FMO DATABASE

FMODB ID: 652LZ

Calculation Name: 1IO1-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IO1

Chain ID: A

ChEMBL ID:

UniProt ID: P06179

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	395
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-4840970.081431
FMO2-HF: Nuclear repulsion	4698242.132999
FMO2-HF: Total energy	-142727.948431
FMO2-MP2: Total energy	-143150.853992

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:56:ASN)

Summations of interaction energy for fragment #1(A:56:ASN)

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.
-87.134	-84.711	7.655	-4.258	-5.821	0.022

Interaction energy analysis for fragmet #1(A:56:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.918

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	58	LYS	1	0.966	0.983	1.971	27.067	28.692	7.618	-4.016	-5.227	0.020
4	A	59	GLY	0	0.050	0.043	3.594	2.516	3.064	0.037	-0.172	-0.414	0.002
391	A	446	LEU	0	-0.074	-0.045	3.863	-3.039	-2.789	0.000	-0.070	-0.180	0.000
5	A	60	LEU	0	0.080	0.046	5.423	3.541	3.541	0.000	0.000	0.000	0.000
6	A	61	THR	0	-0.053	-0.042	6.396	4.093	4.093	0.000	0.000	0.000	0.000
7	A	62	GLN	0	-0.001	-0.002	7.698	1.676	1.676	0.000	0.000	0.000	0.000
8	A	63	ALA	0	0.032	0.032	9.345	1.873	1.873	0.000	0.000	0.000	0.000
9	A	64	SER	0	0.031	0.005	11.358	2.217	2.217	0.000	0.000	0.000	0.000
10	A	65	ARG	1	0.853	0.925	8.457	24.054	24.054	0.000	0.000	0.000	0.000
11	A	66	ASN	0	0.058	0.025	12.596	1.134	1.134	0.000	0.000	0.000	0.000
12	A	67	ALA	0	0.026	0.018	15.259	1.034	1.034	0.000	0.000	0.000	0.000
13	A	68	ASN	0	-0.053	-0.034	16.218	1.467	1.467	0.000	0.000	0.000	0.000
14	A	69	ASP	-1	-0.880	-0.923	17.186	-14.250	-14.250	0.000	0.000	0.000	0.000
15	A	70	GLY	0	-0.009	-0.008	19.346	0.724	0.724	0.000	0.000	0.000	0.000
16	A	71	ILE	0	-0.025	-0.017	20.932	0.644	0.644	0.000	0.000	0.000	0.000
17	A	72	SER	0	-0.003	-0.008	21.788	0.670	0.670	0.000	0.000	0.000	0.000
18	A	73	ILE	0	-0.013	0.011	23.634	0.603	0.603	0.000	0.000	0.000	0.000
19	A	74	ALA	0	0.027	0.026	25.463	0.505	0.505	0.000	0.000	0.000	0.000
20	A	75	GLN	0	-0.037	-0.025	26.292	0.409	0.409	0.000	0.000	0.000	0.000
21	A	76	THR	0	-0.052	-0.036	27.369	0.405	0.405	0.000	0.000	0.000	0.000
22	A	77	THR	0	-0.028	-0.030	29.243	0.377	0.377	0.000	0.000	0.000	0.000
23	A	78	GLU	-1	-0.798	-0.877	31.385	-8.379	-8.379	0.000	0.000	0.000	0.000
24	A	79	GLY	0	-0.007	-0.003	32.719	0.296	0.296	0.000	0.000	0.000	0.000
25	A	80	ALA	0	-0.001	-0.003	34.217	0.282	0.282	0.000	0.000	0.000	0.000
26	A	81	LEU	0	0.033	0.011	34.694	0.275	0.275	0.000	0.000	0.000	0.000
27	A	82	ASN	0	-0.013	0.002	37.215	0.302	0.302	0.000	0.000	0.000	0.000
28	A	83	GLU	-1	-0.843	-0.917	38.861	-6.964	-6.964	0.000	0.000	0.000	0.000
29	A	84	ILE	0	0.004	0.014	39.057	0.238	0.238	0.000	0.000	0.000	0.000
30	A	85	ASN	0	0.022	0.009	41.472	0.259	0.259	0.000	0.000	0.000	0.000
31	A	86	ASN	0	-0.049	-0.033	42.608	0.223	0.223	0.000	0.000	0.000	0.000
32	A	87	ASN	0	-0.028	-0.024	43.889	0.350	0.350	0.000	0.000	0.000	0.000
33	A	88	LEU	0	0.040	0.019	44.482	0.188	0.188	0.000	0.000	0.000	0.000
34	A	89	GLN	0	-0.013	-0.011	46.736	0.293	0.293	0.000	0.000	0.000	0.000
35	A	90	ARG	1	0.835	0.917	49.190	5.911	5.911	0.000	0.000	0.000	0.000
36	A	91	VAL	0	0.029	-0.006	50.393	0.154	0.154	0.000	0.000	0.000	0.000
37	A	92	ARG	1	0.853	0.915	51.530	6.050	6.050	0.000	0.000	0.000	0.000
38	A	93	GLU	-1	-0.904	-0.944	52.343	-5.780	-5.780	0.000	0.000	0.000	0.000
39	A	94	LEU	0	-0.017	0.001	54.014	0.137	0.137	0.000	0.000	0.000	0.000
40	A	95	ALA	0	0.031	0.019	56.186	0.117	0.117	0.000	0.000	0.000	0.000
41	A	96	VAL	0	-0.043	-0.016	57.347	0.113	0.113	0.000	0.000	0.000	0.000
42	A	97	GLN	0	-0.025	-0.011	59.423	0.031	0.031	0.000	0.000	0.000	0.000
43	A	98	SER	0	-0.041	-0.035	60.758	0.109	0.109	0.000	0.000	0.000	0.000
44	A	99	ALA	0	-0.002	0.000	62.453	0.084	0.084	0.000	0.000	0.000	0.000
45	A	100	ASN	0	0.019	0.041	64.266	0.130	0.130	0.000	0.000	0.000	0.000
46	A	101	SER	0	0.008	-0.015	66.866	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	102	THR	0	-0.085	-0.058	69.946	0.060	0.060	0.000	0.000	0.000	0.000
48	A	103	ASN	0	-0.079	-0.021	64.875	0.031	0.031	0.000	0.000	0.000	0.000
49	A	104	SER	0	-0.007	-0.026	68.883	0.043	0.043	0.000	0.000	0.000	0.000
50	A	105	GLN	0	0.055	0.000	68.208	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	106	SER	0	-0.001	-0.001	66.915	-0.040	-0.040	0.000	0.000	0.000	0.000
52	A	107	ASP	-1	-0.833	-0.882	65.417	-4.703	-4.703	0.000	0.000	0.000	0.000
53	A	108	LEU	0	-0.003	-0.003	63.599	-0.097	-0.097	0.000	0.000	0.000	0.000
54	A	109	ASP	-1	-0.763	-0.847	62.258	-4.866	-4.866	0.000	0.000	0.000	0.000
55	A	110	SER	0	-0.047	-0.015	61.226	-0.118	-0.118	0.000	0.000	0.000	0.000
56	A	111	ILE	0	0.001	-0.006	59.017	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	112	GLN	0	0.031	0.021	56.500	-0.070	-0.070	0.000	0.000	0.000	0.000
58	A	113	ALA	0	-0.013	0.014	56.771	-0.112	-0.112	0.000	0.000	0.000	0.000
59	A	114	GLU	-1	-0.778	-0.880	53.066	-5.979	-5.979	0.000	0.000	0.000	0.000
60	A	115	ILE	0	0.019	0.005	53.091	-0.139	-0.139	0.000	0.000	0.000	0.000
61	A	116	THR	0	-0.030	-0.036	52.098	-0.121	-0.121	0.000	0.000	0.000	0.000
62	A	117	GLN	0	-0.050	-0.024	51.102	-0.127	-0.127	0.000	0.000	0.000	0.000
63	A	118	ARG	1	0.790	0.890	47.899	6.080	6.080	0.000	0.000	0.000	0.000
64	A	119	LEU	0	0.025	0.016	47.237	-0.159	-0.159	0.000	0.000	0.000	0.000
65	A	120	ASN	0	0.017	-0.003	46.735	-0.120	-0.120	0.000	0.000	0.000	0.000
66	A	121	GLU	-1	-0.792	-0.844	42.703	-7.180	-7.180	0.000	0.000	0.000	0.000
67	A	122	ILE	0	-0.017	-0.004	42.843	-0.211	-0.211	0.000	0.000	0.000	0.000
68	A	123	ASP	-1	-0.792	-0.881	41.825	-6.912	-6.912	0.000	0.000	0.000	0.000
69	A	124	ARG	1	0.744	0.831	39.019	7.181	7.181	0.000	0.000	0.000	0.000
70	A	125	VAL	0	-0.021	-0.012	37.739	-0.231	-0.231	0.000	0.000	0.000	0.000
71	A	126	SER	0	-0.013	0.009	37.263	-0.245	-0.245	0.000	0.000	0.000	0.000
72	A	127	GLY	0	0.013	0.005	36.738	-0.204	-0.204	0.000	0.000	0.000	0.000
73	A	128	GLN	0	-0.048	-0.031	36.110	-0.141	-0.141	0.000	0.000	0.000	0.000
74	A	129	THR	0	-0.040	-0.026	32.221	-0.203	-0.203	0.000	0.000	0.000	0.000
75	A	130	GLN	0	-0.043	-0.037	28.399	-0.312	-0.312	0.000	0.000	0.000	0.000
76	A	131	PHE	0	0.028	0.023	21.551	0.033	0.033	0.000	0.000	0.000	0.000
77	A	132	ASN	0	-0.018	-0.011	20.439	0.142	0.142	0.000	0.000	0.000	0.000
78	A	133	GLY	0	0.027	0.020	24.586	-0.097	-0.097	0.000	0.000	0.000	0.000
79	A	134	VAL	0	-0.012	-0.011	24.821	0.422	0.422	0.000	0.000	0.000	0.000
80	A	135	LYS	1	0.906	0.947	27.875	9.143	9.143	0.000	0.000	0.000	0.000
81	A	136	VAL	0	0.003	-0.010	28.658	0.159	0.159	0.000	0.000	0.000	0.000
82	A	137	LEU	0	0.061	0.040	31.254	0.001	0.001	0.000	0.000	0.000	0.000
83	A	138	ALA	0	0.017	0.029	34.493	0.255	0.255	0.000	0.000	0.000	0.000
84	A	139	GLN	0	-0.035	-0.035	31.652	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	140	ASP	-1	-0.827	-0.913	33.957	-8.523	-8.523	0.000	0.000	0.000	0.000
86	A	141	ASN	0	-0.086	-0.046	28.007	-0.235	-0.235	0.000	0.000	0.000	0.000
87	A	142	THR	0	0.001	-0.006	26.774	0.018	0.018	0.000	0.000	0.000	0.000
88	A	143	LEU	0	-0.019	-0.013	23.765	-0.288	-0.288	0.000	0.000	0.000	0.000
89	A	144	THR	0	-0.002	0.005	21.231	-0.141	-0.141	0.000	0.000	0.000	0.000
90	A	145	ILE	0	-0.041	-0.013	17.573	-0.482	-0.482	0.000	0.000	0.000	0.000
91	A	146	GLN	0	-0.034	-0.026	12.816	0.922	0.922	0.000	0.000	0.000	0.000
92	A	147	VAL	0	-0.028	-0.033	14.396	-0.601	-0.601	0.000	0.000	0.000	0.000
93	A	148	GLY	0	0.030	0.019	13.283	-0.673	-0.673	0.000	0.000	0.000	0.000
94	A	149	ALA	0	-0.102	-0.057	8.908	-1.165	-1.165	0.000	0.000	0.000	0.000
95	A	150	ASN	0	-0.097	-0.064	10.285	-2.261	-2.261	0.000	0.000	0.000	0.000
96	A	151	ASP	-1	-0.873	-0.934	12.945	-18.397	-18.397	0.000	0.000	0.000	0.000
97	A	152	GLY	0	0.009	0.006	15.816	0.450	0.450	0.000	0.000	0.000	0.000
98	A	153	GLU	-1	-0.837	-0.886	13.843	-21.781	-21.781	0.000	0.000	0.000	0.000
99	A	154	THR	0	-0.050	-0.048	16.595	-1.027	-1.027	0.000	0.000	0.000	0.000
100	A	155	ILE	0	-0.054	-0.021	19.204	0.292	0.292	0.000	0.000	0.000	0.000
101	A	156	ASP	-1	-0.804	-0.897	21.644	-13.134	-13.134	0.000	0.000	0.000	0.000
102	A	157	ILE	0	-0.051	-0.034	23.316	0.215	0.215	0.000	0.000	0.000	0.000
103	A	158	ASP	-1	-0.883	-0.917	26.746	-10.106	-10.106	0.000	0.000	0.000	0.000
104	A	159	LEU	0	-0.018	0.000	27.591	0.253	0.253	0.000	0.000	0.000	0.000
105	A	160	LYS	1	0.918	0.956	31.412	9.004	9.004	0.000	0.000	0.000	0.000
106	A	161	GLN	0	-0.036	-0.004	35.165	0.072	0.072	0.000	0.000	0.000	0.000
107	A	162	ILE	0	-0.025	0.008	37.559	0.170	0.170	0.000	0.000	0.000	0.000
108	A	163	ASN	0	0.048	0.020	39.770	0.072	0.072	0.000	0.000	0.000	0.000
109	A	164	SER	0	0.030	-0.019	42.728	0.071	0.071	0.000	0.000	0.000	0.000
110	A	165	GLN	0	-0.021	0.000	44.960	0.126	0.126	0.000	0.000	0.000	0.000
111	A	166	THR	0	-0.019	-0.027	41.445	0.109	0.109	0.000	0.000	0.000	0.000
112	A	167	LEU	0	-0.037	-0.013	42.727	0.008	0.008	0.000	0.000	0.000	0.000
113	A	168	GLY	0	-0.011	0.002	45.931	0.100	0.100	0.000	0.000	0.000	0.000
114	A	169	LEU	0	-0.081	-0.065	48.544	0.163	0.163	0.000	0.000	0.000	0.000
115	A	170	ASP	-1	-0.833	-0.924	49.060	-6.047	-6.047	0.000	0.000	0.000	0.000
116	A	171	THR	0	-0.067	-0.024	50.801	0.112	0.112	0.000	0.000	0.000	0.000
117	A	172	LEU	0	-0.047	-0.014	53.164	0.130	0.130	0.000	0.000	0.000	0.000
118	A	173	ASN	0	-0.022	-0.038	55.251	0.079	0.079	0.000	0.000	0.000	0.000
119	A	174	VAL	0	0.018	0.002	58.520	0.041	0.041	0.000	0.000	0.000	0.000
120	A	175	GLN	0	-0.006	0.001	61.133	0.015	0.015	0.000	0.000	0.000	0.000
121	A	176	GLN	0	0.033	0.018	63.842	0.056	0.056	0.000	0.000	0.000	0.000
122	A	177	LYS	1	0.846	0.933	66.392	4.704	4.704	0.000	0.000	0.000	0.000
123	A	178	TYR	0	-0.029	-0.029	67.646	0.075	0.075	0.000	0.000	0.000	0.000
124	A	179	LYS	1	0.919	0.959	71.866	3.931	3.931	0.000	0.000	0.000	0.000
125	A	180	VAL	0	0.012	0.004	71.834	0.028	0.028	0.000	0.000	0.000	0.000
126	A	181	SER	0	-0.073	-0.039	74.793	0.071	0.071	0.000	0.000	0.000	0.000
127	A	182	ASP	-1	-0.762	-0.851	76.867	-4.006	-4.006	0.000	0.000	0.000	0.000
128	A	183	THR	0	-0.012	-0.002	79.020	0.063	0.063	0.000	0.000	0.000	0.000
129	A	184	ALA	0	0.028	0.015	80.944	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	185	ALA	0	-0.002	-0.004	79.825	0.029	0.029	0.000	0.000	0.000	0.000
131	A	186	THR	0	-0.041	-0.027	81.704	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	187	VAL	0	0.029	0.032	79.546	0.011	0.011	0.000	0.000	0.000	0.000
133	A	188	THR	0	-0.023	-0.020	82.003	0.046	0.046	0.000	0.000	0.000	0.000
134	A	189	GLY	0	0.058	0.039	82.480	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	190	TYR	0	-0.035	-0.024	83.150	0.009	0.009	0.000	0.000	0.000	0.000
136	A	191	ALA	0	0.050	0.039	78.223	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	192	ASP	-1	-0.908	-0.948	78.474	-3.928	-3.928	0.000	0.000	0.000	0.000
138	A	193	THR	0	-0.006	-0.011	78.136	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	194	THR	0	-0.011	-0.017	75.179	0.003	0.003	0.000	0.000	0.000	0.000
140	A	195	ILE	0	-0.026	0.012	77.756	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	196	ALA	0	0.020	0.013	81.440	0.022	0.022	0.000	0.000	0.000	0.000
142	A	197	LEU	0	-0.013	-0.010	83.170	0.029	0.029	0.000	0.000	0.000	0.000
143	A	198	ASP	-1	-0.788	-0.865	86.981	-3.483	-3.483	0.000	0.000	0.000	0.000
144	A	199	ASN	0	-0.019	-0.043	88.543	0.072	0.072	0.000	0.000	0.000	0.000
145	A	200	SER	0	-0.102	-0.056	90.771	0.060	0.060	0.000	0.000	0.000	0.000
146	A	201	THR	0	0.020	-0.005	92.548	0.031	0.031	0.000	0.000	0.000	0.000
147	A	202	PHE	0	0.001	0.015	94.987	0.047	0.047	0.000	0.000	0.000	0.000
148	A	203	LYS	1	0.902	0.932	97.112	3.129	3.129	0.000	0.000	0.000	0.000
149	A	204	ALA	0	-0.010	-0.002	98.972	0.038	0.038	0.000	0.000	0.000	0.000
150	A	205	SER	0	-0.030	-0.013	99.096	0.026	0.026	0.000	0.000	0.000	0.000
151	A	206	ALA	0	0.039	0.015	101.055	0.027	0.027	0.000	0.000	0.000	0.000
152	A	207	THR	0	0.001	-0.002	103.050	0.036	0.036	0.000	0.000	0.000	0.000
153	A	208	GLY	0	-0.028	-0.008	105.769	0.031	0.031	0.000	0.000	0.000	0.000
154	A	209	LEU	0	-0.048	-0.010	104.371	0.026	0.026	0.000	0.000	0.000	0.000
155	A	210	GLY	0	-0.030	-0.008	108.300	0.026	0.026	0.000	0.000	0.000	0.000
156	A	211	GLY	0	-0.014	0.000	108.325	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	212	THR	0	-0.065	-0.045	106.900	0.013	0.013	0.000	0.000	0.000	0.000
158	A	213	ASP	-1	-0.800	-0.897	101.434	-3.133	-3.133	0.000	0.000	0.000	0.000
159	A	214	GLN	0	-0.047	-0.004	102.508	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	215	LYS	1	0.817	0.891	97.859	3.072	3.072	0.000	0.000	0.000	0.000
161	A	216	ILE	0	0.055	0.028	94.094	0.030	0.030	0.000	0.000	0.000	0.000
162	A	217	ASP	-1	-0.857	-0.884	95.640	-3.185	-3.185	0.000	0.000	0.000	0.000
163	A	218	GLY	0	-0.032	-0.028	91.766	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	219	ASP	-1	-0.791	-0.869	86.934	-3.591	-3.591	0.000	0.000	0.000	0.000
165	A	220	LEU	0	-0.009	-0.007	89.783	0.047	0.047	0.000	0.000	0.000	0.000
166	A	221	LYS	1	0.875	0.953	90.114	3.330	3.330	0.000	0.000	0.000	0.000
167	A	222	PHE	0	0.001	-0.010	87.293	0.035	0.035	0.000	0.000	0.000	0.000
168	A	223	ASP	-1	-0.746	-0.847	90.701	-3.318	-3.318	0.000	0.000	0.000	0.000
169	A	224	ASP	-1	-0.901	-0.949	87.780	-3.530	-3.530	0.000	0.000	0.000	0.000
170	A	225	THR	0	-0.026	-0.003	89.675	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	226	THR	0	-0.101	-0.081	92.734	0.023	0.023	0.000	0.000	0.000	0.000
172	A	227	GLY	0	-0.001	0.013	90.505	0.009	0.009	0.000	0.000	0.000	0.000
173	A	228	LYS	1	0.752	0.866	91.503	3.194	3.194	0.000	0.000	0.000	0.000
174	A	229	TYR	0	0.067	0.034	87.706	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	230	TYR	0	0.006	-0.002	93.442	0.060	0.060	0.000	0.000	0.000	0.000
176	A	231	ALA	0	0.034	0.024	94.692	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	232	LYS	1	0.866	0.926	96.760	3.186	3.186	0.000	0.000	0.000	0.000
178	A	233	VAL	0	-0.018	-0.014	98.201	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	234	THR	0	-0.012	-0.022	100.873	0.040	0.040	0.000	0.000	0.000	0.000
180	A	235	VAL	0	-0.014	-0.021	102.757	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	236	THR	0	0.023	0.019	104.348	0.024	0.024	0.000	0.000	0.000	0.000
182	A	237	GLY	0	0.031	0.008	106.682	0.004	0.004	0.000	0.000	0.000	0.000
183	A	238	GLY	0	0.016	0.007	109.340	0.026	0.026	0.000	0.000	0.000	0.000
184	A	239	THR	0	-0.048	-0.027	110.695	0.004	0.004	0.000	0.000	0.000	0.000
185	A	240	GLY	0	-0.006	-0.005	111.747	0.009	0.009	0.000	0.000	0.000	0.000
186	A	241	LYS	1	0.860	0.923	108.217	2.834	2.834	0.000	0.000	0.000	0.000
187	A	242	ASP	-1	-0.776	-0.866	105.384	-3.005	-3.005	0.000	0.000	0.000	0.000
188	A	243	GLY	0	-0.017	-0.015	104.012	0.026	0.026	0.000	0.000	0.000	0.000
189	A	244	TYR	0	-0.003	0.008	97.334	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	245	TYR	0	-0.013	-0.029	100.432	0.041	0.041	0.000	0.000	0.000	0.000
191	A	246	GLU	-1	-0.780	-0.866	97.650	-3.220	-3.220	0.000	0.000	0.000	0.000
192	A	247	VAL	0	-0.043	-0.034	94.315	0.026	0.026	0.000	0.000	0.000	0.000
193	A	248	SER	0	-0.012	-0.006	95.040	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	249	VAL	0	-0.001	-0.003	88.733	0.001	0.001	0.000	0.000	0.000	0.000
195	A	250	ASP	-1	-0.806	-0.893	88.164	-3.547	-3.547	0.000	0.000	0.000	0.000
196	A	251	LYS	1	0.895	0.934	86.593	3.537	3.537	0.000	0.000	0.000	0.000
197	A	252	THR	0	-0.044	-0.004	83.827	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	253	ASN	0	-0.137	-0.109	83.441	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	254	GLY	0	0.057	0.034	85.397	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	255	GLU	-1	-0.906	-0.928	87.160	-3.416	-3.416	0.000	0.000	0.000	0.000
201	A	256	VAL	0	0.011	0.012	90.577	0.019	0.019	0.000	0.000	0.000	0.000
202	A	257	THR	0	-0.022	-0.014	93.060	0.035	0.035	0.000	0.000	0.000	0.000
203	A	258	LEU	0	-0.019	-0.010	96.718	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	259	ALA	0	0.018	0.020	98.492	0.006	0.006	0.000	0.000	0.000	0.000
205	A	260	GLY	0	-0.017	-0.022	100.235	0.029	0.029	0.000	0.000	0.000	0.000
206	A	261	GLY	0	-0.013	0.003	103.350	0.029	0.029	0.000	0.000	0.000	0.000
207	A	262	ALA	0	-0.010	0.002	104.632	0.034	0.034	0.000	0.000	0.000	0.000
208	A	263	THR	0	0.049	0.010	106.362	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	264	SER	0	-0.036	-0.023	108.485	0.031	0.031	0.000	0.000	0.000	0.000
210	A	265	PRO	0	-0.008	0.013	105.752	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	266	LEU	0	0.019	0.019	101.267	0.028	0.028	0.000	0.000	0.000	0.000
212	A	267	THR	0	-0.019	-0.015	105.703	0.018	0.018	0.000	0.000	0.000	0.000
213	A	268	GLY	0	-0.021	-0.011	106.214	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	269	GLY	0	-0.043	-0.020	103.785	-0.016	-0.016	0.000	0.000	0.000	0.000
215	A	270	LEU	0	-0.002	0.000	95.792	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	271	PRO	0	-0.006	0.006	97.672	0.016	0.016	0.000	0.000	0.000	0.000
217	A	272	ALA	0	-0.004	-0.026	97.429	-0.028	-0.028	0.000	0.000	0.000	0.000
218	A	273	THR	0	-0.028	-0.034	94.316	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	274	ALA	0	-0.050	-0.018	92.975	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	275	THR	0	-0.046	-0.053	89.595	0.026	0.026	0.000	0.000	0.000	0.000
221	A	276	GLU	-1	-0.864	-0.894	85.936	-3.624	-3.624	0.000	0.000	0.000	0.000
222	A	277	ASP	-1	-0.929	-0.964	87.812	-3.439	-3.439	0.000	0.000	0.000	0.000
223	A	278	VAL	0	-0.026	-0.016	85.047	-0.055	-0.055	0.000	0.000	0.000	0.000
224	A	279	LYS	1	0.832	0.882	82.965	3.690	3.690	0.000	0.000	0.000	0.000
225	A	280	ASN	0	0.001	-0.015	79.669	0.029	0.029	0.000	0.000	0.000	0.000
226	A	281	VAL	0	-0.009	0.002	83.512	0.037	0.037	0.000	0.000	0.000	0.000
227	A	282	GLN	0	-0.015	0.001	82.835	-0.072	-0.072	0.000	0.000	0.000	0.000
228	A	283	VAL	0	-0.063	-0.033	79.907	0.043	0.043	0.000	0.000	0.000	0.000
229	A	284	ALA	0	0.049	0.022	82.835	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	285	ASN	0	-0.029	-0.035	79.929	-0.058	-0.058	0.000	0.000	0.000	0.000
231	A	286	ALA	0	-0.026	-0.023	80.238	-0.043	-0.043	0.000	0.000	0.000	0.000
232	A	287	ASP	-1	-0.857	-0.926	81.675	-3.718	-3.718	0.000	0.000	0.000	0.000
233	A	288	LEU	0	-0.063	-0.036	77.260	-0.029	-0.029	0.000	0.000	0.000	0.000
234	A	289	THR	0	0.033	0.017	76.647	-0.042	-0.042	0.000	0.000	0.000	0.000
235	A	290	GLU	-1	-0.873	-0.938	71.766	-4.335	-4.335	0.000	0.000	0.000	0.000
236	A	291	ALA	0	0.011	0.010	72.127	-0.055	-0.055	0.000	0.000	0.000	0.000
237	A	292	LYS	1	0.887	0.937	72.866	3.852	3.852	0.000	0.000	0.000	0.000
238	A	293	ALA	0	0.011	0.028	72.736	-0.014	-0.014	0.000	0.000	0.000	0.000
239	A	294	ALA	0	0.007	0.001	68.628	-0.043	-0.043	0.000	0.000	0.000	0.000
240	A	295	LEU	0	-0.003	-0.010	69.305	-0.049	-0.049	0.000	0.000	0.000	0.000
241	A	296	THR	0	-0.030	-0.022	71.305	0.000	0.000	0.000	0.000	0.000	0.000
242	A	297	ALA	0	-0.050	-0.025	67.736	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	298	ALA	0	-0.039	-0.010	66.873	-0.065	-0.065	0.000	0.000	0.000	0.000
244	A	299	GLY	0	-0.009	0.001	67.874	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	300	VAL	0	-0.053	-0.028	70.025	0.040	0.040	0.000	0.000	0.000	0.000
246	A	301	THR	0	-0.012	-0.013	72.447	0.034	0.034	0.000	0.000	0.000	0.000
247	A	302	GLY	0	-0.011	0.003	75.958	0.058	0.058	0.000	0.000	0.000	0.000
248	A	303	THR	0	-0.011	-0.020	77.779	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	304	ALA	0	0.014	0.014	76.721	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	305	SER	0	-0.053	-0.022	78.264	0.064	0.064	0.000	0.000	0.000	0.000
251	A	306	VAL	0	0.045	0.021	77.129	-0.060	-0.060	0.000	0.000	0.000	0.000
252	A	307	VAL	0	-0.013	-0.002	76.553	0.060	0.060	0.000	0.000	0.000	0.000
253	A	308	LYS	1	0.863	0.930	76.676	3.896	3.896	0.000	0.000	0.000	0.000
254	A	309	MET	0	-0.022	0.000	72.604	0.050	0.050	0.000	0.000	0.000	0.000
255	A	310	SER	0	-0.002	-0.015	75.625	0.016	0.016	0.000	0.000	0.000	0.000
256	A	311	TYR	0	0.025	0.019	70.857	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	312	THR	0	-0.051	-0.022	74.716	0.035	0.035	0.000	0.000	0.000	0.000
258	A	313	ASP	-1	-0.799	-0.897	72.993	-4.261	-4.261	0.000	0.000	0.000	0.000
259	A	314	ASN	0	-0.006	-0.025	71.397	0.087	0.087	0.000	0.000	0.000	0.000
260	A	315	ASN	0	-0.108	-0.044	74.200	0.058	0.058	0.000	0.000	0.000	0.000
261	A	316	GLY	0	-0.022	-0.004	77.831	0.060	0.060	0.000	0.000	0.000	0.000
262	A	317	LYS	1	0.933	0.969	73.553	4.286	4.286	0.000	0.000	0.000	0.000
263	A	318	THR	0	-0.009	-0.015	76.525	-0.032	-0.032	0.000	0.000	0.000	0.000
264	A	319	ILE	0	-0.054	-0.019	70.922	0.013	0.013	0.000	0.000	0.000	0.000
265	A	320	ASP	-1	-0.806	-0.888	75.429	-3.988	-3.988	0.000	0.000	0.000	0.000
266	A	321	GLY	0	-0.023	-0.020	72.015	-0.067	-0.067	0.000	0.000	0.000	0.000
267	A	322	GLY	0	-0.001	0.005	71.244	0.036	0.036	0.000	0.000	0.000	0.000
268	A	323	LEU	0	-0.001	-0.003	72.210	0.053	0.053	0.000	0.000	0.000	0.000
269	A	324	ALA	0	0.004	-0.002	71.958	-0.077	-0.077	0.000	0.000	0.000	0.000
270	A	325	VAL	0	-0.009	-0.002	72.835	0.073	0.073	0.000	0.000	0.000	0.000
271	A	326	LYS	1	0.859	0.930	73.713	3.924	3.924	0.000	0.000	0.000	0.000
272	A	327	VAL	0	-0.011	-0.012	73.949	0.055	0.055	0.000	0.000	0.000	0.000
273	A	328	GLY	0	0.001	0.007	75.465	-0.039	-0.039	0.000	0.000	0.000	0.000
274	A	329	ASP	-1	-0.923	-0.976	75.688	-4.006	-4.006	0.000	0.000	0.000	0.000
275	A	330	ASP	-1	-0.861	-0.901	70.903	-4.468	-4.468	0.000	0.000	0.000	0.000
276	A	331	TYR	0	-0.054	-0.072	71.523	0.045	0.045	0.000	0.000	0.000	0.000
277	A	332	TYR	0	0.023	0.000	68.038	-0.104	-0.104	0.000	0.000	0.000	0.000
278	A	333	SER	0	-0.003	-0.030	65.914	0.072	0.072	0.000	0.000	0.000	0.000
279	A	334	ALA	0	-0.037	-0.019	68.666	-0.029	-0.029	0.000	0.000	0.000	0.000
280	A	335	THR	0	0.004	0.002	68.028	0.003	0.003	0.000	0.000	0.000	0.000
281	A	336	GLN	0	-0.023	-0.007	70.613	0.037	0.037	0.000	0.000	0.000	0.000
282	A	337	ASN	0	-0.028	-0.021	70.852	-0.086	-0.086	0.000	0.000	0.000	0.000
283	A	338	LYS	1	0.874	0.906	72.315	4.241	4.241	0.000	0.000	0.000	0.000
284	A	339	ASP	-1	-0.748	-0.837	74.707	-4.085	-4.085	0.000	0.000	0.000	0.000
285	A	340	GLY	0	0.004	0.014	77.045	0.058	0.058	0.000	0.000	0.000	0.000
286	A	341	SER	0	-0.029	-0.027	75.145	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	342	ILE	0	-0.021	-0.031	73.908	-0.030	-0.030	0.000	0.000	0.000	0.000
288	A	343	SER	0	0.014	0.029	69.395	0.020	0.020	0.000	0.000	0.000	0.000
289	A	344	ILE	0	-0.018	-0.019	67.365	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	345	ASN	0	-0.020	-0.009	64.578	0.003	0.003	0.000	0.000	0.000	0.000
291	A	346	THR	0	0.005	-0.008	61.979	-0.030	-0.030	0.000	0.000	0.000	0.000
292	A	347	THR	0	-0.003	0.004	57.110	0.010	0.010	0.000	0.000	0.000	0.000
293	A	348	LYS	1	0.885	0.956	55.709	5.127	5.127	0.000	0.000	0.000	0.000
294	A	349	TYR	0	0.060	0.034	53.225	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	350	THR	0	-0.019	-0.017	48.514	0.051	0.051	0.000	0.000	0.000	0.000
296	A	351	ALA	0	-0.042	-0.026	49.218	-0.094	-0.094	0.000	0.000	0.000	0.000
297	A	352	ASP	-1	-0.774	-0.923	51.189	-5.490	-5.490	0.000	0.000	0.000	0.000
298	A	353	ASP	-1	-0.940	-0.937	50.851	-5.934	-5.934	0.000	0.000	0.000	0.000
299	A	354	GLY	0	-0.012	-0.016	49.971	0.031	0.031	0.000	0.000	0.000	0.000
300	A	355	THR	0	-0.073	-0.052	50.860	0.170	0.170	0.000	0.000	0.000	0.000
301	A	356	SER	0	-0.009	0.001	52.780	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	357	LYS	1	0.868	0.947	54.081	5.666	5.666	0.000	0.000	0.000	0.000
303	A	358	THR	0	-0.025	-0.035	56.984	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	359	ALA	0	0.016	0.032	59.595	0.038	0.038	0.000	0.000	0.000	0.000
305	A	360	LEU	0	-0.013	-0.012	61.834	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	361	ASN	0	-0.023	-0.019	61.934	-0.068	-0.068	0.000	0.000	0.000	0.000
307	A	362	LYS	1	0.841	0.914	64.448	4.662	4.662	0.000	0.000	0.000	0.000
308	A	363	LEU	0	-0.019	-0.007	65.350	-0.068	-0.068	0.000	0.000	0.000	0.000
309	A	364	GLY	0	0.019	-0.009	66.046	0.060	0.060	0.000	0.000	0.000	0.000
310	A	365	GLY	0	0.034	0.030	62.902	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	366	ALA	0	-0.003	0.011	62.090	0.087	0.087	0.000	0.000	0.000	0.000
312	A	367	ASP	-1	-0.756	-0.860	64.066	-4.742	-4.742	0.000	0.000	0.000	0.000
313	A	368	GLY	0	-0.004	0.004	66.539	0.087	0.087	0.000	0.000	0.000	0.000
314	A	369	LYS	1	0.768	0.855	66.009	4.776	4.776	0.000	0.000	0.000	0.000
315	A	370	THR	0	-0.038	-0.026	60.910	-0.044	-0.044	0.000	0.000	0.000	0.000
316	A	371	GLU	-1	-0.791	-0.847	62.071	-4.817	-4.817	0.000	0.000	0.000	0.000
317	A	372	VAL	0	-0.044	-0.019	60.729	-0.114	-0.114	0.000	0.000	0.000	0.000
318	A	373	VAL	0	0.015	0.001	58.197	0.077	0.077	0.000	0.000	0.000	0.000
319	A	374	SER	0	-0.086	-0.041	59.688	-0.048	-0.048	0.000	0.000	0.000	0.000
320	A	375	ILE	0	0.014	0.000	55.156	0.022	0.022	0.000	0.000	0.000	0.000
321	A	376	GLY	0	0.061	0.038	56.873	-0.053	-0.053	0.000	0.000	0.000	0.000
322	A	377	GLY	0	-0.063	-0.030	57.638	0.095	0.095	0.000	0.000	0.000	0.000
323	A	378	LYS	1	0.930	0.984	53.599	5.679	5.679	0.000	0.000	0.000	0.000
324	A	379	THR	0	-0.008	-0.006	58.714	0.087	0.087	0.000	0.000	0.000	0.000
325	A	380	TYR	0	0.074	0.045	52.984	-0.035	-0.035	0.000	0.000	0.000	0.000
326	A	381	ALA	0	0.028	0.007	56.125	0.105	0.105	0.000	0.000	0.000	0.000
327	A	382	ALA	0	0.024	-0.001	56.432	-0.085	-0.085	0.000	0.000	0.000	0.000
328	A	383	SER	0	-0.022	-0.027	55.786	-0.073	-0.073	0.000	0.000	0.000	0.000
329	A	384	LYS	1	0.892	0.954	50.605	5.808	5.808	0.000	0.000	0.000	0.000
330	A	385	ALA	0	0.029	0.015	51.923	-0.092	-0.092	0.000	0.000	0.000	0.000
331	A	386	GLU	-1	-0.926	-0.968	53.594	-5.550	-5.550	0.000	0.000	0.000	0.000
332	A	387	GLY	0	-0.018	0.008	50.909	-0.105	-0.105	0.000	0.000	0.000	0.000
333	A	388	HIS	0	-0.052	-0.014	46.489	-0.120	-0.120	0.000	0.000	0.000	0.000
334	A	389	ASN	0	0.020	-0.013	45.620	0.117	0.117	0.000	0.000	0.000	0.000
335	A	390	PHE	0	0.029	0.025	46.483	-0.122	-0.122	0.000	0.000	0.000	0.000
336	A	391	LYS	0	-0.037	-0.009	44.699	0.028	0.028	0.000	0.000	0.000	0.000
337	A	392	ALA	0	-0.060	-0.032	42.016	-0.126	-0.126	0.000	0.000	0.000	0.000
338	A	393	GLN	0	-0.030	-0.018	41.986	-0.147	-0.147	0.000	0.000	0.000	0.000
339	A	394	PRO	0	0.020	0.029	43.864	0.165	0.165	0.000	0.000	0.000	0.000
340	A	395	ASP	-1	-0.975	-0.998	44.301	-6.840	-6.840	0.000	0.000	0.000	0.000
341	A	396	LEU	0	0.033	0.035	47.183	-0.041	-0.041	0.000	0.000	0.000	0.000
342	A	397	ALA	0	-0.008	-0.001	49.829	0.109	0.109	0.000	0.000	0.000	0.000
343	A	398	GLU	-1	-0.855	-0.946	52.652	-5.294	-5.294	0.000	0.000	0.000	0.000
344	A	399	ALA	0	-0.021	-0.017	55.878	-0.049	-0.049	0.000	0.000	0.000	0.000
345	A	400	ALA	0	0.008	0.009	57.853	0.038	0.038	0.000	0.000	0.000	0.000
346	A	401	ALA	0	0.036	0.011	59.237	0.078	0.078	0.000	0.000	0.000	0.000
347	A	402	THR	0	-0.036	-0.034	62.111	0.115	0.115	0.000	0.000	0.000	0.000
348	A	403	THR	0	-0.004	-0.007	61.672	-0.051	-0.051	0.000	0.000	0.000	0.000
349	A	404	THR	0	-0.011	-0.003	56.511	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	405	GLU	-1	-0.873	-0.930	59.952	-5.023	-5.023	0.000	0.000	0.000	0.000
351	A	406	ASN	0	-0.079	-0.049	58.448	-0.063	-0.063	0.000	0.000	0.000	0.000
352	A	407	PRO	0	0.057	0.034	56.447	-0.109	-0.109	0.000	0.000	0.000	0.000
353	A	408	LEU	0	0.022	0.001	54.817	-0.115	-0.115	0.000	0.000	0.000	0.000
354	A	409	GLN	0	0.044	0.019	53.749	-0.019	-0.019	0.000	0.000	0.000	0.000
355	A	410	LYS	1	0.904	0.958	51.978	5.507	5.507	0.000	0.000	0.000	0.000
356	A	411	ILE	0	0.037	0.024	50.136	-0.120	-0.120	0.000	0.000	0.000	0.000
357	A	412	ASP	-1	-0.829	-0.902	49.046	-6.153	-6.153	0.000	0.000	0.000	0.000
358	A	413	ALA	0	-0.036	-0.018	48.270	-0.144	-0.144	0.000	0.000	0.000	0.000
359	A	414	ALA	0	0.022	0.014	45.941	-0.168	-0.168	0.000	0.000	0.000	0.000
360	A	415	LEU	0	-0.002	-0.011	44.391	-0.180	-0.180	0.000	0.000	0.000	0.000
361	A	416	ALA	0	-0.008	0.003	43.655	-0.184	-0.184	0.000	0.000	0.000	0.000
362	A	417	GLN	0	-0.025	-0.001	41.835	-0.277	-0.277	0.000	0.000	0.000	0.000
363	A	418	VAL	0	-0.005	0.006	39.588	-0.237	-0.237	0.000	0.000	0.000	0.000
364	A	419	ASP	-1	-0.825	-0.927	38.740	-7.896	-7.896	0.000	0.000	0.000	0.000
365	A	420	THR	0	-0.074	-0.034	38.776	-0.216	-0.216	0.000	0.000	0.000	0.000
366	A	421	LEU	0	0.059	0.038	33.491	-0.259	-0.259	0.000	0.000	0.000	0.000
367	A	422	ARG	1	0.787	0.858	34.197	7.769	7.769	0.000	0.000	0.000	0.000
368	A	423	SER	0	-0.043	-0.024	34.044	-0.258	-0.258	0.000	0.000	0.000	0.000
369	A	424	ASP	-1	-0.928	-0.960	32.364	-9.394	-9.394	0.000	0.000	0.000	0.000
370	A	425	LEU	0	-0.022	-0.018	29.506	-0.526	-0.526	0.000	0.000	0.000	0.000
371	A	426	ALA	0	0.000	0.005	29.239	-0.422	-0.422	0.000	0.000	0.000	0.000
372	A	427	ALA	0	-0.034	-0.024	29.449	-0.403	-0.403	0.000	0.000	0.000	0.000
373	A	428	VAL	0	-0.040	-0.024	24.905	-0.459	-0.459	0.000	0.000	0.000	0.000
374	A	429	GLN	0	0.042	0.018	24.855	-0.748	-0.748	0.000	0.000	0.000	0.000
375	A	430	ASN	0	-0.013	-0.001	24.318	-0.858	-0.858	0.000	0.000	0.000	0.000
376	A	431	ARG	1	0.966	0.999	23.854	10.766	10.766	0.000	0.000	0.000	0.000
377	A	432	PHE	0	0.077	0.034	19.460	-0.838	-0.838	0.000	0.000	0.000	0.000
378	A	433	ASN	0	0.027	0.009	19.719	-1.148	-1.148	0.000	0.000	0.000	0.000
379	A	434	SER	0	-0.019	0.002	20.416	-0.560	-0.560	0.000	0.000	0.000	0.000
380	A	435	ALA	0	0.005	0.012	17.052	-0.756	-0.756	0.000	0.000	0.000	0.000
381	A	436	ILE	0	0.010	-0.005	15.686	-1.480	-1.480	0.000	0.000	0.000	0.000
382	A	437	THR	0	-0.025	-0.015	15.738	-0.986	-0.986	0.000	0.000	0.000	0.000
383	A	438	ASN	0	-0.034	-0.016	15.300	-0.836	-0.836	0.000	0.000	0.000	0.000
384	A	439	LEU	0	-0.016	0.011	11.161	-2.225	-2.225	0.000	0.000	0.000	0.000
385	A	440	GLY	0	0.025	0.012	11.275	-2.505	-2.505	0.000	0.000	0.000	0.000
386	A	441	ASN	0	0.000	-0.005	12.305	-1.030	-1.030	0.000	0.000	0.000	0.000
387	A	442	THR	0	-0.030	-0.019	7.948	-0.985	-0.985	0.000	0.000	0.000	0.000
388	A	443	VAL	0	-0.020	-0.024	7.415	-4.269	-4.269	0.000	0.000	0.000	0.000
389	A	444	ASN	0	0.026	0.021	8.241	-2.363	-2.363	0.000	0.000	0.000	0.000
390	A	445	ASN	0	-0.010	0.007	8.879	2.178	2.178	0.000	0.000	0.000	0.000
392	A	447	THR	0	-0.048	-0.034	6.153	-2.700	-2.700	0.000	0.000	0.000	0.000
393	A	448	SER	0	-0.083	-0.037	8.086	2.561	2.561	0.000	0.000	0.000	0.000
394	A	449	ALA	0	-0.035	-0.026	7.997	1.994	1.994	0.000	0.000	0.000	0.000
395	A	450	ARG	0	0.019	0.032	6.651	-3.104	-3.104	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:56:ASN)