FMO DATABASE

FMODB ID: LQ429

Calculation Name: 1VJD-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | phosphate ion

Ligand 3-letter code: ATP | PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VJD

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIB7

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	416
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6720815.40334
FMO2-HF: Nuclear repulsion	6563149.483131
FMO2-HF: Total energy	-157665.920208
FMO2-MP2: Total energy	-158119.167976

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

Summations of interaction energy for fragment #1(A:1: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.
-141.467	-140.146	22.316	-13.327	-10.308	-0.116

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.754 / q_NPA : 0.849

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	0.012	0.006	2.818	4.013	6.837	1.065	-1.554	-2.335	0.005
4	A	4	ASN	0	-0.042	-0.011	2.845	7.378	8.672	0.118	-0.415	-0.996	0.000
5	A	5	LYS	1	0.828	0.924	4.685	40.412	40.546	-0.001	-0.016	-0.116	0.000
197	A	197	ALA	0	0.032	0.024	4.630	-2.124	-2.057	-0.001	-0.004	-0.062	0.000
201	A	201	GLU	-1	-0.806	-0.867	1.703	-119.058	-122.056	21.135	-11.338	-6.799	-0.121
6	A	6	LEU	0	-0.019	-0.001	7.649	2.010	2.010	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.046	-0.059	10.706	-0.698	-0.698	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.003	0.005	13.374	0.786	0.786	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.844	-0.903	14.517	-19.129	-19.129	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.888	0.948	10.334	24.116	24.116	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.012	0.009	16.233	-0.288	-0.288	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.858	-0.938	18.484	-11.855	-11.855	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.019	-0.001	21.799	0.177	0.177	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.993	1.015	24.055	10.535	10.535	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.060	-0.043	27.368	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.814	0.925	24.515	12.369	12.369	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.785	0.883	27.589	10.873	10.873	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.017	0.000	22.567	-0.452	-0.452	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.031	0.030	22.840	0.340	0.340	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.038	-0.026	21.560	-0.746	-0.746	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.819	0.888	19.836	14.745	14.745	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.002	-0.007	20.435	-0.867	-0.867	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.800	-0.895	21.435	-13.712	-13.712	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.018	-0.017	23.311	0.175	0.175	0.000	0.000	0.000	0.000
25	A	25	ASN	0	0.035	0.030	25.808	0.840	0.840	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.019	-0.021	27.651	-0.163	-0.163	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.014	-0.002	29.972	0.201	0.201	0.000	0.000	0.000	0.000
28	A	28	MET	0	0.042	0.016	32.927	0.218	0.218	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.915	0.968	36.354	7.444	7.444	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.061	0.023	39.402	0.163	0.163	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.003	-0.001	41.286	0.041	0.041	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.037	-0.009	39.809	0.185	0.185	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.033	0.018	34.141	-0.099	-0.099	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.025	-0.026	35.887	0.112	0.112	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.003	-0.003	30.700	-0.118	-0.118	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.034	-0.002	31.542	-0.350	-0.350	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.018	-0.008	26.504	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.853	0.914	23.635	12.654	12.654	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.034	0.020	25.692	-0.373	-0.373	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.919	0.949	27.601	10.210	10.210	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.003	0.017	22.843	-0.077	-0.077	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.046	0.022	22.968	-0.506	-0.506	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.017	-0.005	24.055	-0.036	-0.036	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.001	0.000	22.167	0.199	0.199	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.018	-0.016	20.119	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.044	0.025	22.348	0.144	0.144	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.831	0.923	25.876	10.293	10.293	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.062	0.040	20.946	0.243	0.243	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.020	-0.003	23.302	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.032	-0.015	25.451	0.319	0.319	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.919	-0.960	27.914	-10.107	-10.107	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.100	-0.054	24.383	0.211	0.211	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.000	0.002	27.347	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.020	0.001	26.778	0.059	0.059	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.808	0.909	28.664	9.768	9.768	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.024	-0.003	29.799	0.316	0.316	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.022	-0.009	25.931	-0.446	-0.446	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.029	0.017	27.404	0.378	0.378	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.009	-0.004	25.510	-0.571	-0.571	0.000	0.000	0.000	0.000
60	A	60	MET	0	0.023	0.018	22.386	0.550	0.550	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.030	-0.003	24.745	-0.841	-0.841	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.047	0.055	22.911	0.230	0.230	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.037	-0.003	27.346	-0.178	-0.178	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.036	0.018	29.630	0.268	0.268	0.000	0.000	0.000	0.000
65	A	65	ARG	0	-0.003	-0.010	24.753	-1.183	-1.183	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.009	-0.011	30.778	0.252	0.252	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.872	-0.927	31.282	-9.820	-9.820	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.033	0.017	31.723	0.127	0.127	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.006	0.012	32.467	0.219	0.219	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.023	-0.027	35.671	-0.092	-0.092	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.021	0.016	36.678	0.227	0.227	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.027	0.012	37.984	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.865	-0.939	39.061	-7.841	-7.841	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.825	0.904	38.368	8.129	8.129	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.026	-0.020	33.776	-0.112	-0.112	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.021	-0.005	34.170	-0.278	-0.278	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.043	-0.036	29.642	-0.071	-0.071	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.937	-0.954	34.067	-7.919	-7.919	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.009	-0.022	36.657	0.029	0.029	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.003	-0.006	30.815	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.018	0.018	34.019	-0.166	-0.166	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.009	0.004	35.524	0.040	0.040	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.838	-0.897	33.728	-9.093	-9.093	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.007	-0.006	30.012	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.893	0.938	33.438	7.789	7.789	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.057	-0.034	36.365	0.158	0.158	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.037	-0.012	31.323	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.025	-0.025	29.732	-0.186	-0.186	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.011	0.006	33.345	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.902	0.952	31.787	9.842	9.842	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.844	-0.915	36.315	-8.016	-8.016	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.016	-0.010	33.778	-0.252	-0.252	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.016	0.001	35.857	0.254	0.254	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.018	0.004	34.383	-0.252	-0.252	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.011	-0.005	34.178	0.286	0.286	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.970	0.965	35.565	7.336	7.336	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.778	-0.864	34.399	-9.209	-9.209	0.000	0.000	0.000	0.000
98	A	98	CYS	0	-0.090	-0.044	29.741	-0.164	-0.164	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.040	0.010	30.166	-0.316	-0.316	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.040	0.026	32.697	0.305	0.305	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.005	-0.017	35.677	-0.092	-0.092	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.891	-0.953	38.093	-7.841	-7.841	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.021	0.024	32.813	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.821	-0.894	32.525	-9.709	-9.709	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.907	0.949	34.503	8.032	8.032	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.000	0.008	36.251	0.030	0.030	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.022	-0.009	31.361	-0.124	-0.124	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.081	-0.026	32.491	-0.279	-0.279	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.877	-0.945	34.006	-8.926	-8.926	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.023	0.001	33.016	0.242	0.242	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.029	0.018	36.108	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.004	0.004	34.893	-0.226	-0.226	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.005	0.011	32.763	0.171	0.171	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.060	-0.042	33.823	0.060	0.060	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.004	0.001	30.516	-0.380	-0.380	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.003	0.001	31.382	0.365	0.365	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.054	-0.019	29.892	-0.448	-0.448	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.021	-0.008	28.726	0.355	0.355	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.732	-0.823	31.375	-9.349	-9.349	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.050	-0.060	30.198	-0.734	-0.734	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.035	-0.002	24.839	0.174	0.174	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.802	0.901	23.627	12.555	12.555	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.064	-0.025	29.718	0.250	0.250	0.000	0.000	0.000	0.000
124	A	124	HIS	0	-0.002	-0.010	30.780	0.292	0.292	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.067	0.033	30.262	-0.362	-0.362	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.895	-0.955	28.574	-10.363	-10.363	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.770	-0.827	23.830	-14.153	-14.153	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.814	-0.911	24.207	-12.604	-12.604	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.036	-0.007	24.907	-0.352	-0.352	0.000	0.000	0.000	0.000
130	A	130	LYS	0	-0.073	-0.047	24.728	0.137	0.137	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.037	0.008	29.112	-0.211	-0.211	0.000	0.000	0.000	0.000
132	A	132	LYS	0	-0.055	-0.025	31.911	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.791	-0.874	35.578	-7.861	-7.861	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.053	-0.044	39.072	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.084	-0.056	41.866	0.219	0.219	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.055	-0.014	39.062	0.080	0.080	0.000	0.000	0.000	0.000
137	A	137	SER	-1	-0.818	-0.891	38.647	-8.021	-8.021	0.000	0.000	0.000	0.000
138	A	138	LYS	0	-0.148	-0.079	31.692	-0.314	-0.314	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.008	0.001	34.217	0.112	0.112	0.000	0.000	0.000	0.000
140	A	140	LYS	0	-0.019	-0.018	29.618	-0.335	-0.335	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.012	-0.001	29.168	0.274	0.274	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.827	-0.929	30.927	-9.490	-9.490	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.003	-0.013	29.238	-0.220	-0.220	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.050	0.033	29.623	-0.284	-0.284	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.908	0.963	31.970	8.748	8.748	0.000	0.000	0.000	0.000
146	A	146	ILE	0	0.033	0.009	25.558	-0.193	-0.193	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.977	-0.978	27.187	-11.205	-11.205	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.004	-0.005	28.249	-0.155	-0.155	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.005	-0.004	26.367	-0.046	-0.046	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.923	0.958	20.901	13.975	13.975	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.021	0.010	25.633	-0.298	-0.298	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.039	-0.047	27.879	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.043	0.006	24.979	-0.059	-0.059	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.052	-0.036	24.076	-0.448	-0.448	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.874	0.961	25.460	9.786	9.786	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.031	-0.022	27.846	0.375	0.375	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.007	-0.012	25.776	0.169	0.169	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.838	-0.897	25.530	-11.006	-11.006	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.055	-0.036	20.701	-0.512	-0.512	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.001	-0.006	16.101	0.057	0.057	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.026	-0.015	17.685	-0.871	-0.871	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.050	0.021	14.941	1.562	1.562	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.722	-0.864	16.183	-18.505	-18.505	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.035	0.006	18.170	0.409	0.409	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.037	0.009	11.464	-0.467	-0.467	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.009	-0.008	15.811	-0.501	-0.501	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.049	-0.027	17.827	1.076	1.076	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.037	0.011	13.000	0.049	0.049	0.000	0.000	0.000	0.000
169	A	169	HIS	0	-0.023	-0.006	13.397	-2.158	-2.158	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.878	0.947	14.824	15.203	15.203	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.005	-0.010	16.819	-0.695	-0.695	0.000	0.000	0.000	0.000
172	A	172	HIS	-1	-0.754	-0.883	18.135	-13.952	-13.952	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.044	-0.045	19.929	-0.945	-0.945	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.033	-0.034	21.583	-0.542	-0.542	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.084	-0.009	16.473	-0.962	-0.962	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.016	-0.026	14.888	-1.204	-1.204	0.000	0.000	0.000	0.000
177	A	177	GLY	0	-0.030	-0.013	17.204	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.006	0.012	19.720	0.666	0.666	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.025	-0.014	19.211	-1.428	-1.428	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.008	0.009	19.761	0.609	0.609	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.012	-0.014	18.755	-1.002	-1.002	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.859	0.929	16.448	16.369	16.369	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.932	0.979	14.342	21.240	21.240	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.021	0.020	13.507	-1.776	-1.776	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.039	0.011	13.126	0.676	0.676	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.020	0.000	14.030	0.660	0.660	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.004	-0.027	15.314	-1.327	-1.327	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.021	0.001	16.285	-0.432	-0.432	0.000	0.000	0.000	0.000
189	A	189	MET	0	0.009	0.013	12.025	-1.690	-1.690	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.881	0.948	11.391	19.765	19.765	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.867	0.946	11.237	15.886	15.886	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.678	-0.792	12.383	-20.558	-20.558	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.003	-0.001	7.284	-1.665	-1.665	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.034	-0.023	7.379	-1.194	-1.194	0.000	0.000	0.000	0.000
195	A	195	TYR	0	0.027	0.015	8.814	-0.099	-0.099	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.018	-0.005	8.717	0.445	0.445	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.808	0.895	6.062	23.397	23.397	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.020	0.015	9.110	1.210	1.210	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.038	-0.014	6.572	1.338	1.338	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.022	-0.019	6.142	2.131	2.131	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.005	0.017	8.361	1.366	1.366	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.848	-0.901	11.739	-18.368	-18.368	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.795	0.873	13.642	19.824	19.824	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.004	-0.015	17.894	0.449	0.449	0.000	0.000	0.000	0.000
207	A	207	PHE	0	0.017	0.015	13.060	0.091	0.091	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.008	0.001	18.002	0.286	0.286	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.030	0.018	18.181	-0.609	-0.609	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.006	-0.008	19.804	0.780	0.780	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.009	-0.002	19.223	-0.446	-0.446	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.047	0.023	23.214	0.584	0.584	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.003	-0.001	25.632	-0.398	-0.398	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.007	-0.016	27.956	0.247	0.247	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.903	0.966	27.952	11.250	11.250	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.039	0.003	26.934	-0.319	-0.319	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.009	-0.013	25.470	-0.532	-0.532	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.884	-0.930	23.700	-12.961	-12.961	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.870	0.923	21.396	12.451	12.451	0.000	0.000	0.000	0.000
220	A	220	ILE	0	0.005	0.021	21.381	-0.489	-0.489	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.054	0.022	14.267	0.894	0.894	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.002	0.009	16.449	-0.971	-0.971	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.010	-0.008	17.370	-0.585	-0.585	0.000	0.000	0.000	0.000
224	A	224	ASN	0	-0.002	-0.009	17.831	0.028	0.028	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.026	-0.016	11.142	-0.814	-0.814	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.004	-0.002	12.552	-0.928	-0.928	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.007	-0.001	15.942	-0.050	-0.050	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.819	-0.868	14.537	-18.288	-18.288	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.831	0.917	8.791	30.166	30.166	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.009	0.018	14.463	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.003	0.004	17.297	-0.268	-0.268	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.779	-0.858	20.529	-11.205	-11.205	0.000	0.000	0.000	0.000
233	A	233	MET	0	0.002	0.005	19.857	-0.598	-0.598	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.011	0.013	23.098	0.611	0.611	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.008	0.009	24.599	-0.467	-0.467	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.051	0.003	26.970	0.505	0.505	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.020	0.016	29.096	-0.239	-0.239	0.000	0.000	0.000	0.000
238	A	238	GLY	0	-0.022	-0.012	31.005	0.216	0.216	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.013	0.013	24.517	0.077	0.077	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.017	0.002	30.105	0.058	0.058	0.000	0.000	0.000	0.000
241	A	241	PHE	0	0.033	0.015	31.642	0.161	0.161	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.016	0.017	31.931	0.255	0.255	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.008	-0.001	26.516	0.082	0.082	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.021	0.009	32.556	0.196	0.196	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.935	0.988	35.788	8.269	8.269	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.013	-0.006	34.220	0.206	0.206	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.077	-0.040	31.458	0.100	0.100	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.033	-0.029	36.140	-0.054	-0.054	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.018	0.007	39.061	0.169	0.169	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.044	0.014	39.486	0.093	0.093	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.811	-0.897	41.243	-7.455	-7.455	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.009	-0.028	38.252	-0.041	-0.041	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.003	0.024	41.661	-0.047	-0.047	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.072	-0.058	42.867	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.001	-0.023	38.175	-0.117	-0.117	0.000	0.000	0.000	0.000
256	A	256	LEU	0	-0.026	-0.007	33.820	0.008	0.008	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.039	0.003	35.609	-0.082	-0.082	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.742	-0.869	29.870	-10.636	-10.636	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.875	-0.954	33.152	-8.432	-8.432	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.978	-0.967	28.885	-11.042	-11.042	0.000	0.000	0.000	0.000
261	A	261	GLY	0	0.080	0.018	29.074	-0.093	-0.093	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.094	-0.051	29.853	-0.058	-0.058	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.873	0.925	32.214	9.229	9.229	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.041	0.031	26.031	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.015	0.002	28.216	-0.303	-0.303	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.925	0.952	29.264	8.939	8.939	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.849	-0.902	27.106	-11.032	-11.032	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.030	-0.015	23.115	-0.457	-0.457	0.000	0.000	0.000	0.000
269	A	269	MET	0	-0.013	-0.009	25.169	-0.415	-0.415	0.000	0.000	0.000	0.000
270	A	270	SER	0	0.002	-0.006	27.475	0.051	0.051	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.734	0.853	17.764	17.328	17.328	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.012	-0.009	23.130	-0.420	-0.420	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.937	-0.962	24.183	-10.562	-10.562	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.901	0.960	21.359	14.402	14.402	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.080	-0.067	18.867	0.174	0.174	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.019	0.004	21.814	-0.416	-0.416	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.075	-0.027	20.291	0.061	0.061	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.943	0.974	23.278	11.164	11.164	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.031	0.007	24.525	-0.298	-0.298	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.076	-0.040	26.998	0.649	0.649	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.053	0.032	28.842	-0.178	-0.178	0.000	0.000	0.000	0.000
282	A	282	PRO	0	-0.025	0.001	31.194	0.146	0.146	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.023	-0.033	33.984	0.051	0.051	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.773	-0.860	37.667	-7.946	-7.946	0.000	0.000	0.000	0.000
285	A	285	PHE	0	0.030	0.002	35.756	-0.270	-0.270	0.000	0.000	0.000	0.000
286	A	286	VAL	0	0.055	0.046	39.297	0.267	0.267	0.000	0.000	0.000	0.000
287	A	287	THR	0	-0.047	-0.041	40.391	-0.137	-0.137	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.049	0.022	42.927	0.105	0.105	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.810	-0.894	44.650	-6.644	-6.644	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.866	0.918	45.632	6.709	6.709	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.034	0.000	36.661	-0.085	-0.085	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.879	-0.954	42.433	-7.107	-7.107	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.915	-0.953	41.796	-7.726	-7.726	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.076	-0.041	43.190	0.073	0.073	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.043	-0.003	44.846	0.187	0.187	0.000	0.000	0.000	0.000
296	A	296	LYS	1	0.909	0.954	46.823	6.190	6.190	0.000	0.000	0.000	0.000
297	A	297	THR	0	0.020	0.002	44.436	-0.114	-0.114	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.041	-0.021	45.528	0.214	0.214	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.014	0.006	42.471	-0.233	-0.233	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.031	-0.005	42.963	0.164	0.164	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.011	-0.010	41.738	-0.149	-0.149	0.000	0.000	0.000	0.000
302	A	302	VAL	0	0.029	-0.011	37.808	0.059	0.059	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.041	-0.009	41.128	0.043	0.043	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.066	-0.032	44.544	0.106	0.106	0.000	0.000	0.000	0.000
305	A	305	GLY	0	0.027	0.034	43.520	0.110	0.110	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.037	-0.017	40.348	0.060	0.060	0.000	0.000	0.000	0.000
307	A	307	PRO	0	-0.009	0.003	44.707	0.037	0.037	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.065	0.013	46.918	-0.123	-0.123	0.000	0.000	0.000	0.000
309	A	309	GLY	0	-0.027	-0.023	47.661	0.115	0.115	0.000	0.000	0.000	0.000
310	A	310	TRP	0	-0.017	0.009	45.693	0.051	0.051	0.000	0.000	0.000	0.000
311	A	311	MET	0	-0.030	0.018	39.304	-0.067	-0.067	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.018	-0.002	39.188	0.113	0.113	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.051	-0.023	37.250	-0.203	-0.203	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.736	-0.871	34.814	-9.367	-9.367	0.000	0.000	0.000	0.000
315	A	315	CYS	0	-0.105	-0.024	33.832	0.126	0.126	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.057	0.028	35.875	0.104	0.104	0.000	0.000	0.000	0.000
317	A	317	PRO	0	0.021	0.007	37.224	-0.261	-0.261	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.852	-0.917	37.945	-8.056	-8.056	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.036	-0.060	34.333	-0.262	-0.262	0.000	0.000	0.000	0.000
320	A	320	SER	0	0.004	-0.006	33.474	-0.377	-0.377	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.868	0.949	33.303	7.958	7.958	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.913	0.964	32.503	9.226	9.226	0.000	0.000	0.000	0.000
323	A	323	TYR	0	-0.019	-0.026	29.414	-0.329	-0.329	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.003	-0.016	28.776	-0.328	-0.328	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.908	-0.969	29.679	-9.353	-9.353	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.026	-0.021	26.022	-0.184	-0.184	0.000	0.000	0.000	0.000
327	A	327	VAL	0	-0.012	-0.008	24.939	-0.501	-0.501	0.000	0.000	0.000	0.000
328	A	328	ALA	0	-0.032	-0.012	25.391	-0.257	-0.257	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.779	0.858	25.670	10.985	10.985	0.000	0.000	0.000	0.000
330	A	330	ALA	0	-0.023	0.012	21.030	-0.327	-0.327	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.955	0.976	18.791	13.756	13.756	0.000	0.000	0.000	0.000
332	A	332	GLN	0	-0.001	0.003	12.050	-0.520	-0.520	0.000	0.000	0.000	0.000
333	A	333	ILE	0	0.011	0.001	17.461	0.452	0.452	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.006	0.013	14.234	-0.556	-0.556	0.000	0.000	0.000	0.000
335	A	335	TRP	0	-0.001	-0.005	17.585	0.424	0.424	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.011	-0.009	18.899	-0.656	-0.656	0.000	0.000	0.000	0.000
337	A	337	GLY	0	0.049	0.025	20.969	0.237	0.237	0.000	0.000	0.000	0.000
338	A	338	PRO	0	0.017	0.018	24.666	-0.100	-0.100	0.000	0.000	0.000	0.000
339	A	339	VAL	0	-0.004	-0.023	27.979	-0.076	-0.076	0.000	0.000	0.000	0.000
340	A	340	GLY	0	0.034	0.015	30.073	0.255	0.255	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.051	-0.003	32.302	-0.311	-0.311	0.000	0.000	0.000	0.000
342	A	342	PHE	0	0.030	-0.010	29.937	0.207	0.207	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.892	-0.955	32.699	-9.639	-9.639	0.000	0.000	0.000	0.000
344	A	344	TRP	0	0.004	0.014	35.383	0.183	0.183	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.777	-0.881	38.478	-8.471	-8.471	0.000	0.000	0.000	0.000
346	A	346	ALA	0	-0.005	0.003	39.896	-0.032	-0.032	0.000	0.000	0.000	0.000
347	A	347	PHE	0	-0.041	-0.029	38.030	0.044	0.044	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.041	0.030	35.069	-0.278	-0.278	0.000	0.000	0.000	0.000
349	A	349	GLN	0	-0.050	-0.041	34.766	-0.295	-0.295	0.000	0.000	0.000	0.000
350	A	350	GLY	0	0.029	0.006	34.579	-0.085	-0.085	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.043	-0.039	29.241	-0.429	-0.429	0.000	0.000	0.000	0.000
352	A	352	LYS	1	0.889	0.946	30.611	8.257	8.257	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.040	0.026	32.156	-0.169	-0.169	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.028	-0.014	27.152	-0.152	-0.152	0.000	0.000	0.000	0.000
355	A	355	MET	0	0.011	0.027	25.634	-0.536	-0.536	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.873	-0.931	28.362	-9.668	-9.668	0.000	0.000	0.000	0.000
357	A	357	GLU	-1	-0.874	-0.928	29.128	-9.694	-9.694	0.000	0.000	0.000	0.000
358	A	358	VAL	0	-0.006	0.001	23.110	-0.296	-0.296	0.000	0.000	0.000	0.000
359	A	359	VAL	0	0.033	0.035	24.877	-0.398	-0.398	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.826	0.898	26.984	9.450	9.450	0.000	0.000	0.000	0.000
361	A	361	ALA	0	-0.003	-0.006	24.106	-0.042	-0.042	0.000	0.000	0.000	0.000
362	A	362	THR	0	-0.016	-0.008	21.512	-0.497	-0.497	0.000	0.000	0.000	0.000
363	A	363	SER	0	-0.045	-0.025	23.511	-0.058	-0.058	0.000	0.000	0.000	0.000
364	A	364	ARG	1	0.764	0.891	22.784	12.496	12.496	0.000	0.000	0.000	0.000
365	A	365	GLY	0	-0.010	-0.005	21.929	-0.042	-0.042	0.000	0.000	0.000	0.000
366	A	366	CYS	0	-0.125	-0.035	20.245	-0.753	-0.753	0.000	0.000	0.000	0.000
367	A	367	ILE	0	0.014	0.002	13.839	-0.075	-0.075	0.000	0.000	0.000	0.000
368	A	368	THR	0	0.011	-0.020	17.309	-0.570	-0.570	0.000	0.000	0.000	0.000
369	A	369	ILE	0	-0.023	-0.016	13.034	-0.241	-0.241	0.000	0.000	0.000	0.000
370	A	370	ILE	0	0.000	0.005	17.362	0.080	0.080	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.034	0.015	17.825	-0.690	-0.690	0.000	0.000	0.000	0.000
372	A	372	GLY	0	0.039	0.012	18.606	0.735	0.735	0.000	0.000	0.000	0.000
373	A	373	GLY	0	-0.019	-0.017	20.440	0.142	0.142	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.870	-0.928	23.976	-11.747	-11.747	0.000	0.000	0.000	0.000
375	A	375	THR	0	-0.025	-0.014	22.109	0.457	0.457	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.059	0.024	22.128	0.166	0.166	0.000	0.000	0.000	0.000
377	A	377	THR	0	-0.050	-0.037	24.070	0.431	0.431	0.000	0.000	0.000	0.000
378	A	378	CYS	0	-0.067	-0.013	27.167	0.514	0.514	0.000	0.000	0.000	0.000
379	A	379	CYS	0	-0.040	-0.001	25.197	0.158	0.158	0.000	0.000	0.000	0.000
380	A	380	ALA	0	0.036	0.022	27.484	0.350	0.350	0.000	0.000	0.000	0.000
381	A	381	LYS	1	0.810	0.915	29.542	9.277	9.277	0.000	0.000	0.000	0.000
382	A	382	TRP	0	0.022	-0.015	29.902	0.256	0.256	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.031	-0.001	30.690	0.282	0.282	0.000	0.000	0.000	0.000
384	A	384	THR	0	0.013	-0.035	27.490	0.066	0.066	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.860	-0.932	25.129	-12.260	-12.260	0.000	0.000	0.000	0.000
386	A	386	ASP	-1	-0.909	-0.954	24.012	-11.295	-11.295	0.000	0.000	0.000	0.000
387	A	387	LYS	1	0.810	0.910	25.393	10.201	10.201	0.000	0.000	0.000	0.000
388	A	388	VAL	0	0.012	0.004	21.331	0.058	0.058	0.000	0.000	0.000	0.000
389	A	389	SER	0	0.006	0.012	17.259	-0.143	-0.143	0.000	0.000	0.000	0.000
390	A	390	HIS	0	-0.074	-0.073	14.942	0.077	0.077	0.000	0.000	0.000	0.000
391	A	391	VAL	0	0.079	0.053	17.891	0.245	0.245	0.000	0.000	0.000	0.000
392	A	392	SER	0	-0.096	-0.060	15.668	-0.211	-0.211	0.000	0.000	0.000	0.000
393	A	393	THR	0	-0.031	-0.054	17.667	0.923	0.923	0.000	0.000	0.000	0.000
394	A	394	GLY	0	0.028	0.008	17.421	0.744	0.744	0.000	0.000	0.000	0.000
395	A	395	GLY	0	-0.012	0.016	17.594	-0.682	-0.682	0.000	0.000	0.000	0.000
396	A	396	GLY	0	0.028	0.014	18.497	-0.417	-0.417	0.000	0.000	0.000	0.000
397	A	397	ALA	0	0.032	0.027	14.236	-0.630	-0.630	0.000	0.000	0.000	0.000
398	A	398	SER	0	0.000	-0.024	13.446	-1.465	-1.465	0.000	0.000	0.000	0.000
399	A	399	LEU	0	0.017	0.014	14.165	-1.016	-1.016	0.000	0.000	0.000	0.000
400	A	400	GLU	-1	-0.815	-0.912	13.595	-19.916	-19.916	0.000	0.000	0.000	0.000
401	A	401	LEU	0	0.008	0.000	7.809	-1.797	-1.797	0.000	0.000	0.000	0.000
402	A	402	LEU	0	-0.046	-0.019	10.538	-1.653	-1.653	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.867	-0.936	13.011	-18.063	-18.063	0.000	0.000	0.000	0.000
404	A	404	GLY	0	-0.037	-0.008	9.553	0.555	0.555	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.774	0.888	9.200	18.195	18.195	0.000	0.000	0.000	0.000
406	A	406	VAL	0	0.004	-0.002	6.245	-2.814	-2.814	0.000	0.000	0.000	0.000
407	A	407	LEU	0	0.005	0.009	8.384	3.188	3.188	0.000	0.000	0.000	0.000
408	A	408	PRO	0	0.041	0.021	10.012	-1.884	-1.884	0.000	0.000	0.000	0.000
409	A	409	GLY	0	0.038	0.020	12.283	-0.186	-0.186	0.000	0.000	0.000	0.000
410	A	410	VAL	0	-0.055	-0.032	7.179	0.060	0.060	0.000	0.000	0.000	0.000
411	A	411	ASP	-1	-0.927	-0.974	7.391	-38.956	-38.956	0.000	0.000	0.000	0.000
412	A	412	ALA	0	0.013	0.011	8.870	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	413	LEU	0	-0.027	-0.003	9.892	2.187	2.187	0.000	0.000	0.000	0.000
414	A	414	SER	0	-0.016	-0.013	10.012	-1.283	-1.283	0.000	0.000	0.000	0.000
415	A	415	ASN	0	0.029	0.009	6.800	-4.041	-4.041	0.000	0.000	0.000	0.000
416	A	416	VAL	-1	-0.949	-0.961	7.567	-24.563	-24.563	0.000	0.000	0.000	0.000

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