FMO DATABASE

FMODB ID: LVG79

Calculation Name: 2J0S-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoaminophosphonic acid-adenylate ester | magnesium ion

Ligand 3-letter code: ANP | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2J0S

Chain ID: A

ChEMBL ID:

UniProt ID: O15234

Base Structure: X-ray

Registration Date: 2025-10-05

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	391
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7060317.29136
FMO2-HF: Nuclear repulsion	6901710.208203
FMO2-HF: Total energy	-158607.083158
FMO2-MP2: Total energy	-159064.067451

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:21:GLU)

Summations of interaction energy for fragment #1(A:21:GLU)

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.
-57.861	-69.579	42.425	-14.933	-15.774	0.08

Interaction energy analysis for fragmet #1(A:21:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.015

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	23	MET	0	0.023	0.025	2.001	-16.788	-18.659	11.210	-2.925	-6.414	-0.037
4	A	24	THR	0	-0.003	-0.016	1.650	-38.752	-49.414	31.176	-11.851	-8.663	0.113
5	A	25	LYS	1	0.853	0.924	3.654	-13.683	-13.038	0.040	-0.148	-0.537	0.004
207	A	227	GLU	-1	-0.807	-0.879	4.441	24.777	24.947	-0.001	-0.009	-0.160	0.000
6	A	26	VAL	0	0.002	0.022	5.783	-2.789	-2.789	0.000	0.000	0.000	0.000
7	A	27	GLU	-1	-0.896	-0.930	8.064	2.244	2.244	0.000	0.000	0.000	0.000
8	A	28	PHE	0	-0.067	-0.039	8.654	-0.414	-0.414	0.000	0.000	0.000	0.000
9	A	29	GLU	-1	-0.903	-0.947	13.167	-0.238	-0.238	0.000	0.000	0.000	0.000
10	A	30	THR	0	-0.059	-0.046	16.903	0.173	0.173	0.000	0.000	0.000	0.000
11	A	31	SER	0	-0.007	-0.006	19.574	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	32	GLU	-1	-0.870	-0.934	20.469	-0.407	-0.407	0.000	0.000	0.000	0.000
13	A	33	GLU	-1	-0.874	-0.926	22.203	-0.314	-0.314	0.000	0.000	0.000	0.000
14	A	34	VAL	0	-0.068	-0.034	23.568	0.069	0.069	0.000	0.000	0.000	0.000
15	A	35	ASP	-1	-0.816	-0.878	26.278	0.031	0.031	0.000	0.000	0.000	0.000
16	A	36	VAL	0	-0.045	-0.036	29.869	0.067	0.067	0.000	0.000	0.000	0.000
17	A	37	THR	0	-0.006	-0.002	32.474	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	38	PRO	0	-0.018	-0.011	35.204	0.040	0.040	0.000	0.000	0.000	0.000
19	A	39	THR	0	0.022	0.007	37.777	0.018	0.018	0.000	0.000	0.000	0.000
20	A	40	PHE	0	0.078	0.019	36.592	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	41	ASP	-1	-0.793	-0.886	39.521	0.181	0.181	0.000	0.000	0.000	0.000
22	A	42	THR	0	-0.041	-0.038	39.495	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	43	MET	0	-0.080	-0.018	34.298	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	44	GLY	0	0.000	0.015	36.985	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	45	LEU	0	-0.050	-0.030	36.353	0.003	0.003	0.000	0.000	0.000	0.000
26	A	46	ARG	1	0.829	0.922	40.115	-0.229	-0.229	0.000	0.000	0.000	0.000
27	A	47	GLU	-1	-0.886	-0.955	43.194	0.147	0.147	0.000	0.000	0.000	0.000
28	A	48	ASP	-1	-0.825	-0.925	45.448	0.210	0.210	0.000	0.000	0.000	0.000
29	A	49	LEU	0	0.008	-0.014	38.205	0.018	0.018	0.000	0.000	0.000	0.000
30	A	50	LEU	0	-0.057	-0.012	41.928	0.023	0.023	0.000	0.000	0.000	0.000
31	A	51	ARG	1	0.962	0.977	43.581	-0.191	-0.191	0.000	0.000	0.000	0.000
32	A	52	GLY	0	0.015	0.016	44.016	0.006	0.006	0.000	0.000	0.000	0.000
33	A	53	ILE	0	-0.025	-0.028	39.005	0.019	0.019	0.000	0.000	0.000	0.000
34	A	54	TYR	0	-0.065	-0.058	42.309	0.021	0.021	0.000	0.000	0.000	0.000
35	A	55	ALA	0	-0.051	-0.017	45.318	0.000	0.000	0.000	0.000	0.000	0.000
36	A	56	TYR	0	-0.062	-0.028	39.713	0.015	0.015	0.000	0.000	0.000	0.000
37	A	57	GLY	0	0.020	0.021	43.946	0.019	0.019	0.000	0.000	0.000	0.000
38	A	58	PHE	0	-0.093	-0.047	37.510	0.026	0.026	0.000	0.000	0.000	0.000
39	A	59	GLU	-1	-0.879	-0.943	41.895	0.276	0.276	0.000	0.000	0.000	0.000
40	A	60	LYS	1	0.944	0.959	37.861	-0.321	-0.321	0.000	0.000	0.000	0.000
41	A	61	PRO	0	-0.034	0.019	35.049	0.033	0.033	0.000	0.000	0.000	0.000
42	A	62	SER	0	0.035	-0.002	32.049	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	63	ALA	0	0.028	0.010	30.130	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	64	ILE	0	0.040	0.026	25.241	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	65	GLN	0	0.013	0.008	28.833	-0.065	-0.065	0.000	0.000	0.000	0.000
46	A	66	GLN	0	-0.022	-0.036	31.761	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	67	ARG	1	0.888	0.961	26.929	-0.414	-0.414	0.000	0.000	0.000	0.000
48	A	68	ALA	0	0.035	0.002	26.485	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	69	ILE	0	0.002	0.007	27.849	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	70	LYS	1	0.868	0.911	30.721	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	71	GLN	0	-0.005	-0.020	25.886	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	72	ILE	0	0.013	0.013	26.663	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	73	ILE	0	-0.026	-0.013	28.516	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	74	LYS	1	0.877	0.964	27.909	0.009	0.009	0.000	0.000	0.000	0.000
55	A	75	GLY	0	-0.004	0.002	28.763	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	76	ARG	1	0.815	0.912	20.307	0.228	0.228	0.000	0.000	0.000	0.000
57	A	77	ASP	-1	-0.736	-0.848	20.641	0.518	0.518	0.000	0.000	0.000	0.000
58	A	78	VAL	0	-0.054	-0.033	21.797	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	79	ILE	0	-0.011	0.000	15.379	0.193	0.193	0.000	0.000	0.000	0.000
60	A	80	ALA	0	0.004	-0.005	19.590	-0.107	-0.107	0.000	0.000	0.000	0.000
61	A	81	GLN	0	-0.002	-0.001	18.937	0.147	0.147	0.000	0.000	0.000	0.000
62	A	82	SER	0	0.027	-0.014	22.132	-0.170	-0.170	0.000	0.000	0.000	0.000
63	A	83	GLN	0	0.099	0.064	25.222	0.091	0.091	0.000	0.000	0.000	0.000
64	A	84	SER	0	-0.034	-0.011	26.918	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	85	GLY	0	0.041	0.018	28.835	-0.062	-0.062	0.000	0.000	0.000	0.000
66	A	86	THR	0	-0.016	-0.005	28.818	-0.067	-0.067	0.000	0.000	0.000	0.000
67	A	87	GLY	0	0.066	0.036	31.542	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	88	LYS	1	0.826	0.928	25.248	-1.232	-1.232	0.000	0.000	0.000	0.000
69	A	89	THR	0	0.009	-0.021	29.126	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	90	ALA	0	0.015	0.018	30.758	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	91	THR	0	-0.008	-0.006	28.569	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	92	PHE	0	0.082	0.043	27.620	-0.059	-0.059	0.000	0.000	0.000	0.000
73	A	93	SER	0	-0.049	-0.026	30.359	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	94	ILE	0	0.021	0.010	33.870	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	95	SER	0	0.019	-0.016	31.148	-0.049	-0.049	0.000	0.000	0.000	0.000
76	A	96	VAL	0	0.005	-0.006	31.406	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	97	LEU	0	-0.005	-0.003	33.783	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	98	GLN	0	0.050	0.036	35.818	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	99	CYS	0	-0.039	-0.006	33.696	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	100	LEU	0	-0.059	-0.018	36.146	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	101	ASP	-1	-0.854	-0.932	38.725	0.128	0.128	0.000	0.000	0.000	0.000
82	A	102	ILE	0	0.026	-0.003	41.533	0.016	0.016	0.000	0.000	0.000	0.000
83	A	103	GLN	0	0.019	0.012	44.194	0.013	0.013	0.000	0.000	0.000	0.000
84	A	104	VAL	0	-0.020	0.005	40.940	0.000	0.000	0.000	0.000	0.000	0.000
85	A	105	ARG	1	0.866	0.941	42.278	-0.233	-0.233	0.000	0.000	0.000	0.000
86	A	106	GLU	-1	-0.809	-0.877	39.718	0.237	0.237	0.000	0.000	0.000	0.000
87	A	107	THR	0	-0.063	-0.047	34.746	0.004	0.004	0.000	0.000	0.000	0.000
88	A	108	GLN	0	0.034	0.023	35.069	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	109	ALA	0	0.008	0.016	32.109	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	110	LEU	0	-0.017	-0.007	28.938	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	111	ILE	0	0.022	0.009	28.740	0.046	0.046	0.000	0.000	0.000	0.000
92	A	112	LEU	0	-0.026	-0.015	24.898	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	113	ALA	0	0.040	0.007	26.765	0.052	0.052	0.000	0.000	0.000	0.000
94	A	114	PRO	0	0.065	0.021	24.730	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	115	THR	0	-0.025	-0.014	26.736	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	116	ARG	1	0.914	0.944	30.413	-0.890	-0.890	0.000	0.000	0.000	0.000
97	A	117	GLU	-1	-0.770	-0.873	33.804	0.824	0.824	0.000	0.000	0.000	0.000
98	A	118	LEU	0	0.012	0.023	28.620	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	119	ALA	0	0.027	0.015	32.020	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	120	VAL	0	0.012	-0.006	33.283	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	121	GLN	0	-0.003	0.021	33.589	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	122	ILE	0	0.013	0.007	30.124	-0.038	-0.038	0.000	0.000	0.000	0.000
103	A	123	GLN	0	-0.052	-0.030	34.653	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	124	LYS	1	0.948	0.965	37.609	-0.589	-0.589	0.000	0.000	0.000	0.000
105	A	125	GLY	0	0.036	0.033	37.359	-0.030	-0.030	0.000	0.000	0.000	0.000
106	A	126	LEU	0	-0.006	-0.019	34.762	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	127	LEU	0	-0.037	-0.022	38.472	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	128	ALA	0	0.007	0.006	41.871	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	129	LEU	0	-0.031	-0.013	37.521	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	130	GLY	0	0.033	-0.003	41.424	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	131	ASP	-1	-0.949	-0.953	42.676	0.287	0.287	0.000	0.000	0.000	0.000
112	A	132	TYR	0	-0.055	-0.034	46.234	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	133	MET	0	-0.050	-0.008	40.934	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	134	ASN	0	-0.046	-0.015	45.916	0.002	0.002	0.000	0.000	0.000	0.000
115	A	135	VAL	0	0.017	0.009	40.574	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	136	GLN	0	-0.015	0.004	42.881	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	137	CYS	0	0.030	0.032	38.650	0.017	0.017	0.000	0.000	0.000	0.000
118	A	138	HIS	0	0.011	-0.015	38.644	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	139	ALA	0	0.018	0.009	36.615	0.035	0.035	0.000	0.000	0.000	0.000
120	A	140	CYS	0	-0.016	0.013	34.797	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	141	ILE	0	-0.009	-0.006	34.104	0.073	0.073	0.000	0.000	0.000	0.000
122	A	142	GLY	0	0.007	0.002	34.463	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	143	GLY	0	-0.001	-0.013	35.888	0.001	0.001	0.000	0.000	0.000	0.000
124	A	144	THR	0	0.022	0.014	39.058	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	145	ASN	0	0.025	0.003	41.234	0.003	0.003	0.000	0.000	0.000	0.000
126	A	146	VAL	0	0.080	0.030	39.675	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	147	GLY	0	0.009	0.018	42.079	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	148	GLU	-1	-0.896	-0.965	44.835	0.400	0.400	0.000	0.000	0.000	0.000
129	A	149	ASP	-1	-0.758	-0.859	38.770	0.577	0.577	0.000	0.000	0.000	0.000
130	A	150	ILE	0	-0.021	-0.013	41.737	0.000	0.000	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.934	0.973	42.885	-0.343	-0.343	0.000	0.000	0.000	0.000
132	A	152	LYS	1	0.874	0.946	42.332	-0.442	-0.442	0.000	0.000	0.000	0.000
133	A	153	LEU	0	-0.026	-0.005	37.359	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	154	ASP	-1	-0.844	-0.918	41.612	0.337	0.337	0.000	0.000	0.000	0.000
135	A	155	TYR	0	-0.097	-0.039	44.499	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	156	GLY	0	0.028	0.032	43.173	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	157	GLN	0	-0.054	-0.066	39.830	0.003	0.003	0.000	0.000	0.000	0.000
138	A	158	HIS	0	0.031	0.044	39.485	0.031	0.031	0.000	0.000	0.000	0.000
139	A	159	VAL	0	0.029	0.009	34.446	0.009	0.009	0.000	0.000	0.000	0.000
140	A	160	VAL	0	-0.003	0.000	33.703	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.055	0.040	32.563	0.037	0.037	0.000	0.000	0.000	0.000
142	A	162	GLY	0	-0.002	-0.021	31.461	-0.042	-0.042	0.000	0.000	0.000	0.000
143	A	163	THR	0	-0.008	-0.002	29.436	0.051	0.051	0.000	0.000	0.000	0.000
144	A	164	PRO	0	0.048	0.025	25.176	-0.082	-0.082	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.051	0.033	27.813	-0.063	-0.063	0.000	0.000	0.000	0.000
146	A	166	ARG	1	0.738	0.865	29.727	-0.705	-0.705	0.000	0.000	0.000	0.000
147	A	167	VAL	0	0.050	0.019	29.987	-0.064	-0.064	0.000	0.000	0.000	0.000
148	A	168	PHE	0	0.085	0.030	28.555	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	169	ASP	-1	-0.857	-0.920	30.705	0.583	0.583	0.000	0.000	0.000	0.000
150	A	170	MET	0	-0.028	-0.011	34.118	-0.051	-0.051	0.000	0.000	0.000	0.000
151	A	171	ILE	0	0.040	0.034	30.396	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	172	ARG	1	0.868	0.957	31.415	-0.765	-0.765	0.000	0.000	0.000	0.000
153	A	173	ARG	1	0.793	0.886	34.774	-0.575	-0.575	0.000	0.000	0.000	0.000
154	A	174	ARG	1	0.921	0.961	37.172	-0.351	-0.351	0.000	0.000	0.000	0.000
155	A	175	SER	0	0.007	0.007	38.504	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	176	LEU	0	0.028	0.010	33.130	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	177	ARG	1	0.822	0.892	35.967	-0.317	-0.317	0.000	0.000	0.000	0.000
158	A	178	THR	0	0.039	-0.015	31.548	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	179	ARG	1	0.794	0.865	33.500	-0.190	-0.190	0.000	0.000	0.000	0.000
160	A	180	ALA	0	0.038	0.028	35.187	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	181	ILE	0	-0.095	-0.032	29.979	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.893	0.952	31.186	-0.237	-0.237	0.000	0.000	0.000	0.000
163	A	183	MET	0	-0.016	0.006	28.215	0.018	0.018	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.006	0.002	23.236	0.016	0.016	0.000	0.000	0.000	0.000
165	A	185	VAL	0	0.000	-0.007	25.479	0.024	0.024	0.000	0.000	0.000	0.000
166	A	186	LEU	0	-0.030	-0.015	20.234	0.028	0.028	0.000	0.000	0.000	0.000
167	A	187	ASP	-1	-0.733	-0.870	23.631	1.175	1.175	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.844	-0.939	23.273	1.601	1.601	0.000	0.000	0.000	0.000
169	A	189	ALA	0	0.021	-0.001	19.303	0.161	0.161	0.000	0.000	0.000	0.000
170	A	190	ASP	-1	-0.732	-0.794	16.844	2.668	2.668	0.000	0.000	0.000	0.000
171	A	191	GLU	-1	-0.883	-0.936	17.440	2.459	2.459	0.000	0.000	0.000	0.000
172	A	192	MET	0	-0.085	-0.030	19.896	0.063	0.063	0.000	0.000	0.000	0.000
173	A	193	LEU	0	0.013	0.001	15.156	-0.077	-0.077	0.000	0.000	0.000	0.000
174	A	194	ASN	0	0.031	0.026	15.194	0.523	0.523	0.000	0.000	0.000	0.000
175	A	195	LYS	1	0.950	0.955	15.381	-3.532	-3.532	0.000	0.000	0.000	0.000
176	A	196	GLY	0	-0.011	0.007	16.952	-0.188	-0.188	0.000	0.000	0.000	0.000
177	A	197	PHE	0	-0.026	-0.004	19.908	-0.309	-0.309	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.939	0.980	13.007	-3.551	-3.551	0.000	0.000	0.000	0.000
179	A	199	GLU	-1	-0.865	-0.944	16.898	2.225	2.225	0.000	0.000	0.000	0.000
180	A	200	GLN	0	-0.008	-0.009	20.114	-0.326	-0.326	0.000	0.000	0.000	0.000
181	A	201	ILE	0	-0.002	-0.008	20.041	-0.193	-0.193	0.000	0.000	0.000	0.000
182	A	202	TYR	0	-0.021	-0.009	19.129	-0.174	-0.174	0.000	0.000	0.000	0.000
183	A	203	ASP	-1	-0.908	-0.961	21.225	1.011	1.011	0.000	0.000	0.000	0.000
184	A	204	VAL	0	-0.066	-0.040	24.672	-0.142	-0.142	0.000	0.000	0.000	0.000
185	A	205	TYR	0	0.007	-0.001	20.821	-0.100	-0.100	0.000	0.000	0.000	0.000
186	A	206	ARG	1	0.906	0.958	22.299	-1.035	-1.035	0.000	0.000	0.000	0.000
187	A	207	TYR	0	-0.047	-0.019	25.144	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	208	LEU	0	-0.030	0.005	25.799	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	209	PRO	0	0.005	0.016	28.280	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	210	PRO	0	0.004	0.001	26.705	0.035	0.035	0.000	0.000	0.000	0.000
191	A	211	ALA	0	-0.013	-0.005	25.269	-0.026	-0.026	0.000	0.000	0.000	0.000
192	A	212	THR	0	-0.043	-0.024	26.065	0.003	0.003	0.000	0.000	0.000	0.000
193	A	213	GLN	0	-0.021	-0.016	24.914	0.043	0.043	0.000	0.000	0.000	0.000
194	A	214	VAL	0	-0.017	-0.021	20.197	0.108	0.108	0.000	0.000	0.000	0.000
195	A	215	VAL	0	0.002	-0.001	22.584	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	216	LEU	0	-0.032	-0.016	17.342	0.127	0.127	0.000	0.000	0.000	0.000
197	A	217	ILE	0	0.008	0.008	21.399	-0.072	-0.072	0.000	0.000	0.000	0.000
198	A	218	SER	0	0.004	-0.024	20.389	0.043	0.043	0.000	0.000	0.000	0.000
199	A	219	ALA	0	-0.030	-0.015	22.485	-0.135	-0.135	0.000	0.000	0.000	0.000
200	A	220	THR	0	-0.012	-0.012	19.137	-0.102	-0.102	0.000	0.000	0.000	0.000
201	A	221	LEU	0	0.022	0.000	15.603	0.036	0.036	0.000	0.000	0.000	0.000
202	A	222	PRO	0	0.036	0.023	13.089	0.127	0.127	0.000	0.000	0.000	0.000
203	A	223	HIS	1	0.801	0.876	6.489	-9.519	-9.519	0.000	0.000	0.000	0.000
204	A	224	GLU	-1	-0.860	-0.933	7.794	8.776	8.776	0.000	0.000	0.000	0.000
205	A	225	ILE	0	-0.036	-0.025	8.763	-0.393	-0.393	0.000	0.000	0.000	0.000
206	A	226	LEU	0	0.012	0.006	10.867	-0.561	-0.561	0.000	0.000	0.000	0.000
208	A	228	MET	0	-0.044	-0.017	8.353	-1.665	-1.665	0.000	0.000	0.000	0.000
209	A	229	THR	0	-0.009	-0.020	10.225	-1.235	-1.235	0.000	0.000	0.000	0.000
210	A	230	ASN	0	-0.020	-0.024	9.032	-1.520	-1.520	0.000	0.000	0.000	0.000
211	A	231	LYS	1	0.860	0.930	9.437	-1.044	-1.044	0.000	0.000	0.000	0.000
212	A	232	PHE	0	-0.022	-0.006	14.142	-0.123	-0.123	0.000	0.000	0.000	0.000
213	A	233	MET	0	-0.010	0.017	16.518	0.090	0.090	0.000	0.000	0.000	0.000
214	A	234	THR	0	-0.053	-0.028	16.722	-0.189	-0.189	0.000	0.000	0.000	0.000
215	A	235	ASP	-1	-0.895	-0.954	17.222	-0.547	-0.547	0.000	0.000	0.000	0.000
216	A	236	PRO	0	-0.028	-0.003	16.104	0.051	0.051	0.000	0.000	0.000	0.000
217	A	237	ILE	0	0.010	0.007	18.171	-0.056	-0.056	0.000	0.000	0.000	0.000
218	A	238	ARG	1	0.938	0.972	12.913	-0.532	-0.532	0.000	0.000	0.000	0.000
219	A	239	ILE	0	0.016	0.009	19.232	-0.161	-0.161	0.000	0.000	0.000	0.000
220	A	240	LEU	0	-0.004	-0.013	15.534	0.188	0.188	0.000	0.000	0.000	0.000
221	A	241	VAL	0	-0.016	-0.003	19.746	-0.178	-0.178	0.000	0.000	0.000	0.000
222	A	242	LYS	1	0.997	1.013	17.859	-0.622	-0.622	0.000	0.000	0.000	0.000
223	A	243	ARG	1	0.924	0.953	15.685	-2.255	-2.255	0.000	0.000	0.000	0.000
224	A	244	ASP	-1	-0.862	-0.941	20.270	1.170	1.170	0.000	0.000	0.000	0.000
225	A	245	GLU	-1	-0.916	-0.945	22.923	0.693	0.693	0.000	0.000	0.000	0.000
226	A	246	LEU	0	-0.065	-0.028	20.793	-0.046	-0.046	0.000	0.000	0.000	0.000
227	A	247	THR	0	-0.028	-0.017	24.466	0.004	0.004	0.000	0.000	0.000	0.000
228	A	248	LEU	0	-0.030	-0.020	27.529	-0.064	-0.064	0.000	0.000	0.000	0.000
229	A	249	GLU	-1	-0.867	-0.929	30.885	0.573	0.573	0.000	0.000	0.000	0.000
230	A	250	GLY	0	-0.037	-0.015	33.543	-0.031	-0.031	0.000	0.000	0.000	0.000
231	A	251	ILE	0	-0.038	-0.016	31.826	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	252	LYS	1	0.874	0.940	33.960	-0.591	-0.591	0.000	0.000	0.000	0.000
233	A	253	GLN	0	0.032	0.027	29.648	0.088	0.088	0.000	0.000	0.000	0.000
234	A	254	PHE	0	0.049	0.023	34.307	-0.027	-0.027	0.000	0.000	0.000	0.000
235	A	255	PHE	0	-0.042	-0.024	34.161	0.070	0.070	0.000	0.000	0.000	0.000
236	A	256	VAL	0	0.050	0.027	36.183	-0.048	-0.048	0.000	0.000	0.000	0.000
237	A	257	ALA	0	-0.014	-0.001	37.227	0.043	0.043	0.000	0.000	0.000	0.000
238	A	258	VAL	0	-0.027	-0.008	38.065	-0.045	-0.045	0.000	0.000	0.000	0.000
239	A	259	GLU	-1	-0.911	-0.957	38.783	0.609	0.609	0.000	0.000	0.000	0.000
240	A	260	ARG	1	0.868	0.925	40.409	-0.606	-0.606	0.000	0.000	0.000	0.000
241	A	261	GLU	-1	-0.756	-0.870	36.897	0.895	0.895	0.000	0.000	0.000	0.000
242	A	262	GLU	-1	-0.872	-0.956	39.709	0.653	0.653	0.000	0.000	0.000	0.000
243	A	263	TRP	0	0.092	0.029	42.526	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	264	LYS	1	0.792	0.908	34.512	-0.966	-0.966	0.000	0.000	0.000	0.000
245	A	265	PHE	0	-0.009	-0.010	41.225	0.003	0.003	0.000	0.000	0.000	0.000
246	A	266	ASP	-1	-0.850	-0.925	43.978	0.534	0.534	0.000	0.000	0.000	0.000
247	A	267	THR	0	0.009	-0.008	41.567	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	268	LEU	0	-0.045	-0.032	41.007	0.007	0.007	0.000	0.000	0.000	0.000
249	A	269	CYS	0	-0.076	-0.033	43.811	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	270	ASP	-1	-0.897	-0.942	47.084	0.478	0.478	0.000	0.000	0.000	0.000
251	A	271	LEU	0	-0.020	-0.012	41.926	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	272	TYR	0	-0.007	-0.008	46.045	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	273	ASP	-1	-0.870	-0.947	47.535	0.429	0.429	0.000	0.000	0.000	0.000
254	A	274	THR	0	-0.081	-0.060	45.718	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	275	LEU	0	-0.061	-0.029	41.994	0.019	0.019	0.000	0.000	0.000	0.000
256	A	276	THR	0	-0.053	-0.036	44.959	0.000	0.000	0.000	0.000	0.000	0.000
257	A	277	ILE	0	0.016	0.023	47.196	-0.016	-0.016	0.000	0.000	0.000	0.000
258	A	278	THR	0	-0.063	-0.039	43.674	-0.014	-0.014	0.000	0.000	0.000	0.000
259	A	279	GLN	0	-0.034	-0.028	42.835	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	280	ALA	0	0.056	0.033	40.423	0.019	0.019	0.000	0.000	0.000	0.000
261	A	281	VAL	0	-0.043	-0.023	35.387	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	282	ILE	0	0.025	0.021	37.059	0.023	0.023	0.000	0.000	0.000	0.000
263	A	283	PHE	0	-0.001	-0.009	31.834	0.016	0.016	0.000	0.000	0.000	0.000
264	A	284	CYS	0	-0.005	0.004	33.739	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	285	ASN	0	-0.012	-0.026	28.233	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	286	THR	0	-0.056	-0.035	30.387	0.026	0.026	0.000	0.000	0.000	0.000
267	A	287	LYS	1	0.837	0.896	32.497	-1.062	-1.062	0.000	0.000	0.000	0.000
268	A	288	ARG	1	1.012	1.004	35.603	-0.836	-0.836	0.000	0.000	0.000	0.000
269	A	289	LYS	1	0.746	0.861	35.305	-0.986	-0.986	0.000	0.000	0.000	0.000
270	A	290	VAL	0	0.043	0.033	35.701	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	291	ASP	-1	-0.851	-0.902	38.432	0.720	0.720	0.000	0.000	0.000	0.000
272	A	292	TRP	0	-0.023	-0.014	40.403	-0.021	-0.021	0.000	0.000	0.000	0.000
273	A	293	LEU	0	0.007	0.010	39.414	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	294	THR	0	-0.023	-0.049	41.705	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	295	GLU	-1	-0.926	-0.956	44.110	0.498	0.498	0.000	0.000	0.000	0.000
276	A	296	LYS	1	0.922	0.980	45.655	-0.602	-0.602	0.000	0.000	0.000	0.000
277	A	297	MET	0	-0.023	-0.014	44.684	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	298	ARG	1	0.878	0.950	46.117	-0.576	-0.576	0.000	0.000	0.000	0.000
279	A	299	GLU	-1	-0.936	-0.968	50.274	0.476	0.476	0.000	0.000	0.000	0.000
280	A	300	ALA	0	-0.069	-0.031	50.264	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	301	ASN	0	-0.066	-0.031	52.291	-0.016	-0.016	0.000	0.000	0.000	0.000
282	A	302	PHE	0	0.037	0.022	48.753	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	303	THR	0	-0.013	-0.003	49.657	0.008	0.008	0.000	0.000	0.000	0.000
284	A	304	VAL	0	0.014	0.020	44.611	0.014	0.014	0.000	0.000	0.000	0.000
285	A	305	SER	0	-0.023	-0.007	43.652	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	306	SER	0	0.072	0.031	40.882	0.013	0.013	0.000	0.000	0.000	0.000
287	A	307	MET	0	-0.017	-0.023	36.821	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	308	HIS	0	-0.007	-0.022	34.882	0.102	0.102	0.000	0.000	0.000	0.000
289	A	309	GLY	0	-0.020	-0.015	33.545	-0.027	-0.027	0.000	0.000	0.000	0.000
290	A	310	ASP	-1	-0.809	-0.888	34.467	0.935	0.935	0.000	0.000	0.000	0.000
291	A	311	MET	0	0.002	0.046	37.213	-0.023	-0.023	0.000	0.000	0.000	0.000
292	A	312	PRO	0	0.035	0.018	39.419	0.021	0.021	0.000	0.000	0.000	0.000
293	A	313	GLN	0	0.047	0.008	37.782	0.039	0.039	0.000	0.000	0.000	0.000
294	A	314	LYS	1	0.814	0.884	41.114	-0.501	-0.501	0.000	0.000	0.000	0.000
295	A	315	GLU	-1	-0.829	-0.899	43.228	0.585	0.585	0.000	0.000	0.000	0.000
296	A	316	ARG	1	0.844	0.905	33.803	-0.868	-0.868	0.000	0.000	0.000	0.000
297	A	317	GLU	-1	-0.889	-0.949	40.857	0.540	0.540	0.000	0.000	0.000	0.000
298	A	318	SER	0	-0.066	-0.034	42.323	-0.026	-0.026	0.000	0.000	0.000	0.000
299	A	319	ILE	0	0.086	0.039	41.640	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	320	MET	0	-0.047	-0.004	37.573	0.013	0.013	0.000	0.000	0.000	0.000
301	A	321	LYS	1	0.905	0.955	41.665	-0.486	-0.486	0.000	0.000	0.000	0.000
302	A	322	GLU	-1	-0.817	-0.883	45.168	0.513	0.513	0.000	0.000	0.000	0.000
303	A	323	PHE	0	0.014	0.017	39.051	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	324	ARG	1	0.804	0.886	37.129	-0.673	-0.673	0.000	0.000	0.000	0.000
305	A	325	SER	0	-0.061	-0.042	43.581	-0.017	-0.017	0.000	0.000	0.000	0.000
306	A	326	GLY	0	0.038	0.036	46.007	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	327	ALA	0	-0.016	0.006	47.243	-0.014	-0.014	0.000	0.000	0.000	0.000
308	A	328	SER	0	-0.047	-0.035	44.742	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	329	ARG	1	0.873	0.933	46.034	-0.457	-0.457	0.000	0.000	0.000	0.000
310	A	330	VAL	0	0.069	0.027	42.612	0.018	0.018	0.000	0.000	0.000	0.000
311	A	331	LEU	0	-0.039	0.011	38.150	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	332	ILE	0	0.044	0.037	38.541	0.043	0.043	0.000	0.000	0.000	0.000
313	A	333	SER	0	-0.021	-0.052	35.101	0.005	0.005	0.000	0.000	0.000	0.000
314	A	334	THR	0	0.036	0.017	31.225	0.016	0.016	0.000	0.000	0.000	0.000
315	A	335	ASP	-1	-0.781	-0.891	27.023	1.482	1.482	0.000	0.000	0.000	0.000
316	A	336	VAL	0	-0.069	-0.021	28.731	0.041	0.041	0.000	0.000	0.000	0.000
317	A	337	TRP	0	0.053	-0.016	30.769	-0.029	-0.029	0.000	0.000	0.000	0.000
318	A	338	ALA	0	-0.014	0.008	27.739	-0.033	-0.033	0.000	0.000	0.000	0.000
319	A	339	ARG	1	0.814	0.872	20.312	-2.137	-2.137	0.000	0.000	0.000	0.000
320	A	340	GLY	0	0.058	0.024	28.045	-0.083	-0.083	0.000	0.000	0.000	0.000
321	A	341	LEU	0	-0.130	-0.071	29.904	-0.081	-0.081	0.000	0.000	0.000	0.000
322	A	342	ASP	-1	-0.828	-0.892	33.506	0.729	0.729	0.000	0.000	0.000	0.000
323	A	343	VAL	0	0.043	0.011	36.124	-0.032	-0.032	0.000	0.000	0.000	0.000
324	A	344	PRO	0	-0.024	-0.012	39.405	0.009	0.009	0.000	0.000	0.000	0.000
325	A	345	GLN	0	0.012	0.012	40.405	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	346	VAL	0	-0.032	-0.005	37.558	-0.009	-0.009	0.000	0.000	0.000	0.000
327	A	347	SER	0	0.002	0.009	39.197	0.016	0.016	0.000	0.000	0.000	0.000
328	A	348	LEU	0	0.038	0.032	39.287	0.018	0.018	0.000	0.000	0.000	0.000
329	A	349	ILE	0	-0.067	-0.033	33.244	0.018	0.018	0.000	0.000	0.000	0.000
330	A	350	ILE	0	0.048	0.030	36.593	0.000	0.000	0.000	0.000	0.000	0.000
331	A	351	ASN	0	-0.025	-0.023	30.282	0.063	0.063	0.000	0.000	0.000	0.000
332	A	352	TYR	0	0.071	0.027	33.508	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	353	ASP	-1	-0.766	-0.867	31.231	1.044	1.044	0.000	0.000	0.000	0.000
334	A	354	LEU	0	0.064	0.034	27.709	0.015	0.015	0.000	0.000	0.000	0.000
335	A	355	PRO	0	-0.014	0.009	24.908	0.021	0.021	0.000	0.000	0.000	0.000
336	A	356	ASN	0	-0.008	-0.015	23.120	0.012	0.012	0.000	0.000	0.000	0.000
337	A	357	ASN	0	0.009	0.011	18.877	0.051	0.051	0.000	0.000	0.000	0.000
338	A	358	ARG	1	0.974	0.985	18.123	-2.802	-2.802	0.000	0.000	0.000	0.000
339	A	359	GLU	-1	-0.873	-0.920	17.426	3.097	3.097	0.000	0.000	0.000	0.000
340	A	360	LEU	0	-0.023	-0.029	20.879	-0.225	-0.225	0.000	0.000	0.000	0.000
341	A	361	TYR	0	-0.029	-0.024	23.958	-0.152	-0.152	0.000	0.000	0.000	0.000
342	A	362	ILE	0	0.057	0.031	23.046	-0.146	-0.146	0.000	0.000	0.000	0.000
343	A	363	HIS	0	-0.068	-0.033	22.519	-0.282	-0.282	0.000	0.000	0.000	0.000
344	A	364	ARG	1	0.800	0.872	27.056	-1.481	-1.481	0.000	0.000	0.000	0.000
345	A	365	ILE	0	0.047	0.030	28.935	-0.093	-0.093	0.000	0.000	0.000	0.000
346	A	366	GLY	0	0.006	0.018	29.914	-0.086	-0.086	0.000	0.000	0.000	0.000
347	A	367	ARG	1	0.771	0.897	28.690	-1.158	-1.158	0.000	0.000	0.000	0.000
348	A	368	SER	0	-0.002	0.012	33.802	-0.072	-0.072	0.000	0.000	0.000	0.000
349	A	369	GLY	0	0.050	0.014	34.413	0.035	0.035	0.000	0.000	0.000	0.000
350	A	370	ARG	1	0.709	0.826	31.549	-0.868	-0.868	0.000	0.000	0.000	0.000
351	A	371	TYR	0	-0.021	-0.013	34.704	-0.036	-0.036	0.000	0.000	0.000	0.000
352	A	372	GLY	0	0.020	0.021	35.352	-0.041	-0.041	0.000	0.000	0.000	0.000
353	A	373	ARG	1	0.856	0.934	36.679	-0.578	-0.578	0.000	0.000	0.000	0.000
354	A	374	LYS	1	0.961	0.989	37.589	-0.415	-0.415	0.000	0.000	0.000	0.000
355	A	375	GLY	0	0.052	0.012	37.686	0.006	0.006	0.000	0.000	0.000	0.000
356	A	376	VAL	0	-0.006	0.016	37.751	0.006	0.006	0.000	0.000	0.000	0.000
357	A	377	ALA	0	0.002	0.000	33.419	0.018	0.018	0.000	0.000	0.000	0.000
358	A	378	ILE	0	0.018	0.015	35.442	0.004	0.004	0.000	0.000	0.000	0.000
359	A	379	ASN	0	-0.011	-0.016	31.452	0.096	0.096	0.000	0.000	0.000	0.000
360	A	380	PHE	0	0.021	0.014	34.318	-0.038	-0.038	0.000	0.000	0.000	0.000
361	A	381	VAL	0	0.001	0.001	31.865	0.060	0.060	0.000	0.000	0.000	0.000
362	A	382	LYS	1	0.956	0.985	34.006	-0.970	-0.970	0.000	0.000	0.000	0.000
363	A	383	ASN	0	-0.018	-0.021	34.134	0.050	0.050	0.000	0.000	0.000	0.000
364	A	384	ASP	-1	-0.805	-0.896	30.843	0.984	0.984	0.000	0.000	0.000	0.000
365	A	385	ASP	-1	-0.907	-0.950	29.703	1.239	1.239	0.000	0.000	0.000	0.000
366	A	386	ILE	0	-0.010	-0.002	29.563	0.077	0.077	0.000	0.000	0.000	0.000
367	A	387	ARG	1	0.850	0.914	27.123	-1.048	-1.048	0.000	0.000	0.000	0.000
368	A	388	ILE	0	0.033	0.019	24.234	0.082	0.082	0.000	0.000	0.000	0.000
369	A	389	LEU	0	-0.016	-0.001	25.299	0.105	0.105	0.000	0.000	0.000	0.000
370	A	390	ARG	1	0.849	0.889	27.363	-0.893	-0.893	0.000	0.000	0.000	0.000
371	A	391	ASP	-1	-0.865	-0.926	21.953	1.999	1.999	0.000	0.000	0.000	0.000
372	A	392	ILE	0	-0.091	-0.048	22.551	0.152	0.152	0.000	0.000	0.000	0.000
373	A	393	GLU	-1	-0.803	-0.887	23.992	1.029	1.029	0.000	0.000	0.000	0.000
374	A	394	GLN	0	0.004	0.003	22.084	0.060	0.060	0.000	0.000	0.000	0.000
375	A	395	TYR	0	-0.090	-0.039	15.783	0.163	0.163	0.000	0.000	0.000	0.000
376	A	396	TYR	0	-0.058	-0.087	20.409	0.171	0.171	0.000	0.000	0.000	0.000
377	A	397	SER	0	-0.016	0.010	22.936	-0.136	-0.136	0.000	0.000	0.000	0.000
378	A	398	THR	0	-0.005	0.011	25.190	-0.114	-0.114	0.000	0.000	0.000	0.000
379	A	399	GLN	0	-0.046	-0.028	28.134	-0.044	-0.044	0.000	0.000	0.000	0.000
380	A	400	ILE	0	-0.082	-0.049	28.212	0.009	0.009	0.000	0.000	0.000	0.000
381	A	401	ASP	-1	-0.788	-0.878	32.402	0.779	0.779	0.000	0.000	0.000	0.000
382	A	402	GLU	-1	-0.884	-0.959	35.551	0.702	0.702	0.000	0.000	0.000	0.000
383	A	403	MET	0	-0.051	-0.013	38.763	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	404	PRO	0	-0.018	0.004	40.732	-0.023	-0.023	0.000	0.000	0.000	0.000
385	A	405	MET	0	0.028	-0.005	43.827	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	406	ASN	0	-0.039	-0.011	45.434	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	407	VAL	0	0.008	-0.011	42.713	0.011	0.011	0.000	0.000	0.000	0.000
388	A	408	ALA	0	-0.008	0.014	44.987	0.013	0.013	0.000	0.000	0.000	0.000
389	A	409	ASP	-1	-0.897	-0.982	46.059	0.420	0.420	0.000	0.000	0.000	0.000
390	A	410	LEU	0	-0.109	-0.045	40.488	-0.014	-0.014	0.000	0.000	0.000	0.000
391	A	411	ILE	-1	-0.887	-0.931	41.943	0.545	0.545	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:GLU)