FMO DATABASE

FMODB ID: N14QQ

Calculation Name: 2F6H-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F6H

Chain ID: X

ChEMBL ID:

UniProt ID: P19524

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	394
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6489830.455221
FMO2-HF: Nuclear repulsion	6332516.421076
FMO2-HF: Total energy	-157314.034145
FMO2-MP2: Total energy	-157777.74668

3D Structure

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(X:22:ASN)

Summations of interaction energy for fragment #1(X:22: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.
-16.95	-18.283	15.73	-6.552	-7.845	-0.049

Interaction energy analysis for fragmet #1(X:22:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.032

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	X	24	THR	0	0.006	-0.002	3.486	-2.434	-0.350	0.004	-0.858	-1.230	0.002
4	X	25	GLN	0	0.052	0.029	1.788	-15.255	-19.449	15.716	-5.466	-6.056	-0.051
5	X	26	ILE	0	0.001	0.005	3.653	0.420	1.197	0.010	-0.228	-0.559	0.000
6	X	27	ASN	0	0.028	-0.004	6.036	0.493	0.493	0.000	0.000	0.000	0.000
7	X	28	GLU	-1	-0.849	-0.884	6.650	-3.742	-3.742	0.000	0.000	0.000	0.000
8	X	29	GLU	-1	-0.836	-0.895	7.816	-2.113	-2.113	0.000	0.000	0.000	0.000
9	X	30	LEU	0	-0.026	-0.021	9.627	0.307	0.307	0.000	0.000	0.000	0.000
10	X	31	TYR	0	-0.056	-0.031	11.237	0.159	0.159	0.000	0.000	0.000	0.000
11	X	32	ARG	1	0.866	0.908	8.996	2.568	2.568	0.000	0.000	0.000	0.000
12	X	33	LEU	0	-0.073	-0.033	12.839	0.106	0.106	0.000	0.000	0.000	0.000
13	X	34	LEU	0	-0.015	-0.005	15.455	0.105	0.105	0.000	0.000	0.000	0.000
14	X	35	GLU	-1	-0.904	-0.931	17.152	-0.609	-0.609	0.000	0.000	0.000	0.000
15	X	36	ASP	-1	-0.878	-0.929	18.944	-0.548	-0.548	0.000	0.000	0.000	0.000
16	X	37	THR	0	0.021	-0.016	20.800	0.022	0.022	0.000	0.000	0.000	0.000
17	X	38	GLU	-1	-0.999	-0.981	23.741	-0.341	-0.341	0.000	0.000	0.000	0.000
18	X	39	ILE	0	-0.002	0.002	21.527	0.037	0.037	0.000	0.000	0.000	0.000
19	X	40	LEU	0	0.021	0.020	19.910	0.033	0.033	0.000	0.000	0.000	0.000
20	X	41	ASN	0	0.028	-0.014	23.018	0.021	0.021	0.000	0.000	0.000	0.000
21	X	42	GLN	0	-0.004	0.029	26.532	0.015	0.015	0.000	0.000	0.000	0.000
22	X	43	GLU	-1	-0.693	-0.821	22.017	-0.466	-0.466	0.000	0.000	0.000	0.000
23	X	44	ILE	0	-0.012	0.001	23.296	0.033	0.033	0.000	0.000	0.000	0.000
24	X	45	THR	0	-0.044	-0.052	26.872	0.029	0.029	0.000	0.000	0.000	0.000
25	X	46	GLU	-1	-0.827	-0.903	30.119	-0.174	-0.174	0.000	0.000	0.000	0.000
26	X	47	GLY	0	0.017	0.006	28.463	0.012	0.012	0.000	0.000	0.000	0.000
27	X	48	LEU	0	-0.071	-0.019	25.234	0.020	0.020	0.000	0.000	0.000	0.000
28	X	49	LEU	0	-0.049	-0.030	28.463	0.024	0.024	0.000	0.000	0.000	0.000
29	X	50	LYS	1	0.759	0.838	31.569	0.191	0.191	0.000	0.000	0.000	0.000
30	X	51	GLY	0	-0.018	0.011	32.449	0.010	0.010	0.000	0.000	0.000	0.000
31	X	52	PHE	0	-0.051	-0.031	32.132	0.005	0.005	0.000	0.000	0.000	0.000
32	X	53	GLU	-1	-0.876	-0.931	32.693	-0.110	-0.110	0.000	0.000	0.000	0.000
33	X	54	VAL	0	-0.090	-0.043	33.570	0.007	0.007	0.000	0.000	0.000	0.000
34	X	55	PRO	0	-0.025	-0.007	33.772	-0.001	-0.001	0.000	0.000	0.000	0.000
35	X	56	ASP	-1	-0.902	-0.954	35.783	-0.030	-0.030	0.000	0.000	0.000	0.000
36	X	57	ALA	0	0.012	0.001	38.812	0.008	0.008	0.000	0.000	0.000	0.000
37	X	58	GLY	0	-0.005	-0.020	40.964	-0.003	-0.003	0.000	0.000	0.000	0.000
38	X	59	VAL	0	-0.037	-0.020	43.937	0.006	0.006	0.000	0.000	0.000	0.000
39	X	60	ALA	0	-0.029	-0.024	43.868	-0.002	-0.002	0.000	0.000	0.000	0.000
40	X	61	ILE	0	0.001	0.024	38.734	0.002	0.002	0.000	0.000	0.000	0.000
41	X	62	GLN	0	-0.039	-0.018	37.108	0.003	0.003	0.000	0.000	0.000	0.000
42	X	63	LEU	0	0.027	0.025	34.274	0.002	0.002	0.000	0.000	0.000	0.000
43	X	64	SER	0	-0.033	-0.044	29.769	0.014	0.014	0.000	0.000	0.000	0.000
44	X	65	LYS	1	1.022	0.986	30.344	-0.083	-0.083	0.000	0.000	0.000	0.000
45	X	66	ARG	1	0.873	0.954	24.400	-0.031	-0.031	0.000	0.000	0.000	0.000
46	X	67	ASP	-1	-0.787	-0.871	27.836	-0.015	-0.015	0.000	0.000	0.000	0.000
47	X	68	VAL	0	-0.037	0.003	30.075	-0.013	-0.013	0.000	0.000	0.000	0.000
48	X	69	VAL	0	-0.047	-0.027	28.750	-0.011	-0.011	0.000	0.000	0.000	0.000
49	X	70	TYR	0	0.054	0.032	26.244	0.007	0.007	0.000	0.000	0.000	0.000
50	X	71	PRO	0	0.016	0.000	25.845	-0.012	-0.012	0.000	0.000	0.000	0.000
51	X	72	ALA	0	0.020	0.011	26.481	-0.010	-0.010	0.000	0.000	0.000	0.000
52	X	73	ARG	1	0.842	0.908	23.786	-0.058	-0.058	0.000	0.000	0.000	0.000
53	X	74	ILE	0	0.055	0.025	21.470	0.005	0.005	0.000	0.000	0.000	0.000
54	X	75	LEU	0	-0.008	0.001	21.845	-0.022	-0.022	0.000	0.000	0.000	0.000
55	X	76	ILE	0	-0.024	-0.004	22.614	-0.006	-0.006	0.000	0.000	0.000	0.000
56	X	77	ILE	0	-0.016	0.015	17.185	0.012	0.012	0.000	0.000	0.000	0.000
57	X	78	VAL	0	0.013	0.005	18.771	-0.010	-0.010	0.000	0.000	0.000	0.000
58	X	79	LEU	0	0.007	0.006	19.986	-0.019	-0.019	0.000	0.000	0.000	0.000
59	X	80	SER	0	-0.015	-0.027	19.836	0.008	0.008	0.000	0.000	0.000	0.000
60	X	81	GLU	-1	-0.755	-0.876	13.966	-0.078	-0.078	0.000	0.000	0.000	0.000
61	X	82	MET	0	-0.019	-0.004	17.034	-0.018	-0.018	0.000	0.000	0.000	0.000
62	X	83	TRP	0	-0.008	-0.011	19.514	0.011	0.011	0.000	0.000	0.000	0.000
63	X	84	ARG	1	0.763	0.880	10.577	-0.008	-0.008	0.000	0.000	0.000	0.000
64	X	85	PHE	0	-0.061	-0.034	11.006	0.000	0.000	0.000	0.000	0.000	0.000
65	X	86	GLY	0	0.029	0.024	16.683	-0.030	-0.030	0.000	0.000	0.000	0.000
66	X	87	LEU	0	-0.010	0.013	17.579	-0.004	-0.004	0.000	0.000	0.000	0.000
67	X	88	THR	0	0.031	-0.011	21.317	0.000	0.000	0.000	0.000	0.000	0.000
68	X	89	LYS	1	0.911	0.940	24.711	0.116	0.116	0.000	0.000	0.000	0.000
69	X	90	GLN	0	-0.005	-0.013	20.549	0.019	0.019	0.000	0.000	0.000	0.000
70	X	91	SER	0	0.018	0.002	23.799	0.004	0.004	0.000	0.000	0.000	0.000
71	X	92	GLU	-1	-0.802	-0.884	25.310	-0.102	-0.102	0.000	0.000	0.000	0.000
72	X	93	SER	0	-0.021	-0.014	28.104	0.005	0.005	0.000	0.000	0.000	0.000
73	X	94	PHE	0	-0.010	-0.009	24.419	0.001	0.001	0.000	0.000	0.000	0.000
74	X	95	LEU	0	0.018	0.002	27.560	0.006	0.006	0.000	0.000	0.000	0.000
75	X	96	ALA	0	0.052	0.047	29.800	0.009	0.009	0.000	0.000	0.000	0.000
76	X	97	GLN	0	0.007	0.010	30.294	-0.007	-0.007	0.000	0.000	0.000	0.000
77	X	98	VAL	0	0.049	0.039	28.275	0.005	0.005	0.000	0.000	0.000	0.000
78	X	99	LEU	0	0.011	0.009	31.608	0.006	0.006	0.000	0.000	0.000	0.000
79	X	100	THR	0	-0.045	-0.031	34.769	0.009	0.009	0.000	0.000	0.000	0.000
80	X	101	THR	0	-0.059	-0.041	33.281	0.002	0.002	0.000	0.000	0.000	0.000
81	X	102	ILE	0	0.015	0.013	31.862	0.005	0.005	0.000	0.000	0.000	0.000
82	X	103	GLN	0	0.061	0.042	35.973	0.010	0.010	0.000	0.000	0.000	0.000
83	X	104	LYS	1	0.930	0.975	39.077	0.122	0.122	0.000	0.000	0.000	0.000
84	X	105	VAL	0	0.016	0.003	35.898	0.003	0.003	0.000	0.000	0.000	0.000
85	X	106	VAL	0	0.031	0.027	39.026	0.005	0.005	0.000	0.000	0.000	0.000
86	X	107	THR	0	-0.040	-0.039	41.349	0.007	0.007	0.000	0.000	0.000	0.000
87	X	108	GLN	0	-0.048	-0.019	40.349	0.001	0.001	0.000	0.000	0.000	0.000
88	X	109	LEU	0	0.047	0.048	40.627	0.000	0.000	0.000	0.000	0.000	0.000
89	X	110	LYS	1	0.868	0.923	44.390	0.086	0.086	0.000	0.000	0.000	0.000
90	X	111	GLY	0	-0.002	0.005	46.764	-0.002	-0.002	0.000	0.000	0.000	0.000
91	X	112	ASN	0	0.043	0.003	47.499	0.006	0.006	0.000	0.000	0.000	0.000
92	X	113	ASP	-1	-0.827	-0.903	42.657	-0.063	-0.063	0.000	0.000	0.000	0.000
93	X	114	LEU	0	-0.090	-0.038	43.584	0.000	0.000	0.000	0.000	0.000	0.000
94	X	115	ILE	0	0.029	0.006	44.523	0.001	0.001	0.000	0.000	0.000	0.000
95	X	116	PRO	0	0.069	0.037	41.086	0.002	0.002	0.000	0.000	0.000	0.000
96	X	117	SER	0	0.060	0.026	39.405	-0.001	-0.001	0.000	0.000	0.000	0.000
97	X	118	GLY	0	0.012	-0.008	39.427	-0.002	-0.002	0.000	0.000	0.000	0.000
98	X	119	VAL	0	-0.035	-0.016	39.857	0.003	0.003	0.000	0.000	0.000	0.000
99	X	120	PHE	0	0.020	0.017	32.084	0.006	0.006	0.000	0.000	0.000	0.000
100	X	121	TRP	0	0.023	0.004	32.395	0.005	0.005	0.000	0.000	0.000	0.000
101	X	122	LEU	0	-0.010	0.001	36.418	0.002	0.002	0.000	0.000	0.000	0.000
102	X	123	ALA	0	0.022	0.016	35.187	0.007	0.007	0.000	0.000	0.000	0.000
103	X	124	ASN	0	0.004	-0.022	30.837	0.006	0.006	0.000	0.000	0.000	0.000
104	X	125	VAL	0	0.054	0.029	32.146	0.000	0.000	0.000	0.000	0.000	0.000
105	X	126	ARG	1	0.820	0.937	34.129	-0.028	-0.028	0.000	0.000	0.000	0.000
106	X	127	GLU	-1	-0.781	-0.868	29.162	0.061	0.061	0.000	0.000	0.000	0.000
107	X	128	LEU	0	0.010	0.007	28.003	0.009	0.009	0.000	0.000	0.000	0.000
108	X	129	TYR	0	-0.060	-0.049	30.637	0.010	0.010	0.000	0.000	0.000	0.000
109	X	130	SER	0	-0.046	-0.049	31.936	0.011	0.011	0.000	0.000	0.000	0.000
110	X	131	PHE	0	-0.013	0.002	23.394	0.013	0.013	0.000	0.000	0.000	0.000
111	X	132	VAL	0	0.042	0.020	28.517	0.012	0.012	0.000	0.000	0.000	0.000
112	X	133	VAL	0	0.015	0.009	30.139	0.006	0.006	0.000	0.000	0.000	0.000
113	X	134	PHE	0	-0.048	-0.015	24.639	0.008	0.008	0.000	0.000	0.000	0.000
114	X	135	ALA	0	-0.006	-0.002	26.614	0.018	0.018	0.000	0.000	0.000	0.000
115	X	136	LEU	0	0.045	0.020	27.722	0.011	0.011	0.000	0.000	0.000	0.000
116	X	137	ASN	0	-0.017	-0.004	30.734	0.000	0.000	0.000	0.000	0.000	0.000
117	X	138	SER	0	-0.026	-0.016	26.292	0.015	0.015	0.000	0.000	0.000	0.000
118	X	139	ILE	0	-0.025	-0.005	25.982	0.016	0.016	0.000	0.000	0.000	0.000
119	X	140	LEU	0	-0.050	-0.013	28.009	-0.001	-0.001	0.000	0.000	0.000	0.000
120	X	141	THR	0	-0.071	-0.038	30.200	-0.002	-0.002	0.000	0.000	0.000	0.000
121	X	142	GLU	-1	-0.965	-0.970	25.806	0.266	0.266	0.000	0.000	0.000	0.000
122	X	143	GLU	-1	-0.942	-0.960	26.538	0.212	0.212	0.000	0.000	0.000	0.000
123	X	144	THR	0	-0.049	-0.039	20.060	0.026	0.026	0.000	0.000	0.000	0.000
124	X	145	PHE	0	0.009	0.028	16.096	0.066	0.066	0.000	0.000	0.000	0.000
125	X	146	LYS	1	0.883	0.931	15.829	-0.578	-0.578	0.000	0.000	0.000	0.000
126	X	147	ASN	0	0.000	-0.017	14.975	0.051	0.051	0.000	0.000	0.000	0.000
127	X	148	GLY	0	0.070	0.021	19.317	0.006	0.006	0.000	0.000	0.000	0.000
128	X	149	MET	0	-0.035	-0.015	21.797	-0.026	-0.026	0.000	0.000	0.000	0.000
129	X	150	THR	0	-0.026	0.010	24.203	0.018	0.018	0.000	0.000	0.000	0.000
130	X	151	ASP	-1	-0.837	-0.935	27.681	0.067	0.067	0.000	0.000	0.000	0.000
131	X	152	GLU	-1	-0.822	-0.901	30.574	-0.005	-0.005	0.000	0.000	0.000	0.000
132	X	153	GLU	-1	-0.905	-0.954	25.618	-0.054	-0.054	0.000	0.000	0.000	0.000
133	X	154	TYR	0	-0.069	-0.049	27.177	-0.011	-0.011	0.000	0.000	0.000	0.000
134	X	155	LYS	1	0.814	0.893	28.593	-0.005	-0.005	0.000	0.000	0.000	0.000
135	X	156	GLU	-1	-0.938	-0.974	29.933	-0.056	-0.056	0.000	0.000	0.000	0.000
136	X	157	TYR	0	-0.033	-0.012	24.204	-0.002	-0.002	0.000	0.000	0.000	0.000
137	X	158	VAL	0	0.044	0.009	28.760	-0.001	-0.001	0.000	0.000	0.000	0.000
138	X	159	SER	0	-0.041	0.000	31.277	-0.001	-0.001	0.000	0.000	0.000	0.000
139	X	160	LEU	0	0.012	0.020	27.504	-0.003	-0.003	0.000	0.000	0.000	0.000
140	X	161	VAL	0	-0.001	-0.008	27.751	-0.006	-0.006	0.000	0.000	0.000	0.000
141	X	162	THR	0	-0.046	-0.046	30.809	0.006	0.006	0.000	0.000	0.000	0.000
142	X	163	GLU	-1	-0.934	-0.955	34.236	-0.048	-0.048	0.000	0.000	0.000	0.000
143	X	164	LEU	0	-0.006	0.002	29.127	-0.005	-0.005	0.000	0.000	0.000	0.000
144	X	165	LYS	1	0.817	0.882	33.192	-0.018	-0.018	0.000	0.000	0.000	0.000
145	X	166	ASP	-1	-0.856	-0.928	34.932	0.002	0.002	0.000	0.000	0.000	0.000
146	X	167	ASP	-1	-0.869	-0.929	35.248	-0.060	-0.060	0.000	0.000	0.000	0.000
147	X	168	PHE	0	-0.052	-0.045	30.535	-0.006	-0.006	0.000	0.000	0.000	0.000
148	X	169	GLU	-1	-0.872	-0.891	36.139	0.013	0.013	0.000	0.000	0.000	0.000
149	X	170	ALA	0	0.009	0.004	39.299	0.000	0.000	0.000	0.000	0.000	0.000
150	X	171	LEU	0	-0.011	0.000	35.416	-0.002	-0.002	0.000	0.000	0.000	0.000
151	X	172	SER	0	-0.045	-0.044	38.549	-0.002	-0.002	0.000	0.000	0.000	0.000
152	X	173	TYR	0	0.048	0.020	40.070	-0.001	-0.001	0.000	0.000	0.000	0.000
153	X	174	ASN	0	-0.015	-0.018	42.176	0.003	0.003	0.000	0.000	0.000	0.000
154	X	175	ILE	0	-0.023	-0.021	38.516	-0.003	-0.003	0.000	0.000	0.000	0.000
155	X	176	TYR	0	0.024	0.022	42.580	0.000	0.000	0.000	0.000	0.000	0.000
156	X	177	ASN	0	-0.021	-0.018	44.551	0.001	0.001	0.000	0.000	0.000	0.000
157	X	178	ILE	0	-0.038	-0.008	43.910	-0.001	-0.001	0.000	0.000	0.000	0.000
158	X	179	TRP	0	-0.034	-0.020	44.343	0.000	0.000	0.000	0.000	0.000	0.000
159	X	180	LEU	0	0.041	0.022	46.471	0.000	0.000	0.000	0.000	0.000	0.000
160	X	181	LYS	1	0.914	0.960	49.380	0.030	0.030	0.000	0.000	0.000	0.000
161	X	182	LYS	1	0.760	0.866	45.882	0.059	0.059	0.000	0.000	0.000	0.000
162	X	183	LEU	0	0.018	0.021	47.875	0.000	0.000	0.000	0.000	0.000	0.000
163	X	184	GLN	0	-0.016	-0.008	51.394	-0.001	-0.001	0.000	0.000	0.000	0.000
164	X	185	LYS	1	0.918	0.959	53.883	0.038	0.038	0.000	0.000	0.000	0.000
165	X	186	GLN	0	-0.027	-0.016	50.278	0.002	0.002	0.000	0.000	0.000	0.000
166	X	187	LEU	0	0.025	0.020	54.842	0.001	0.001	0.000	0.000	0.000	0.000
167	X	188	GLN	0	0.021	0.019	57.125	0.001	0.001	0.000	0.000	0.000	0.000
168	X	189	LYS	1	0.888	0.952	56.866	0.042	0.042	0.000	0.000	0.000	0.000
169	X	190	LYS	1	0.844	0.921	54.981	0.030	0.030	0.000	0.000	0.000	0.000
170	X	191	ALA	0	0.031	0.001	59.847	0.001	0.001	0.000	0.000	0.000	0.000
171	X	192	ILE	0	0.061	0.037	61.489	0.002	0.002	0.000	0.000	0.000	0.000
172	X	193	ASN	0	0.011	0.003	64.155	0.001	0.001	0.000	0.000	0.000	0.000
173	X	194	ALA	0	0.033	0.030	62.281	0.001	0.001	0.000	0.000	0.000	0.000
174	X	195	VAL	0	0.016	0.002	63.208	0.002	0.002	0.000	0.000	0.000	0.000
175	X	196	VAL	0	-0.040	-0.012	65.882	0.001	0.001	0.000	0.000	0.000	0.000
176	X	197	ILE	0	-0.027	-0.023	68.355	0.000	0.000	0.000	0.000	0.000	0.000
177	X	198	SER	0	-0.026	-0.004	66.731	0.000	0.000	0.000	0.000	0.000	0.000
178	X	199	GLU	-1	-0.751	-0.862	68.804	-0.011	-0.011	0.000	0.000	0.000	0.000
179	X	200	SER	0	-0.004	0.001	68.691	0.000	0.000	0.000	0.000	0.000	0.000
180	X	201	LEU	0	-0.065	-0.028	69.903	0.001	0.001	0.000	0.000	0.000	0.000
181	X	202	PRO	0	0.024	-0.003	70.863	0.000	0.000	0.000	0.000	0.000	0.000
182	X	203	GLY	0	0.017	0.016	73.641	0.001	0.001	0.000	0.000	0.000	0.000
183	X	204	PHE	0	0.016	0.009	76.588	0.001	0.001	0.000	0.000	0.000	0.000
184	X	205	SER	0	-0.118	-0.079	76.953	0.001	0.001	0.000	0.000	0.000	0.000
185	X	206	ALA	0	-0.023	0.008	79.490	-0.001	-0.001	0.000	0.000	0.000	0.000
186	X	222	GLU	-1	-1.001	-1.005	63.310	-0.026	-0.026	0.000	0.000	0.000	0.000
187	X	223	TYR	0	-0.024	-0.011	58.402	-0.002	-0.002	0.000	0.000	0.000	0.000
188	X	224	THR	0	0.065	0.029	61.512	0.002	0.002	0.000	0.000	0.000	0.000
189	X	225	MET	0	0.032	0.000	61.249	-0.001	-0.001	0.000	0.000	0.000	0.000
190	X	226	ASP	-1	-0.772	-0.851	59.295	-0.009	-0.009	0.000	0.000	0.000	0.000
191	X	227	ASP	-1	-0.790	-0.866	56.915	-0.025	-0.025	0.000	0.000	0.000	0.000
192	X	228	ILE	0	-0.033	-0.020	56.029	-0.001	-0.001	0.000	0.000	0.000	0.000
193	X	229	LEU	0	0.020	0.005	55.970	0.001	0.001	0.000	0.000	0.000	0.000
194	X	230	THR	0	-0.040	-0.019	52.271	0.002	0.002	0.000	0.000	0.000	0.000
195	X	231	PHE	0	-0.017	-0.004	51.706	-0.001	-0.001	0.000	0.000	0.000	0.000
196	X	232	PHE	0	0.056	0.007	50.916	0.000	0.000	0.000	0.000	0.000	0.000
197	X	233	ASN	0	-0.014	0.000	50.830	0.005	0.005	0.000	0.000	0.000	0.000
198	X	234	SER	0	0.013	0.022	47.230	0.002	0.002	0.000	0.000	0.000	0.000
199	X	235	ILE	0	0.019	0.006	46.344	0.000	0.000	0.000	0.000	0.000	0.000
200	X	236	TYR	0	0.015	0.001	46.102	0.002	0.002	0.000	0.000	0.000	0.000
201	X	237	TRP	0	0.021	-0.002	44.836	0.006	0.006	0.000	0.000	0.000	0.000
202	X	238	CYS	0	-0.009	0.028	42.097	0.001	0.001	0.000	0.000	0.000	0.000
203	X	239	MET	0	0.006	0.015	40.940	0.002	0.002	0.000	0.000	0.000	0.000
204	X	240	LYS	1	0.956	0.995	41.189	-0.025	-0.025	0.000	0.000	0.000	0.000
205	X	241	SER	0	-0.023	-0.037	39.407	0.006	0.006	0.000	0.000	0.000	0.000
206	X	242	PHE	0	-0.035	-0.034	36.734	0.001	0.001	0.000	0.000	0.000	0.000
207	X	243	HIS	0	-0.079	-0.046	35.356	0.009	0.009	0.000	0.000	0.000	0.000
208	X	244	ILE	0	-0.043	-0.011	37.912	0.004	0.004	0.000	0.000	0.000	0.000
209	X	245	GLU	-1	-0.758	-0.875	38.710	0.038	0.038	0.000	0.000	0.000	0.000
210	X	246	ASN	0	0.019	-0.013	41.755	-0.008	-0.008	0.000	0.000	0.000	0.000
211	X	247	GLU	-1	-0.842	-0.933	44.764	0.039	0.039	0.000	0.000	0.000	0.000
212	X	248	VAL	0	-0.001	0.004	42.412	-0.005	-0.005	0.000	0.000	0.000	0.000
213	X	249	PHE	0	0.006	-0.002	45.714	-0.006	-0.006	0.000	0.000	0.000	0.000
214	X	250	HIS	0	0.010	0.007	47.494	-0.002	-0.002	0.000	0.000	0.000	0.000
215	X	251	ALA	0	0.036	0.038	48.564	-0.002	-0.002	0.000	0.000	0.000	0.000
216	X	252	VAL	0	-0.008	0.009	46.718	-0.004	-0.004	0.000	0.000	0.000	0.000
217	X	253	VAL	0	0.003	-0.013	49.997	-0.003	-0.003	0.000	0.000	0.000	0.000
218	X	254	THR	0	0.069	0.028	52.661	-0.002	-0.002	0.000	0.000	0.000	0.000
219	X	255	THR	0	-0.041	-0.013	52.652	-0.001	-0.001	0.000	0.000	0.000	0.000
220	X	256	LEU	0	-0.065	-0.041	51.169	-0.002	-0.002	0.000	0.000	0.000	0.000
221	X	257	LEU	0	-0.015	-0.014	55.426	-0.002	-0.002	0.000	0.000	0.000	0.000
222	X	258	ASN	0	0.052	0.013	58.225	-0.001	-0.001	0.000	0.000	0.000	0.000
223	X	259	TYR	0	-0.075	-0.041	57.821	-0.002	-0.002	0.000	0.000	0.000	0.000
224	X	260	VAL	0	0.007	-0.007	58.642	-0.001	-0.001	0.000	0.000	0.000	0.000
225	X	261	ASP	-1	-0.745	-0.862	61.175	-0.003	-0.003	0.000	0.000	0.000	0.000
226	X	262	ALA	0	0.023	0.012	63.119	0.000	0.000	0.000	0.000	0.000	0.000
227	X	263	ILE	0	-0.025	-0.015	60.763	-0.001	-0.001	0.000	0.000	0.000	0.000
228	X	264	CYS	0	-0.074	-0.030	63.645	-0.001	-0.001	0.000	0.000	0.000	0.000
229	X	265	PHE	0	-0.001	0.001	66.525	0.000	0.000	0.000	0.000	0.000	0.000
230	X	266	ASN	0	0.015	-0.013	66.879	0.001	0.001	0.000	0.000	0.000	0.000
231	X	267	GLU	-1	-0.874	-0.944	67.817	-0.020	-0.020	0.000	0.000	0.000	0.000
232	X	268	LEU	0	-0.023	-0.017	70.286	0.000	0.000	0.000	0.000	0.000	0.000
233	X	269	ILE	0	-0.015	0.007	72.737	0.000	0.000	0.000	0.000	0.000	0.000
234	X	270	MET	0	-0.028	0.001	71.204	0.000	0.000	0.000	0.000	0.000	0.000
235	X	271	LYS	1	0.799	0.915	71.406	0.017	0.017	0.000	0.000	0.000	0.000
236	X	272	ARG	1	0.994	0.981	77.120	0.014	0.014	0.000	0.000	0.000	0.000
237	X	273	ASN	0	-0.053	-0.016	80.421	0.000	0.000	0.000	0.000	0.000	0.000
238	X	274	PHE	0	-0.003	-0.005	73.305	-0.001	-0.001	0.000	0.000	0.000	0.000
239	X	275	LEU	0	0.032	0.023	75.896	0.001	0.001	0.000	0.000	0.000	0.000
240	X	276	SER	0	0.097	0.058	78.946	0.000	0.000	0.000	0.000	0.000	0.000
241	X	277	TRP	0	0.090	0.047	79.161	0.000	0.000	0.000	0.000	0.000	0.000
242	X	278	LYS	1	0.907	0.942	78.888	0.008	0.008	0.000	0.000	0.000	0.000
243	X	279	ARG	1	0.875	0.953	71.222	0.012	0.012	0.000	0.000	0.000	0.000
244	X	280	GLY	0	0.037	0.012	74.482	0.000	0.000	0.000	0.000	0.000	0.000
245	X	281	LEU	0	-0.020	0.005	74.317	0.001	0.001	0.000	0.000	0.000	0.000
246	X	282	GLN	0	-0.003	-0.025	72.330	0.000	0.000	0.000	0.000	0.000	0.000
247	X	283	LEU	0	0.024	0.019	69.062	0.000	0.000	0.000	0.000	0.000	0.000
248	X	284	ASN	0	0.053	0.016	69.343	0.001	0.001	0.000	0.000	0.000	0.000
249	X	285	TYR	0	-0.022	0.005	69.106	0.001	0.001	0.000	0.000	0.000	0.000
250	X	286	ASN	0	-0.038	-0.026	66.099	0.001	0.001	0.000	0.000	0.000	0.000
251	X	287	VAL	0	0.019	-0.001	64.757	0.000	0.000	0.000	0.000	0.000	0.000
252	X	288	THR	0	0.005	-0.018	64.506	0.001	0.001	0.000	0.000	0.000	0.000
253	X	289	ARG	1	0.808	0.876	60.832	0.008	0.008	0.000	0.000	0.000	0.000
254	X	290	LEU	0	-0.012	-0.006	58.362	0.001	0.001	0.000	0.000	0.000	0.000
255	X	291	GLU	-1	-0.794	-0.868	59.937	0.009	0.009	0.000	0.000	0.000	0.000
256	X	292	GLU	-1	-0.814	-0.902	61.157	0.015	0.015	0.000	0.000	0.000	0.000
257	X	293	TRP	0	-0.055	-0.040	51.910	0.002	0.002	0.000	0.000	0.000	0.000
258	X	294	CYS	0	-0.046	-0.019	56.433	0.001	0.001	0.000	0.000	0.000	0.000
259	X	295	LYS	1	0.860	0.914	56.522	-0.013	-0.013	0.000	0.000	0.000	0.000
260	X	296	THR	0	-0.051	-0.022	55.896	0.002	0.002	0.000	0.000	0.000	0.000
261	X	297	HIS	1	0.790	0.893	50.951	-0.009	-0.009	0.000	0.000	0.000	0.000
262	X	298	GLY	0	0.067	0.039	52.106	0.000	0.000	0.000	0.000	0.000	0.000
263	X	299	LEU	0	-0.024	0.006	52.322	0.001	0.001	0.000	0.000	0.000	0.000
264	X	300	THR	0	0.019	-0.005	55.632	-0.001	-0.001	0.000	0.000	0.000	0.000
265	X	301	ASP	-1	-0.877	-0.942	56.285	0.016	0.016	0.000	0.000	0.000	0.000
266	X	302	GLY	0	0.020	0.012	58.953	-0.002	-0.002	0.000	0.000	0.000	0.000
267	X	303	THR	0	-0.032	-0.061	59.895	-0.002	-0.002	0.000	0.000	0.000	0.000
268	X	304	GLU	-1	-0.945	-0.983	62.494	0.007	0.007	0.000	0.000	0.000	0.000
269	X	305	CYS	0	-0.051	-0.006	59.267	-0.001	-0.001	0.000	0.000	0.000	0.000
270	X	306	LEU	0	-0.032	-0.008	61.318	-0.002	-0.002	0.000	0.000	0.000	0.000
271	X	307	GLN	0	0.048	0.032	64.383	-0.001	-0.001	0.000	0.000	0.000	0.000
272	X	308	HIS	1	0.856	0.932	66.628	0.001	0.001	0.000	0.000	0.000	0.000
273	X	309	LEU	0	-0.015	0.005	65.122	-0.001	-0.001	0.000	0.000	0.000	0.000
274	X	310	ILE	0	-0.004	0.008	65.845	0.000	0.000	0.000	0.000	0.000	0.000
275	X	311	GLN	0	0.009	-0.013	69.846	-0.001	-0.001	0.000	0.000	0.000	0.000
276	X	312	THR	0	0.004	-0.014	72.235	0.000	0.000	0.000	0.000	0.000	0.000
277	X	313	ALA	0	-0.012	-0.007	72.042	0.000	0.000	0.000	0.000	0.000	0.000
278	X	314	LYS	1	0.934	0.968	71.285	-0.003	-0.003	0.000	0.000	0.000	0.000
279	X	315	LEU	0	0.010	0.025	76.102	0.000	0.000	0.000	0.000	0.000	0.000
280	X	316	LEU	0	-0.042	-0.021	75.482	0.000	0.000	0.000	0.000	0.000	0.000
281	X	317	GLN	0	-0.030	-0.025	75.953	0.000	0.000	0.000	0.000	0.000	0.000
282	X	318	VAL	0	-0.026	0.010	79.442	0.000	0.000	0.000	0.000	0.000	0.000
283	X	319	ARG	1	0.847	0.899	81.961	-0.004	-0.004	0.000	0.000	0.000	0.000
284	X	320	LYS	1	0.843	0.917	81.992	0.002	0.002	0.000	0.000	0.000	0.000
285	X	321	TYR	0	-0.013	-0.019	86.901	0.000	0.000	0.000	0.000	0.000	0.000
286	X	322	THR	0	0.047	0.012	90.223	0.000	0.000	0.000	0.000	0.000	0.000
287	X	323	ILE	0	0.022	-0.007	89.715	0.000	0.000	0.000	0.000	0.000	0.000
288	X	324	GLU	-1	-0.905	-0.952	88.823	0.006	0.006	0.000	0.000	0.000	0.000
289	X	325	ASP	-1	-0.753	-0.830	86.576	0.003	0.003	0.000	0.000	0.000	0.000
290	X	326	ILE	0	-0.014	-0.013	84.957	0.000	0.000	0.000	0.000	0.000	0.000
291	X	327	ASP	-1	-0.809	-0.877	84.241	0.004	0.004	0.000	0.000	0.000	0.000
292	X	328	ILE	0	-0.003	0.005	82.455	0.001	0.001	0.000	0.000	0.000	0.000
293	X	329	LEU	0	-0.024	-0.020	80.065	0.000	0.000	0.000	0.000	0.000	0.000
294	X	330	ARG	1	0.903	0.931	79.351	-0.003	-0.003	0.000	0.000	0.000	0.000
295	X	331	GLY	0	-0.001	0.025	78.537	0.000	0.000	0.000	0.000	0.000	0.000
296	X	332	ILE	0	-0.037	-0.027	76.071	0.001	0.001	0.000	0.000	0.000	0.000
297	X	333	CYS	0	-0.111	-0.053	74.970	0.000	0.000	0.000	0.000	0.000	0.000
298	X	334	TYR	0	0.074	0.038	68.602	-0.001	-0.001	0.000	0.000	0.000	0.000
299	X	335	SER	0	-0.015	-0.007	69.138	0.000	0.000	0.000	0.000	0.000	0.000
300	X	336	LEU	0	-0.077	-0.032	71.971	-0.002	-0.002	0.000	0.000	0.000	0.000
301	X	337	THR	0	0.066	0.030	74.345	0.001	0.001	0.000	0.000	0.000	0.000
302	X	338	PRO	0	0.066	0.017	76.808	-0.001	-0.001	0.000	0.000	0.000	0.000
303	X	339	ALA	0	-0.005	-0.006	78.626	-0.001	-0.001	0.000	0.000	0.000	0.000
304	X	340	GLN	0	-0.011	-0.007	72.043	0.000	0.000	0.000	0.000	0.000	0.000
305	X	341	LEU	0	0.047	0.018	77.578	-0.001	-0.001	0.000	0.000	0.000	0.000
306	X	342	GLN	0	0.029	0.011	79.791	-0.001	-0.001	0.000	0.000	0.000	0.000
307	X	343	LYS	1	0.902	0.983	78.883	0.008	0.008	0.000	0.000	0.000	0.000
308	X	344	LEU	0	0.014	0.008	75.465	-0.001	-0.001	0.000	0.000	0.000	0.000
309	X	345	ILE	0	-0.002	-0.010	79.741	0.000	0.000	0.000	0.000	0.000	0.000
310	X	346	SER	0	-0.101	-0.070	83.176	0.000	0.000	0.000	0.000	0.000	0.000
311	X	347	GLN	0	-0.073	-0.044	78.594	0.000	0.000	0.000	0.000	0.000	0.000
312	X	348	TYR	0	-0.116	-0.073	81.433	-0.001	-0.001	0.000	0.000	0.000	0.000
313	X	349	GLN	0	-0.078	-0.044	82.688	-0.001	-0.001	0.000	0.000	0.000	0.000
314	X	350	VAL	0	-0.043	-0.013	84.476	0.000	0.000	0.000	0.000	0.000	0.000
315	X	351	ALA	0	-0.005	0.002	85.568	-0.001	-0.001	0.000	0.000	0.000	0.000
316	X	352	ASP	-1	-0.844	-0.933	87.425	-0.008	-0.008	0.000	0.000	0.000	0.000
317	X	353	TYR	0	-0.099	-0.067	89.995	0.000	0.000	0.000	0.000	0.000	0.000
318	X	354	GLU	-1	-0.846	-0.871	86.363	-0.003	-0.003	0.000	0.000	0.000	0.000
319	X	355	SER	0	-0.003	-0.007	90.517	0.000	0.000	0.000	0.000	0.000	0.000
320	X	356	PRO	0	-0.015	-0.018	90.517	0.000	0.000	0.000	0.000	0.000	0.000
321	X	357	ILE	0	0.024	0.014	86.440	0.001	0.001	0.000	0.000	0.000	0.000
322	X	358	PRO	0	0.016	0.026	90.365	-0.001	-0.001	0.000	0.000	0.000	0.000
323	X	359	GLN	0	0.048	0.003	92.468	0.000	0.000	0.000	0.000	0.000	0.000
324	X	360	GLU	-1	-0.914	-0.976	93.855	-0.001	-0.001	0.000	0.000	0.000	0.000
325	X	361	ILE	0	0.005	0.011	88.458	0.000	0.000	0.000	0.000	0.000	0.000
326	X	362	LEU	0	-0.018	-0.008	88.263	0.000	0.000	0.000	0.000	0.000	0.000
327	X	363	ARG	1	0.938	0.970	89.620	0.002	0.002	0.000	0.000	0.000	0.000
328	X	364	TYR	0	-0.032	-0.032	88.369	0.000	0.000	0.000	0.000	0.000	0.000
329	X	365	VAL	0	0.015	0.008	84.559	0.000	0.000	0.000	0.000	0.000	0.000
330	X	366	ALA	0	-0.018	-0.011	86.396	0.000	0.000	0.000	0.000	0.000	0.000
331	X	367	ASP	-1	-0.840	-0.923	88.195	-0.002	-0.002	0.000	0.000	0.000	0.000
332	X	368	ILE	0	-0.039	-0.010	84.162	0.001	0.001	0.000	0.000	0.000	0.000
333	X	369	VAL	0	-0.023	-0.008	82.845	0.000	0.000	0.000	0.000	0.000	0.000
334	X	370	LYS	1	0.857	0.923	84.849	0.002	0.002	0.000	0.000	0.000	0.000
335	X	371	LYS	1	0.925	0.966	87.046	-0.002	-0.002	0.000	0.000	0.000	0.000
336	X	372	GLU	-1	-0.869	-0.945	80.114	0.002	0.002	0.000	0.000	0.000	0.000
337	X	373	ALA	0	-0.032	-0.011	82.828	0.000	0.000	0.000	0.000	0.000	0.000
338	X	374	ALA	0	-0.023	-0.011	83.874	0.000	0.000	0.000	0.000	0.000	0.000
339	X	375	LEU	0	-0.013	-0.004	83.769	0.000	0.000	0.000	0.000	0.000	0.000
340	X	376	SER	0	-0.056	-0.023	81.181	0.001	0.001	0.000	0.000	0.000	0.000
341	X	377	SER	0	-0.040	-0.017	82.119	0.000	0.000	0.000	0.000	0.000	0.000
342	X	378	SER	0	-0.009	0.009	84.883	0.000	0.000	0.000	0.000	0.000	0.000
343	X	379	GLY	0	-0.015	-0.004	86.864	0.000	0.000	0.000	0.000	0.000	0.000
344	X	390	SER	0	0.065	0.032	72.258	0.000	0.000	0.000	0.000	0.000	0.000
345	X	391	ILE	0	-0.040	-0.034	74.412	0.001	0.001	0.000	0.000	0.000	0.000
346	X	392	PHE	0	-0.023	-0.007	69.988	0.000	0.000	0.000	0.000	0.000	0.000
347	X	393	ILE	0	0.022	0.017	65.676	0.001	0.001	0.000	0.000	0.000	0.000
348	X	394	THR	0	0.005	0.001	63.799	-0.002	-0.002	0.000	0.000	0.000	0.000
349	X	395	PRO	0	-0.015	-0.004	61.497	0.001	0.001	0.000	0.000	0.000	0.000
350	X	396	GLU	-1	-0.865	-0.917	57.691	-0.009	-0.009	0.000	0.000	0.000	0.000
351	X	397	THR	0	-0.037	-0.035	56.693	-0.002	-0.002	0.000	0.000	0.000	0.000
352	X	398	GLY	0	0.022	0.036	53.990	-0.003	-0.003	0.000	0.000	0.000	0.000
353	X	399	PRO	0	-0.021	-0.028	51.081	-0.001	-0.001	0.000	0.000	0.000	0.000
354	X	400	PHE	0	-0.024	-0.026	50.270	0.003	0.003	0.000	0.000	0.000	0.000
355	X	401	THR	0	0.019	0.003	48.571	-0.003	-0.003	0.000	0.000	0.000	0.000
356	X	402	ASP	-1	-0.752	-0.855	42.449	-0.002	-0.002	0.000	0.000	0.000	0.000
357	X	403	PRO	0	-0.007	0.011	45.065	0.004	0.004	0.000	0.000	0.000	0.000
358	X	404	PHE	0	0.015	-0.008	39.529	0.005	0.005	0.000	0.000	0.000	0.000
359	X	405	SER	0	-0.055	-0.039	41.759	0.006	0.006	0.000	0.000	0.000	0.000
360	X	406	LEU	0	-0.042	-0.009	43.216	0.003	0.003	0.000	0.000	0.000	0.000
361	X	407	ILE	0	-0.047	-0.013	41.051	0.005	0.005	0.000	0.000	0.000	0.000
362	X	408	LYS	1	0.958	0.987	35.932	-0.104	-0.104	0.000	0.000	0.000	0.000
363	X	409	THR	0	0.044	0.021	34.755	-0.001	-0.001	0.000	0.000	0.000	0.000
364	X	410	ARG	1	0.753	0.859	32.979	-0.024	-0.024	0.000	0.000	0.000	0.000
365	X	411	LYN	0	0.016	0.005	29.409	-0.009	-0.009	0.000	0.000	0.000	0.000
366	X	412	PHE	0	0.014	-0.008	25.634	-0.009	-0.009	0.000	0.000	0.000	0.000
367	X	413	ASP	-1	-0.917	-0.934	26.471	0.213	0.213	0.000	0.000	0.000	0.000
368	X	414	GLN	0	-0.035	-0.025	19.535	0.017	0.017	0.000	0.000	0.000	0.000
369	X	415	VAL	0	-0.079	-0.054	22.112	0.002	0.002	0.000	0.000	0.000	0.000
370	X	416	GLU	-1	-0.902	-0.944	17.997	0.376	0.376	0.000	0.000	0.000	0.000
371	X	417	ALA	0	-0.001	-0.005	15.806	-0.050	-0.050	0.000	0.000	0.000	0.000
372	X	418	TYR	0	-0.023	-0.014	17.605	-0.020	-0.020	0.000	0.000	0.000	0.000
373	X	419	ILE	0	0.028	0.000	19.050	-0.013	-0.013	0.000	0.000	0.000	0.000
374	X	420	PRO	0	-0.042	-0.012	21.730	-0.008	-0.008	0.000	0.000	0.000	0.000
375	X	421	ALA	0	0.016	0.001	23.308	-0.025	-0.025	0.000	0.000	0.000	0.000
376	X	422	TRP	0	-0.018	-0.011	24.331	-0.030	-0.030	0.000	0.000	0.000	0.000
377	X	423	LEU	0	-0.010	0.018	24.557	-0.005	-0.005	0.000	0.000	0.000	0.000
378	X	424	SER	0	-0.007	-0.014	24.575	-0.024	-0.024	0.000	0.000	0.000	0.000
379	X	425	LEU	0	-0.046	-0.010	22.803	0.005	0.005	0.000	0.000	0.000	0.000
380	X	426	PRO	0	0.009	-0.004	20.186	-0.010	-0.010	0.000	0.000	0.000	0.000
381	X	427	SER	0	0.037	-0.003	17.701	-0.089	-0.089	0.000	0.000	0.000	0.000
382	X	428	THR	0	-0.050	-0.043	17.418	-0.020	-0.020	0.000	0.000	0.000	0.000
383	X	429	LYS	1	0.841	0.892	16.519	0.449	0.449	0.000	0.000	0.000	0.000
384	X	430	ARG	1	0.821	0.898	8.968	1.835	1.835	0.000	0.000	0.000	0.000
385	X	431	ILE	0	0.044	0.020	13.114	-0.055	-0.055	0.000	0.000	0.000	0.000
386	X	432	VAL	0	-0.001	-0.002	13.735	0.059	0.059	0.000	0.000	0.000	0.000
387	X	433	ASP	-1	-0.838	-0.901	12.464	-0.378	-0.378	0.000	0.000	0.000	0.000
388	X	434	LEU	0	-0.025	-0.021	8.661	0.066	0.066	0.000	0.000	0.000	0.000
389	X	435	VAL	0	-0.035	-0.019	9.519	0.232	0.232	0.000	0.000	0.000	0.000
390	X	436	ALA	0	0.023	-0.002	11.537	0.223	0.223	0.000	0.000	0.000	0.000
391	X	437	GLN	0	-0.043	-0.019	5.954	0.087	0.087	0.000	0.000	0.000	0.000
392	X	438	GLN	0	-0.062	-0.015	7.714	0.675	0.675	0.000	0.000	0.000	0.000
393	X	439	VAL	0	-0.004	0.015	8.582	0.176	0.176	0.000	0.000	0.000	0.000
394	X	440	VAL	0	-0.105	-0.041	7.909	0.529	0.529	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:22:ASN)