000	0.000	0.000	0.000
230	A	235	ASN	0	-0.032	-0.021	43.427	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	236	ILE	0	-0.015	0.006	43.169	-0.167	-0.167	0.000	0.000	0.000	0.000
232	A	237	LEU	0	-0.001	0.011	37.020	-0.045	-0.045	0.000	0.000	0.000	0.000
233	A	238	GLY	0	0.013	0.011	41.419	0.029	0.029	0.000	0.000	0.000	0.000
234	A	239	HIS	0	-0.033	-0.030	42.839	0.149	0.149	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.736	-0.835	45.816	-6.274	-6.274	0.000	0.000	0.000	0.000
236	A	241	ASN	0	-0.018	-0.003	47.624	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.927	0.974	44.775	6.712	6.712	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.059	0.025	41.846	-0.174	-0.174	0.000	0.000	0.000	0.000
239	A	244	VAL	0	0.011	-0.002	40.260	-0.230	-0.230	0.000	0.000	0.000	0.000
240	A	245	TYR	0	-0.011	-0.004	39.334	-0.120	-0.120	0.000	0.000	0.000	0.000
241	A	246	VAL	0	0.013	0.021	37.276	-0.213	-0.213	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.009	0.003	35.455	-0.258	-0.258	0.000	0.000	0.000	0.000
243	A	248	MET	0	-0.046	-0.029	34.533	-0.375	-0.375	0.000	0.000	0.000	0.000
244	A	249	SER	0	-0.010	-0.018	33.797	-0.300	-0.300	0.000	0.000	0.000	0.000
245	A	250	GLY	0	0.023	0.015	31.636	-0.280	-0.280	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.027	-0.023	29.979	-0.392	-0.392	0.000	0.000	0.000	0.000
247	A	252	ASP	-1	-0.876	-0.951	29.181	-10.522	-10.522	0.000	0.000	0.000	0.000
248	A	253	LEU	0	0.010	-0.002	26.789	-0.518	-0.518	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.856	-0.934	25.328	-11.735	-11.735	0.000	0.000	0.000	0.000
250	A	255	ARG	1	0.833	0.915	24.319	10.112	10.112	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.020	0.014	22.460	-0.654	-0.654	0.000	0.000	0.000	0.000
252	A	257	VAL	0	0.008	0.005	20.570	-0.841	-0.841	0.000	0.000	0.000	0.000
253	A	258	LEU	0	-0.008	-0.024	19.558	-0.966	-0.966	0.000	0.000	0.000	0.000
254	A	259	ALA	0	0.005	0.012	19.290	-0.585	-0.585	0.000	0.000	0.000	0.000
255	A	260	GLY	0	0.067	0.025	15.453	-0.990	-0.990	0.000	0.000	0.000	0.000
256	A	261	GLY	0	-0.010	-0.005	14.419	-1.554	-1.554	0.000	0.000	0.000	0.000
257	A	262	PRO	0	-0.045	-0.033	14.875	-1.151	-1.151	0.000	0.000	0.000	0.000
258	A	263	LEU	0	0.034	0.031	12.061	-1.080	-1.080	0.000	0.000	0.000	0.000
259	A	264	GLY	0	0.033	0.021	10.355	-2.731	-2.731	0.000	0.000	0.000	0.000
260	A	265	LEU	0	-0.054	-0.029	10.283	-1.995	-1.995	0.000	0.000	0.000	0.000
261	A	266	MET	0	-0.008	0.005	11.450	-0.605	-0.605	0.000	0.000	0.000	0.000
263	A	268	ALA	0	0.028	0.024	6.889	-3.934	-3.934	0.000	0.000	0.000	0.000
264	A	269	VAL	0	-0.012	0.019	8.806	-0.049	-0.049	0.000	0.000	0.000	0.000
265	A	270	LEU	0	0.030	0.028	6.333	0.370	0.370	0.000	0.000	0.000	0.000
267	A	272	HIS	1	0.814	0.894	6.058	30.897	30.897	0.000	0.000	0.000	0.000
268	A	273	THR	0	0.014	-0.016	9.598	2.558	2.558	0.000	0.000	0.000	0.000
269	A	274	ILE	0	0.045	0.022	5.900	1.995	1.995	0.000	0.000	0.000	0.000
270	A	275	PRO	0	-0.004	-0.003	6.897	2.396	2.396	0.000	0.000	0.000	0.000
271	A	276	TYR	0	0.038	0.041	9.543	2.694	2.694	0.000	0.000	0.000	0.000
272	A	277	LEU	0	0.032	0.004	12.245	1.782	1.782	0.000	0.000	0.000	0.000
273	A	278	HIS	0	-0.059	-0.030	10.119	2.637	2.637	0.000	0.000	0.000	0.000
274	A	279	VAL	0	-0.008	-0.006	12.945	0.458	0.458	0.000	0.000	0.000	0.000
275	A	280	ARG	1	0.942	0.989	15.551	15.446	15.446	0.000	0.000	0.000	0.000
276	A	281	GLU	-1	-0.918	-0.960	18.301	-15.233	-15.233	0.000	0.000	0.000	0.000
277	A	282	ALA	0	-0.056	-0.042	21.018	0.452	0.452	0.000	0.000	0.000	0.000
278	A	283	PHE	0	-0.028	-0.024	23.903	-0.137	-0.137	0.000	0.000	0.000	0.000
279	A	284	GLY	0	0.036	0.031	25.669	0.200	0.200	0.000	0.000	0.000	0.000
280	A	285	GLN	0	0.010	0.014	20.994	-0.437	-0.437	0.000	0.000	0.000	0.000
281	A	286	LYS	1	0.940	0.980	14.486	19.499	19.499	0.000	0.000	0.000	0.000
282	A	287	ILE	0	0.009	-0.003	16.714	0.168	0.168	0.000	0.000	0.000	0.000
283	A	288	GLY	0	0.018	-0.003	14.332	0.305	0.305	0.000	0.000	0.000	0.000
284	A	289	HIS	0	-0.053	-0.036	14.532	-0.270	-0.270	0.000	0.000	0.000	0.000
285	A	290	PHE	0	0.015	0.020	17.659	0.824	0.824	0.000	0.000	0.000	0.000
286	A	291	GLN	0	0.050	0.018	18.736	-0.419	-0.419	0.000	0.000	0.000	0.000
287	A	292	LEU	0	0.026	0.012	19.293	-0.493	-0.493	0.000	0.000	0.000	0.000
288	A	293	MET	0	-0.015	-0.003	16.147	-0.637	-0.637	0.000	0.000	0.000	0.000
289	A	294	GLN	0	0.002	0.002	14.632	-0.770	-0.770	0.000	0.000	0.000	0.000
290	A	295	GLY	0	0.034	0.025	14.887	-0.880	-0.880	0.000	0.000	0.000	0.000
291	A	296	LYS	1	0.896	0.935	15.606	15.114	15.114	0.000	0.000	0.000	0.000
292	A	297	MET	0	-0.019	-0.010	10.793	-1.834	-1.834	0.000	0.000	0.000	0.000
293	A	298	ALA	0	0.026	0.021	11.534	-1.825	-1.825	0.000	0.000	0.000	0.000
294	A	299	ASP	-1	-0.843	-0.908	13.274	-17.465	-17.465	0.000	0.000	0.000	0.000
295	A	300	MET	0	-0.120	-0.047	11.442	0.100	0.100	0.000	0.000	0.000	0.000
296	A	301	TYR	0	0.006	0.010	5.556	0.326	0.326	0.000	0.000	0.000	0.000
297	A	302	THR	0	-0.017	-0.026	10.114	-0.137	-0.137	0.000	0.000	0.000	0.000
298	A	303	ARG	1	0.843	0.897	12.659	18.786	18.786	0.000	0.000	0.000	0.000
299	A	304	LEU	0	0.039	0.028	7.841	0.729	0.729	0.000	0.000	0.000	0.000
300	A	305	MET	0	-0.025	-0.007	7.019	-0.898	-0.898	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.026	0.009	10.738	0.818	0.818	0.000	0.000	0.000	0.000
302	A	307	CYS	0	-0.041	-0.022	14.514	1.354	1.354	0.000	0.000	0.000	0.000
303	A	308	ARG	1	0.807	0.889	6.554	39.679	39.679	0.000	0.000	0.000	0.000
304	A	309	GLN	0	-0.009	-0.016	11.037	1.562	1.562	0.000	0.000	0.000	0.000
305	A	310	TYR	0	-0.018	0.001	15.057	1.077	1.077	0.000	0.000	0.000	0.000
306	A	311	VAL	0	0.031	0.001	16.688	0.830	0.830	0.000	0.000	0.000	0.000
307	A	312	TYR	0	-0.011	-0.040	11.776	-0.053	-0.053	0.000	0.000	0.000	0.000
308	A	313	ASN	0	0.012	0.008	17.264	0.158	0.158	0.000	0.000	0.000	0.000
309	A	314	VAL	0	0.026	0.024	19.757	0.716	0.716	0.000	0.000	0.000	0.000
310	A	315	ALA	0	-0.006	0.007	19.658	0.595	0.595	0.000	0.000	0.000	0.000
311	A	316	LYS	1	0.887	0.940	16.097	18.554	18.554	0.000	0.000	0.000	0.000
312	A	317	ALA	0	0.006	0.010	22.150	0.526	0.526	0.000	0.000	0.000	0.000
313	A	318	CYS	0	-0.020	-0.022	24.877	0.602	0.602	0.000	0.000	0.000	0.000
314	A	319	ASP	-1	-0.795	-0.886	22.368	-13.487	-13.487	0.000	0.000	0.000	0.000
315	A	320	GLU	-1	-0.972	-0.975	25.762	-11.419	-11.419	0.000	0.000	0.000	0.000
316	A	321	GLY	0	-0.029	-0.007	28.169	0.468	0.468	0.000	0.000	0.000	0.000
317	A	322	HIS	0	-0.064	-0.024	28.332	0.573	0.573	0.000	0.000	0.000	0.000
318	A	323	CYS	0	-0.039	-0.027	28.075	-0.478	-0.478	0.000	0.000	0.000	0.000
319	A	324	THR	0	-0.019	-0.049	29.347	0.381	0.381	0.000	0.000	0.000	0.000
320	A	325	ALA	0	0.043	0.028	29.601	-0.368	-0.368	0.000	0.000	0.000	0.000
321	A	326	LYS	1	0.861	0.938	30.182	9.223	9.223	0.000	0.000	0.000	0.000
322	A	327	ASP	-1	-0.819	-0.873	26.134	-11.517	-11.517	0.000	0.000	0.000	0.000
323	A	328	CYS	0	-0.051	-0.021	25.420	-0.635	-0.635	0.000	0.000	0.000	0.000
324	A	329	ALA	0	-0.009	-0.015	25.476	-0.396	-0.396	0.000	0.000	0.000	0.000
325	A	330	GLY	0	0.020	0.008	25.722	-0.237	-0.237	0.000	0.000	0.000	0.000
326	A	331	VAL	0	0.003	0.005	20.829	-0.473	-0.473	0.000	0.000	0.000	0.000
327	A	332	ILE	0	-0.009	0.007	20.849	-0.850	-0.850	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.063	-0.024	22.160	-0.224	-0.224	0.000	0.000	0.000	0.000
329	A	334	TYR	0	0.009	0.004	18.442	0.075	0.075	0.000	0.000	0.000	0.000
330	A	335	SER	0	0.040	-0.011	17.300	-0.834	-0.834	0.000	0.000	0.000	0.000
331	A	336	ALA	0	-0.017	0.000	18.082	-0.824	-0.824	0.000	0.000	0.000	0.000
332	A	337	GLU	-1	-0.766	-0.836	20.307	-12.381	-12.381	0.000	0.000	0.000	0.000
333	A	338	CYS	0	-0.038	-0.010	16.835	-0.111	-0.111	0.000	0.000	0.000	0.000
334	A	339	ALA	0	0.017	-0.008	15.903	-0.591	-0.591	0.000	0.000	0.000	0.000
335	A	340	THR	0	-0.054	-0.053	16.913	-0.659	-0.659	0.000	0.000	0.000	0.000
336	A	341	GLN	0	0.013	0.002	19.454	-0.075	-0.075	0.000	0.000	0.000	0.000
337	A	342	VAL	0	0.021	0.013	12.551	-0.157	-0.157	0.000	0.000	0.000	0.000
338	A	343	ALA	0	-0.006	-0.005	15.060	-0.818	-0.818	0.000	0.000	0.000	0.000
339	A	344	LEU	0	-0.021	-0.004	16.243	0.115	0.115	0.000	0.000	0.000	0.000
340	A	345	ASP	-1	-0.761	-0.864	16.325	-16.450	-16.450	0.000	0.000	0.000	0.000
341	A	346	GLY	0	0.029	0.009	14.533	-0.235	-0.235	0.000	0.000	0.000	0.000
342	A	347	ILE	0	-0.047	-0.020	15.179	0.087	0.087	0.000	0.000	0.000	0.000
343	A	348	GLN	0	-0.049	-0.017	18.552	0.718	0.718	0.000	0.000	0.000	0.000
344	A	349	CYS	0	-0.061	-0.037	15.294	0.301	0.301	0.000	0.000	0.000	0.000
345	A	350	PHE	0	-0.002	-0.014	13.004	-0.270	-0.270	0.000	0.000	0.000	0.000
346	A	351	GLY	0	0.001	0.014	18.083	0.656	0.656	0.000	0.000	0.000	0.000
347	A	352	GLY	0	0.012	-0.003	21.832	0.008	0.008	0.000	0.000	0.000	0.000
348	A	353	ASN	0	-0.015	-0.019	19.628	0.649	0.649	0.000	0.000	0.000	0.000
349	A	354	GLY	0	-0.007	-0.010	19.079	-0.622	-0.622	0.000	0.000	0.000	0.000
350	A	355	TYR	0	-0.046	-0.022	19.980	-0.069	-0.069	0.000	0.000	0.000	0.000
351	A	356	ILE	0	-0.001	0.016	22.216	0.569	0.569	0.000	0.000	0.000	0.000
352	A	357	ASN	0	-0.007	-0.015	21.591	-0.909	-0.909	0.000	0.000	0.000	0.000
353	A	358	ASP	-1	-0.893	-0.941	21.586	-13.325	-13.325	0.000	0.000	0.000	0.000
354	A	359	PHE	0	0.007	0.007	16.066	-1.093	-1.093	0.000	0.000	0.000	0.000
355	A	360	PRO	0	-0.045	-0.022	13.743	0.496	0.496	0.000	0.000	0.000	0.000
356	A	361	MET	0	-0.023	0.001	12.792	-0.476	-0.476	0.000	0.000	0.000	0.000
357	A	362	GLY	0	0.106	0.046	16.549	0.173	0.173	0.000	0.000	0.000	0.000
358	A	363	ARG	1	0.867	0.948	15.062	18.945	18.945	0.000	0.000	0.000	0.000
359	A	364	PHE	0	0.030	0.001	11.813	0.068	0.068	0.000	0.000	0.000	0.000
360	A	365	LEU	0	0.038	0.024	16.481	0.109	0.109	0.000	0.000	0.000	0.000
361	A	366	ARG	1	0.736	0.834	19.400	14.147	14.147	0.000	0.000	0.000	0.000
362	A	367	ASP	-1	-0.836	-0.941	17.995	-15.669	-15.669	0.000	0.000	0.000	0.000
363	A	368	ALA	0	-0.012	-0.009	17.406	0.361	0.361	0.000	0.000	0.000	0.000
364	A	369	LYS	1	0.922	0.959	19.225	12.494	12.494	0.000	0.000	0.000	0.000
365	A	370	LEU	0	0.024	0.013	22.741	0.574	0.574	0.000	0.000	0.000	0.000
366	A	371	TYR	0	0.044	0.019	18.362	0.596	0.596	0.000	0.000	0.000	0.000
367	A	372	GLU	-1	-0.777	-0.853	22.637	-12.924	-12.924	0.000	0.000	0.000	0.000
368	A	373	ILE	0	-0.063	-0.032	25.217	0.582	0.582	0.000	0.000	0.000	0.000
369	A	374	GLY	0	0.019	0.007	26.424	0.413	0.413	0.000	0.000	0.000	0.000
370	A	375	ALA	0	0.053	0.028	26.038	-0.222	-0.222	0.000	0.000	0.000	0.000
371	A	376	GLY	0	-0.043	-0.004	27.932	0.193	0.193	0.000	0.000	0.000	0.000
372	A	377	THR	0	0.013	-0.014	28.685	-0.298	-0.298	0.000	0.000	0.000	0.000
373	A	378	SER	0	0.031	-0.004	26.841	-0.027	-0.027	0.000	0.000	0.000	0.000
374	A	379	GLU	-1	-0.887	-0.930	29.001	-10.186	-10.186	0.000	0.000	0.000	0.000
375	A	380	VAL	0	-0.020	-0.012	32.252	0.207	0.207	0.000	0.000	0.000	0.000
376	A	381	ARG	1	0.831	0.904	24.041	12.597	12.597	0.000	0.000	0.000	0.000
377	A	382	ARG	1	0.855	0.889	27.234	11.338	11.338	0.000	0.000	0.000	0.000
378	A	383	LEU	0	-0.037	-0.011	32.084	0.244	0.244	0.000	0.000	0.000	0.000
379	A	384	VAL	0	-0.045	-0.019	32.276	0.246	0.246	0.000	0.000	0.000	0.000
380	A	385	ILE	0	-0.010	-0.009	28.402	0.121	0.121	0.000	0.000	0.000	0.000
381	A	386	GLY	0	-0.004	-0.002	32.727	0.129	0.129	0.000	0.000	0.000	0.000
382	A	387	ARG	1	0.950	0.957	35.851	8.457	8.457	0.000	0.000	0.000	0.000
383	A	388	ALA	0	-0.009	0.004	34.676	0.176	0.176	0.000	0.000	0.000	0.000
384	A	389	PHE	0	0.046	0.018	31.791	0.021	0.021	0.000	0.000	0.000	0.000
385	A	390	ASN	0	-0.113	-0.054	37.333	0.090	0.090	0.000	0.000	0.000	0.000
386	A	391	ALA	0	-0.064	-0.033	39.938	0.226	0.226	0.000	0.000	0.000	0.000
387	A	392	ASP	-2	-1.824	-1.887	36.778	-16.306	-16.306	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:6:VAL)