FMO DATABASE

FMODB ID: 82LMY

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	OptH
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	-6488303.29894
FMO2-HF: Nuclear repulsion	6330991.519083
FMO2-HF: Total energy	-157311.779857
FMO2-MP2: Total energy	-157775.540671

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.
-0.801	0.945	11.219	-4.873	-8.093	-0.021

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 : -0.006 / q_NPA : -0.011

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	0.000	-0.004	3.496	-1.679	0.355	0.010	-0.833	-1.212	0.001
4	X	25	GLN	0	0.028	0.007	1.970	-0.442	-1.318	11.194	-4.032	-6.286	-0.022
5	X	26	ILE	0	0.012	0.010	3.515	1.140	1.728	0.015	-0.008	-0.595	0.000
6	X	27	ASN	0	0.013	-0.012	5.703	0.912	0.912	0.000	0.000	0.000	0.000
7	X	28	GLU	-1	-0.934	-0.953	6.622	-2.550	-2.550	0.000	0.000	0.000	0.000
8	X	29	GLU	-1	-0.855	-0.926	7.676	-0.711	-0.711	0.000	0.000	0.000	0.000
9	X	30	LEU	0	-0.025	-0.026	9.378	0.295	0.295	0.000	0.000	0.000	0.000
10	X	31	TYR	0	-0.018	0.000	11.081	0.191	0.191	0.000	0.000	0.000	0.000
11	X	32	ARG	1	0.944	0.978	8.892	1.631	1.631	0.000	0.000	0.000	0.000
12	X	33	LEU	0	-0.065	-0.029	12.615	0.122	0.122	0.000	0.000	0.000	0.000
13	X	34	LEU	0	-0.051	-0.027	15.201	0.097	0.097	0.000	0.000	0.000	0.000
14	X	35	GLU	-1	-0.935	-0.960	16.801	-0.695	-0.695	0.000	0.000	0.000	0.000
15	X	36	ASP	-1	-0.894	-0.932	18.796	-0.362	-0.362	0.000	0.000	0.000	0.000
16	X	37	THR	0	0.018	-0.022	20.660	0.037	0.037	0.000	0.000	0.000	0.000
17	X	38	GLU	-1	-1.001	-0.985	23.579	-0.238	-0.238	0.000	0.000	0.000	0.000
18	X	39	ILE	0	0.006	0.008	21.298	0.036	0.036	0.000	0.000	0.000	0.000
19	X	40	LEU	0	0.029	0.022	19.748	0.034	0.034	0.000	0.000	0.000	0.000
20	X	41	ASN	0	0.035	0.001	22.718	0.019	0.019	0.000	0.000	0.000	0.000
21	X	42	GLN	0	-0.007	0.024	26.226	0.021	0.021	0.000	0.000	0.000	0.000
22	X	43	GLU	-1	-0.702	-0.869	21.952	-0.208	-0.208	0.000	0.000	0.000	0.000
23	X	44	ILE	0	-0.020	0.004	23.050	0.028	0.028	0.000	0.000	0.000	0.000
24	X	45	THR	0	-0.043	-0.047	26.575	0.025	0.025	0.000	0.000	0.000	0.000
25	X	46	GLU	-1	-0.863	-0.942	29.842	-0.089	-0.089	0.000	0.000	0.000	0.000
26	X	47	GLY	0	0.015	0.009	28.257	0.013	0.013	0.000	0.000	0.000	0.000
27	X	48	LEU	0	-0.070	-0.019	25.318	0.016	0.016	0.000	0.000	0.000	0.000
28	X	49	LEU	0	-0.062	-0.033	28.318	0.015	0.015	0.000	0.000	0.000	0.000
29	X	50	LYS	1	0.804	0.880	31.412	0.108	0.108	0.000	0.000	0.000	0.000
30	X	51	GLY	0	-0.016	0.012	32.322	0.007	0.007	0.000	0.000	0.000	0.000
31	X	52	PHE	0	-0.056	-0.033	31.982	0.008	0.008	0.000	0.000	0.000	0.000
32	X	53	GLU	-1	-0.876	-0.934	32.550	-0.010	-0.010	0.000	0.000	0.000	0.000
33	X	54	VAL	0	-0.085	-0.042	33.413	0.003	0.003	0.000	0.000	0.000	0.000
34	X	55	PRO	0	-0.022	-0.004	33.607	0.003	0.003	0.000	0.000	0.000	0.000
35	X	56	ASP	-1	-0.892	-0.949	35.622	0.028	0.028	0.000	0.000	0.000	0.000
36	X	57	ALA	0	0.011	0.000	38.648	0.005	0.005	0.000	0.000	0.000	0.000
37	X	58	GLY	0	-0.023	-0.027	40.791	-0.002	-0.002	0.000	0.000	0.000	0.000
38	X	59	VAL	0	-0.033	-0.017	43.756	0.002	0.002	0.000	0.000	0.000	0.000
39	X	60	ALA	0	-0.023	-0.020	43.729	0.001	0.001	0.000	0.000	0.000	0.000
40	X	61	ILE	0	-0.003	0.022	38.546	0.005	0.005	0.000	0.000	0.000	0.000
41	X	62	GLN	0	-0.048	-0.024	36.900	-0.004	-0.004	0.000	0.000	0.000	0.000
42	X	63	LEU	0	0.046	0.032	33.903	0.007	0.007	0.000	0.000	0.000	0.000
43	X	64	SER	0	-0.032	-0.016	29.748	0.002	0.002	0.000	0.000	0.000	0.000
44	X	65	LYS	1	1.007	0.977	30.058	-0.064	-0.064	0.000	0.000	0.000	0.000
45	X	66	ARG	1	0.932	0.982	23.252	-0.135	-0.135	0.000	0.000	0.000	0.000
46	X	67	ASP	-1	-0.827	-0.912	27.648	0.071	0.071	0.000	0.000	0.000	0.000
47	X	68	VAL	0	-0.053	-0.008	29.895	-0.010	-0.010	0.000	0.000	0.000	0.000
48	X	69	VAL	0	-0.038	-0.027	28.386	-0.009	-0.009	0.000	0.000	0.000	0.000
49	X	70	TYR	0	0.051	0.034	26.087	-0.003	-0.003	0.000	0.000	0.000	0.000
50	X	71	PRO	0	0.019	-0.007	25.656	-0.011	-0.011	0.000	0.000	0.000	0.000
51	X	72	ALA	0	0.028	0.016	26.285	-0.015	-0.015	0.000	0.000	0.000	0.000
52	X	73	ARG	1	0.884	0.936	23.513	-0.049	-0.049	0.000	0.000	0.000	0.000
53	X	74	ILE	0	0.049	0.027	21.322	-0.006	-0.006	0.000	0.000	0.000	0.000
54	X	75	LEU	0	-0.018	-0.007	21.646	-0.029	-0.029	0.000	0.000	0.000	0.000
55	X	76	ILE	0	-0.021	-0.004	22.324	-0.021	-0.021	0.000	0.000	0.000	0.000
56	X	77	ILE	0	-0.008	0.005	16.933	-0.012	-0.012	0.000	0.000	0.000	0.000
57	X	78	VAL	0	0.012	0.006	18.552	-0.038	-0.038	0.000	0.000	0.000	0.000
58	X	79	LEU	0	0.010	0.007	19.886	-0.039	-0.039	0.000	0.000	0.000	0.000
59	X	80	SER	0	-0.022	-0.013	19.290	-0.022	-0.022	0.000	0.000	0.000	0.000
60	X	81	GLU	-1	-0.853	-0.942	14.034	-0.456	-0.456	0.000	0.000	0.000	0.000
61	X	82	MET	0	-0.034	-0.009	16.950	-0.057	-0.057	0.000	0.000	0.000	0.000
62	X	83	TRP	0	0.001	-0.007	19.356	-0.014	-0.014	0.000	0.000	0.000	0.000
63	X	84	ARG	1	0.856	0.957	10.584	0.585	0.585	0.000	0.000	0.000	0.000
64	X	85	PHE	0	-0.063	-0.036	10.935	-0.089	-0.089	0.000	0.000	0.000	0.000
65	X	86	GLY	0	0.042	0.029	16.531	-0.026	-0.026	0.000	0.000	0.000	0.000
66	X	87	LEU	0	-0.020	0.007	17.190	0.023	0.023	0.000	0.000	0.000	0.000
67	X	88	THR	0	0.042	-0.005	21.162	0.026	0.026	0.000	0.000	0.000	0.000
68	X	89	LYS	1	1.030	1.016	24.557	0.249	0.249	0.000	0.000	0.000	0.000
69	X	90	GLN	0	0.017	0.003	20.755	0.011	0.011	0.000	0.000	0.000	0.000
70	X	91	SER	0	-0.009	-0.018	23.726	0.022	0.022	0.000	0.000	0.000	0.000
71	X	92	GLU	-1	-0.886	-0.942	25.152	-0.174	-0.174	0.000	0.000	0.000	0.000
72	X	93	SER	0	-0.025	-0.018	28.035	0.018	0.018	0.000	0.000	0.000	0.000
73	X	94	PHE	0	-0.018	-0.009	24.558	0.014	0.014	0.000	0.000	0.000	0.000
74	X	95	LEU	0	0.026	0.002	27.319	0.019	0.019	0.000	0.000	0.000	0.000
75	X	96	ALA	0	0.059	0.051	29.631	0.017	0.017	0.000	0.000	0.000	0.000
76	X	97	GLN	0	-0.008	0.012	30.090	0.015	0.015	0.000	0.000	0.000	0.000
77	X	98	VAL	0	0.046	0.032	28.134	0.015	0.015	0.000	0.000	0.000	0.000
78	X	99	LEU	0	0.013	0.009	31.340	0.015	0.015	0.000	0.000	0.000	0.000
79	X	100	THR	0	-0.051	-0.050	34.569	0.013	0.013	0.000	0.000	0.000	0.000
80	X	101	THR	0	-0.056	-0.036	33.062	0.009	0.009	0.000	0.000	0.000	0.000
81	X	102	ILE	0	0.022	0.013	31.750	0.010	0.010	0.000	0.000	0.000	0.000
82	X	103	GLN	0	0.072	0.043	35.792	0.009	0.009	0.000	0.000	0.000	0.000
83	X	104	LYS	1	0.925	0.966	38.731	0.084	0.084	0.000	0.000	0.000	0.000
84	X	105	VAL	0	0.018	0.003	35.709	0.006	0.006	0.000	0.000	0.000	0.000
85	X	106	VAL	0	0.032	0.023	38.849	0.007	0.007	0.000	0.000	0.000	0.000
86	X	107	THR	0	-0.036	-0.030	41.171	0.005	0.005	0.000	0.000	0.000	0.000
87	X	108	GLN	0	-0.055	-0.024	40.241	0.001	0.001	0.000	0.000	0.000	0.000
88	X	109	LEU	0	0.054	0.059	40.487	0.003	0.003	0.000	0.000	0.000	0.000
89	X	110	LYS	1	0.864	0.922	44.225	0.035	0.035	0.000	0.000	0.000	0.000
90	X	111	GLY	0	-0.011	0.000	46.608	0.001	0.001	0.000	0.000	0.000	0.000
91	X	112	ASN	0	0.033	-0.004	47.343	0.001	0.001	0.000	0.000	0.000	0.000
92	X	113	ASP	-1	-0.813	-0.888	42.567	-0.006	-0.006	0.000	0.000	0.000	0.000
93	X	114	LEU	0	-0.117	-0.055	43.415	-0.001	-0.001	0.000	0.000	0.000	0.000
94	X	115	ILE	0	0.019	0.004	44.342	-0.002	-0.002	0.000	0.000	0.000	0.000
95	X	116	PRO	0	0.089	0.037	41.104	-0.001	-0.001	0.000	0.000	0.000	0.000
96	X	117	SER	0	0.068	0.028	39.228	0.000	0.000	0.000	0.000	0.000	0.000
97	X	118	GLY	0	0.016	-0.004	39.242	-0.004	-0.004	0.000	0.000	0.000	0.000
98	X	119	VAL	0	-0.026	-0.010	39.577	-0.002	-0.002	0.000	0.000	0.000	0.000
99	X	120	PHE	0	0.020	0.015	31.873	0.001	0.001	0.000	0.000	0.000	0.000
100	X	121	TRP	0	0.025	0.012	32.253	-0.002	-0.002	0.000	0.000	0.000	0.000
101	X	122	LEU	0	-0.011	0.002	36.211	-0.004	-0.004	0.000	0.000	0.000	0.000
102	X	123	ALA	0	0.015	0.013	34.913	0.000	0.000	0.000	0.000	0.000	0.000
103	X	124	ASN	0	-0.017	-0.038	30.672	-0.001	-0.001	0.000	0.000	0.000	0.000
104	X	125	VAL	0	0.060	0.031	31.929	-0.005	-0.005	0.000	0.000	0.000	0.000
105	X	126	ARG	1	0.888	0.978	33.904	0.008	0.008	0.000	0.000	0.000	0.000
106	X	127	GLU	-1	-0.849	-0.931	28.500	0.016	0.016	0.000	0.000	0.000	0.000
107	X	128	LEU	0	0.018	0.010	27.964	0.000	0.000	0.000	0.000	0.000	0.000
108	X	129	TYR	0	-0.003	0.000	30.409	-0.002	-0.002	0.000	0.000	0.000	0.000
109	X	130	SER	0	-0.047	-0.049	31.811	0.001	0.001	0.000	0.000	0.000	0.000
110	X	131	PHE	0	0.010	0.017	23.481	0.003	0.003	0.000	0.000	0.000	0.000
111	X	132	VAL	0	0.037	0.022	28.408	-0.003	-0.003	0.000	0.000	0.000	0.000
112	X	133	VAL	0	-0.002	-0.003	30.095	-0.003	-0.003	0.000	0.000	0.000	0.000
113	X	134	PHE	0	-0.045	-0.010	24.634	0.002	0.002	0.000	0.000	0.000	0.000
114	X	135	ALA	0	0.005	0.010	26.657	0.003	0.003	0.000	0.000	0.000	0.000
115	X	136	LEU	0	0.039	0.013	27.722	-0.003	-0.003	0.000	0.000	0.000	0.000
116	X	137	ASN	0	-0.019	-0.011	30.734	-0.003	-0.003	0.000	0.000	0.000	0.000
117	X	138	SER	0	-0.018	-0.023	26.400	0.007	0.007	0.000	0.000	0.000	0.000
118	X	139	ILE	0	-0.028	-0.005	26.089	-0.002	-0.002	0.000	0.000	0.000	0.000
119	X	140	LEU	0	-0.068	-0.035	28.060	-0.006	-0.006	0.000	0.000	0.000	0.000
120	X	141	THR	0	-0.060	-0.020	30.283	0.003	0.003	0.000	0.000	0.000	0.000
121	X	142	GLU	-1	-0.964	-0.974	25.793	0.015	0.015	0.000	0.000	0.000	0.000
122	X	143	GLU	-1	-0.945	-0.966	26.590	-0.064	-0.064	0.000	0.000	0.000	0.000
123	X	144	THR	0	-0.047	-0.028	20.016	0.020	0.020	0.000	0.000	0.000	0.000
124	X	145	PHE	0	0.008	0.018	16.086	0.018	0.018	0.000	0.000	0.000	0.000
125	X	146	LYS	1	0.885	0.930	16.135	0.287	0.287	0.000	0.000	0.000	0.000
126	X	147	ASN	0	-0.012	-0.023	14.897	0.019	0.019	0.000	0.000	0.000	0.000
127	X	148	GLY	0	0.080	0.027	19.137	0.033	0.033	0.000	0.000	0.000	0.000
128	X	149	MET	0	-0.039	-0.021	21.739	-0.027	-0.027	0.000	0.000	0.000	0.000
129	X	150	THR	0	-0.008	0.024	24.223	0.013	0.013	0.000	0.000	0.000	0.000
130	X	151	ASP	-1	-0.865	-0.950	27.692	-0.153	-0.153	0.000	0.000	0.000	0.000
131	X	152	GLU	-1	-0.925	-0.969	30.595	-0.155	-0.155	0.000	0.000	0.000	0.000
132	X	153	GLU	-1	-0.897	-0.950	25.285	-0.296	-0.296	0.000	0.000	0.000	0.000
133	X	154	TYR	0	-0.073	-0.035	27.457	0.004	0.004	0.000	0.000	0.000	0.000
134	X	155	LYS	1	0.942	0.976	28.620	0.138	0.138	0.000	0.000	0.000	0.000
135	X	156	GLU	-1	-0.936	-0.975	29.726	-0.193	-0.193	0.000	0.000	0.000	0.000
136	X	157	TYR	0	-0.031	-0.009	24.191	0.001	0.001	0.000	0.000	0.000	0.000
137	X	158	VAL	0	0.043	0.009	28.667	0.009	0.009	0.000	0.000	0.000	0.000
138	X	159	SER	0	-0.061	-0.009	31.278	0.013	0.013	0.000	0.000	0.000	0.000
139	X	160	LEU	0	0.040	0.031	27.332	0.007	0.007	0.000	0.000	0.000	0.000
140	X	161	VAL	0	-0.009	-0.008	27.878	0.007	0.007	0.000	0.000	0.000	0.000
141	X	162	THR	0	-0.071	-0.058	30.809	0.016	0.016	0.000	0.000	0.000	0.000
142	X	163	GLU	-1	-0.921	-0.954	34.129	-0.124	-0.124	0.000	0.000	0.000	0.000
143	X	164	LEU	0	0.015	0.015	28.976	0.005	0.005	0.000	0.000	0.000	0.000
144	X	165	LYS	1	0.918	0.949	33.192	0.063	0.063	0.000	0.000	0.000	0.000
145	X	166	ASP	-1	-0.901	-0.951	34.932	-0.065	-0.065	0.000	0.000	0.000	0.000
146	X	167	ASP	-1	-0.892	-0.939	35.141	-0.101	-0.101	0.000	0.000	0.000	0.000
147	X	168	PHE	0	-0.056	-0.053	30.483	0.006	0.006	0.000	0.000	0.000	0.000
148	X	169	GLU	-1	-0.986	-0.977	35.992	-0.041	-0.041	0.000	0.000	0.000	0.000
149	X	170	ALA	0	0.024	0.014	39.152	0.006	0.006	0.000	0.000	0.000	0.000
150	X	171	LEU	0	-0.032	-0.011	35.249	0.004	0.004	0.000	0.000	0.000	0.000
151	X	172	SER	0	-0.051	-0.054	38.319	0.006	0.006	0.000	0.000	0.000	0.000
152	X	173	TYR	0	0.052	0.024	39.850	0.006	0.006	0.000	0.000	0.000	0.000
153	X	174	ASN	0	-0.006	-0.011	41.945	0.008	0.008	0.000	0.000	0.000	0.000
154	X	175	ILE	0	-0.041	-0.029	38.248	0.003	0.003	0.000	0.000	0.000	0.000
155	X	176	TYR	0	0.029	0.021	42.376	0.004	0.004	0.000	0.000	0.000	0.000
156	X	177	ASN	0	-0.012	-0.013	44.339	0.005	0.005	0.000	0.000	0.000	0.000
157	X	178	ILE	0	-0.048	-0.008	43.749	0.002	0.002	0.000	0.000	0.000	0.000
158	X	179	TRP	0	-0.033	-0.017	44.129	0.002	0.002	0.000	0.000	0.000	0.000
159	X	180	LEU	0	0.050	0.029	46.275	0.003	0.003	0.000	0.000	0.000	0.000
160	X	181	LYS	1	0.964	0.985	49.177	0.029	0.029	0.000	0.000	0.000	0.000
161	X	182	LYS	1	0.769	0.862	45.941	0.035	0.035	0.000	0.000	0.000	0.000
162	X	183	LEU	0	0.032	0.020	47.819	0.002	0.002	0.000	0.000	0.000	0.000
163	X	184	GLN	0	-0.021	-0.006	51.202	0.000	0.000	0.000	0.000	0.000	0.000
164	X	185	LYS	1	0.905	0.956	53.645	0.025	0.025	0.000	0.000	0.000	0.000
165	X	186	GLN	0	-0.044	-0.023	50.083	0.003	0.003	0.000	0.000	0.000	0.000
166	X	187	LEU	0	0.033	0.020	54.663	0.002	0.002	0.000	0.000	0.000	0.000
167	X	188	GLN	0	0.032	0.040	56.937	0.001	0.001	0.000	0.000	0.000	0.000
168	X	189	LYS	1	0.883	0.946	56.082	0.012	0.012	0.000	0.000	0.000	0.000
169	X	190	LYS	1	0.937	0.979	54.063	0.004	0.004	0.000	0.000	0.000	0.000
170	X	191	ALA	0	0.042	0.009	59.677	0.001	0.001	0.000	0.000	0.000	0.000
171	X	192	ILE	0	0.061	0.041	61.303	0.001	0.001	0.000	0.000	0.000	0.000
172	X	193	ASN	0	0.006	-0.007	64.018	0.001	0.001	0.000	0.000	0.000	0.000
173	X	194	ALA	0	0.030	0.028	62.109	0.001	0.001	0.000	0.000	0.000	0.000
174	X	195	VAL	0	0.016	0.000	63.024	0.001	0.001	0.000	0.000	0.000	0.000
175	X	196	VAL	0	-0.031	-0.003	65.693	0.001	0.001	0.000	0.000	0.000	0.000
176	X	197	ILE	0	-0.051	-0.035	68.174	0.000	0.000	0.000	0.000	0.000	0.000
177	X	198	SER	0	-0.029	-0.006	66.513	0.001	0.001	0.000	0.000	0.000	0.000
178	X	199	GLU	-1	-0.841	-0.928	68.631	0.004	0.004	0.000	0.000	0.000	0.000
179	X	200	SER	0	0.007	0.003	68.503	0.000	0.000	0.000	0.000	0.000	0.000
180	X	201	LEU	0	-0.071	-0.030	69.726	0.001	0.001	0.000	0.000	0.000	0.000
181	X	202	PRO	0	0.037	0.008	70.731	-0.001	-0.001	0.000	0.000	0.000	0.000
182	X	203	GLY	0	0.003	0.004	73.476	0.001	0.001	0.000	0.000	0.000	0.000
183	X	204	PHE	0	0.020	0.009	76.422	0.000	0.000	0.000	0.000	0.000	0.000
184	X	205	SER	0	-0.096	-0.060	77.273	0.000	0.000	0.000	0.000	0.000	0.000
185	X	206	ALA	0	-0.009	0.016	79.316	-0.001	-0.001	0.000	0.000	0.000	0.000
186	X	222	GLU	-1	-0.990	-1.006	63.085	-0.001	-0.001	0.000	0.000	0.000	0.000
187	X	223	TYR	0	-0.047	-0.015	57.829	0.000	0.000	0.000	0.000	0.000	0.000
188	X	224	THR	0	0.069	0.034	61.418	0.000	0.000	0.000	0.000	0.000	0.000
189	X	225	MET	0	0.023	-0.009	61.074	-0.001	-0.001	0.000	0.000	0.000	0.000
190	X	226	ASP	-1	-0.835	-0.897	58.994	0.014	0.014	0.000	0.000	0.000	0.000
191	X	227	ASP	-1	-0.845	-0.915	56.729	0.006	0.006	0.000	0.000	0.000	0.000
192	X	228	ILE	0	-0.048	-0.022	55.852	-0.001	-0.001	0.000	0.000	0.000	0.000
193	X	229	LEU	0	0.013	-0.001	55.782	0.000	0.000	0.000	0.000	0.000	0.000
194	X	230	THR	0	-0.025	-0.007	52.056	0.002	0.002	0.000	0.000	0.000	0.000
195	X	231	PHE	0	-0.036	-0.011	51.525	0.000	0.000	0.000	0.000	0.000	0.000
196	X	232	PHE	0	0.066	0.006	50.726	0.000	0.000	0.000	0.000	0.000	0.000
197	X	233	ASN	0	0.006	0.012	50.632	0.002	0.002	0.000	0.000	0.000	0.000
198	X	234	SER	0	-0.004	0.011	47.114	0.003	0.003	0.000	0.000	0.000	0.000
199	X	235	ILE	0	0.011	0.000	46.153	0.001	0.001	0.000	0.000	0.000	0.000
200	X	236	TYR	0	0.016	0.001	45.899	0.002	0.002	0.000	0.000	0.000	0.000
201	X	237	TRP	0	0.023	-0.002	44.337	0.004	0.004	0.000	0.000	0.000	0.000
202	X	238	CYS	0	0.006	0.026	41.906	0.003	0.003	0.000	0.000	0.000	0.000
203	X	239	MET	0	-0.009	0.011	40.740	0.001	0.001	0.000	0.000	0.000	0.000
204	X	240	LYS	1	0.940	0.994	40.977	-0.042	-0.042	0.000	0.000	0.000	0.000
205	X	241	SER	0	-0.018	-0.027	39.166	0.005	0.005	0.000	0.000	0.000	0.000
206	X	242	PHE	0	-0.045	-0.034	36.534	0.004	0.004	0.000	0.000	0.000	0.000
207	X	243	HIS	0	-0.063	-0.038	34.691	-0.002	-0.002	0.000	0.000	0.000	0.000
208	X	244	ILE	0	-0.035	-0.008	37.690	-0.002	-0.002	0.000	0.000	0.000	0.000
209	X	245	GLU	-1	-0.818	-0.917	38.237	0.016	0.016	0.000	0.000	0.000	0.000
210	X	246	ASN	0	0.005	-0.020	41.523	-0.003	-0.003	0.000	0.000	0.000	0.000
211	X	247	GLU	-1	-0.860	-0.938	44.714	0.014	0.014	0.000	0.000	0.000	0.000
212	X	248	VAL	0	-0.001	0.006	42.253	-0.003	-0.003	0.000	0.000	0.000	0.000
213	X	249	PHE	0	0.020	0.000	45.485	-0.002	-0.002	0.000	0.000	0.000	0.000
214	X	250	HIS	0	0.002	0.005	47.273	0.000	0.000	0.000	0.000	0.000	0.000
215	X	251	ALA	0	0.047	0.036	48.381	-0.001	-0.001	0.000	0.000	0.000	0.000
216	X	252	VAL	0	-0.035	-0.010	46.542	-0.002	-0.002	0.000	0.000	0.000	0.000
217	X	253	VAL	0	0.005	-0.011	49.778	-0.002	-0.002	0.000	0.000	0.000	0.000
218	X	254	THR	0	0.059	0.025	52.445	0.000	0.000	0.000	0.000	0.000	0.000
219	X	255	THR	0	-0.039	-0.009	52.424	-0.001	-0.001	0.000	0.000	0.000	0.000
220	X	256	LEU	0	-0.064	-0.046	50.983	-0.001	-0.001	0.000	0.000	0.000	0.000
221	X	257	LEU	0	0.002	-0.009	55.216	0.000	0.000	0.000	0.000	0.000	0.000
222	X	258	ASN	0	0.081	0.041	57.794	0.000	0.000	0.000	0.000	0.000	0.000
223	X	259	TYR	0	-0.092	-0.064	57.611	-0.001	-0.001	0.000	0.000	0.000	0.000
224	X	260	VAL	0	0.003	-0.011	58.458	-0.001	-0.001	0.000	0.000	0.000	0.000
225	X	261	ASP	-1	-0.726	-0.860	60.971	-0.001	-0.001	0.000	0.000	0.000	0.000
226	X	262	ALA	0	0.006	0.006	62.948	0.000	0.000	0.000	0.000	0.000	0.000
227	X	263	ILE	0	-0.022	-0.013	60.990	0.000	0.000	0.000	0.000	0.000	0.000
228	X	264	CYS	0	-0.053	-0.009	63.568	0.000	0.000	0.000	0.000	0.000	0.000
229	X	265	PHE	0	-0.006	-0.003	66.327	0.000	0.000	0.000	0.000	0.000	0.000
230	X	266	ASN	0	0.007	-0.027	66.863	0.001	0.001	0.000	0.000	0.000	0.000
231	X	267	GLU	-1	-0.933	-0.966	67.479	-0.009	-0.009	0.000	0.000	0.000	0.000
232	X	268	LEU	0	-0.034	-0.024	69.998	0.000	0.000	0.000	0.000	0.000	0.000
233	X	269	ILE	0	-0.018	0.005	72.538	0.000	0.000	0.000	0.000	0.000	0.000
234	X	270	MET	0	-0.012	0.002	71.131	0.000	0.000	0.000	0.000	0.000	0.000
235	X	271	LYS	1	0.865	0.952	72.192	0.005	0.005	0.000	0.000	0.000	0.000
236	X	272	ARG	1	0.999	0.981	76.930	0.007	0.007	0.000	0.000	0.000	0.000
237	X	273	ASN	0	-0.039	-0.007	80.235	0.000	0.000	0.000	0.000	0.000	0.000
238	X	274	PHE	0	0.004	-0.004	73.057	0.000	0.000	0.000	0.000	0.000	0.000
239	X	275	LEU	0	0.031	0.016	75.725	0.001	0.001	0.000	0.000	0.000	0.000
240	X	276	SER	0	0.107	0.067	78.753	0.000	0.000	0.000	0.000	0.000	0.000
241	X	277	TRP	0	0.101	0.054	78.966	0.000	0.000	0.000	0.000	0.000	0.000
242	X	278	LYS	1	0.936	0.963	78.644	-0.004	-0.004	0.000	0.000	0.000	0.000
243	X	279	ARG	1	0.859	0.958	71.376	-0.001	-0.001	0.000	0.000	0.000	0.000
244	X	280	GLY	0	0.035	0.008	74.289	0.000	0.000	0.000	0.000	0.000	0.000
245	X	281	LEU	0	-0.028	0.004	74.118	0.000	0.000	0.000	0.000	0.000	0.000
246	X	282	GLN	0	0.024	-0.009	72.122	0.001	0.001	0.000	0.000	0.000	0.000
247	X	283	LEU	0	0.021	0.019	68.866	0.000	0.000	0.000	0.000	0.000	0.000
248	X	284	ASN	0	0.047	0.012	69.145	0.000	0.000	0.000	0.000	0.000	0.000
249	X	285	TYR	0	-0.019	0.005	68.905	0.001	0.001	0.000	0.000	0.000	0.000
250	X	286	ASN	0	-0.055	-0.041	65.913	0.002	0.002	0.000	0.000	0.000	0.000
251	X	287	VAL	0	0.015	-0.003	64.561	0.000	0.000	0.000	0.000	0.000	0.000
252	X	288	THR	0	0.014	-0.005	64.301	0.001	0.001	0.000	0.000	0.000	0.000
253	X	289	ARG	1	0.858	0.920	61.300	-0.012	-0.012	0.000	0.000	0.000	0.000
254	X	290	LEU	0	-0.013	-0.004	58.083	0.001	0.001	0.000	0.000	0.000	0.000
255	X	291	GLU	-1	-0.811	-0.879	59.730	0.010	0.010	0.000	0.000	0.000	0.000
256	X	292	GLU	-1	-0.921	-0.977	60.944	0.019	0.019	0.000	0.000	0.000	0.000
257	X	293	TRP	0	-0.045	-0.035	51.828	0.002	0.002	0.000	0.000	0.000	0.000
258	X	294	CYS	0	-0.054	-0.015	56.224	0.001	0.001	0.000	0.000	0.000	0.000
259	X	295	LYS	1	0.962	0.989	56.306	-0.018	-0.018	0.000	0.000	0.000	0.000
260	X	296	THR	0	-0.069	-0.027	55.432	0.001	0.001	0.000	0.000	0.000	0.000
261	X	297	HIS	1	0.813	0.901	50.694	-0.020	-0.020	0.000	0.000	0.000	0.000
262	X	298	GLY	0	0.063	0.038	51.888	0.000	0.000	0.000	0.000	0.000	0.000
263	X	299	LEU	0	-0.032	0.000	52.348	-0.001	-0.001	0.000	0.000	0.000	0.000
264	X	300	THR	0	-0.013	-0.019	55.408	-0.001	-0.001	0.000	0.000	0.000	0.000
265	X	301	ASP	-1	-0.825	-0.915	56.279	0.008	0.008	0.000	0.000	0.000	0.000
266	X	302	GLY	0	0.004	0.001	58.724	-0.001	-0.001	0.000	0.000	0.000	0.000
267	X	303	THR	0	-0.038	-0.069	59.673	-0.001	-0.001	0.000	0.000	0.000	0.000
268	X	304	GLU	-1	-0.989	-0.993	62.138	0.000	0.000	0.000	0.000	0.000	0.000
269	X	305	CYS	0	0.013	0.021	58.961	-0.001	-0.001	0.000	0.000	0.000	0.000
270	X	306	LEU	0	-0.028	-0.005	61.102	-0.001	-0.001	0.000	0.000	0.000	0.000
271	X	307	GLN	0	0.027	0.023	64.166	0.000	0.000	0.000	0.000	0.000	0.000
272	X	308	HIS	1	0.856	0.939	66.430	0.003	0.003	0.000	0.000	0.000	0.000
273	X	309	LEU	0	-0.012	0.024	64.922	0.000	0.000	0.000	0.000	0.000	0.000
274	X	310	ILE	0	0.010	0.012	65.645	0.001	0.001	0.000	0.000	0.000	0.000
275	X	311	GLN	0	-0.009	-0.028	69.633	0.000	0.000	0.000	0.000	0.000	0.000
276	X	312	THR	0	-0.001	-0.041	71.822	0.000	0.000	0.000	0.000	0.000	0.000
277	X	313	ALA	0	-0.001	-0.002	71.875	0.000	0.000	0.000	0.000	0.000	0.000
278	X	314	LYS	1	0.985	0.997	71.723	-0.007	-0.007	0.000	0.000	0.000	0.000
279	X	315	LEU	0	0.003	0.023	75.890	0.000	0.000	0.000	0.000	0.000	0.000
280	X	316	LEU	0	-0.046	-0.021	75.354	0.000	0.000	0.000	0.000	0.000	0.000
281	X	317	GLN	0	-0.028	-0.023	75.587	0.000	0.000	0.000	0.000	0.000	0.000
282	X	318	VAL	0	-0.029	0.010	79.240	0.000	0.000	0.000	0.000	0.000	0.000
283	X	319	ARG	1	0.873	0.938	81.749	-0.005	-0.005	0.000	0.000	0.000	0.000
284	X	320	LYS	1	0.842	0.907	81.738	-0.003	-0.003	0.000	0.000	0.000	0.000
285	X	321	TYR	0	-0.022	-0.020	86.688	0.000	0.000	0.000	0.000	0.000	0.000
286	X	322	THR	0	0.042	0.002	90.008	0.000	0.000	0.000	0.000	0.000	0.000
287	X	323	ILE	0	0.025	-0.003	89.494	0.000	0.000	0.000	0.000	0.000	0.000
288	X	324	GLU	-1	-0.894	-0.952	88.440	0.004	0.004	0.000	0.000	0.000	0.000
289	X	325	ASP	-1	-0.760	-0.853	86.376	0.004	0.004	0.000	0.000	0.000	0.000
290	X	326	ILE	0	-0.008	-0.008	84.735	0.000	0.000	0.000	0.000	0.000	0.000
291	X	327	ASP	-1	-0.826	-0.873	84.016	0.000	0.000	0.000	0.000	0.000	0.000
292	X	328	ILE	0	0.002	0.004	82.109	0.000	0.000	0.000	0.000	0.000	0.000
293	X	329	LEU	0	-0.029	-0.020	80.221	0.000	0.000	0.000	0.000	0.000	0.000
294	X	330	ARG	1	0.907	0.948	79.127	0.001	0.001	0.000	0.000	0.000	0.000
295	X	331	GLY	0	0.000	0.026	78.309	0.000	0.000	0.000	0.000	0.000	0.000
296	X	332	ILE	0	-0.037	-0.027	75.810	0.000	0.000	0.000	0.000	0.000	0.000
297	X	333	CYS	0	-0.107	-0.047	74.750	0.000	0.000	0.000	0.000	0.000	0.000
298	X	334	TYR	0	0.070	0.036	69.436	-0.001	-0.001	0.000	0.000	0.000	0.000
299	X	335	SER	0	-0.019	-0.016	68.777	-0.001	-0.001	0.000	0.000	0.000	0.000
300	X	336	LEU	0	-0.077	-0.033	71.744	-0.001	-0.001	0.000	0.000	0.000	0.000
301	X	337	THR	0	0.067	0.030	74.119	0.000	0.000	0.000	0.000	0.000	0.000
302	X	338	PRO	0	0.069	0.019	76.584	0.000	0.000	0.000	0.000	0.000	0.000
303	X	339	ALA	0	0.013	0.001	78.407	0.000	0.000	0.000	0.000	0.000	0.000
304	X	340	GLN	0	-0.013	0.001	71.780	0.001	0.001	0.000	0.000	0.000	0.000
305	X	341	LEU	0	0.050	0.018	77.363	0.000	0.000	0.000	0.000	0.000	0.000
306	X	342	GLN	0	0.014	0.007	79.575	0.000	0.000	0.000	0.000	0.000	0.000
307	X	343	LYS	1	0.926	1.001	78.659	0.007	0.007	0.000	0.000	0.000	0.000
308	X	344	LEU	0	0.015	0.007	75.370	0.000	0.000	0.000	0.000	0.000	0.000
309	X	345	ILE	0	-0.006	-0.010	79.534	0.000	0.000	0.000	0.000	0.000	0.000
310	X	346	SER	0	-0.103	-0.085	82.967	0.000	0.000	0.000	0.000	0.000	0.000
311	X	347	GLN	0	-0.088	-0.050	78.319	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	348	TYR	0	-0.118	-0.082	81.262	0.000	0.000	0.000	0.000	0.000	0.000
313	X	349	GLN	0	-0.094	-0.047	82.710	0.000	0.000	0.000	0.000	0.000	0.000
314	X	350	VAL	0	-0.043	-0.013	84.284	0.000	0.000	0.000	0.000	0.000	0.000
315	X	351	ALA	0	-0.015	-0.008	85.422	0.000	0.000	0.000	0.000	0.000	0.000
316	X	352	ASP	-1	-0.842	-0.931	87.238	0.002	0.002	0.000	0.000	0.000	0.000
317	X	353	TYR	0	-0.102	-0.066	89.810	0.000	0.000	0.000	0.000	0.000	0.000
318	X	354	GLU	-1	-0.834	-0.856	86.152	0.003	0.003	0.000	0.000	0.000	0.000
319	X	355	SER	0	-0.015	-0.013	90.323	0.000	0.000	0.000	0.000	0.000	0.000
320	X	356	PRO	0	-0.004	-0.013	90.316	0.000	0.000	0.000	0.000	0.000	0.000
321	X	357	ILE	0	0.038	0.019	86.072	0.000	0.000	0.000	0.000	0.000	0.000
322	X	358	PRO	0	0.024	0.026	90.159	0.000	0.000	0.000	0.000	0.000	0.000
323	X	359	GLN	0	0.045	-0.004	92.257	-0.001	-0.001	0.000	0.000	0.000	0.000
324	X	360	GLU	-1	-0.974	-0.989	93.642	0.000	0.000	0.000	0.000	0.000	0.000
325	X	361	ILE	0	0.022	0.014	88.307	0.000	0.000	0.000	0.000	0.000	0.000
326	X	362	LEU	0	-0.009	-0.005	87.854	0.000	0.000	0.000	0.000	0.000	0.000
327	X	363	ARG	1	0.950	0.973	89.405	0.002	0.002	0.000	0.000	0.000	0.000
328	X	364	TYR	0	-0.046	-0.062	87.849	0.000	0.000	0.000	0.000	0.000	0.000
329	X	365	VAL	0	0.005	0.005	84.375	0.000	0.000	0.000	0.000	0.000	0.000
330	X	366	ALA	0	0.000	-0.004	86.175	0.000	0.000	0.000	0.000	0.000	0.000
331	X	367	ASP	-1	-0.937	-0.975	87.977	-0.004	-0.004	0.000	0.000	0.000	0.000
332	X	368	ILE	0	-0.044	-0.020	83.936	0.000	0.000	0.000	0.000	0.000	0.000
333	X	369	VAL	0	-0.023	-0.006	82.638	0.000	0.000	0.000	0.000	0.000	0.000
334	X	370	LYS	1	0.953	0.980	84.626	0.005	0.005	0.000	0.000	0.000	0.000
335	X	371	LYS	1	0.917	0.960	86.887	0.003	0.003	0.000	0.000	0.000	0.000
336	X	372	GLU	-1	-0.878	-0.947	79.523	-0.005	-0.005	0.000	0.000	0.000	0.000
337	X	373	ALA	0	-0.038	-0.013	82.602	0.000	0.000	0.000	0.000	0.000	0.000
338	X	374	ALA	0	-0.036	-0.028	83.648	-0.001	-0.001	0.000	0.000	0.000	0.000
339	X	375	LEU	0	-0.009	-0.006	83.378	0.000	0.000	0.000	0.000	0.000	0.000
340	X	376	SER	0	-0.057	-0.010	80.629	0.000	0.000	0.000	0.000	0.000	0.000
341	X	377	SER	0	-0.031	-0.011	81.886	-0.001	-0.001	0.000	0.000	0.000	0.000
342	X	378	SER	0	0.003	0.013	84.651	0.000	0.000	0.000	0.000	0.000	0.000
343	X	379	GLY	0	-0.021	-0.007	86.675	0.000	0.000	0.000	0.000	0.000	0.000
344	X	390	SER	0	0.028	-0.003	72.066	0.000	0.000	0.000	0.000	0.000	0.000
345	X	391	ILE	0	-0.005	-0.005	74.196	0.001	0.001	0.000	0.000	0.000	0.000
346	X	392	PHE	0	-0.034	-0.010	69.742	0.001	0.001	0.000	0.000	0.000	0.000
347	X	393	ILE	0	0.019	0.014	65.461	0.000	0.000	0.000	0.000	0.000	0.000
348	X	394	THR	0	0.010	0.008	63.502	0.000	0.000	0.000	0.000	0.000	0.000
349	X	395	PRO	0	-0.011	0.002	61.312	0.001	0.001	0.000	0.000	0.000	0.000
350	X	396	GLU	-1	-0.866	-0.925	57.888	-0.016	-0.016	0.000	0.000	0.000	0.000
351	X	397	THR	0	-0.063	-0.045	56.494	0.000	0.000	0.000	0.000	0.000	0.000
352	X	398	GLY	0	0.001	0.026	53.776	-0.002	-0.002	0.000	0.000	0.000	0.000
353	X	399	PRO	0	-0.036	-0.040	51.131	-0.001	-0.001	0.000	0.000	0.000	0.000
354	X	400	PHE	0	-0.023	-0.023	50.117	0.002	0.002	0.000	0.000	0.000	0.000
355	X	401	THR	0	0.028	0.009	48.390	-0.003	-0.003	0.000	0.000	0.000	0.000
356	X	402	ASP	-1	-0.760	-0.857	42.235	-0.023	-0.023	0.000	0.000	0.000	0.000
357	X	403	PRO	0	-0.004	0.018	44.904	0.000	0.000	0.000	0.000	0.000	0.000
358	X	404	PHE	0	0.020	-0.006	39.264	0.004	0.004	0.000	0.000	0.000	0.000
359	X	405	SER	0	-0.062	-0.048	41.517	0.001	0.001	0.000	0.000	0.000	0.000
360	X	406	LEU	0	-0.030	-0.004	42.975	0.000	0.000	0.000	0.000	0.000	0.000
361	X	407	ILE	0	-0.027	0.005	40.426	0.004	0.004	0.000	0.000	0.000	0.000
362	X	408	LYS	1	0.956	0.977	36.129	-0.034	-0.034	0.000	0.000	0.000	0.000
363	X	409	THR	0	0.001	0.004	34.385	0.004	0.004	0.000	0.000	0.000	0.000
364	X	410	ARG	1	0.822	0.915	32.416	-0.001	-0.001	0.000	0.000	0.000	0.000
365	X	411	LYN	0	0.018	0.016	29.237	-0.009	-0.009	0.000	0.000	0.000	0.000
366	X	412	PHE	0	0.007	-0.020	25.692	0.002	0.002	0.000	0.000	0.000	0.000
367	X	413	ASP	-1	-0.938	-0.946	26.243	0.093	0.093	0.000	0.000	0.000	0.000
368	X	414	GLN	0	-0.027	-0.012	19.376	-0.016	-0.016	0.000	0.000	0.000	0.000
369	X	415	VAL	0	-0.058	-0.050	21.831	0.019	0.019	0.000	0.000	0.000	0.000
370	X	416	GLU	-1	-0.911	-0.949	17.637	0.317	0.317	0.000	0.000	0.000	0.000
371	X	417	ALA	0	0.009	-0.004	15.665	-0.033	-0.033	0.000	0.000	0.000	0.000
372	X	418	TYR	0	-0.039	-0.018	17.416	0.029	0.029	0.000	0.000	0.000	0.000
373	X	419	ILE	0	0.029	0.003	18.809	-0.030	-0.030	0.000	0.000	0.000	0.000
374	X	420	PRO	0	-0.038	-0.011	21.571	0.018	0.018	0.000	0.000	0.000	0.000
375	X	421	ALA	0	0.021	0.002	23.206	-0.013	-0.013	0.000	0.000	0.000	0.000
376	X	422	TRP	0	-0.028	-0.014	24.225	-0.006	-0.006	0.000	0.000	0.000	0.000
377	X	423	LEU	0	-0.012	0.016	24.465	-0.011	-0.011	0.000	0.000	0.000	0.000
378	X	424	SER	0	-0.025	-0.020	24.505	0.003	0.003	0.000	0.000	0.000	0.000
379	X	425	LEU	0	-0.022	0.000	22.624	-0.007	-0.007	0.000	0.000	0.000	0.000
380	X	426	PRO	0	0.006	-0.004	19.951	-0.003	-0.003	0.000	0.000	0.000	0.000
381	X	427	SER	0	0.047	0.020	17.421	-0.035	-0.035	0.000	0.000	0.000	0.000
382	X	428	THR	0	-0.029	-0.017	17.121	-0.039	-0.039	0.000	0.000	0.000	0.000
383	X	429	LYS	1	0.886	0.928	16.665	-0.006	-0.006	0.000	0.000	0.000	0.000
384	X	430	ARG	1	0.816	0.920	8.722	0.610	0.610	0.000	0.000	0.000	0.000
385	X	431	ILE	0	0.055	0.023	12.985	-0.047	-0.047	0.000	0.000	0.000	0.000
386	X	432	VAL	0	-0.006	-0.004	13.556	-0.003	-0.003	0.000	0.000	0.000	0.000
387	X	433	ASP	-1	-0.866	-0.930	12.326	0.062	0.062	0.000	0.000	0.000	0.000
388	X	434	LEU	0	-0.047	-0.031	7.961	0.094	0.094	0.000	0.000	0.000	0.000
389	X	435	VAL	0	-0.019	-0.010	9.310	0.047	0.047	0.000	0.000	0.000	0.000
390	X	436	ALA	0	0.019	-0.005	11.303	0.120	0.120	0.000	0.000	0.000	0.000
391	X	437	GLN	0	-0.042	-0.023	5.689	0.305	0.305	0.000	0.000	0.000	0.000
392	X	438	GLN	0	-0.054	-0.017	7.460	0.207	0.207	0.000	0.000	0.000	0.000
393	X	439	VAL	0	-0.015	0.010	8.333	0.073	0.073	0.000	0.000	0.000	0.000
394	X	440	VAL	0	-0.089	-0.033	7.449	0.066	0.066	0.000	0.000	0.000	0.000

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