FMO DATABASE

FMODB ID: LJ349

Calculation Name: 1OGM-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OGM

Chain ID: X

ChEMBL ID:

UniProt ID: P48845

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:

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	571
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12349509.370583
FMO2-HF: Nuclear repulsion	12130265.777464
FMO2-HF: Total energy	-219243.593119
FMO2-MP2: Total energy	-219882.796559

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:3:THR)

Summations of interaction energy for fragment #1(X:3:THR)

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.
-1.828	0.153	-0.021	-0.954	-1.006	0.003

Interaction energy analysis for fragmet #1(X:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.008

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	5	ALA	0	0.017	0.035	3.805	-0.041	1.940	-0.021	-0.954	-1.006	0.003
4	X	6	ASN	0	-0.028	-0.021	6.813	0.055	0.055	0.000	0.000	0.000	0.000
5	X	7	THR	0	-0.004	0.003	9.612	0.110	0.110	0.000	0.000	0.000	0.000
6	X	8	HIS	1	0.836	0.900	12.849	0.350	0.350	0.000	0.000	0.000	0.000
7	X	9	CYM	-1	-0.768	-0.807	16.472	-0.413	-0.413	0.000	0.000	0.000	0.000
8	X	10	GLY	0	0.008	0.011	19.306	0.016	0.016	0.000	0.000	0.000	0.000
9	X	11	ALA	0	-0.015	-0.012	22.847	-0.002	-0.002	0.000	0.000	0.000	0.000
10	X	12	ASP	-1	-0.838	-0.884	23.214	-0.196	-0.196	0.000	0.000	0.000	0.000
11	X	13	PHE	0	0.001	-0.027	17.930	0.011	0.011	0.000	0.000	0.000	0.000
12	X	14	CYS	0	-0.109	-0.118	19.539	-0.024	-0.024	0.000	0.000	0.000	0.000
13	X	15	THR	0	-0.023	-0.022	14.186	0.023	0.023	0.000	0.000	0.000	0.000
14	X	16	TRP	0	0.026	-0.009	13.812	-0.001	-0.001	0.000	0.000	0.000	0.000
15	X	17	TRP	0	0.034	-0.002	5.655	0.383	0.383	0.000	0.000	0.000	0.000
16	X	18	HIS	0	0.019	0.023	9.321	0.302	0.302	0.000	0.000	0.000	0.000
17	X	19	ASP	-1	-0.940	-0.964	6.264	-1.968	-1.968	0.000	0.000	0.000	0.000
18	X	20	SER	0	-0.016	-0.008	6.750	-0.116	-0.116	0.000	0.000	0.000	0.000
19	X	21	GLY	0	0.019	0.018	7.940	0.333	0.333	0.000	0.000	0.000	0.000
20	X	22	GLU	-1	-0.801	-0.892	8.494	-0.431	-0.431	0.000	0.000	0.000	0.000
21	X	23	ILE	0	0.009	0.009	9.480	0.068	0.068	0.000	0.000	0.000	0.000
22	X	24	ASN	0	0.013	-0.013	12.195	0.102	0.102	0.000	0.000	0.000	0.000
23	X	25	THR	0	0.018	0.014	15.829	-0.016	-0.016	0.000	0.000	0.000	0.000
24	X	26	GLN	0	-0.034	-0.012	18.991	0.022	0.022	0.000	0.000	0.000	0.000
25	X	27	THR	0	0.007	0.010	20.123	0.005	0.005	0.000	0.000	0.000	0.000
26	X	28	PRO	0	0.027	0.030	19.987	-0.024	-0.024	0.000	0.000	0.000	0.000
27	X	29	VAL	0	-0.026	0.001	15.259	0.011	0.011	0.000	0.000	0.000	0.000
28	X	30	GLN	0	-0.029	-0.021	14.811	0.045	0.045	0.000	0.000	0.000	0.000
29	X	31	PRO	0	0.021	-0.001	16.634	-0.045	-0.045	0.000	0.000	0.000	0.000
30	X	32	GLY	0	0.016	0.007	15.385	-0.005	-0.005	0.000	0.000	0.000	0.000
31	X	33	ASN	0	-0.026	-0.014	11.945	-0.158	-0.158	0.000	0.000	0.000	0.000
32	X	34	VAL	0	-0.016	-0.003	12.275	0.111	0.111	0.000	0.000	0.000	0.000
33	X	35	ARG	1	0.814	0.903	12.519	0.172	0.172	0.000	0.000	0.000	0.000
34	X	36	GLN	0	0.021	0.005	7.290	-0.207	-0.207	0.000	0.000	0.000	0.000
35	X	37	SER	0	-0.034	-0.018	12.422	0.108	0.108	0.000	0.000	0.000	0.000
36	X	38	HIS	1	0.802	0.873	12.312	0.101	0.101	0.000	0.000	0.000	0.000
37	X	39	LYS	1	0.834	0.924	14.143	0.055	0.055	0.000	0.000	0.000	0.000
38	X	40	TYR	0	-0.008	-0.006	14.878	0.070	0.070	0.000	0.000	0.000	0.000
39	X	41	SER	0	-0.013	0.002	11.035	-0.057	-0.057	0.000	0.000	0.000	0.000
40	X	42	VAL	0	0.022	-0.004	12.918	0.064	0.064	0.000	0.000	0.000	0.000
41	X	43	GLN	0	-0.037	-0.024	10.710	-0.036	-0.036	0.000	0.000	0.000	0.000
42	X	44	VAL	0	0.010	0.002	15.085	0.040	0.040	0.000	0.000	0.000	0.000
43	X	45	SER	0	0.000	0.012	17.380	-0.008	-0.008	0.000	0.000	0.000	0.000
44	X	46	LEU	0	0.035	0.024	19.799	0.004	0.004	0.000	0.000	0.000	0.000
45	X	47	ALA	0	0.013	0.008	23.148	0.019	0.019	0.000	0.000	0.000	0.000
46	X	48	GLY	0	-0.040	-0.025	25.080	0.003	0.003	0.000	0.000	0.000	0.000
47	X	49	THR	0	-0.086	-0.054	22.325	0.009	0.009	0.000	0.000	0.000	0.000
48	X	50	ASN	0	-0.049	-0.019	19.368	0.007	0.007	0.000	0.000	0.000	0.000
49	X	51	ASN	0	0.004	0.006	16.976	0.026	0.026	0.000	0.000	0.000	0.000
50	X	52	PHE	0	-0.018	-0.013	14.990	-0.039	-0.039	0.000	0.000	0.000	0.000
51	X	53	HIS	0	-0.038	-0.007	12.921	0.010	0.010	0.000	0.000	0.000	0.000
52	X	54	ASP	-1	-0.803	-0.892	8.668	-0.417	-0.417	0.000	0.000	0.000	0.000
53	X	55	SER	0	-0.001	-0.008	11.638	-0.076	-0.076	0.000	0.000	0.000	0.000
54	X	56	PHE	0	-0.005	0.001	9.041	0.065	0.065	0.000	0.000	0.000	0.000
55	X	57	VAL	0	-0.038	0.006	11.979	0.134	0.134	0.000	0.000	0.000	0.000
56	X	58	TYR	0	0.019	-0.004	13.278	-0.054	-0.054	0.000	0.000	0.000	0.000
57	X	59	GLU	-1	-0.759	-0.872	15.637	-0.159	-0.159	0.000	0.000	0.000	0.000
58	X	60	SER	0	-0.033	-0.019	17.570	-0.015	-0.015	0.000	0.000	0.000	0.000
59	X	61	ILE	0	0.007	-0.004	20.226	0.020	0.020	0.000	0.000	0.000	0.000
60	X	62	PRO	0	0.059	0.027	23.010	-0.005	-0.005	0.000	0.000	0.000	0.000
61	X	63	ARG	1	0.778	0.854	26.266	0.080	0.080	0.000	0.000	0.000	0.000
62	X	64	ASN	0	-0.006	-0.001	23.408	-0.003	-0.003	0.000	0.000	0.000	0.000
63	X	65	GLY	0	-0.012	0.005	22.655	-0.019	-0.019	0.000	0.000	0.000	0.000
64	X	66	ASN	0	0.035	0.002	23.642	0.007	0.007	0.000	0.000	0.000	0.000
65	X	67	GLY	0	0.044	0.032	26.623	0.013	0.013	0.000	0.000	0.000	0.000
66	X	68	ARG	1	0.805	0.886	29.119	0.054	0.054	0.000	0.000	0.000	0.000
67	X	69	ILE	0	-0.046	-0.012	29.146	0.006	0.006	0.000	0.000	0.000	0.000
68	X	70	TYR	0	0.017	0.004	33.156	-0.004	-0.004	0.000	0.000	0.000	0.000
69	X	71	ALA	0	0.030	0.002	34.002	-0.003	-0.003	0.000	0.000	0.000	0.000
70	X	72	PRO	0	0.017	0.012	29.390	0.001	0.001	0.000	0.000	0.000	0.000
71	X	73	THR	0	-0.040	-0.022	28.660	-0.009	-0.009	0.000	0.000	0.000	0.000
72	X	74	ASP	-1	-0.819	-0.880	30.504	-0.076	-0.076	0.000	0.000	0.000	0.000
73	X	75	PRO	0	-0.018	-0.017	28.277	-0.008	-0.008	0.000	0.000	0.000	0.000
74	X	76	PRO	0	0.024	0.028	24.265	0.003	0.003	0.000	0.000	0.000	0.000
75	X	77	ASN	0	-0.075	-0.051	25.265	0.009	0.009	0.000	0.000	0.000	0.000
76	X	78	SER	0	-0.015	-0.023	29.234	0.010	0.010	0.000	0.000	0.000	0.000
77	X	79	ASN	0	-0.080	-0.040	32.340	0.003	0.003	0.000	0.000	0.000	0.000
78	X	80	THR	0	0.008	-0.013	34.673	0.004	0.004	0.000	0.000	0.000	0.000
79	X	81	LEU	0	-0.042	-0.006	35.449	0.001	0.001	0.000	0.000	0.000	0.000
80	X	82	ASP	-1	-0.800	-0.880	37.587	-0.040	-0.040	0.000	0.000	0.000	0.000
81	X	83	SER	0	-0.064	-0.044	40.345	-0.001	-0.001	0.000	0.000	0.000	0.000
82	X	84	SER	0	-0.061	-0.050	41.398	0.000	0.000	0.000	0.000	0.000	0.000
83	X	85	VAL	0	-0.015	0.009	38.822	-0.001	-0.001	0.000	0.000	0.000	0.000
84	X	86	ASP	-1	-0.807	-0.894	38.438	-0.058	-0.058	0.000	0.000	0.000	0.000
85	X	87	ASP	-1	-0.772	-0.881	33.264	-0.081	-0.081	0.000	0.000	0.000	0.000
86	X	88	GLY	0	0.036	0.018	34.945	-0.008	-0.008	0.000	0.000	0.000	0.000
87	X	89	ILE	0	-0.085	-0.038	29.844	-0.002	-0.002	0.000	0.000	0.000	0.000
88	X	90	SER	0	0.049	0.019	33.728	0.005	0.005	0.000	0.000	0.000	0.000
89	X	91	ILE	0	0.012	0.010	33.310	0.000	0.000	0.000	0.000	0.000	0.000
90	X	92	GLU	-1	-0.746	-0.860	29.196	-0.064	-0.064	0.000	0.000	0.000	0.000
91	X	93	PRO	0	-0.005	-0.014	27.158	0.000	0.000	0.000	0.000	0.000	0.000
92	X	94	SER	0	-0.087	-0.044	27.279	0.005	0.005	0.000	0.000	0.000	0.000
93	X	95	ILE	0	-0.021	-0.006	28.488	0.008	0.008	0.000	0.000	0.000	0.000
94	X	96	GLY	0	0.005	0.011	24.960	0.004	0.004	0.000	0.000	0.000	0.000
95	X	97	LEU	0	-0.019	0.005	23.995	-0.010	-0.010	0.000	0.000	0.000	0.000
96	X	98	ASN	0	-0.105	-0.061	20.467	-0.029	-0.029	0.000	0.000	0.000	0.000
97	X	99	MET	0	-0.007	0.006	22.382	0.009	0.009	0.000	0.000	0.000	0.000
98	X	100	ALA	0	0.016	0.017	17.400	-0.031	-0.031	0.000	0.000	0.000	0.000
99	X	101	TRP	0	0.002	-0.005	18.159	0.029	0.029	0.000	0.000	0.000	0.000
100	X	102	SER	0	-0.004	-0.012	15.481	-0.052	-0.052	0.000	0.000	0.000	0.000
101	X	103	GLN	0	0.002	0.008	17.890	0.083	0.083	0.000	0.000	0.000	0.000
102	X	104	PHE	0	0.007	0.018	18.236	-0.043	-0.043	0.000	0.000	0.000	0.000
103	X	105	GLU	-1	-0.838	-0.913	20.163	-0.266	-0.266	0.000	0.000	0.000	0.000
104	X	106	TYR	0	-0.096	-0.079	22.752	-0.008	-0.008	0.000	0.000	0.000	0.000
105	X	107	SER	0	-0.032	-0.033	25.353	0.012	0.012	0.000	0.000	0.000	0.000
106	X	108	HIS	0	-0.021	-0.009	27.218	0.020	0.020	0.000	0.000	0.000	0.000
107	X	109	ASP	-1	-0.859	-0.919	27.100	-0.088	-0.088	0.000	0.000	0.000	0.000
108	X	110	VAL	0	-0.011	-0.007	22.704	-0.001	-0.001	0.000	0.000	0.000	0.000
109	X	111	ASP	-1	-0.797	-0.863	22.257	-0.027	-0.027	0.000	0.000	0.000	0.000
110	X	112	VAL	0	0.001	-0.009	19.333	-0.020	-0.020	0.000	0.000	0.000	0.000
111	X	113	LYS	1	0.845	0.906	15.864	-0.149	-0.149	0.000	0.000	0.000	0.000
112	X	114	ILE	0	0.000	-0.003	16.675	-0.030	-0.030	0.000	0.000	0.000	0.000
113	X	115	LEU	0	0.011	0.009	13.384	0.035	0.035	0.000	0.000	0.000	0.000
114	X	116	ALA	0	0.014	0.008	15.226	-0.054	-0.054	0.000	0.000	0.000	0.000
115	X	117	THR	0	-0.018	-0.023	10.772	0.048	0.048	0.000	0.000	0.000	0.000
116	X	118	ASP	-1	-0.855	-0.909	12.557	0.128	0.128	0.000	0.000	0.000	0.000
117	X	119	GLY	0	-0.026	-0.009	15.280	0.001	0.001	0.000	0.000	0.000	0.000
118	X	120	SER	0	-0.079	-0.055	17.336	-0.014	-0.014	0.000	0.000	0.000	0.000
119	X	121	SER	0	-0.022	-0.009	19.137	0.020	0.020	0.000	0.000	0.000	0.000
120	X	122	LEU	0	-0.005	-0.006	18.640	-0.016	-0.016	0.000	0.000	0.000	0.000
121	X	123	GLY	0	0.009	0.017	22.373	-0.016	-0.016	0.000	0.000	0.000	0.000
122	X	124	SER	0	-0.010	-0.014	24.974	0.003	0.003	0.000	0.000	0.000	0.000
123	X	125	PRO	0	0.055	-0.003	26.589	-0.008	-0.008	0.000	0.000	0.000	0.000
124	X	126	SER	0	-0.066	-0.022	28.168	-0.009	-0.009	0.000	0.000	0.000	0.000
125	X	127	ASP	-1	-0.852	-0.899	28.374	0.031	0.031	0.000	0.000	0.000	0.000
126	X	128	VAL	0	-0.005	0.007	25.824	-0.004	-0.004	0.000	0.000	0.000	0.000
127	X	129	VAL	0	-0.026	-0.007	28.641	0.000	0.000	0.000	0.000	0.000	0.000
128	X	130	ILE	0	-0.013	-0.012	26.842	-0.006	-0.006	0.000	0.000	0.000	0.000
129	X	131	ARG	1	0.832	0.929	29.574	0.053	0.053	0.000	0.000	0.000	0.000
130	X	132	PRO	0	0.011	-0.022	30.024	-0.011	-0.011	0.000	0.000	0.000	0.000
131	X	133	VAL	0	0.005	-0.011	33.622	0.000	0.000	0.000	0.000	0.000	0.000
132	X	134	SER	0	-0.093	-0.047	35.517	0.003	0.003	0.000	0.000	0.000	0.000
133	X	135	ILE	0	-0.041	-0.010	33.089	0.001	0.001	0.000	0.000	0.000	0.000
134	X	136	SER	0	-0.002	0.004	33.320	0.001	0.001	0.000	0.000	0.000	0.000
135	X	137	TYR	0	0.023	-0.002	29.057	-0.007	-0.007	0.000	0.000	0.000	0.000
136	X	138	ALA	0	-0.024	-0.002	30.232	0.007	0.007	0.000	0.000	0.000	0.000
137	X	139	ILE	0	0.018	0.004	25.896	-0.006	-0.006	0.000	0.000	0.000	0.000
138	X	140	SER	0	-0.048	-0.018	25.869	0.010	0.010	0.000	0.000	0.000	0.000
139	X	141	GLN	0	-0.007	-0.027	22.644	-0.010	-0.010	0.000	0.000	0.000	0.000
140	X	142	SER	0	-0.051	-0.032	19.200	-0.010	-0.010	0.000	0.000	0.000	0.000
141	X	143	ASP	-1	-0.902	-0.966	21.473	0.142	0.142	0.000	0.000	0.000	0.000
142	X	144	ASP	-1	-0.831	-0.876	16.144	0.244	0.244	0.000	0.000	0.000	0.000
143	X	145	GLY	0	0.006	0.008	18.265	0.019	0.019	0.000	0.000	0.000	0.000
144	X	146	GLY	0	-0.011	-0.005	18.511	-0.019	-0.019	0.000	0.000	0.000	0.000
145	X	147	ILE	0	-0.012	-0.003	19.187	-0.008	-0.008	0.000	0.000	0.000	0.000
146	X	148	VAL	0	-0.006	-0.011	20.387	-0.015	-0.015	0.000	0.000	0.000	0.000
147	X	149	ILE	0	0.008	0.005	22.530	0.004	0.004	0.000	0.000	0.000	0.000
148	X	150	ARG	1	0.840	0.898	24.334	0.031	0.031	0.000	0.000	0.000	0.000
149	X	151	VAL	0	-0.015	-0.019	24.881	0.002	0.002	0.000	0.000	0.000	0.000
150	X	152	PRO	0	0.016	0.004	27.507	-0.007	-0.007	0.000	0.000	0.000	0.000
151	X	153	ALA	0	0.000	0.019	29.854	-0.010	-0.010	0.000	0.000	0.000	0.000
152	X	154	ASP	-1	-0.769	-0.879	30.779	-0.086	-0.086	0.000	0.000	0.000	0.000
153	X	155	ALA	0	-0.021	-0.005	31.663	-0.010	-0.010	0.000	0.000	0.000	0.000
154	X	156	ASN	0	-0.074	-0.044	33.390	-0.006	-0.006	0.000	0.000	0.000	0.000
155	X	157	GLY	0	-0.036	-0.002	29.409	-0.007	-0.007	0.000	0.000	0.000	0.000
156	X	158	ARG	1	0.809	0.887	27.845	0.107	0.107	0.000	0.000	0.000	0.000
157	X	159	LYS	1	0.831	0.911	26.834	0.144	0.144	0.000	0.000	0.000	0.000
158	X	160	PHE	0	0.004	0.010	24.519	0.012	0.012	0.000	0.000	0.000	0.000
159	X	161	SER	0	-0.018	-0.019	25.437	-0.020	-0.020	0.000	0.000	0.000	0.000
160	X	162	VAL	0	0.009	-0.004	23.177	0.013	0.013	0.000	0.000	0.000	0.000
161	X	163	GLU	-1	-0.765	-0.838	24.531	-0.069	-0.069	0.000	0.000	0.000	0.000
162	X	164	PHE	0	0.070	0.027	21.655	0.010	0.010	0.000	0.000	0.000	0.000
163	X	165	LYS	1	0.897	0.931	26.535	-0.016	-0.016	0.000	0.000	0.000	0.000
164	X	166	THR	0	-0.035	-0.026	26.036	-0.005	-0.005	0.000	0.000	0.000	0.000
165	X	167	ASP	-1	-0.756	-0.855	23.513	-0.023	-0.023	0.000	0.000	0.000	0.000
166	X	168	LEU	0	-0.064	-0.004	26.387	-0.010	-0.010	0.000	0.000	0.000	0.000
167	X	169	TYR	0	0.059	0.032	29.613	0.007	0.007	0.000	0.000	0.000	0.000
168	X	170	THR	0	-0.040	-0.031	31.245	-0.004	-0.004	0.000	0.000	0.000	0.000
169	X	171	PHE	0	0.023	0.011	31.185	0.002	0.002	0.000	0.000	0.000	0.000
170	X	172	LEU	0	-0.022	-0.003	36.209	0.001	0.001	0.000	0.000	0.000	0.000
171	X	173	SER	0	-0.013	-0.019	39.636	-0.001	-0.001	0.000	0.000	0.000	0.000
172	X	174	ASP	-1	-0.823	-0.912	42.170	-0.020	-0.020	0.000	0.000	0.000	0.000
173	X	175	GLY	0	-0.041	-0.021	44.826	0.001	0.001	0.000	0.000	0.000	0.000
174	X	176	ASN	0	-0.126	-0.059	45.541	-0.003	-0.003	0.000	0.000	0.000	0.000
175	X	177	GLU	-1	-0.906	-0.960	41.146	-0.028	-0.028	0.000	0.000	0.000	0.000
176	X	178	TYR	0	-0.039	-0.043	35.620	0.000	0.000	0.000	0.000	0.000	0.000
177	X	179	VAL	0	-0.005	0.003	39.354	0.001	0.001	0.000	0.000	0.000	0.000
178	X	180	THR	0	-0.004	-0.016	35.921	-0.001	-0.001	0.000	0.000	0.000	0.000
179	X	181	SER	0	-0.046	-0.024	38.095	0.004	0.004	0.000	0.000	0.000	0.000
180	X	182	GLY	0	0.011	0.013	40.898	-0.001	-0.001	0.000	0.000	0.000	0.000
181	X	183	GLY	0	0.044	0.017	42.941	-0.002	-0.002	0.000	0.000	0.000	0.000
182	X	184	SER	0	-0.062	-0.037	44.133	0.002	0.002	0.000	0.000	0.000	0.000
183	X	185	VAL	0	0.006	0.002	39.103	-0.002	-0.002	0.000	0.000	0.000	0.000
184	X	186	VAL	0	-0.038	-0.016	38.637	0.000	0.000	0.000	0.000	0.000	0.000
185	X	187	GLY	0	0.035	0.017	36.527	-0.004	-0.004	0.000	0.000	0.000	0.000
186	X	188	VAL	0	-0.049	-0.019	33.309	0.004	0.004	0.000	0.000	0.000	0.000
187	X	189	GLU	-1	-0.891	-0.952	29.942	-0.077	-0.077	0.000	0.000	0.000	0.000
188	X	190	PRO	0	-0.004	-0.001	25.445	0.006	0.006	0.000	0.000	0.000	0.000
189	X	191	THR	0	0.008	0.010	24.773	-0.007	-0.007	0.000	0.000	0.000	0.000
190	X	192	ASN	0	-0.056	-0.047	20.679	-0.025	-0.025	0.000	0.000	0.000	0.000
191	X	193	ALA	0	0.031	0.022	22.492	0.005	0.005	0.000	0.000	0.000	0.000
192	X	194	LEU	0	0.032	0.012	18.107	-0.023	-0.023	0.000	0.000	0.000	0.000
193	X	195	VAL	0	-0.026	-0.014	21.482	0.019	0.019	0.000	0.000	0.000	0.000
194	X	196	ILE	0	-0.002	-0.002	19.763	-0.035	-0.035	0.000	0.000	0.000	0.000
195	X	197	PHE	0	-0.027	-0.027	21.885	0.022	0.022	0.000	0.000	0.000	0.000
196	X	198	ALA	0	0.050	0.035	22.605	-0.028	-0.028	0.000	0.000	0.000	0.000
197	X	199	SER	0	0.000	-0.012	24.313	0.028	0.028	0.000	0.000	0.000	0.000
198	X	200	PRO	0	0.016	0.029	26.015	-0.010	-0.010	0.000	0.000	0.000	0.000
199	X	201	PHE	0	0.036	0.002	23.958	-0.006	-0.006	0.000	0.000	0.000	0.000
200	X	202	LEU	0	-0.031	-0.007	28.036	0.014	0.014	0.000	0.000	0.000	0.000
201	X	203	PRO	0	0.034	0.012	30.298	0.005	0.005	0.000	0.000	0.000	0.000
202	X	204	SER	0	0.042	0.012	33.408	-0.005	-0.005	0.000	0.000	0.000	0.000
203	X	205	GLY	0	-0.021	-0.009	34.514	-0.003	-0.003	0.000	0.000	0.000	0.000
204	X	206	MET	0	-0.016	-0.010	32.911	0.002	0.002	0.000	0.000	0.000	0.000
205	X	207	ILE	0	0.019	0.032	28.599	-0.013	-0.013	0.000	0.000	0.000	0.000
206	X	208	PRO	0	0.006	0.019	30.367	0.011	0.011	0.000	0.000	0.000	0.000
207	X	209	HIS	0	-0.038	-0.027	32.066	-0.002	-0.002	0.000	0.000	0.000	0.000
208	X	210	MET	0	-0.019	0.005	27.615	0.005	0.005	0.000	0.000	0.000	0.000
209	X	211	THR	0	-0.004	-0.005	32.590	0.001	0.001	0.000	0.000	0.000	0.000
210	X	212	PRO	0	0.065	0.007	32.277	-0.003	-0.003	0.000	0.000	0.000	0.000
211	X	213	ASP	-1	-0.905	-0.940	33.641	-0.127	-0.127	0.000	0.000	0.000	0.000
212	X	214	ASN	0	-0.023	-0.002	34.988	-0.005	-0.005	0.000	0.000	0.000	0.000
213	X	215	THR	0	0.035	-0.003	29.901	-0.002	-0.002	0.000	0.000	0.000	0.000
214	X	216	GLN	0	-0.078	-0.027	29.505	0.008	0.008	0.000	0.000	0.000	0.000
215	X	217	THR	0	-0.007	-0.015	24.796	-0.008	-0.008	0.000	0.000	0.000	0.000
216	X	218	MET	0	-0.019	0.008	24.198	0.013	0.013	0.000	0.000	0.000	0.000
217	X	219	THR	0	-0.014	-0.013	20.970	-0.017	-0.017	0.000	0.000	0.000	0.000
218	X	220	PRO	0	-0.021	-0.008	17.019	0.017	0.017	0.000	0.000	0.000	0.000
219	X	221	GLY	0	0.023	0.014	18.705	0.004	0.004	0.000	0.000	0.000	0.000
220	X	222	PRO	0	-0.065	-0.028	19.544	0.005	0.005	0.000	0.000	0.000	0.000
221	X	223	ILE	0	0.000	-0.004	22.537	0.007	0.007	0.000	0.000	0.000	0.000
222	X	224	ASN	0	-0.080	-0.054	25.566	0.018	0.018	0.000	0.000	0.000	0.000
223	X	225	ASN	0	0.004	-0.024	28.659	-0.009	-0.009	0.000	0.000	0.000	0.000
224	X	226	GLY	0	0.002	0.005	32.153	0.005	0.005	0.000	0.000	0.000	0.000
225	X	227	ASP	-1	-0.802	-0.888	27.561	-0.200	-0.200	0.000	0.000	0.000	0.000
226	X	228	TRP	0	-0.026	-0.026	29.880	-0.011	-0.011	0.000	0.000	0.000	0.000
227	X	229	GLY	0	-0.019	0.000	30.832	0.001	0.001	0.000	0.000	0.000	0.000
228	X	230	ALA	0	-0.020	-0.031	33.984	0.004	0.004	0.000	0.000	0.000	0.000
229	X	231	LYS	1	0.870	0.953	33.506	0.168	0.168	0.000	0.000	0.000	0.000
230	X	232	SER	0	0.034	0.024	36.181	0.000	0.000	0.000	0.000	0.000	0.000
231	X	233	ILE	0	-0.016	-0.001	30.968	0.001	0.001	0.000	0.000	0.000	0.000
232	X	234	LEU	0	-0.020	0.003	28.658	0.000	0.000	0.000	0.000	0.000	0.000
233	X	235	TYR	0	0.013	-0.010	23.678	-0.008	-0.008	0.000	0.000	0.000	0.000
234	X	236	PHE	0	0.022	0.009	22.457	0.003	0.003	0.000	0.000	0.000	0.000
235	X	237	PRO	0	0.041	0.022	20.514	-0.007	-0.007	0.000	0.000	0.000	0.000
236	X	238	PRO	0	0.013	0.018	16.390	-0.003	-0.003	0.000	0.000	0.000	0.000
237	X	239	GLY	0	0.032	0.015	14.906	-0.011	-0.011	0.000	0.000	0.000	0.000
238	X	240	VAL	0	-0.013	-0.004	13.648	0.043	0.043	0.000	0.000	0.000	0.000
239	X	241	TYR	0	-0.014	-0.028	16.637	0.037	0.037	0.000	0.000	0.000	0.000
240	X	242	TRP	0	0.002	-0.002	17.393	-0.007	-0.007	0.000	0.000	0.000	0.000
241	X	243	MET	0	-0.017	0.014	22.254	0.008	0.008	0.000	0.000	0.000	0.000
242	X	244	ASN	0	0.015	0.008	24.021	-0.009	-0.009	0.000	0.000	0.000	0.000
243	X	245	GLN	0	0.045	0.011	26.076	0.011	0.011	0.000	0.000	0.000	0.000
244	X	246	ASP	-1	-0.712	-0.826	29.848	-0.112	-0.112	0.000	0.000	0.000	0.000
245	X	247	GLN	0	0.008	-0.006	32.982	-0.001	-0.001	0.000	0.000	0.000	0.000
246	X	248	SER	0	-0.060	-0.024	35.893	0.005	0.005	0.000	0.000	0.000	0.000
247	X	249	GLY	0	-0.022	0.002	33.673	0.003	0.003	0.000	0.000	0.000	0.000
248	X	250	ASN	0	-0.107	-0.056	33.078	0.002	0.002	0.000	0.000	0.000	0.000
249	X	251	SER	0	0.024	-0.003	27.745	-0.007	-0.007	0.000	0.000	0.000	0.000
250	X	252	GLY	0	-0.016	0.005	25.695	0.010	0.010	0.000	0.000	0.000	0.000
251	X	253	LYS	1	0.846	0.923	26.775	0.114	0.114	0.000	0.000	0.000	0.000
252	X	254	LEU	0	0.040	0.024	22.078	-0.010	-0.010	0.000	0.000	0.000	0.000
253	X	255	GLY	0	0.020	0.012	26.281	0.013	0.013	0.000	0.000	0.000	0.000
254	X	256	SER	0	-0.004	-0.016	28.347	0.015	0.015	0.000	0.000	0.000	0.000
255	X	257	ASN	0	0.018	-0.010	30.627	0.014	0.014	0.000	0.000	0.000	0.000
256	X	258	HIS	0	-0.016	0.019	30.472	-0.012	-0.012	0.000	0.000	0.000	0.000
257	X	259	ILE	0	0.013	0.008	27.587	0.005	0.005	0.000	0.000	0.000	0.000
258	X	260	ARG	1	0.882	0.963	32.081	0.124	0.124	0.000	0.000	0.000	0.000
259	X	261	LEU	0	-0.013	0.004	32.419	0.000	0.000	0.000	0.000	0.000	0.000
260	X	262	ASN	0	0.066	0.028	36.016	0.010	0.010	0.000	0.000	0.000	0.000
261	X	263	SER	0	0.050	0.015	38.739	-0.002	-0.002	0.000	0.000	0.000	0.000
262	X	264	ASN	0	-0.076	-0.051	39.449	0.006	0.006	0.000	0.000	0.000	0.000
263	X	265	THR	0	-0.067	-0.034	33.870	0.000	0.000	0.000	0.000	0.000	0.000
264	X	266	TYR	0	-0.010	-0.008	37.188	0.000	0.000	0.000	0.000	0.000	0.000
265	X	267	TRP	0	-0.027	-0.018	31.905	0.006	0.006	0.000	0.000	0.000	0.000
266	X	268	VAL	0	0.022	0.023	28.578	-0.004	-0.004	0.000	0.000	0.000	0.000
267	X	269	TYR	0	-0.036	-0.025	26.639	0.002	0.002	0.000	0.000	0.000	0.000
268	X	270	LEU	0	-0.005	-0.007	23.687	-0.013	-0.013	0.000	0.000	0.000	0.000
269	X	271	ALA	0	0.021	0.009	21.019	0.010	0.010	0.000	0.000	0.000	0.000
270	X	272	PRO	0	0.055	0.025	19.660	-0.012	-0.012	0.000	0.000	0.000	0.000
271	X	273	GLY	0	0.051	0.023	16.376	-0.033	-0.033	0.000	0.000	0.000	0.000
272	X	274	ALA	0	-0.075	-0.016	16.313	-0.062	-0.062	0.000	0.000	0.000	0.000
273	X	275	TYR	0	-0.046	-0.056	16.939	0.020	0.020	0.000	0.000	0.000	0.000
274	X	276	VAL	0	-0.004	-0.004	18.854	-0.013	-0.013	0.000	0.000	0.000	0.000
275	X	277	LYS	1	0.806	0.917	16.979	0.446	0.446	0.000	0.000	0.000	0.000
276	X	278	GLY	0	0.016	-0.009	22.885	0.009	0.009	0.000	0.000	0.000	0.000
277	X	279	ALA	0	0.017	0.014	26.609	0.000	0.000	0.000	0.000	0.000	0.000
278	X	280	ILE	0	0.002	-0.001	28.659	0.000	0.000	0.000	0.000	0.000	0.000
279	X	281	GLU	-1	-0.804	-0.882	32.128	-0.107	-0.107	0.000	0.000	0.000	0.000
280	X	282	TYR	0	-0.010	-0.038	33.547	-0.003	-0.003	0.000	0.000	0.000	0.000
281	X	283	PHE	0	0.014	-0.004	37.809	0.007	0.007	0.000	0.000	0.000	0.000
282	X	284	THR	0	-0.033	-0.003	40.120	0.007	0.007	0.000	0.000	0.000	0.000
283	X	285	LYS	1	0.874	0.931	42.227	0.083	0.083	0.000	0.000	0.000	0.000
284	X	286	GLN	0	-0.007	0.018	41.889	0.006	0.006	0.000	0.000	0.000	0.000
285	X	287	ASN	0	0.056	0.018	41.802	-0.001	-0.001	0.000	0.000	0.000	0.000
286	X	288	PHE	0	-0.021	-0.004	37.299	-0.002	-0.002	0.000	0.000	0.000	0.000
287	X	289	TYR	0	0.005	0.000	34.458	0.005	0.005	0.000	0.000	0.000	0.000
288	X	290	ALA	0	-0.008	0.029	30.951	-0.005	-0.005	0.000	0.000	0.000	0.000
289	X	291	THR	0	0.002	-0.014	30.139	0.003	0.003	0.000	0.000	0.000	0.000
290	X	292	GLY	0	0.043	0.019	26.351	-0.011	-0.011	0.000	0.000	0.000	0.000
291	X	293	HIS	1	0.727	0.845	22.762	0.265	0.265	0.000	0.000	0.000	0.000
292	X	294	GLY	0	0.045	0.038	20.937	-0.033	-0.033	0.000	0.000	0.000	0.000
293	X	295	ILE	0	-0.059	-0.034	18.634	0.034	0.034	0.000	0.000	0.000	0.000
294	X	296	LEU	0	-0.046	0.000	22.237	-0.015	-0.015	0.000	0.000	0.000	0.000
295	X	297	SER	0	-0.034	-0.064	21.715	0.025	0.025	0.000	0.000	0.000	0.000
296	X	298	GLY	0	0.033	0.004	23.948	0.000	0.000	0.000	0.000	0.000	0.000
297	X	299	GLU	-1	-0.775	-0.850	19.606	-0.342	-0.342	0.000	0.000	0.000	0.000
298	X	300	ASN	0	-0.009	-0.022	22.270	0.004	0.004	0.000	0.000	0.000	0.000
299	X	301	TYR	0	-0.083	-0.045	25.418	0.009	0.009	0.000	0.000	0.000	0.000
300	X	302	VAL	0	0.005	0.026	29.108	-0.002	-0.002	0.000	0.000	0.000	0.000
301	X	303	TYR	0	0.038	0.013	31.431	-0.002	-0.002	0.000	0.000	0.000	0.000
302	X	304	GLN	0	0.028	0.001	33.780	0.008	0.008	0.000	0.000	0.000	0.000
303	X	305	ALA	0	-0.008	0.026	32.926	0.004	0.004	0.000	0.000	0.000	0.000
304	X	306	ASN	0	0.027	-0.001	35.048	-0.005	-0.005	0.000	0.000	0.000	0.000
305	X	307	ALA	0	-0.007	-0.005	36.428	0.000	0.000	0.000	0.000	0.000	0.000
306	X	308	GLY	0	-0.068	-0.033	37.683	0.000	0.000	0.000	0.000	0.000	0.000
307	X	309	ASP	-1	-0.912	-0.954	39.820	-0.070	-0.070	0.000	0.000	0.000	0.000
308	X	310	ASN	0	-0.078	-0.054	37.271	-0.002	-0.002	0.000	0.000	0.000	0.000
309	X	311	TYR	0	-0.035	-0.028	33.320	-0.004	-0.004	0.000	0.000	0.000	0.000
310	X	312	ILE	0	0.023	0.024	34.280	-0.005	-0.005	0.000	0.000	0.000	0.000
311	X	313	ALA	0	-0.007	0.008	35.650	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	314	VAL	0	-0.041	-0.015	37.326	0.006	0.006	0.000	0.000	0.000	0.000
313	X	315	LYS	1	0.869	0.937	40.764	0.069	0.069	0.000	0.000	0.000	0.000
314	X	316	SER	0	-0.009	-0.012	41.464	0.006	0.006	0.000	0.000	0.000	0.000
315	X	317	ASP	-1	-0.793	-0.907	42.150	-0.075	-0.075	0.000	0.000	0.000	0.000
316	X	318	SER	0	-0.040	-0.008	43.438	-0.004	-0.004	0.000	0.000	0.000	0.000
317	X	319	THR	0	-0.010	-0.014	41.438	-0.002	-0.002	0.000	0.000	0.000	0.000
318	X	320	SER	0	0.013	0.009	38.083	-0.002	-0.002	0.000	0.000	0.000	0.000
319	X	321	LEU	0	-0.062	-0.015	31.554	0.000	0.000	0.000	0.000	0.000	0.000
320	X	322	ARG	1	0.761	0.874	34.917	0.097	0.097	0.000	0.000	0.000	0.000
321	X	323	MET	0	-0.030	-0.012	27.695	-0.002	-0.002	0.000	0.000	0.000	0.000
322	X	324	TRP	0	0.014	-0.006	28.632	-0.012	-0.012	0.000	0.000	0.000	0.000
323	X	325	TRP	0	-0.007	0.008	34.231	0.006	0.006	0.000	0.000	0.000	0.000
324	X	326	HIS	0	0.017	0.001	37.453	-0.002	-0.002	0.000	0.000	0.000	0.000
325	X	327	ASN	0	0.032	0.011	40.561	0.008	0.008	0.000	0.000	0.000	0.000
326	X	328	ASN	0	-0.029	-0.013	43.576	0.008	0.008	0.000	0.000	0.000	0.000
327	X	329	LEU	0	0.041	0.043	43.353	0.000	0.000	0.000	0.000	0.000	0.000
328	X	330	GLY	0	-0.051	-0.039	46.306	0.004	0.004	0.000	0.000	0.000	0.000
329	X	331	GLY	0	-0.035	0.002	48.440	0.004	0.004	0.000	0.000	0.000	0.000
330	X	332	GLY	0	-0.022	-0.012	49.683	0.000	0.000	0.000	0.000	0.000	0.000
331	X	333	GLN	0	-0.035	-0.019	43.554	0.001	0.001	0.000	0.000	0.000	0.000
332	X	334	THR	0	-0.021	-0.021	41.605	0.003	0.003	0.000	0.000	0.000	0.000
333	X	335	TRP	0	-0.011	0.006	33.434	-0.001	-0.001	0.000	0.000	0.000	0.000
334	X	336	TYR	0	0.010	-0.006	36.914	0.005	0.005	0.000	0.000	0.000	0.000
335	X	337	CYS	0	-0.029	0.000	32.677	-0.012	-0.012	0.000	0.000	0.000	0.000
336	X	338	VAL	0	0.037	0.004	31.649	0.005	0.005	0.000	0.000	0.000	0.000
337	X	339	GLY	0	0.034	0.018	28.199	-0.010	-0.010	0.000	0.000	0.000	0.000
338	X	340	PRO	0	-0.003	0.003	26.172	-0.015	-0.015	0.000	0.000	0.000	0.000
339	X	341	THR	0	-0.010	-0.002	23.066	0.017	0.017	0.000	0.000	0.000	0.000
340	X	342	ILE	0	-0.018	0.000	24.950	-0.018	-0.018	0.000	0.000	0.000	0.000
341	X	343	ASN	0	0.056	0.013	21.247	0.027	0.027	0.000	0.000	0.000	0.000
342	X	344	ALA	0	0.008	0.020	24.479	0.000	0.000	0.000	0.000	0.000	0.000
343	X	345	PRO	0	-0.013	-0.004	26.309	0.000	0.000	0.000	0.000	0.000	0.000
344	X	346	PRO	0	0.004	0.002	29.747	0.006	0.006	0.000	0.000	0.000	0.000
345	X	347	PHE	0	0.004	-0.008	31.872	0.011	0.011	0.000	0.000	0.000	0.000
346	X	348	ASN	0	0.044	0.011	34.394	-0.005	-0.005	0.000	0.000	0.000	0.000
347	X	349	THR	0	-0.043	-0.042	32.294	-0.007	-0.007	0.000	0.000	0.000	0.000
348	X	350	MET	0	-0.119	-0.049	34.386	-0.007	-0.007	0.000	0.000	0.000	0.000
349	X	351	ASP	-1	-0.779	-0.866	36.963	-0.088	-0.088	0.000	0.000	0.000	0.000
350	X	352	PHE	0	-0.033	-0.045	37.118	-0.004	-0.004	0.000	0.000	0.000	0.000
351	X	353	ASN	0	0.005	-0.001	42.231	0.008	0.008	0.000	0.000	0.000	0.000
352	X	354	GLY	0	0.028	-0.004	45.486	-0.002	-0.002	0.000	0.000	0.000	0.000
353	X	355	ASN	0	-0.067	-0.049	48.459	0.006	0.006	0.000	0.000	0.000	0.000
354	X	356	SER	0	0.025	0.014	48.887	-0.003	-0.003	0.000	0.000	0.000	0.000
355	X	357	GLY	0	-0.027	0.002	49.923	0.000	0.000	0.000	0.000	0.000	0.000
356	X	358	ILE	0	-0.024	-0.009	42.549	-0.002	-0.002	0.000	0.000	0.000	0.000
357	X	359	SER	0	0.011	-0.012	44.816	0.002	0.002	0.000	0.000	0.000	0.000
358	X	360	SER	0	0.011	-0.018	39.297	-0.006	-0.006	0.000	0.000	0.000	0.000
359	X	361	GLN	0	-0.028	-0.002	39.545	0.005	0.005	0.000	0.000	0.000	0.000
360	X	362	ILE	0	0.006	0.002	34.510	-0.007	-0.007	0.000	0.000	0.000	0.000
361	X	363	SER	0	0.031	0.006	34.351	0.004	0.004	0.000	0.000	0.000	0.000
362	X	364	ASP	-1	-0.749	-0.859	28.137	-0.212	-0.212	0.000	0.000	0.000	0.000
363	X	365	TYR	0	0.022	0.023	29.220	-0.017	-0.017	0.000	0.000	0.000	0.000
364	X	366	LYS	1	0.771	0.878	25.216	0.237	0.237	0.000	0.000	0.000	0.000
365	X	367	GLN	0	-0.001	0.007	27.832	-0.012	-0.012	0.000	0.000	0.000	0.000
366	X	368	VAL	0	-0.010	-0.011	22.711	0.013	0.013	0.000	0.000	0.000	0.000
367	X	369	GLY	0	0.050	0.011	24.768	-0.008	-0.008	0.000	0.000	0.000	0.000
368	X	370	ALA	0	-0.021	-0.004	25.612	-0.001	-0.001	0.000	0.000	0.000	0.000
369	X	371	PHE	0	0.007	-0.016	24.707	0.013	0.013	0.000	0.000	0.000	0.000
370	X	372	PHE	0	-0.014	0.010	29.365	0.009	0.009	0.000	0.000	0.000	0.000
371	X	373	PHE	0	0.041	0.030	32.772	-0.002	-0.002	0.000	0.000	0.000	0.000
372	X	374	GLN	0	0.017	-0.006	35.768	-0.004	-0.004	0.000	0.000	0.000	0.000
373	X	375	THR	0	-0.034	-0.003	31.851	-0.003	-0.003	0.000	0.000	0.000	0.000
374	X	376	ASP	-1	-0.786	-0.869	34.654	-0.101	-0.101	0.000	0.000	0.000	0.000
375	X	377	GLY	0	0.033	0.030	35.266	-0.009	-0.009	0.000	0.000	0.000	0.000
376	X	378	PRO	0	-0.031	-0.022	34.913	0.003	0.003	0.000	0.000	0.000	0.000
377	X	379	GLU	-1	-0.792	-0.903	37.490	-0.077	-0.077	0.000	0.000	0.000	0.000
378	X	380	ILE	0	-0.046	-0.026	39.911	-0.004	-0.004	0.000	0.000	0.000	0.000
379	X	381	TYR	0	0.046	0.033	41.715	0.004	0.004	0.000	0.000	0.000	0.000
380	X	382	PRO	0	0.038	0.025	45.463	0.000	0.000	0.000	0.000	0.000	0.000
381	X	383	ASN	0	-0.070	-0.023	47.456	-0.001	-0.001	0.000	0.000	0.000	0.000
382	X	384	SER	0	0.013	0.011	42.318	-0.003	-0.003	0.000	0.000	0.000	0.000
383	X	385	VAL	0	-0.050	-0.017	41.226	0.004	0.004	0.000	0.000	0.000	0.000
384	X	386	VAL	0	0.007	0.002	37.092	-0.006	-0.006	0.000	0.000	0.000	0.000
385	X	387	HIS	0	-0.045	-0.051	36.091	0.006	0.006	0.000	0.000	0.000	0.000
386	X	388	ASP	-1	-0.750	-0.820	32.856	-0.118	-0.118	0.000	0.000	0.000	0.000
387	X	389	VAL	0	-0.013	-0.003	31.845	-0.012	-0.012	0.000	0.000	0.000	0.000
388	X	390	PHE	0	0.000	-0.012	27.508	0.007	0.007	0.000	0.000	0.000	0.000
389	X	391	TRP	0	-0.010	-0.013	29.564	-0.009	-0.009	0.000	0.000	0.000	0.000
390	X	392	HIS	0	0.029	0.021	28.174	0.001	0.001	0.000	0.000	0.000	0.000
391	X	393	VAL	0	0.008	-0.009	30.562	-0.007	-0.007	0.000	0.000	0.000	0.000
392	X	394	ASN	0	0.038	0.003	33.490	0.011	0.011	0.000	0.000	0.000	0.000
393	X	395	ASP	-1	-0.758	-0.881	35.329	-0.074	-0.074	0.000	0.000	0.000	0.000
394	X	396	ASP	-1	-0.798	-0.895	38.075	-0.072	-0.072	0.000	0.000	0.000	0.000
395	X	397	ALA	0	-0.016	-0.008	37.234	-0.006	-0.006	0.000	0.000	0.000	0.000
396	X	398	ILE	0	-0.032	-0.024	38.447	-0.005	-0.005	0.000	0.000	0.000	0.000
397	X	399	LYS	1	0.842	0.921	39.840	0.098	0.098	0.000	0.000	0.000	0.000
398	X	400	ILE	0	-0.015	-0.006	43.740	-0.001	-0.001	0.000	0.000	0.000	0.000
399	X	401	TYR	0	-0.007	-0.018	45.122	0.006	0.006	0.000	0.000	0.000	0.000
400	X	402	TYR	0	-0.027	-0.016	45.979	0.004	0.004	0.000	0.000	0.000	0.000
401	X	403	SER	0	0.020	0.003	49.481	0.000	0.000	0.000	0.000	0.000	0.000
402	X	404	GLY	0	-0.003	0.000	50.193	-0.003	-0.003	0.000	0.000	0.000	0.000
403	X	405	ALA	0	-0.013	0.020	45.214	-0.001	-0.001	0.000	0.000	0.000	0.000
404	X	406	SER	0	-0.004	-0.011	44.905	0.003	0.003	0.000	0.000	0.000	0.000
405	X	407	VAL	0	0.021	0.008	39.582	-0.005	-0.005	0.000	0.000	0.000	0.000
406	X	408	SER	0	-0.015	-0.017	40.100	0.006	0.006	0.000	0.000	0.000	0.000
407	X	409	ARG	1	0.851	0.890	36.282	0.089	0.089	0.000	0.000	0.000	0.000
408	X	410	ALA	0	-0.004	0.015	35.499	-0.008	-0.008	0.000	0.000	0.000	0.000
409	X	411	THR	0	0.000	-0.002	31.854	0.009	0.009	0.000	0.000	0.000	0.000
410	X	412	ILE	0	-0.022	-0.015	33.144	-0.008	-0.008	0.000	0.000	0.000	0.000
411	X	413	TRP	0	-0.016	-0.023	26.948	0.002	0.002	0.000	0.000	0.000	0.000
412	X	414	LYS	1	0.735	0.855	32.677	0.069	0.069	0.000	0.000	0.000	0.000
413	X	415	CYS	0	-0.031	-0.007	32.169	0.002	0.002	0.000	0.000	0.000	0.000
414	X	416	HIS	0	-0.076	-0.063	34.693	0.008	0.008	0.000	0.000	0.000	0.000
415	X	417	ASN	0	0.039	0.018	38.152	0.008	0.008	0.000	0.000	0.000	0.000
416	X	418	ASP	-1	-0.744	-0.868	39.747	-0.066	-0.066	0.000	0.000	0.000	0.000
417	X	419	PRO	0	-0.024	0.030	41.465	-0.001	-0.001	0.000	0.000	0.000	0.000
418	X	420	ILE	0	-0.042	-0.015	38.570	-0.006	-0.006	0.000	0.000	0.000	0.000
419	X	421	ILE	0	-0.012	-0.012	41.314	-0.004	-0.004	0.000	0.000	0.000	0.000
420	X	422	GLN	0	0.041	0.029	44.065	0.007	0.007	0.000	0.000	0.000	0.000
421	X	423	MET	0	-0.029	-0.029	45.918	-0.001	-0.001	0.000	0.000	0.000	0.000
422	X	424	GLY	0	-0.010	0.005	49.183	0.002	0.002	0.000	0.000	0.000	0.000
423	X	425	TRP	0	0.012	0.020	46.153	-0.001	-0.001	0.000	0.000	0.000	0.000
424	X	426	THR	0	-0.018	-0.032	51.623	0.002	0.002	0.000	0.000	0.000	0.000
425	X	427	SER	0	-0.010	-0.007	54.500	0.000	0.000	0.000	0.000	0.000	0.000
426	X	428	ARG	1	0.822	0.904	49.367	0.057	0.057	0.000	0.000	0.000	0.000
427	X	429	ASP	-1	-0.866	-0.943	55.634	-0.042	-0.042	0.000	0.000	0.000	0.000
428	X	430	ILE	0	-0.014	0.007	50.806	-0.002	-0.002	0.000	0.000	0.000	0.000
429	X	431	SER	0	-0.002	-0.009	54.274	0.002	0.002	0.000	0.000	0.000	0.000
430	X	432	GLY	0	0.029	-0.004	53.259	-0.002	-0.002	0.000	0.000	0.000	0.000
431	X	433	VAL	0	-0.005	0.021	47.445	-0.002	-0.002	0.000	0.000	0.000	0.000
432	X	434	THR	0	-0.044	-0.028	46.975	0.004	0.004	0.000	0.000	0.000	0.000
433	X	435	ILE	0	0.014	0.009	42.639	-0.004	-0.004	0.000	0.000	0.000	0.000
434	X	436	ASP	-1	-0.805	-0.860	43.440	-0.056	-0.056	0.000	0.000	0.000	0.000
435	X	437	THR	0	-0.033	-0.029	38.805	-0.005	-0.005	0.000	0.000	0.000	0.000
436	X	438	LEU	0	-0.020	0.006	38.578	-0.006	-0.006	0.000	0.000	0.000	0.000
437	X	439	ASN	0	0.012	0.003	35.940	0.009	0.009	0.000	0.000	0.000	0.000
438	X	440	VAL	0	0.026	0.009	36.137	-0.007	-0.007	0.000	0.000	0.000	0.000
439	X	441	ILE	0	0.008	0.001	30.369	0.005	0.005	0.000	0.000	0.000	0.000
440	X	442	HIS	1	0.812	0.893	30.313	0.070	0.070	0.000	0.000	0.000	0.000
441	X	443	THR	0	-0.015	-0.001	34.716	-0.003	-0.003	0.000	0.000	0.000	0.000
442	X	444	ARG	1	0.879	0.929	30.990	0.075	0.075	0.000	0.000	0.000	0.000
443	X	445	TYR	0	-0.002	-0.011	37.321	0.000	0.000	0.000	0.000	0.000	0.000
444	X	446	ILE	0	0.028	0.039	38.095	0.004	0.004	0.000	0.000	0.000	0.000
445	X	447	LYS	1	0.935	0.973	41.527	0.046	0.046	0.000	0.000	0.000	0.000
446	X	448	SER	0	-0.003	0.018	44.868	-0.003	-0.003	0.000	0.000	0.000	0.000
447	X	449	GLU	-1	-0.808	-0.916	45.220	-0.043	-0.043	0.000	0.000	0.000	0.000
448	X	450	THR	0	0.000	-0.016	48.499	-0.001	-0.001	0.000	0.000	0.000	0.000
449	X	451	VAL	0	-0.006	-0.010	49.423	-0.001	-0.001	0.000	0.000	0.000	0.000
450	X	452	VAL	0	0.060	0.036	44.527	-0.001	-0.001	0.000	0.000	0.000	0.000
451	X	453	PRO	0	-0.075	-0.027	46.006	0.001	0.001	0.000	0.000	0.000	0.000
452	X	454	SER	0	0.054	0.027	44.099	-0.002	-0.002	0.000	0.000	0.000	0.000
453	X	455	ALA	0	-0.034	-0.021	44.615	0.003	0.003	0.000	0.000	0.000	0.000
454	X	456	ILE	0	-0.022	-0.010	42.217	-0.004	-0.004	0.000	0.000	0.000	0.000
455	X	457	ILE	0	-0.004	-0.007	44.576	-0.004	-0.004	0.000	0.000	0.000	0.000
456	X	458	GLY	0	0.034	0.012	47.034	0.003	0.003	0.000	0.000	0.000	0.000
457	X	459	ALA	0	-0.050	-0.030	48.312	-0.002	-0.002	0.000	0.000	0.000	0.000
458	X	460	SER	0	0.091	0.052	47.730	0.003	0.003	0.000	0.000	0.000	0.000
459	X	461	PRO	0	0.005	0.006	50.502	0.000	0.000	0.000	0.000	0.000	0.000
460	X	462	PHE	0	-0.004	-0.019	52.756	-0.002	-0.002	0.000	0.000	0.000	0.000
461	X	463	TYR	0	0.019	0.008	51.188	0.000	0.000	0.000	0.000	0.000	0.000
462	X	464	ALA	0	-0.010	0.009	52.862	0.000	0.000	0.000	0.000	0.000	0.000
463	X	465	SER	0	-0.004	-0.011	56.061	0.001	0.001	0.000	0.000	0.000	0.000
464	X	466	GLY	0	-0.010	-0.010	59.501	0.000	0.000	0.000	0.000	0.000	0.000
465	X	467	MET	0	-0.036	0.008	57.092	-0.001	-0.001	0.000	0.000	0.000	0.000
466	X	468	SER	0	-0.032	-0.026	61.649	0.001	0.001	0.000	0.000	0.000	0.000
467	X	469	PRO	0	0.029	0.019	61.041	-0.001	-0.001	0.000	0.000	0.000	0.000
468	X	470	ASP	-1	-0.795	-0.871	61.395	-0.036	-0.036	0.000	0.000	0.000	0.000
469	X	471	SER	0	0.046	0.010	62.550	-0.001	-0.001	0.000	0.000	0.000	0.000
470	X	472	ARG	1	0.815	0.895	64.640	0.036	0.036	0.000	0.000	0.000	0.000
471	X	473	LYS	1	0.848	0.940	58.727	0.042	0.042	0.000	0.000	0.000	0.000
472	X	474	SER	0	-0.049	-0.027	59.507	0.002	0.002	0.000	0.000	0.000	0.000
473	X	475	ILE	0	0.057	0.036	52.831	-0.002	-0.002	0.000	0.000	0.000	0.000
474	X	476	SER	0	-0.077	-0.033	55.402	0.002	0.002	0.000	0.000	0.000	0.000
475	X	477	MET	0	0.014	-0.002	49.542	-0.003	-0.003	0.000	0.000	0.000	0.000
476	X	478	THR	0	-0.036	-0.015	50.184	0.004	0.004	0.000	0.000	0.000	0.000
477	X	479	VAL	0	0.024	0.015	45.965	-0.003	-0.003	0.000	0.000	0.000	0.000
478	X	480	SER	0	-0.062	-0.075	46.764	0.004	0.004	0.000	0.000	0.000	0.000
479	X	481	ASN	0	-0.044	-0.032	44.017	0.000	0.000	0.000	0.000	0.000	0.000
480	X	482	VAL	0	0.012	0.014	42.647	-0.004	-0.004	0.000	0.000	0.000	0.000
481	X	483	VAL	0	0.021	0.011	39.873	0.004	0.004	0.000	0.000	0.000	0.000
482	X	484	CYS	0	-0.065	-0.007	39.871	-0.008	-0.008	0.000	0.000	0.000	0.000
483	X	485	GLU	-1	-0.762	-0.878	35.099	-0.054	-0.054	0.000	0.000	0.000	0.000
484	X	486	GLY	0	-0.012	-0.010	38.243	-0.002	-0.002	0.000	0.000	0.000	0.000
485	X	487	LEU	0	0.002	-0.007	38.998	0.001	0.001	0.000	0.000	0.000	0.000
486	X	489	PRO	0	0.007	0.011	41.642	0.003	0.003	0.000	0.000	0.000	0.000
487	X	490	SER	0	0.017	0.017	44.673	0.000	0.000	0.000	0.000	0.000	0.000
488	X	491	LEU	0	-0.001	0.002	46.826	-0.003	-0.003	0.000	0.000	0.000	0.000
489	X	492	PHE	0	0.017	-0.010	48.415	-0.003	-0.003	0.000	0.000	0.000	0.000
490	X	493	ARG	1	0.807	0.903	48.641	0.038	0.038	0.000	0.000	0.000	0.000
491	X	494	ILE	0	0.003	0.010	50.729	-0.002	-0.002	0.000	0.000	0.000	0.000
492	X	495	THR	0	0.031	0.014	53.314	0.003	0.003	0.000	0.000	0.000	0.000
493	X	496	PRO	0	-0.022	-0.014	55.517	-0.002	-0.002	0.000	0.000	0.000	0.000
494	X	497	LEU	0	-0.001	0.022	54.382	0.001	0.001	0.000	0.000	0.000	0.000
495	X	498	GLN	0	0.012	0.012	55.341	-0.001	-0.001	0.000	0.000	0.000	0.000
496	X	499	ASN	0	-0.019	-0.007	59.472	0.001	0.001	0.000	0.000	0.000	0.000
497	X	500	TYR	0	0.041	0.024	53.313	-0.002	-0.002	0.000	0.000	0.000	0.000
498	X	501	LYS	1	0.942	0.959	58.390	0.041	0.041	0.000	0.000	0.000	0.000
499	X	502	ASN	0	-0.031	-0.027	58.276	-0.002	-0.002	0.000	0.000	0.000	0.000
500	X	503	PHE	0	0.048	0.039	50.957	-0.002	-0.002	0.000	0.000	0.000	0.000
501	X	504	VAL	0	-0.029	-0.010	53.279	0.002	0.002	0.000	0.000	0.000	0.000
502	X	505	VAL	0	0.028	0.021	49.636	-0.002	-0.002	0.000	0.000	0.000	0.000
503	X	506	LYS	1	0.934	0.966	50.414	0.047	0.047	0.000	0.000	0.000	0.000
504	X	507	ASN	0	-0.046	-0.025	47.969	-0.001	-0.001	0.000	0.000	0.000	0.000
505	X	508	VAL	0	0.032	0.027	46.202	-0.003	-0.003	0.000	0.000	0.000	0.000
506	X	509	ALA	0	0.006	0.000	44.388	0.003	0.003	0.000	0.000	0.000	0.000
507	X	510	PHE	0	0.068	0.022	43.801	-0.003	-0.003	0.000	0.000	0.000	0.000
508	X	511	PRO	0	-0.021	-0.016	41.073	0.003	0.003	0.000	0.000	0.000	0.000
509	X	512	ASP	-1	-0.834	-0.908	39.881	-0.028	-0.028	0.000	0.000	0.000	0.000
510	X	513	GLY	0	-0.023	-0.004	42.956	0.002	0.002	0.000	0.000	0.000	0.000
511	X	514	LEU	0	-0.031	-0.007	44.534	-0.002	-0.002	0.000	0.000	0.000	0.000
512	X	515	GLN	0	0.007	-0.012	41.980	0.004	0.004	0.000	0.000	0.000	0.000
513	X	516	THR	0	0.001	-0.003	46.459	0.000	0.000	0.000	0.000	0.000	0.000
514	X	517	ASN	0	-0.016	-0.004	45.177	0.002	0.002	0.000	0.000	0.000	0.000
515	X	518	SER	0	0.010	-0.010	49.191	-0.001	-0.001	0.000	0.000	0.000	0.000
516	X	519	ILE	0	-0.010	0.012	44.827	0.000	0.000	0.000	0.000	0.000	0.000
517	X	520	GLY	0	0.060	0.028	48.944	-0.001	-0.001	0.000	0.000	0.000	0.000
518	X	521	THR	0	-0.019	-0.023	44.196	0.000	0.000	0.000	0.000	0.000	0.000
519	X	522	GLY	0	0.000	0.011	47.589	-0.002	-0.002	0.000	0.000	0.000	0.000
520	X	523	GLU	-1	-0.851	-0.905	48.532	-0.025	-0.025	0.000	0.000	0.000	0.000
521	X	524	SER	0	-0.036	-0.025	51.366	-0.003	-0.003	0.000	0.000	0.000	0.000
522	X	525	ILE	0	0.000	-0.002	52.625	0.002	0.002	0.000	0.000	0.000	0.000
523	X	526	ILE	0	-0.019	-0.008	54.419	-0.002	-0.002	0.000	0.000	0.000	0.000
524	X	527	PRO	0	0.038	0.028	56.747	0.002	0.002	0.000	0.000	0.000	0.000
525	X	528	ALA	0	0.044	0.036	59.817	-0.001	-0.001	0.000	0.000	0.000	0.000
526	X	529	ALA	0	0.012	0.001	61.367	-0.001	-0.001	0.000	0.000	0.000	0.000
527	X	530	SER	0	-0.037	-0.022	63.525	0.000	0.000	0.000	0.000	0.000	0.000
528	X	531	GLY	0	-0.006	-0.001	66.783	-0.001	-0.001	0.000	0.000	0.000	0.000
529	X	532	LEU	0	-0.065	-0.018	61.129	-0.001	-0.001	0.000	0.000	0.000	0.000
530	X	533	THR	0	0.010	0.015	62.695	0.001	0.001	0.000	0.000	0.000	0.000
531	X	534	MET	0	-0.059	-0.029	57.773	-0.002	-0.002	0.000	0.000	0.000	0.000
532	X	535	GLY	0	0.033	0.015	60.783	0.001	0.001	0.000	0.000	0.000	0.000
533	X	536	LEU	0	-0.069	-0.032	55.141	-0.002	-0.002	0.000	0.000	0.000	0.000
534	X	537	ALA	0	0.001	-0.008	57.112	0.002	0.002	0.000	0.000	0.000	0.000
535	X	538	ILE	0	0.027	0.019	53.383	-0.002	-0.002	0.000	0.000	0.000	0.000
536	X	539	SER	0	-0.043	-0.037	54.084	0.002	0.002	0.000	0.000	0.000	0.000
537	X	540	ALA	0	-0.004	-0.007	51.868	-0.002	-0.002	0.000	0.000	0.000	0.000
538	X	541	TRP	0	0.057	0.045	49.484	-0.001	-0.001	0.000	0.000	0.000	0.000
539	X	542	THR	0	-0.035	-0.030	48.752	0.002	0.002	0.000	0.000	0.000	0.000
540	X	543	ILE	0	0.039	0.013	48.049	-0.002	-0.002	0.000	0.000	0.000	0.000
541	X	544	GLY	0	0.029	0.023	46.807	0.002	0.002	0.000	0.000	0.000	0.000
542	X	545	GLY	0	-0.039	-0.017	47.844	0.002	0.002	0.000	0.000	0.000	0.000
543	X	546	GLN	0	-0.034	-0.010	49.141	0.002	0.002	0.000	0.000	0.000	0.000
544	X	547	LYS	1	0.882	0.928	52.301	0.023	0.023	0.000	0.000	0.000	0.000
545	X	548	VAL	0	0.039	0.031	52.786	0.002	0.002	0.000	0.000	0.000	0.000
546	X	549	THR	0	-0.036	-0.036	55.548	-0.001	-0.001	0.000	0.000	0.000	0.000
547	X	550	MET	0	0.026	0.009	59.179	-0.001	-0.001	0.000	0.000	0.000	0.000
548	X	551	GLU	-1	-0.945	-0.972	61.930	-0.015	-0.015	0.000	0.000	0.000	0.000
549	X	552	ASN	0	-0.042	-0.011	57.140	0.000	0.000	0.000	0.000	0.000	0.000
550	X	553	PHE	0	0.052	0.029	57.254	-0.001	-0.001	0.000	0.000	0.000	0.000
551	X	554	GLN	0	0.044	0.023	57.358	-0.002	-0.002	0.000	0.000	0.000	0.000
552	X	555	ALA	0	0.050	0.021	57.141	0.000	0.000	0.000	0.000	0.000	0.000
553	X	556	ASN	0	-0.012	-0.013	56.689	-0.001	-0.001	0.000	0.000	0.000	0.000
554	X	557	SER	0	-0.036	-0.016	57.869	0.002	0.002	0.000	0.000	0.000	0.000
555	X	558	LEU	0	-0.016	-0.001	52.065	-0.001	-0.001	0.000	0.000	0.000	0.000
556	X	559	GLY	0	-0.018	-0.014	53.041	-0.001	-0.001	0.000	0.000	0.000	0.000
557	X	560	GLN	0	-0.028	-0.004	50.210	-0.002	-0.002	0.000	0.000	0.000	0.000
558	X	561	PHE	0	-0.018	-0.023	54.349	-0.002	-0.002	0.000	0.000	0.000	0.000
559	X	562	ASN	0	-0.073	-0.038	56.050	0.001	0.001	0.000	0.000	0.000	0.000
560	X	563	ILE	0	-0.034	-0.005	58.039	-0.001	-0.001	0.000	0.000	0.000	0.000
561	X	564	ASP	-1	-0.811	-0.887	59.424	-0.023	-0.023	0.000	0.000	0.000	0.000
562	X	565	GLY	0	0.025	-0.001	62.607	0.000	0.000	0.000	0.000	0.000	0.000
563	X	566	SER	0	-0.111	-0.090	65.538	0.000	0.000	0.000	0.000	0.000	0.000
564	X	567	TYR	0	-0.029	-0.033	61.131	0.000	0.000	0.000	0.000	0.000	0.000
565	X	568	TRP	0	-0.054	-0.022	64.260	-0.001	-0.001	0.000	0.000	0.000	0.000
566	X	569	GLY	0	-0.011	-0.009	66.047	0.000	0.000	0.000	0.000	0.000	0.000
567	X	570	GLU	-1	-0.853	-0.919	64.067	-0.029	-0.029	0.000	0.000	0.000	0.000
568	X	571	TRP	0	-0.008	0.002	60.019	-0.001	-0.001	0.000	0.000	0.000	0.000
569	X	572	GLN	0	-0.041	-0.030	60.404	0.002	0.002	0.000	0.000	0.000	0.000
570	X	573	ILE	0	0.018	0.013	56.557	-0.001	-0.001	0.000	0.000	0.000	0.000
571	X	574	SER	0	-0.008	0.003	57.152	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:3:THR)