FMO DATABASE

FMODB ID: J31G9

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	OptAll
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	-6498933.295523
FMO2-HF: Nuclear repulsion	6341618.513806
FMO2-HF: Total energy	-157314.781716
FMO2-MP2: Total energy	-157778.601132

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.
-18.115	-16.076	8.917	-4.714	-6.241	-0.043

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 : -0.011 / q_NPA : -0.019

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	-0.001	-0.011	3.708	-2.173	-0.399	-0.002	-0.718	-1.054	0.001
4	X	25	GLN	0	0.004	0.000	1.891	-16.185	-16.445	8.917	-3.863	-4.794	-0.044
5	X	26	ILE	0	-0.004	0.009	3.915	0.607	1.132	0.002	-0.133	-0.393	0.000
6	X	27	ASN	0	0.042	0.013	6.199	0.602	0.602	0.000	0.000	0.000	0.000
7	X	28	GLU	-1	-0.827	-0.884	6.539	-4.934	-4.934	0.000	0.000	0.000	0.000
8	X	29	GLU	-1	-0.839	-0.899	7.979	-2.091	-2.091	0.000	0.000	0.000	0.000
9	X	30	LEU	0	-0.020	-0.011	9.756	0.332	0.332	0.000	0.000	0.000	0.000
10	X	31	TYR	0	-0.058	-0.034	11.620	0.165	0.165	0.000	0.000	0.000	0.000
11	X	32	ARG	1	0.866	0.906	8.763	2.951	2.951	0.000	0.000	0.000	0.000
12	X	33	LEU	0	-0.055	-0.026	12.881	0.123	0.123	0.000	0.000	0.000	0.000
13	X	34	LEU	0	0.005	0.006	15.937	0.127	0.127	0.000	0.000	0.000	0.000
14	X	35	GLU	-1	-0.894	-0.921	17.446	-0.723	-0.723	0.000	0.000	0.000	0.000
15	X	36	ASP	-1	-0.854	-0.917	19.002	-0.575	-0.575	0.000	0.000	0.000	0.000
16	X	37	THR	0	0.017	-0.013	20.958	0.028	0.028	0.000	0.000	0.000	0.000
17	X	38	GLU	-1	-1.013	-0.988	23.805	-0.375	-0.375	0.000	0.000	0.000	0.000
18	X	39	ILE	0	-0.019	-0.014	21.404	0.042	0.042	0.000	0.000	0.000	0.000
19	X	40	LEU	0	0.007	0.019	19.857	0.046	0.046	0.000	0.000	0.000	0.000
20	X	41	ASN	0	0.029	-0.017	22.789	0.021	0.021	0.000	0.000	0.000	0.000
21	X	42	GLN	0	-0.010	0.030	26.348	0.022	0.022	0.000	0.000	0.000	0.000
22	X	43	GLU	-1	-0.702	-0.818	21.848	-0.491	-0.491	0.000	0.000	0.000	0.000
23	X	44	ILE	0	0.002	0.005	23.185	0.042	0.042	0.000	0.000	0.000	0.000
24	X	45	THR	0	-0.036	-0.052	26.759	0.033	0.033	0.000	0.000	0.000	0.000
25	X	46	GLU	-1	-0.835	-0.909	30.101	-0.193	-0.193	0.000	0.000	0.000	0.000
26	X	47	GLY	0	0.007	0.006	28.453	0.016	0.016	0.000	0.000	0.000	0.000
27	X	48	LEU	0	-0.065	-0.021	25.016	0.022	0.022	0.000	0.000	0.000	0.000
28	X	49	LEU	0	-0.053	-0.020	28.270	0.027	0.027	0.000	0.000	0.000	0.000
29	X	50	LYS	1	0.766	0.839	31.539	0.213	0.213	0.000	0.000	0.000	0.000
30	X	51	GLY	0	-0.018	0.016	32.271	0.010	0.010	0.000	0.000	0.000	0.000
31	X	52	PHE	0	-0.050	-0.033	31.826	0.003	0.003	0.000	0.000	0.000	0.000
32	X	53	GLU	-1	-0.870	-0.936	32.510	-0.103	-0.103	0.000	0.000	0.000	0.000
33	X	54	VAL	0	-0.076	-0.034	33.454	0.007	0.007	0.000	0.000	0.000	0.000
34	X	55	PRO	0	-0.050	-0.016	33.359	0.002	0.002	0.000	0.000	0.000	0.000
35	X	56	ASP	-1	-0.844	-0.941	35.475	-0.020	-0.020	0.000	0.000	0.000	0.000
36	X	57	ALA	0	-0.006	-0.015	38.466	0.008	0.008	0.000	0.000	0.000	0.000
37	X	58	GLY	0	-0.002	-0.006	41.007	-0.004	-0.004	0.000	0.000	0.000	0.000
38	X	59	VAL	0	-0.029	-0.021	43.709	0.006	0.006	0.000	0.000	0.000	0.000
39	X	60	ALA	0	-0.041	-0.028	43.902	-0.001	-0.001	0.000	0.000	0.000	0.000
40	X	61	ILE	0	0.008	0.035	38.596	0.005	0.005	0.000	0.000	0.000	0.000
41	X	62	GLN	0	-0.057	-0.030	37.155	0.001	0.001	0.000	0.000	0.000	0.000
42	X	63	LEU	0	0.013	0.023	34.205	0.006	0.006	0.000	0.000	0.000	0.000
43	X	64	SER	0	-0.020	-0.024	29.490	0.014	0.014	0.000	0.000	0.000	0.000
44	X	65	LYS	1	1.017	0.982	30.249	-0.080	-0.080	0.000	0.000	0.000	0.000
45	X	66	ARG	1	0.869	0.946	24.346	-0.052	-0.052	0.000	0.000	0.000	0.000
46	X	67	ASP	-1	-0.791	-0.872	27.398	0.001	0.001	0.000	0.000	0.000	0.000
47	X	68	VAL	0	-0.045	0.001	29.533	-0.015	-0.015	0.000	0.000	0.000	0.000
48	X	69	VAL	0	-0.043	-0.022	28.759	-0.011	-0.011	0.000	0.000	0.000	0.000
49	X	70	TYR	0	0.062	0.039	26.130	0.003	0.003	0.000	0.000	0.000	0.000
50	X	71	PRO	0	0.001	-0.004	25.877	-0.013	-0.013	0.000	0.000	0.000	0.000
51	X	72	ALA	0	0.030	0.017	26.660	-0.014	-0.014	0.000	0.000	0.000	0.000
52	X	73	ARG	1	0.832	0.896	23.674	-0.061	-0.061	0.000	0.000	0.000	0.000
53	X	74	ILE	0	0.049	0.025	21.421	0.001	0.001	0.000	0.000	0.000	0.000
54	X	75	LEU	0	-0.010	-0.007	21.899	-0.028	-0.028	0.000	0.000	0.000	0.000
55	X	76	ILE	0	-0.008	0.007	22.477	-0.015	-0.015	0.000	0.000	0.000	0.000
56	X	77	ILE	0	-0.017	0.013	17.103	0.007	0.007	0.000	0.000	0.000	0.000
57	X	78	VAL	0	0.013	0.004	18.673	-0.022	-0.022	0.000	0.000	0.000	0.000
58	X	79	LEU	0	0.008	0.015	20.005	-0.029	-0.029	0.000	0.000	0.000	0.000
59	X	80	SER	0	-0.035	-0.032	19.660	0.004	0.004	0.000	0.000	0.000	0.000
60	X	81	GLU	-1	-0.724	-0.859	14.022	-0.247	-0.247	0.000	0.000	0.000	0.000
61	X	82	MET	0	-0.021	-0.009	17.356	-0.018	-0.018	0.000	0.000	0.000	0.000
62	X	83	TRP	0	-0.003	-0.010	19.756	0.007	0.007	0.000	0.000	0.000	0.000
63	X	84	ARG	1	0.771	0.881	10.649	0.198	0.198	0.000	0.000	0.000	0.000
64	X	85	PHE	0	-0.060	-0.031	11.248	-0.038	-0.038	0.000	0.000	0.000	0.000
65	X	86	GLY	0	0.033	0.023	16.844	-0.028	-0.028	0.000	0.000	0.000	0.000
66	X	87	LEU	0	-0.003	0.018	17.766	0.004	0.004	0.000	0.000	0.000	0.000
67	X	88	THR	0	0.011	-0.004	21.617	0.005	0.005	0.000	0.000	0.000	0.000
68	X	89	LYS	1	0.892	0.935	25.129	0.152	0.152	0.000	0.000	0.000	0.000
69	X	90	GLN	0	-0.001	0.002	20.815	0.017	0.017	0.000	0.000	0.000	0.000
70	X	91	SER	0	0.009	-0.019	23.908	0.015	0.015	0.000	0.000	0.000	0.000
71	X	92	GLU	-1	-0.839	-0.918	25.564	-0.141	-0.141	0.000	0.000	0.000	0.000
72	X	93	SER	0	-0.010	-0.011	28.169	0.011	0.011	0.000	0.000	0.000	0.000
73	X	94	PHE	0	-0.023	-0.019	24.492	0.007	0.007	0.000	0.000	0.000	0.000
74	X	95	LEU	0	0.015	0.001	27.875	0.011	0.011	0.000	0.000	0.000	0.000
75	X	96	ALA	0	0.067	0.050	30.038	0.012	0.012	0.000	0.000	0.000	0.000
76	X	97	GLN	0	0.000	0.014	30.107	-0.005	-0.005	0.000	0.000	0.000	0.000
77	X	98	VAL	0	0.034	0.026	28.088	0.008	0.008	0.000	0.000	0.000	0.000
78	X	99	LEU	0	0.008	0.011	31.455	0.010	0.010	0.000	0.000	0.000	0.000
79	X	100	THR	0	-0.034	-0.026	34.566	0.012	0.012	0.000	0.000	0.000	0.000
80	X	101	THR	0	-0.069	-0.047	33.176	0.004	0.004	0.000	0.000	0.000	0.000
81	X	102	ILE	0	0.022	0.017	31.722	0.008	0.008	0.000	0.000	0.000	0.000
82	X	103	GLN	0	0.063	0.037	35.886	0.011	0.011	0.000	0.000	0.000	0.000
83	X	104	LYS	1	0.930	0.983	38.940	0.138	0.138	0.000	0.000	0.000	0.000
84	X	105	VAL	0	0.011	0.006	35.797	0.005	0.005	0.000	0.000	0.000	0.000
85	X	106	VAL	0	0.021	0.013	38.970	0.006	0.006	0.000	0.000	0.000	0.000
86	X	107	THR	0	-0.031	-0.037	41.359	0.008	0.008	0.000	0.000	0.000	0.000
87	X	108	GLN	0	-0.036	-0.017	40.035	0.001	0.001	0.000	0.000	0.000	0.000
88	X	109	LEU	0	0.014	0.031	40.499	0.001	0.001	0.000	0.000	0.000	0.000
89	X	110	LYS	1	0.879	0.932	44.265	0.092	0.092	0.000	0.000	0.000	0.000
90	X	111	GLY	0	0.023	0.016	46.392	-0.001	-0.001	0.000	0.000	0.000	0.000
91	X	112	ASN	0	0.021	-0.003	47.238	0.006	0.006	0.000	0.000	0.000	0.000
92	X	113	ASP	-1	-0.823	-0.909	42.380	-0.060	-0.060	0.000	0.000	0.000	0.000
93	X	114	LEU	0	-0.061	-0.013	43.088	-0.001	-0.001	0.000	0.000	0.000	0.000
94	X	115	ILE	0	0.031	0.012	44.113	0.001	0.001	0.000	0.000	0.000	0.000
95	X	116	PRO	0	0.051	0.020	40.862	0.002	0.002	0.000	0.000	0.000	0.000
96	X	117	SER	0	0.053	0.012	39.023	-0.001	-0.001	0.000	0.000	0.000	0.000
97	X	118	GLY	0	0.010	-0.005	39.023	-0.004	-0.004	0.000	0.000	0.000	0.000
98	X	119	VAL	0	-0.027	-0.006	39.962	0.002	0.002	0.000	0.000	0.000	0.000
99	X	120	PHE	0	0.037	0.030	32.032	0.007	0.007	0.000	0.000	0.000	0.000
100	X	121	TRP	0	0.009	0.004	31.867	0.003	0.003	0.000	0.000	0.000	0.000
101	X	122	LEU	0	-0.016	-0.007	36.195	0.001	0.001	0.000	0.000	0.000	0.000
102	X	123	ALA	0	0.010	0.009	35.204	0.005	0.005	0.000	0.000	0.000	0.000
103	X	124	ASN	0	0.021	-0.008	30.748	0.005	0.005	0.000	0.000	0.000	0.000
104	X	125	VAL	0	0.042	0.023	32.263	0.001	0.001	0.000	0.000	0.000	0.000
105	X	126	ARG	1	0.805	0.906	34.323	-0.020	-0.020	0.000	0.000	0.000	0.000
106	X	127	GLU	-1	-0.793	-0.865	29.379	0.051	0.051	0.000	0.000	0.000	0.000
107	X	128	LEU	0	-0.006	-0.005	28.039	0.008	0.008	0.000	0.000	0.000	0.000
108	X	129	TYR	0	-0.045	-0.041	30.700	0.008	0.008	0.000	0.000	0.000	0.000
109	X	130	SER	0	-0.047	-0.040	32.096	0.009	0.009	0.000	0.000	0.000	0.000
110	X	131	PHE	0	-0.004	0.003	23.705	0.011	0.011	0.000	0.000	0.000	0.000
111	X	132	VAL	0	0.031	0.017	28.820	0.008	0.008	0.000	0.000	0.000	0.000
112	X	133	VAL	0	0.017	0.008	30.376	0.006	0.006	0.000	0.000	0.000	0.000
113	X	134	PHE	0	-0.037	-0.014	24.985	0.006	0.006	0.000	0.000	0.000	0.000
114	X	135	ALA	0	0.006	0.013	26.783	0.016	0.016	0.000	0.000	0.000	0.000
115	X	136	LEU	0	0.035	0.013	27.919	0.009	0.009	0.000	0.000	0.000	0.000
116	X	137	ASN	0	-0.030	-0.016	30.970	0.000	0.000	0.000	0.000	0.000	0.000
117	X	138	SER	0	-0.019	-0.013	26.505	0.016	0.016	0.000	0.000	0.000	0.000
118	X	139	ILE	0	-0.016	0.002	26.346	0.012	0.012	0.000	0.000	0.000	0.000
119	X	140	LEU	0	-0.045	-0.007	28.417	-0.003	-0.003	0.000	0.000	0.000	0.000
120	X	141	THR	0	-0.083	-0.038	30.243	-0.001	-0.001	0.000	0.000	0.000	0.000
121	X	142	GLU	-1	-0.947	-0.976	25.753	0.219	0.219	0.000	0.000	0.000	0.000
122	X	143	GLU	-1	-0.956	-0.970	26.678	0.159	0.159	0.000	0.000	0.000	0.000
123	X	144	THR	0	-0.051	-0.037	20.344	0.029	0.029	0.000	0.000	0.000	0.000
124	X	145	PHE	0	-0.001	0.016	16.400	0.060	0.060	0.000	0.000	0.000	0.000
125	X	146	LYS	1	0.905	0.942	15.656	-0.408	-0.408	0.000	0.000	0.000	0.000
126	X	147	ASN	0	-0.010	-0.017	15.119	0.044	0.044	0.000	0.000	0.000	0.000
127	X	148	GLY	0	0.085	0.038	19.524	0.017	0.017	0.000	0.000	0.000	0.000
128	X	149	MET	0	-0.053	-0.027	22.009	-0.031	-0.031	0.000	0.000	0.000	0.000
129	X	150	THR	0	-0.023	0.006	24.440	0.019	0.019	0.000	0.000	0.000	0.000
130	X	151	ASP	-1	-0.810	-0.907	27.848	-0.001	-0.001	0.000	0.000	0.000	0.000
131	X	152	GLU	-1	-0.847	-0.912	30.985	-0.057	-0.057	0.000	0.000	0.000	0.000
132	X	153	GLU	-1	-0.922	-0.970	25.931	-0.141	-0.141	0.000	0.000	0.000	0.000
133	X	154	TYR	0	-0.056	-0.039	27.552	-0.010	-0.010	0.000	0.000	0.000	0.000
134	X	155	LYS	1	0.826	0.900	28.919	0.048	0.048	0.000	0.000	0.000	0.000
135	X	156	GLU	-1	-0.868	-0.935	30.099	-0.124	-0.124	0.000	0.000	0.000	0.000
136	X	157	TYR	0	-0.032	-0.014	24.454	0.003	0.003	0.000	0.000	0.000	0.000
137	X	158	VAL	0	0.044	0.014	28.838	0.002	0.002	0.000	0.000	0.000	0.000
138	X	159	SER	0	-0.034	0.002	31.537	0.005	0.005	0.000	0.000	0.000	0.000
139	X	160	LEU	0	0.007	0.013	27.837	0.001	0.001	0.000	0.000	0.000	0.000
140	X	161	VAL	0	-0.018	-0.019	27.807	-0.001	-0.001	0.000	0.000	0.000	0.000
141	X	162	THR	0	-0.038	-0.041	30.996	0.012	0.012	0.000	0.000	0.000	0.000
142	X	163	GLU	-1	-0.954	-0.973	34.670	-0.079	-0.079	0.000	0.000	0.000	0.000
143	X	164	LEU	0	0.005	0.000	29.426	-0.002	-0.002	0.000	0.000	0.000	0.000
144	X	165	LYS	1	0.823	0.891	33.645	0.008	0.008	0.000	0.000	0.000	0.000
145	X	166	ASP	-1	-0.855	-0.917	35.328	-0.022	-0.022	0.000	0.000	0.000	0.000
146	X	167	ASP	-1	-0.878	-0.943	35.446	-0.091	-0.091	0.000	0.000	0.000	0.000
147	X	168	PHE	0	-0.025	-0.027	30.710	-0.004	-0.004	0.000	0.000	0.000	0.000
148	X	169	GLU	-1	-0.866	-0.893	36.224	-0.003	-0.003	0.000	0.000	0.000	0.000
149	X	170	ALA	0	-0.002	0.001	39.508	0.002	0.002	0.000	0.000	0.000	0.000
150	X	171	LEU	0	-0.021	-0.005	35.431	0.000	0.000	0.000	0.000	0.000	0.000
151	X	172	SER	0	-0.047	-0.049	38.625	0.000	0.000	0.000	0.000	0.000	0.000
152	X	173	TYR	0	0.038	0.014	40.082	0.000	0.000	0.000	0.000	0.000	0.000
153	X	174	ASN	0	-0.012	-0.012	42.168	0.005	0.005	0.000	0.000	0.000	0.000
154	X	175	ILE	0	-0.015	-0.019	38.369	-0.001	-0.001	0.000	0.000	0.000	0.000
155	X	176	TYR	0	0.029	0.024	42.426	0.002	0.002	0.000	0.000	0.000	0.000
156	X	177	ASN	0	-0.026	-0.023	44.475	0.002	0.002	0.000	0.000	0.000	0.000
157	X	178	ILE	0	-0.042	-0.015	43.876	0.000	0.000	0.000	0.000	0.000	0.000
158	X	179	TRP	0	-0.021	-0.017	44.068	0.001	0.001	0.000	0.000	0.000	0.000
159	X	180	LEU	0	0.023	0.019	46.186	0.001	0.001	0.000	0.000	0.000	0.000
160	X	181	LYS	1	0.868	0.923	49.100	0.036	0.036	0.000	0.000	0.000	0.000
161	X	182	LYS	1	0.767	0.876	45.885	0.067	0.067	0.000	0.000	0.000	0.000
162	X	183	LEU	0	0.025	0.015	47.581	0.001	0.001	0.000	0.000	0.000	0.000
163	X	184	GLN	0	-0.007	-0.007	51.339	-0.001	-0.001	0.000	0.000	0.000	0.000
164	X	185	LYS	1	0.941	0.969	53.848	0.044	0.044	0.000	0.000	0.000	0.000
165	X	186	GLN	0	-0.030	-0.016	50.090	0.002	0.002	0.000	0.000	0.000	0.000
166	X	187	LEU	0	0.012	0.014	54.719	0.001	0.001	0.000	0.000	0.000	0.000
167	X	188	GLN	0	-0.004	0.013	57.085	0.001	0.001	0.000	0.000	0.000	0.000
168	X	189	LYS	1	0.903	0.962	57.385	0.043	0.043	0.000	0.000	0.000	0.000
169	X	190	LYS	1	0.811	0.902	54.977	0.031	0.031	0.000	0.000	0.000	0.000
170	X	191	ALA	0	0.042	0.012	59.712	0.002	0.002	0.000	0.000	0.000	0.000
171	X	192	ILE	0	0.055	0.029	61.396	0.002	0.002	0.000	0.000	0.000	0.000
172	X	193	ASN	0	0.010	0.004	63.871	0.001	0.001	0.000	0.000	0.000	0.000
173	X	194	ALA	0	0.034	0.026	62.210	0.001	0.001	0.000	0.000	0.000	0.000
174	X	195	VAL	0	0.030	0.011	63.257	0.002	0.002	0.000	0.000	0.000	0.000
175	X	196	VAL	0	-0.034	-0.008	65.912	0.001	0.001	0.000	0.000	0.000	0.000
176	X	197	ILE	0	-0.025	-0.013	68.222	0.001	0.001	0.000	0.000	0.000	0.000
177	X	198	SER	0	-0.013	-0.015	66.566	0.001	0.001	0.000	0.000	0.000	0.000
178	X	199	GLU	-1	-0.738	-0.829	68.662	-0.011	-0.011	0.000	0.000	0.000	0.000
179	X	200	SER	0	-0.005	-0.007	68.363	0.000	0.000	0.000	0.000	0.000	0.000
180	X	201	LEU	0	-0.061	-0.027	69.744	0.001	0.001	0.000	0.000	0.000	0.000
181	X	202	PRO	0	-0.001	-0.008	70.536	0.000	0.000	0.000	0.000	0.000	0.000
182	X	203	GLY	0	0.041	0.024	73.329	0.000	0.000	0.000	0.000	0.000	0.000
183	X	204	PHE	0	-0.011	0.005	76.386	0.000	0.000	0.000	0.000	0.000	0.000
184	X	205	SER	0	-0.079	-0.078	76.447	0.001	0.001	0.000	0.000	0.000	0.000
185	X	206	ALA	0	-0.061	-0.013	79.042	0.000	0.000	0.000	0.000	0.000	0.000
186	X	222	GLU	-1	-0.984	-0.995	63.233	-0.026	-0.026	0.000	0.000	0.000	0.000
187	X	223	TYR	0	-0.022	-0.026	58.500	-0.002	-0.002	0.000	0.000	0.000	0.000
188	X	224	THR	0	0.053	0.010	60.942	0.002	0.002	0.000	0.000	0.000	0.000
189	X	225	MET	0	0.038	0.007	61.066	-0.001	-0.001	0.000	0.000	0.000	0.000
190	X	226	ASP	-1	-0.757	-0.834	59.276	-0.007	-0.007	0.000	0.000	0.000	0.000
191	X	227	ASP	-1	-0.776	-0.839	56.822	-0.025	-0.025	0.000	0.000	0.000	0.000
192	X	228	ILE	0	-0.024	-0.007	55.793	-0.001	-0.001	0.000	0.000	0.000	0.000
193	X	229	LEU	0	0.027	0.006	55.790	0.001	0.001	0.000	0.000	0.000	0.000
194	X	230	THR	0	-0.029	-0.012	52.132	0.002	0.002	0.000	0.000	0.000	0.000
195	X	231	PHE	0	-0.022	-0.017	51.727	0.000	0.000	0.000	0.000	0.000	0.000
196	X	232	PHE	0	0.040	0.002	50.877	-0.001	-0.001	0.000	0.000	0.000	0.000
197	X	233	ASN	0	-0.023	-0.016	50.782	0.006	0.006	0.000	0.000	0.000	0.000
198	X	234	SER	0	0.017	0.023	46.640	0.001	0.001	0.000	0.000	0.000	0.000
199	X	235	ILE	0	-0.005	-0.003	46.189	0.000	0.000	0.000	0.000	0.000	0.000
200	X	236	TYR	0	0.020	0.015	45.712	0.002	0.002	0.000	0.000	0.000	0.000
201	X	237	TRP	0	0.027	0.002	44.849	0.006	0.006	0.000	0.000	0.000	0.000
202	X	238	CYS	0	-0.016	0.030	41.982	0.000	0.000	0.000	0.000	0.000	0.000
203	X	239	MET	0	0.012	0.002	40.902	0.003	0.003	0.000	0.000	0.000	0.000
204	X	240	LYS	1	0.949	0.985	40.884	-0.030	-0.030	0.000	0.000	0.000	0.000
205	X	241	SER	0	-0.031	-0.033	39.113	0.007	0.007	0.000	0.000	0.000	0.000
206	X	242	PHE	0	-0.013	-0.027	36.569	0.002	0.002	0.000	0.000	0.000	0.000
207	X	243	HIS	0	-0.079	-0.044	35.423	0.007	0.007	0.000	0.000	0.000	0.000
208	X	244	ILE	0	-0.034	-0.006	37.715	0.004	0.004	0.000	0.000	0.000	0.000
209	X	245	GLU	-1	-0.727	-0.845	38.744	0.032	0.032	0.000	0.000	0.000	0.000
210	X	246	ASN	0	0.018	-0.002	41.785	-0.008	-0.008	0.000	0.000	0.000	0.000
211	X	247	GLU	-1	-0.847	-0.936	44.695	0.034	0.034	0.000	0.000	0.000	0.000
212	X	248	VAL	0	-0.001	-0.002	42.489	-0.005	-0.005	0.000	0.000	0.000	0.000
213	X	249	PHE	0	-0.011	-0.009	45.845	-0.006	-0.006	0.000	0.000	0.000	0.000
214	X	250	HIS	0	-0.018	-0.007	47.596	-0.001	-0.001	0.000	0.000	0.000	0.000
215	X	251	ALA	0	0.022	0.031	48.663	-0.003	-0.003	0.000	0.000	0.000	0.000
216	X	252	VAL	0	0.010	0.013	46.734	-0.004	-0.004	0.000	0.000	0.000	0.000
217	X	253	VAL	0	-0.005	-0.008	50.076	-0.003	-0.003	0.000	0.000	0.000	0.000
218	X	254	THR	0	0.039	0.006	52.668	-0.001	-0.001	0.000	0.000	0.000	0.000
219	X	255	THR	0	-0.042	-0.018	52.721	-0.001	-0.001	0.000	0.000	0.000	0.000
220	X	256	LEU	0	-0.041	-0.027	51.042	-0.002	-0.002	0.000	0.000	0.000	0.000
221	X	257	LEU	0	-0.020	-0.007	55.445	-0.002	-0.002	0.000	0.000	0.000	0.000
222	X	258	ASN	0	0.043	-0.001	58.320	-0.001	-0.001	0.000	0.000	0.000	0.000
223	X	259	TYR	0	-0.077	-0.039	57.734	-0.002	-0.002	0.000	0.000	0.000	0.000
224	X	260	VAL	0	0.002	-0.009	58.631	-0.001	-0.001	0.000	0.000	0.000	0.000
225	X	261	ASP	-1	-0.752	-0.869	61.141	-0.006	-0.006	0.000	0.000	0.000	0.000
226	X	262	ALA	0	0.033	0.022	63.117	0.000	0.000	0.000	0.000	0.000	0.000
227	X	263	ILE	0	-0.047	-0.029	60.707	-0.001	-0.001	0.000	0.000	0.000	0.000
228	X	264	CYS	0	-0.059	-0.021	63.591	-0.001	-0.001	0.000	0.000	0.000	0.000
229	X	265	PHE	0	0.001	0.005	66.494	0.000	0.000	0.000	0.000	0.000	0.000
230	X	266	ASN	0	-0.002	-0.021	66.453	0.001	0.001	0.000	0.000	0.000	0.000
231	X	267	GLU	-1	-0.787	-0.887	67.623	-0.022	-0.022	0.000	0.000	0.000	0.000
232	X	268	LEU	0	-0.017	-0.013	70.164	0.000	0.000	0.000	0.000	0.000	0.000
233	X	269	ILE	0	-0.013	0.004	72.614	0.000	0.000	0.000	0.000	0.000	0.000
234	X	270	MET	0	-0.022	0.004	71.251	0.000	0.000	0.000	0.000	0.000	0.000
235	X	271	LYS	1	0.760	0.875	71.166	0.020	0.020	0.000	0.000	0.000	0.000
236	X	272	ARG	1	0.954	0.958	76.894	0.016	0.016	0.000	0.000	0.000	0.000
237	X	273	ASN	0	-0.044	-0.018	80.066	0.000	0.000	0.000	0.000	0.000	0.000
238	X	274	PHE	0	-0.006	0.004	73.122	0.000	0.000	0.000	0.000	0.000	0.000
239	X	275	LEU	0	0.020	0.014	75.635	0.001	0.001	0.000	0.000	0.000	0.000
240	X	276	SER	0	0.078	0.050	78.673	0.000	0.000	0.000	0.000	0.000	0.000
241	X	277	TRP	0	0.075	0.040	78.936	0.000	0.000	0.000	0.000	0.000	0.000
242	X	278	LYS	1	0.898	0.937	78.683	0.008	0.008	0.000	0.000	0.000	0.000
243	X	279	ARG	1	0.856	0.934	70.914	0.012	0.012	0.000	0.000	0.000	0.000
244	X	280	GLY	0	0.023	0.006	74.370	0.000	0.000	0.000	0.000	0.000	0.000
245	X	281	LEU	0	-0.006	0.007	74.239	0.001	0.001	0.000	0.000	0.000	0.000
246	X	282	GLN	0	0.013	-0.014	72.035	0.000	0.000	0.000	0.000	0.000	0.000
247	X	283	LEU	0	0.009	0.017	69.119	0.000	0.000	0.000	0.000	0.000	0.000
248	X	284	ASN	0	0.068	0.030	69.352	0.001	0.001	0.000	0.000	0.000	0.000
249	X	285	TYR	0	-0.030	-0.005	69.086	0.002	0.002	0.000	0.000	0.000	0.000
250	X	286	ASN	0	-0.037	-0.025	66.150	0.002	0.002	0.000	0.000	0.000	0.000
251	X	287	VAL	0	0.014	0.002	64.707	0.000	0.000	0.000	0.000	0.000	0.000
252	X	288	THR	0	0.017	-0.012	64.407	0.001	0.001	0.000	0.000	0.000	0.000
253	X	289	ARG	1	0.780	0.851	61.105	0.006	0.006	0.000	0.000	0.000	0.000
254	X	290	LEU	0	0.014	0.008	58.325	0.000	0.000	0.000	0.000	0.000	0.000
255	X	291	GLU	-1	-0.809	-0.873	59.872	0.008	0.008	0.000	0.000	0.000	0.000
256	X	292	GLU	-1	-0.795	-0.892	60.957	0.015	0.015	0.000	0.000	0.000	0.000
257	X	293	TRP	0	-0.050	-0.008	51.860	0.002	0.002	0.000	0.000	0.000	0.000
258	X	294	CYS	0	-0.026	-0.021	56.337	0.001	0.001	0.000	0.000	0.000	0.000
259	X	295	LYS	1	0.850	0.906	56.435	-0.013	-0.013	0.000	0.000	0.000	0.000
260	X	296	THR	0	-0.061	-0.049	56.021	0.002	0.002	0.000	0.000	0.000	0.000
261	X	297	HIS	1	0.792	0.897	50.952	-0.010	-0.010	0.000	0.000	0.000	0.000
262	X	298	GLY	0	0.061	0.037	52.163	0.001	0.001	0.000	0.000	0.000	0.000
263	X	299	LEU	0	-0.022	0.015	52.560	0.001	0.001	0.000	0.000	0.000	0.000
264	X	300	THR	0	0.001	-0.018	55.777	-0.001	-0.001	0.000	0.000	0.000	0.000
265	X	301	ASP	-1	-0.826	-0.915	55.578	0.013	0.013	0.000	0.000	0.000	0.000
266	X	302	GLY	0	0.038	0.013	58.502	-0.002	-0.002	0.000	0.000	0.000	0.000
267	X	303	THR	0	-0.044	-0.048	59.654	-0.001	-0.001	0.000	0.000	0.000	0.000
268	X	304	GLU	-1	-0.856	-0.920	62.641	0.004	0.004	0.000	0.000	0.000	0.000
269	X	305	CYS	0	-0.089	-0.035	59.255	-0.002	-0.002	0.000	0.000	0.000	0.000
270	X	306	LEU	0	0.000	0.003	61.303	-0.003	-0.003	0.000	0.000	0.000	0.000
271	X	307	GLN	0	0.025	0.021	64.314	-0.001	-0.001	0.000	0.000	0.000	0.000
272	X	308	HIS	1	0.833	0.910	66.551	0.004	0.004	0.000	0.000	0.000	0.000
273	X	309	LEU	0	-0.015	0.010	64.939	-0.001	-0.001	0.000	0.000	0.000	0.000
274	X	310	ILE	0	0.015	0.014	65.856	0.000	0.000	0.000	0.000	0.000	0.000
275	X	311	GLN	0	0.002	-0.010	69.850	-0.001	-0.001	0.000	0.000	0.000	0.000
276	X	312	THR	0	-0.008	-0.020	72.242	0.000	0.000	0.000	0.000	0.000	0.000
277	X	313	ALA	0	-0.012	-0.007	71.858	0.000	0.000	0.000	0.000	0.000	0.000
278	X	314	LYS	1	0.926	0.954	71.101	-0.002	-0.002	0.000	0.000	0.000	0.000
279	X	315	LEU	0	-0.006	0.012	76.080	0.000	0.000	0.000	0.000	0.000	0.000
280	X	316	LEU	0	-0.031	-0.010	75.477	0.000	0.000	0.000	0.000	0.000	0.000
281	X	317	GLN	0	-0.014	-0.017	75.846	0.000	0.000	0.000	0.000	0.000	0.000
282	X	318	VAL	0	-0.026	0.004	79.474	0.001	0.001	0.000	0.000	0.000	0.000
283	X	319	ARG	1	0.801	0.879	81.896	-0.004	-0.004	0.000	0.000	0.000	0.000
284	X	320	LYS	1	0.819	0.904	81.918	0.003	0.003	0.000	0.000	0.000	0.000
285	X	321	TYR	0	0.002	-0.015	86.973	0.000	0.000	0.000	0.000	0.000	0.000
286	X	322	THR	0	-0.016	-0.026	89.972	0.000	0.000	0.000	0.000	0.000	0.000
287	X	323	ILE	0	0.011	-0.011	89.566	0.000	0.000	0.000	0.000	0.000	0.000
288	X	324	GLU	-1	-0.795	-0.888	88.700	0.004	0.004	0.000	0.000	0.000	0.000
289	X	325	ASP	-1	-0.744	-0.824	86.184	0.002	0.002	0.000	0.000	0.000	0.000
290	X	326	ILE	0	-0.012	-0.007	84.668	0.000	0.000	0.000	0.000	0.000	0.000
291	X	327	ASP	-1	-0.788	-0.863	83.852	0.001	0.001	0.000	0.000	0.000	0.000
292	X	328	ILE	0	0.004	0.007	82.244	0.001	0.001	0.000	0.000	0.000	0.000
293	X	329	LEU	0	-0.025	-0.009	79.953	0.000	0.000	0.000	0.000	0.000	0.000
294	X	330	ARG	1	0.892	0.915	79.224	-0.001	-0.001	0.000	0.000	0.000	0.000
295	X	331	GLY	0	-0.011	0.017	78.558	0.000	0.000	0.000	0.000	0.000	0.000
296	X	332	ILE	0	-0.031	-0.024	75.770	0.001	0.001	0.000	0.000	0.000	0.000
297	X	333	CYS	0	-0.099	-0.050	74.782	0.000	0.000	0.000	0.000	0.000	0.000
298	X	334	TYR	0	0.007	-0.005	68.156	-0.001	-0.001	0.000	0.000	0.000	0.000
299	X	335	SER	0	0.003	0.015	69.075	0.000	0.000	0.000	0.000	0.000	0.000
300	X	336	LEU	0	-0.074	-0.036	71.618	-0.002	-0.002	0.000	0.000	0.000	0.000
301	X	337	THR	0	0.039	0.012	74.338	0.000	0.000	0.000	0.000	0.000	0.000
302	X	338	PRO	0	0.059	0.012	76.898	-0.001	-0.001	0.000	0.000	0.000	0.000
303	X	339	ALA	0	-0.003	-0.002	78.446	0.000	0.000	0.000	0.000	0.000	0.000
304	X	340	GLN	0	-0.004	0.004	72.210	0.000	0.000	0.000	0.000	0.000	0.000
305	X	341	LEU	0	0.052	0.024	77.645	0.000	0.000	0.000	0.000	0.000	0.000
306	X	342	GLN	0	0.038	0.017	79.956	-0.001	-0.001	0.000	0.000	0.000	0.000
307	X	343	LYS	1	0.869	0.966	78.870	0.010	0.010	0.000	0.000	0.000	0.000
308	X	344	LEU	0	0.025	0.005	75.405	0.000	0.000	0.000	0.000	0.000	0.000
309	X	345	ILE	0	0.000	0.002	79.680	0.000	0.000	0.000	0.000	0.000	0.000
310	X	346	SER	0	-0.079	-0.067	83.208	0.000	0.000	0.000	0.000	0.000	0.000
311	X	347	GLN	0	-0.071	-0.044	78.640	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	348	TYR	0	-0.080	-0.051	81.409	0.000	0.000	0.000	0.000	0.000	0.000
313	X	349	GLN	0	-0.052	-0.035	82.308	0.000	0.000	0.000	0.000	0.000	0.000
314	X	350	VAL	0	-0.040	-0.018	84.239	0.000	0.000	0.000	0.000	0.000	0.000
315	X	351	ALA	0	-0.009	0.002	85.153	-0.001	-0.001	0.000	0.000	0.000	0.000
316	X	352	ASP	-1	-0.877	-0.946	87.049	-0.008	-0.008	0.000	0.000	0.000	0.000
317	X	353	TYR	0	-0.079	-0.055	89.732	0.001	0.001	0.000	0.000	0.000	0.000
318	X	354	GLU	-1	-0.838	-0.864	85.902	-0.004	-0.004	0.000	0.000	0.000	0.000
319	X	355	SER	0	-0.019	-0.015	90.064	0.000	0.000	0.000	0.000	0.000	0.000
320	X	356	PRO	0	-0.012	-0.018	90.304	0.000	0.000	0.000	0.000	0.000	0.000
321	X	357	ILE	0	0.028	0.016	86.417	0.001	0.001	0.000	0.000	0.000	0.000
322	X	358	PRO	0	0.002	0.016	90.279	-0.001	-0.001	0.000	0.000	0.000	0.000
323	X	359	GLN	0	0.045	0.014	92.138	0.000	0.000	0.000	0.000	0.000	0.000
324	X	360	GLU	-1	-0.923	-0.976	93.757	-0.003	-0.003	0.000	0.000	0.000	0.000
325	X	361	ILE	0	0.032	0.019	88.254	0.000	0.000	0.000	0.000	0.000	0.000
326	X	362	LEU	0	-0.014	-0.001	87.856	0.000	0.000	0.000	0.000	0.000	0.000
327	X	363	ARG	1	0.934	0.969	89.319	0.004	0.004	0.000	0.000	0.000	0.000
328	X	364	TYR	0	-0.047	-0.040	88.249	0.000	0.000	0.000	0.000	0.000	0.000
329	X	365	VAL	0	0.025	0.012	84.124	0.000	0.000	0.000	0.000	0.000	0.000
330	X	366	ALA	0	-0.002	-0.004	86.050	0.000	0.000	0.000	0.000	0.000	0.000
331	X	367	ASP	-1	-0.856	-0.920	87.838	-0.005	-0.005	0.000	0.000	0.000	0.000
332	X	368	ILE	0	0.002	0.010	84.121	0.000	0.000	0.000	0.000	0.000	0.000
333	X	369	VAL	0	-0.020	-0.001	82.712	0.000	0.000	0.000	0.000	0.000	0.000
334	X	370	LYS	1	0.816	0.894	84.822	0.005	0.005	0.000	0.000	0.000	0.000
335	X	371	LYS	1	0.913	0.957	86.969	0.001	0.001	0.000	0.000	0.000	0.000
336	X	372	GLU	-1	-0.871	-0.952	80.458	-0.001	-0.001	0.000	0.000	0.000	0.000
337	X	373	ALA	0	-0.026	-0.013	83.080	0.000	0.000	0.000	0.000	0.000	0.000
338	X	374	ALA	0	-0.025	-0.002	84.101	0.000	0.000	0.000	0.000	0.000	0.000
339	X	375	LEU	0	-0.015	-0.005	83.989	0.000	0.000	0.000	0.000	0.000	0.000
340	X	376	SER	0	-0.047	-0.017	81.072	0.000	0.000	0.000	0.000	0.000	0.000
341	X	377	SER	0	-0.024	-0.005	82.113	0.000	0.000	0.000	0.000	0.000	0.000
342	X	378	SER	0	-0.025	-0.021	84.851	0.000	0.000	0.000	0.000	0.000	0.000
343	X	379	GLY	0	-0.028	-0.005	86.474	0.000	0.000	0.000	0.000	0.000	0.000
344	X	390	SER	0	0.062	0.030	72.584	0.000	0.000	0.000	0.000	0.000	0.000
345	X	391	ILE	0	-0.033	-0.027	74.820	0.001	0.001	0.000	0.000	0.000	0.000
346	X	392	PHE	0	-0.027	-0.013	70.120	0.001	0.001	0.000	0.000	0.000	0.000
347	X	393	ILE	0	0.024	0.015	65.770	0.001	0.001	0.000	0.000	0.000	0.000
348	X	394	THR	0	0.015	0.001	63.547	-0.001	-0.001	0.000	0.000	0.000	0.000
349	X	395	PRO	0	-0.012	-0.002	61.611	0.001	0.001	0.000	0.000	0.000	0.000
350	X	396	GLU	-1	-0.812	-0.894	57.511	-0.018	-0.018	0.000	0.000	0.000	0.000
351	X	397	THR	0	-0.075	-0.052	56.570	-0.002	-0.002	0.000	0.000	0.000	0.000
352	X	398	GLY	0	0.038	0.061	54.295	-0.003	-0.003	0.000	0.000	0.000	0.000
353	X	399	PRO	0	-0.023	-0.022	50.904	-0.001	-0.001	0.000	0.000	0.000	0.000
354	X	400	PHE	0	-0.019	-0.026	50.204	0.003	0.003	0.000	0.000	0.000	0.000
355	X	401	THR	0	0.014	0.003	48.407	-0.004	-0.004	0.000	0.000	0.000	0.000
356	X	402	ASP	-1	-0.757	-0.854	42.421	-0.013	-0.013	0.000	0.000	0.000	0.000
357	X	403	PRO	0	-0.002	0.013	45.065	0.004	0.004	0.000	0.000	0.000	0.000
358	X	404	PHE	0	0.013	-0.013	39.608	0.006	0.006	0.000	0.000	0.000	0.000
359	X	405	SER	0	-0.056	-0.038	41.471	0.005	0.005	0.000	0.000	0.000	0.000
360	X	406	LEU	0	-0.032	-0.009	43.103	0.003	0.003	0.000	0.000	0.000	0.000
361	X	407	ILE	0	-0.027	0.002	41.281	0.006	0.006	0.000	0.000	0.000	0.000
362	X	408	LYS	1	0.915	0.960	35.613	-0.090	-0.090	0.000	0.000	0.000	0.000
363	X	409	THR	0	0.057	0.034	34.758	0.002	0.002	0.000	0.000	0.000	0.000
364	X	410	ARG	1	0.753	0.849	33.159	-0.013	-0.013	0.000	0.000	0.000	0.000
365	X	411	LYN	0	0.006	0.014	29.253	-0.012	-0.012	0.000	0.000	0.000	0.000
366	X	412	PHE	0	0.010	-0.016	25.454	-0.011	-0.011	0.000	0.000	0.000	0.000
367	X	413	ASP	-1	-0.907	-0.941	26.530	0.202	0.202	0.000	0.000	0.000	0.000
368	X	414	GLN	0	-0.067	-0.031	19.260	0.015	0.015	0.000	0.000	0.000	0.000
369	X	415	VAL	0	-0.070	-0.050	21.911	0.007	0.007	0.000	0.000	0.000	0.000
370	X	416	GLU	-1	-0.876	-0.934	17.622	0.404	0.404	0.000	0.000	0.000	0.000
371	X	417	ALA	0	-0.003	0.006	15.590	-0.054	-0.054	0.000	0.000	0.000	0.000
372	X	418	TYR	0	-0.026	-0.035	17.689	-0.004	-0.004	0.000	0.000	0.000	0.000
373	X	419	ILE	0	0.030	0.004	19.120	-0.024	-0.024	0.000	0.000	0.000	0.000
374	X	420	PRO	0	-0.031	-0.006	21.757	0.002	0.002	0.000	0.000	0.000	0.000
375	X	421	ALA	0	0.013	-0.003	22.942	-0.025	-0.025	0.000	0.000	0.000	0.000
376	X	422	TRP	0	-0.003	0.004	23.937	-0.027	-0.027	0.000	0.000	0.000	0.000
377	X	423	LEU	0	-0.015	0.003	24.316	-0.011	-0.011	0.000	0.000	0.000	0.000
378	X	424	SER	0	-0.008	-0.004	23.859	-0.029	-0.029	0.000	0.000	0.000	0.000
379	X	425	LEU	0	-0.053	-0.016	22.873	-0.004	-0.004	0.000	0.000	0.000	0.000
380	X	426	PRO	0	0.014	0.002	19.924	-0.008	-0.008	0.000	0.000	0.000	0.000
381	X	427	SER	0	0.023	-0.012	17.516	-0.082	-0.082	0.000	0.000	0.000	0.000
382	X	428	THR	0	-0.033	-0.042	17.317	-0.023	-0.023	0.000	0.000	0.000	0.000
383	X	429	LYS	1	0.830	0.891	16.208	0.404	0.404	0.000	0.000	0.000	0.000
384	X	430	ARG	1	0.796	0.876	8.619	1.766	1.766	0.000	0.000	0.000	0.000
385	X	431	ILE	0	0.041	0.019	12.970	-0.069	-0.069	0.000	0.000	0.000	0.000
386	X	432	VAL	0	0.002	0.001	13.691	0.062	0.062	0.000	0.000	0.000	0.000
387	X	433	ASP	-1	-0.841	-0.903	12.173	-0.330	-0.330	0.000	0.000	0.000	0.000
388	X	434	LEU	0	-0.052	-0.026	8.875	0.102	0.102	0.000	0.000	0.000	0.000
389	X	435	VAL	0	-0.008	-0.006	9.460	0.239	0.239	0.000	0.000	0.000	0.000
390	X	436	ALA	0	0.011	-0.002	11.749	0.220	0.220	0.000	0.000	0.000	0.000
391	X	437	GLN	0	-0.039	-0.021	5.782	0.149	0.149	0.000	0.000	0.000	0.000
392	X	438	GLN	0	-0.049	-0.017	7.616	0.717	0.717	0.000	0.000	0.000	0.000
393	X	439	VAL	0	-0.015	0.017	8.493	0.204	0.204	0.000	0.000	0.000	0.000
394	X	440	VAL	0	-0.114	-0.055	7.912	0.637	0.637	0.000	0.000	0.000	0.000

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