FMO DATABASE

FMODB ID: 9GV92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-12388154.848314
FMO2-HF: Nuclear repulsion	12168911.267231
FMO2-HF: Total energy	-219243.581083
FMO2-MP2: Total energy	-219882.999673

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.
-1.969	-0.737	-0.009	-0.496	-0.727	0.002

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 : -0.030 / q_NPA : -0.029

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	0.034	0.044	3.879	-1.123	0.109	-0.009	-0.496	-0.727	0.002
4	X	6	ASN	0	-0.056	-0.041	5.992	1.081	1.081	0.000	0.000	0.000	0.000
5	X	7	THR	0	-0.012	0.007	9.247	0.199	0.199	0.000	0.000	0.000	0.000
6	X	8	HIS	1	0.840	0.909	12.104	0.522	0.522	0.000	0.000	0.000	0.000
7	X	9	CYM	-1	-0.756	-0.810	15.879	-0.361	-0.361	0.000	0.000	0.000	0.000
8	X	10	GLY	0	-0.009	-0.013	18.927	0.012	0.012	0.000	0.000	0.000	0.000
9	X	11	ALA	0	-0.014	-0.012	22.597	0.000	0.000	0.000	0.000	0.000	0.000
10	X	12	ASP	-1	-0.842	-0.882	22.537	-0.316	-0.316	0.000	0.000	0.000	0.000
11	X	13	PHE	0	0.003	-0.030	16.944	0.013	0.013	0.000	0.000	0.000	0.000
12	X	14	CYS	0	-0.109	-0.098	18.900	-0.025	-0.025	0.000	0.000	0.000	0.000
13	X	15	THR	0	0.004	-0.018	13.623	0.043	0.043	0.000	0.000	0.000	0.000
14	X	16	TRP	0	0.042	0.012	13.509	-0.012	-0.012	0.000	0.000	0.000	0.000
15	X	17	TRP	0	0.022	-0.010	5.888	-0.251	-0.251	0.000	0.000	0.000	0.000
16	X	18	HIS	0	0.011	0.022	9.384	0.185	0.185	0.000	0.000	0.000	0.000
17	X	19	ASP	-1	-0.898	-0.950	6.662	-0.136	-0.136	0.000	0.000	0.000	0.000
18	X	20	SER	0	-0.041	-0.018	7.022	0.280	0.280	0.000	0.000	0.000	0.000
19	X	21	GLY	0	0.021	0.017	8.102	-0.025	-0.025	0.000	0.000	0.000	0.000
20	X	22	GLU	-1	-0.781	-0.886	8.576	0.213	0.213	0.000	0.000	0.000	0.000
21	X	23	ILE	0	0.007	0.006	9.523	-0.038	-0.038	0.000	0.000	0.000	0.000
22	X	24	ASN	0	-0.003	-0.013	12.213	0.061	0.061	0.000	0.000	0.000	0.000
23	X	25	THR	0	0.034	0.020	15.830	-0.023	-0.023	0.000	0.000	0.000	0.000
24	X	26	GLN	0	-0.054	-0.027	19.168	0.008	0.008	0.000	0.000	0.000	0.000
25	X	27	THR	0	0.017	0.023	19.841	0.000	0.000	0.000	0.000	0.000	0.000
26	X	28	PRO	0	0.040	0.025	20.301	-0.016	-0.016	0.000	0.000	0.000	0.000
27	X	29	VAL	0	-0.028	0.001	15.480	0.015	0.015	0.000	0.000	0.000	0.000
28	X	30	GLN	0	-0.025	-0.019	15.196	0.008	0.008	0.000	0.000	0.000	0.000
29	X	31	PRO	0	0.004	-0.008	17.194	-0.025	-0.025	0.000	0.000	0.000	0.000
30	X	32	GLY	0	0.020	0.002	16.177	-0.027	-0.027	0.000	0.000	0.000	0.000
31	X	33	ASN	0	-0.034	-0.020	12.419	0.030	0.030	0.000	0.000	0.000	0.000
32	X	34	VAL	0	-0.021	-0.003	12.476	-0.012	-0.012	0.000	0.000	0.000	0.000
33	X	35	ARG	1	0.806	0.896	12.515	0.016	0.016	0.000	0.000	0.000	0.000
34	X	36	GLN	0	0.021	0.005	7.362	-0.046	-0.046	0.000	0.000	0.000	0.000
35	X	37	SER	0	-0.040	-0.041	12.627	0.081	0.081	0.000	0.000	0.000	0.000
36	X	38	HIS	1	0.785	0.864	12.399	0.090	0.090	0.000	0.000	0.000	0.000
37	X	39	LYS	1	0.797	0.915	14.286	0.157	0.157	0.000	0.000	0.000	0.000
38	X	40	TYR	0	0.004	-0.012	14.092	0.016	0.016	0.000	0.000	0.000	0.000
39	X	41	SER	0	-0.012	-0.002	10.056	-0.096	-0.096	0.000	0.000	0.000	0.000
40	X	42	VAL	0	0.019	-0.005	11.744	0.117	0.117	0.000	0.000	0.000	0.000
41	X	43	GLN	0	-0.040	-0.028	10.146	0.011	0.011	0.000	0.000	0.000	0.000
42	X	44	VAL	0	0.012	0.005	13.986	0.108	0.108	0.000	0.000	0.000	0.000
43	X	45	SER	0	0.019	0.022	16.590	-0.056	-0.056	0.000	0.000	0.000	0.000
44	X	46	LEU	0	0.021	0.018	19.136	0.036	0.036	0.000	0.000	0.000	0.000
45	X	47	ALA	0	0.019	0.015	22.686	-0.003	-0.003	0.000	0.000	0.000	0.000
46	X	48	GLY	0	-0.046	-0.022	24.527	0.013	0.013	0.000	0.000	0.000	0.000
47	X	49	THR	0	-0.101	-0.071	21.953	-0.005	-0.005	0.000	0.000	0.000	0.000
48	X	50	ASN	0	-0.021	-0.014	18.771	-0.013	-0.013	0.000	0.000	0.000	0.000
49	X	51	ASN	0	0.003	0.014	17.066	-0.062	-0.062	0.000	0.000	0.000	0.000
50	X	52	PHE	0	-0.036	-0.019	14.353	-0.003	-0.003	0.000	0.000	0.000	0.000
51	X	53	HIS	0	-0.031	-0.008	12.454	-0.075	-0.075	0.000	0.000	0.000	0.000
52	X	54	ASP	-1	-0.810	-0.893	7.786	-2.067	-2.067	0.000	0.000	0.000	0.000
53	X	55	SER	0	-0.001	-0.011	10.771	0.116	0.116	0.000	0.000	0.000	0.000
54	X	56	PHE	0	-0.006	0.004	9.089	-0.021	-0.021	0.000	0.000	0.000	0.000
55	X	57	VAL	0	-0.030	0.007	11.768	0.141	0.141	0.000	0.000	0.000	0.000
56	X	58	TYR	0	0.024	0.004	13.465	-0.007	-0.007	0.000	0.000	0.000	0.000
57	X	59	GLU	-1	-0.760	-0.851	15.747	-0.179	-0.179	0.000	0.000	0.000	0.000
58	X	60	SER	0	-0.040	-0.028	17.820	0.028	0.028	0.000	0.000	0.000	0.000
59	X	61	ILE	0	0.005	-0.004	20.504	-0.003	-0.003	0.000	0.000	0.000	0.000
60	X	62	PRO	0	0.054	0.023	23.284	0.006	0.006	0.000	0.000	0.000	0.000
61	X	63	ARG	1	0.774	0.847	26.257	0.025	0.025	0.000	0.000	0.000	0.000
62	X	64	ASN	0	0.019	0.016	23.888	0.002	0.002	0.000	0.000	0.000	0.000
63	X	65	GLY	0	-0.005	0.009	22.650	0.000	0.000	0.000	0.000	0.000	0.000
64	X	66	ASN	0	-0.013	-0.021	23.709	0.018	0.018	0.000	0.000	0.000	0.000
65	X	67	GLY	0	0.064	0.033	26.327	0.008	0.008	0.000	0.000	0.000	0.000
66	X	68	ARG	1	0.770	0.878	28.952	0.001	0.001	0.000	0.000	0.000	0.000
67	X	69	ILE	0	-0.060	-0.015	28.924	0.003	0.003	0.000	0.000	0.000	0.000
68	X	70	TYR	0	0.016	0.003	32.844	-0.006	-0.006	0.000	0.000	0.000	0.000
69	X	71	ALA	0	0.036	0.006	34.103	-0.004	-0.004	0.000	0.000	0.000	0.000
70	X	72	PRO	0	-0.007	0.003	29.566	0.003	0.003	0.000	0.000	0.000	0.000
71	X	73	THR	0	-0.027	-0.020	28.806	0.003	0.003	0.000	0.000	0.000	0.000
72	X	74	ASP	-1	-0.785	-0.862	30.611	0.027	0.027	0.000	0.000	0.000	0.000
73	X	75	PRO	0	-0.015	-0.018	28.694	0.002	0.002	0.000	0.000	0.000	0.000
74	X	76	PRO	0	0.037	0.031	24.592	-0.006	-0.006	0.000	0.000	0.000	0.000
75	X	77	ASN	0	-0.071	-0.054	25.562	-0.002	-0.002	0.000	0.000	0.000	0.000
76	X	78	SER	0	-0.056	-0.030	29.418	-0.001	-0.001	0.000	0.000	0.000	0.000
77	X	79	ASN	0	-0.041	-0.024	32.498	-0.003	-0.003	0.000	0.000	0.000	0.000
78	X	80	THR	0	-0.013	-0.024	34.721	-0.001	-0.001	0.000	0.000	0.000	0.000
79	X	81	LEU	0	-0.040	-0.007	35.288	-0.001	-0.001	0.000	0.000	0.000	0.000
80	X	82	ASP	-1	-0.768	-0.875	37.465	0.002	0.002	0.000	0.000	0.000	0.000
81	X	83	SER	0	-0.087	-0.050	40.607	-0.003	-0.003	0.000	0.000	0.000	0.000
82	X	84	SER	0	-0.058	-0.038	41.856	-0.002	-0.002	0.000	0.000	0.000	0.000
83	X	85	VAL	0	-0.018	-0.001	39.116	-0.002	-0.002	0.000	0.000	0.000	0.000
84	X	86	ASP	-1	-0.796	-0.895	38.117	-0.022	-0.022	0.000	0.000	0.000	0.000
85	X	87	ASP	-1	-0.775	-0.869	33.232	-0.020	-0.020	0.000	0.000	0.000	0.000
86	X	88	GLY	0	0.017	0.000	35.116	-0.005	-0.005	0.000	0.000	0.000	0.000
87	X	89	ILE	0	-0.052	-0.021	30.109	-0.005	-0.005	0.000	0.000	0.000	0.000
88	X	90	SER	0	0.029	0.011	34.024	0.005	0.005	0.000	0.000	0.000	0.000
89	X	91	ILE	0	0.013	0.018	33.214	0.003	0.003	0.000	0.000	0.000	0.000
90	X	92	GLU	-1	-0.741	-0.853	29.313	-0.041	-0.041	0.000	0.000	0.000	0.000
91	X	93	PRO	0	-0.009	-0.015	27.486	-0.003	-0.003	0.000	0.000	0.000	0.000
92	X	94	SER	0	-0.092	-0.052	27.821	0.003	0.003	0.000	0.000	0.000	0.000
93	X	95	ILE	0	-0.027	-0.007	28.852	0.003	0.003	0.000	0.000	0.000	0.000
94	X	96	GLY	0	0.005	0.008	25.124	-0.005	-0.005	0.000	0.000	0.000	0.000
95	X	97	LEU	0	-0.018	0.003	24.119	-0.010	-0.010	0.000	0.000	0.000	0.000
96	X	98	ASN	0	-0.110	-0.070	20.553	-0.018	-0.018	0.000	0.000	0.000	0.000
97	X	99	MET	0	-0.006	0.000	22.291	-0.004	-0.004	0.000	0.000	0.000	0.000
98	X	100	ALA	0	0.033	0.023	17.150	-0.008	-0.008	0.000	0.000	0.000	0.000
99	X	101	TRP	0	-0.023	-0.021	17.921	0.020	0.020	0.000	0.000	0.000	0.000
100	X	102	SER	0	-0.023	-0.020	15.116	-0.053	-0.053	0.000	0.000	0.000	0.000
101	X	103	GLN	0	-0.038	-0.019	17.429	0.074	0.074	0.000	0.000	0.000	0.000
102	X	104	PHE	0	0.003	0.018	17.771	-0.050	-0.050	0.000	0.000	0.000	0.000
103	X	105	GLU	-1	-0.827	-0.915	19.627	-0.208	-0.208	0.000	0.000	0.000	0.000
104	X	106	TYR	0	-0.072	-0.068	21.998	-0.031	-0.031	0.000	0.000	0.000	0.000
105	X	107	SER	0	-0.047	-0.044	24.569	0.021	0.021	0.000	0.000	0.000	0.000
106	X	108	HIS	0	-0.014	-0.002	26.592	0.020	0.020	0.000	0.000	0.000	0.000
107	X	109	ASP	-1	-0.834	-0.924	26.290	-0.199	-0.199	0.000	0.000	0.000	0.000
108	X	110	VAL	0	-0.005	0.006	21.775	-0.012	-0.012	0.000	0.000	0.000	0.000
109	X	111	ASP	-1	-0.805	-0.862	21.543	-0.224	-0.224	0.000	0.000	0.000	0.000
110	X	112	VAL	0	0.005	-0.007	18.274	-0.043	-0.043	0.000	0.000	0.000	0.000
111	X	113	LYS	1	0.812	0.893	14.783	0.423	0.423	0.000	0.000	0.000	0.000
112	X	114	ILE	0	0.000	-0.006	15.658	-0.062	-0.062	0.000	0.000	0.000	0.000
113	X	115	LEU	0	0.007	0.005	12.939	0.052	0.052	0.000	0.000	0.000	0.000
114	X	116	ALA	0	0.015	0.017	13.910	-0.048	-0.048	0.000	0.000	0.000	0.000
115	X	117	THR	0	-0.020	-0.019	10.386	-0.025	-0.025	0.000	0.000	0.000	0.000
116	X	118	ASP	-1	-0.821	-0.885	12.780	-0.028	-0.028	0.000	0.000	0.000	0.000
117	X	119	GLY	0	-0.019	-0.002	15.718	0.029	0.029	0.000	0.000	0.000	0.000
118	X	120	SER	0	-0.075	-0.060	17.617	0.005	0.005	0.000	0.000	0.000	0.000
119	X	121	SER	0	-0.007	-0.003	18.845	-0.020	-0.020	0.000	0.000	0.000	0.000
120	X	122	LEU	0	0.001	-0.009	17.882	0.003	0.003	0.000	0.000	0.000	0.000
121	X	123	GLY	0	-0.014	0.013	21.741	0.003	0.003	0.000	0.000	0.000	0.000
122	X	124	SER	0	-0.010	-0.019	24.404	-0.010	-0.010	0.000	0.000	0.000	0.000
123	X	125	PRO	0	0.058	0.003	26.068	-0.002	-0.002	0.000	0.000	0.000	0.000
124	X	126	SER	0	-0.067	-0.022	27.553	0.003	0.003	0.000	0.000	0.000	0.000
125	X	127	ASP	-1	-0.821	-0.877	27.369	-0.080	-0.080	0.000	0.000	0.000	0.000
126	X	128	VAL	0	0.003	0.016	24.647	-0.002	-0.002	0.000	0.000	0.000	0.000
127	X	129	VAL	0	-0.009	0.008	27.331	0.005	0.005	0.000	0.000	0.000	0.000
128	X	130	ILE	0	-0.012	-0.012	25.827	-0.011	-0.011	0.000	0.000	0.000	0.000
129	X	131	ARG	1	0.827	0.923	28.478	0.112	0.112	0.000	0.000	0.000	0.000
130	X	132	PRO	0	0.040	-0.004	29.199	-0.012	-0.012	0.000	0.000	0.000	0.000
131	X	133	VAL	0	0.005	-0.008	32.795	-0.004	-0.004	0.000	0.000	0.000	0.000
132	X	134	SER	0	-0.085	-0.047	34.430	-0.001	-0.001	0.000	0.000	0.000	0.000
133	X	135	ILE	0	-0.059	-0.024	31.836	0.001	0.001	0.000	0.000	0.000	0.000
134	X	136	SER	0	0.003	0.009	31.845	-0.005	-0.005	0.000	0.000	0.000	0.000
135	X	137	TYR	0	0.023	0.002	28.054	-0.006	-0.006	0.000	0.000	0.000	0.000
136	X	138	ALA	0	-0.026	-0.006	29.179	0.008	0.008	0.000	0.000	0.000	0.000
137	X	139	ILE	0	0.019	0.007	25.085	-0.017	-0.017	0.000	0.000	0.000	0.000
138	X	140	SER	0	-0.058	-0.027	24.795	0.013	0.013	0.000	0.000	0.000	0.000
139	X	141	GLN	0	-0.026	-0.050	21.977	0.003	0.003	0.000	0.000	0.000	0.000
140	X	142	SER	0	-0.005	0.000	18.778	-0.003	-0.003	0.000	0.000	0.000	0.000
141	X	143	ASP	-1	-0.902	-0.966	21.279	-0.148	-0.148	0.000	0.000	0.000	0.000
142	X	144	ASP	-1	-0.811	-0.861	15.956	-0.271	-0.271	0.000	0.000	0.000	0.000
143	X	145	GLY	0	-0.002	0.002	17.955	0.008	0.008	0.000	0.000	0.000	0.000
144	X	146	GLY	0	0.003	-0.002	17.525	-0.001	-0.001	0.000	0.000	0.000	0.000
145	X	147	ILE	0	-0.002	0.004	18.252	0.018	0.018	0.000	0.000	0.000	0.000
146	X	148	VAL	0	0.000	-0.014	19.282	-0.044	-0.044	0.000	0.000	0.000	0.000
147	X	149	ILE	0	0.009	0.005	21.431	0.034	0.034	0.000	0.000	0.000	0.000
148	X	150	ARG	1	0.811	0.893	23.250	0.192	0.192	0.000	0.000	0.000	0.000
149	X	151	VAL	0	-0.001	-0.017	23.670	0.016	0.016	0.000	0.000	0.000	0.000
150	X	152	PRO	0	0.019	-0.001	26.186	-0.008	-0.008	0.000	0.000	0.000	0.000
151	X	153	ALA	0	0.004	0.023	28.741	-0.006	-0.006	0.000	0.000	0.000	0.000
152	X	154	ASP	-1	-0.782	-0.868	29.648	-0.128	-0.128	0.000	0.000	0.000	0.000
153	X	155	ALA	0	0.001	0.006	30.516	-0.008	-0.008	0.000	0.000	0.000	0.000
154	X	156	ASN	0	-0.082	-0.056	32.605	0.007	0.007	0.000	0.000	0.000	0.000
155	X	157	GLY	0	-0.023	0.000	28.431	-0.003	-0.003	0.000	0.000	0.000	0.000
156	X	158	ARG	1	0.792	0.871	26.833	0.171	0.171	0.000	0.000	0.000	0.000
157	X	159	LYS	1	0.805	0.903	26.128	0.150	0.150	0.000	0.000	0.000	0.000
158	X	160	PHE	0	-0.008	0.005	23.387	0.014	0.014	0.000	0.000	0.000	0.000
159	X	161	SER	0	-0.023	-0.025	24.816	-0.022	-0.022	0.000	0.000	0.000	0.000
160	X	162	VAL	0	0.014	-0.004	22.181	0.009	0.009	0.000	0.000	0.000	0.000
161	X	163	GLU	-1	-0.775	-0.855	23.695	-0.124	-0.124	0.000	0.000	0.000	0.000
162	X	164	PHE	0	0.059	0.028	20.455	0.008	0.008	0.000	0.000	0.000	0.000
163	X	165	LYS	1	0.853	0.899	25.413	0.093	0.093	0.000	0.000	0.000	0.000
164	X	166	THR	0	-0.033	-0.023	25.072	0.004	0.004	0.000	0.000	0.000	0.000
165	X	167	ASP	-1	-0.766	-0.868	22.885	-0.101	-0.101	0.000	0.000	0.000	0.000
166	X	168	LEU	0	-0.066	-0.005	25.875	0.001	0.001	0.000	0.000	0.000	0.000
167	X	169	TYR	0	0.063	0.042	29.104	0.009	0.009	0.000	0.000	0.000	0.000
168	X	170	THR	0	-0.040	-0.037	30.827	-0.004	-0.004	0.000	0.000	0.000	0.000
169	X	171	PHE	0	0.024	0.009	31.158	0.005	0.005	0.000	0.000	0.000	0.000
170	X	172	LEU	0	-0.017	0.005	36.086	-0.001	-0.001	0.000	0.000	0.000	0.000
171	X	173	SER	0	-0.010	-0.032	39.275	0.002	0.002	0.000	0.000	0.000	0.000
172	X	174	ASP	-1	-0.821	-0.917	41.945	-0.019	-0.019	0.000	0.000	0.000	0.000
173	X	175	GLY	0	-0.034	-0.009	44.765	0.001	0.001	0.000	0.000	0.000	0.000
174	X	176	ASN	0	-0.134	-0.069	45.711	-0.001	-0.001	0.000	0.000	0.000	0.000
175	X	177	GLU	-1	-0.891	-0.956	41.372	-0.013	-0.013	0.000	0.000	0.000	0.000
176	X	178	TYR	0	-0.037	-0.034	35.602	-0.002	-0.002	0.000	0.000	0.000	0.000
177	X	179	VAL	0	-0.007	0.001	39.315	0.003	0.003	0.000	0.000	0.000	0.000
178	X	180	THR	0	-0.001	-0.013	35.706	-0.003	-0.003	0.000	0.000	0.000	0.000
179	X	181	SER	0	-0.048	-0.026	37.767	-0.001	-0.001	0.000	0.000	0.000	0.000
180	X	182	GLY	0	0.016	0.012	40.604	0.001	0.001	0.000	0.000	0.000	0.000
181	X	183	GLY	0	0.041	0.020	42.898	-0.002	-0.002	0.000	0.000	0.000	0.000
182	X	184	SER	0	-0.073	-0.052	43.795	0.000	0.000	0.000	0.000	0.000	0.000
183	X	185	VAL	0	-0.005	0.005	38.691	0.000	0.000	0.000	0.000	0.000	0.000
184	X	186	VAL	0	-0.010	0.000	38.669	0.000	0.000	0.000	0.000	0.000	0.000
185	X	187	GLY	0	0.040	0.019	36.452	-0.002	-0.002	0.000	0.000	0.000	0.000
186	X	188	VAL	0	-0.054	-0.024	32.698	0.003	0.003	0.000	0.000	0.000	0.000
187	X	189	GLU	-1	-0.862	-0.926	29.590	-0.088	-0.088	0.000	0.000	0.000	0.000
188	X	190	PRO	0	-0.007	-0.003	25.024	0.007	0.007	0.000	0.000	0.000	0.000
189	X	191	THR	0	-0.003	-0.006	24.737	0.003	0.003	0.000	0.000	0.000	0.000
190	X	192	ASN	0	-0.029	-0.023	20.223	0.003	0.003	0.000	0.000	0.000	0.000
191	X	193	ALA	0	0.029	0.027	21.931	-0.016	-0.016	0.000	0.000	0.000	0.000
192	X	194	LEU	0	0.022	0.011	17.359	-0.019	-0.019	0.000	0.000	0.000	0.000
193	X	195	VAL	0	-0.004	-0.003	21.077	0.008	0.008	0.000	0.000	0.000	0.000
194	X	196	ILE	0	-0.011	-0.009	18.994	-0.043	-0.043	0.000	0.000	0.000	0.000
195	X	197	PHE	0	-0.008	-0.019	21.358	0.032	0.032	0.000	0.000	0.000	0.000
196	X	198	ALA	0	0.056	0.038	22.268	-0.025	-0.025	0.000	0.000	0.000	0.000
197	X	199	SER	0	0.010	0.003	23.535	0.035	0.035	0.000	0.000	0.000	0.000
198	X	200	PRO	0	0.002	0.015	25.452	-0.015	-0.015	0.000	0.000	0.000	0.000
199	X	201	PHE	0	0.007	-0.003	23.532	0.003	0.003	0.000	0.000	0.000	0.000
200	X	202	LEU	0	-0.037	-0.005	27.659	0.015	0.015	0.000	0.000	0.000	0.000
201	X	203	PRO	0	0.026	0.008	29.990	0.003	0.003	0.000	0.000	0.000	0.000
202	X	204	SER	0	0.048	0.017	33.311	0.001	0.001	0.000	0.000	0.000	0.000
203	X	205	GLY	0	-0.014	-0.009	34.502	0.003	0.003	0.000	0.000	0.000	0.000
204	X	206	MET	0	-0.020	-0.010	32.928	0.007	0.007	0.000	0.000	0.000	0.000
205	X	207	ILE	0	0.029	0.034	29.048	-0.006	-0.006	0.000	0.000	0.000	0.000
206	X	208	PRO	0	0.013	0.025	30.388	0.007	0.007	0.000	0.000	0.000	0.000
207	X	209	HIS	0	-0.036	-0.028	32.247	-0.001	-0.001	0.000	0.000	0.000	0.000
208	X	210	MET	0	-0.034	-0.002	27.663	0.008	0.008	0.000	0.000	0.000	0.000
209	X	211	THR	0	-0.002	-0.002	32.938	0.001	0.001	0.000	0.000	0.000	0.000
210	X	212	PRO	0	0.026	-0.003	32.804	0.001	0.001	0.000	0.000	0.000	0.000
211	X	213	ASP	-1	-0.907	-0.951	34.070	-0.028	-0.028	0.000	0.000	0.000	0.000
212	X	214	ASN	0	-0.007	0.001	35.266	0.001	0.001	0.000	0.000	0.000	0.000
213	X	215	THR	0	0.029	-0.009	30.296	-0.004	-0.004	0.000	0.000	0.000	0.000
214	X	216	GLN	0	-0.044	-0.013	30.088	0.003	0.003	0.000	0.000	0.000	0.000
215	X	217	THR	0	-0.014	-0.013	25.137	-0.011	-0.011	0.000	0.000	0.000	0.000
216	X	218	MET	0	-0.010	0.007	24.539	0.012	0.012	0.000	0.000	0.000	0.000
217	X	219	THR	0	-0.007	-0.013	21.346	-0.008	-0.008	0.000	0.000	0.000	0.000
218	X	220	PRO	0	-0.023	-0.013	17.254	0.007	0.007	0.000	0.000	0.000	0.000
219	X	221	GLY	0	0.023	0.016	19.303	0.032	0.032	0.000	0.000	0.000	0.000
220	X	222	PRO	0	-0.063	-0.022	20.211	-0.018	-0.018	0.000	0.000	0.000	0.000
221	X	223	ILE	0	0.000	-0.003	23.250	-0.003	-0.003	0.000	0.000	0.000	0.000
222	X	224	ASN	0	-0.066	-0.057	26.152	0.008	0.008	0.000	0.000	0.000	0.000
223	X	225	ASN	0	-0.022	-0.032	29.355	-0.010	-0.010	0.000	0.000	0.000	0.000
224	X	226	GLY	0	0.036	0.021	32.525	0.002	0.002	0.000	0.000	0.000	0.000
225	X	227	ASP	-1	-0.821	-0.886	28.171	0.015	0.015	0.000	0.000	0.000	0.000
226	X	228	TRP	0	-0.001	-0.022	30.320	-0.003	-0.003	0.000	0.000	0.000	0.000
227	X	229	GLY	0	-0.029	-0.008	31.421	-0.005	-0.005	0.000	0.000	0.000	0.000
228	X	230	ALA	0	-0.019	-0.032	34.838	-0.001	-0.001	0.000	0.000	0.000	0.000
229	X	231	LYS	1	0.864	0.962	33.835	0.028	0.028	0.000	0.000	0.000	0.000
230	X	232	SER	0	0.038	0.026	36.685	0.000	0.000	0.000	0.000	0.000	0.000
231	X	233	ILE	0	-0.029	-0.004	31.332	-0.003	-0.003	0.000	0.000	0.000	0.000
232	X	234	LEU	0	-0.011	0.010	28.925	0.006	0.006	0.000	0.000	0.000	0.000
233	X	235	TYR	0	0.000	-0.019	23.928	-0.013	-0.013	0.000	0.000	0.000	0.000
234	X	236	PHE	0	0.031	0.014	22.610	0.013	0.013	0.000	0.000	0.000	0.000
235	X	237	PRO	0	0.045	0.023	20.805	-0.023	-0.023	0.000	0.000	0.000	0.000
236	X	238	PRO	0	0.009	0.016	16.721	0.015	0.015	0.000	0.000	0.000	0.000
237	X	239	GLY	0	0.018	0.010	15.177	0.034	0.034	0.000	0.000	0.000	0.000
238	X	240	VAL	0	-0.021	-0.009	13.862	-0.033	-0.033	0.000	0.000	0.000	0.000
239	X	241	TYR	0	-0.015	-0.032	16.997	0.046	0.046	0.000	0.000	0.000	0.000
240	X	242	TRP	0	-0.002	0.002	18.130	-0.010	-0.010	0.000	0.000	0.000	0.000
241	X	243	MET	0	-0.012	0.014	22.744	0.009	0.009	0.000	0.000	0.000	0.000
242	X	244	ASN	0	-0.002	0.005	24.832	0.010	0.010	0.000	0.000	0.000	0.000
243	X	245	GLN	0	0.037	0.007	26.602	0.004	0.004	0.000	0.000	0.000	0.000
244	X	246	ASP	-1	-0.687	-0.822	30.396	0.021	0.021	0.000	0.000	0.000	0.000
245	X	247	GLN	0	-0.004	-0.004	33.529	0.001	0.001	0.000	0.000	0.000	0.000
246	X	248	SER	0	-0.060	-0.019	36.421	-0.001	-0.001	0.000	0.000	0.000	0.000
247	X	249	GLY	0	-0.025	-0.004	34.147	0.001	0.001	0.000	0.000	0.000	0.000
248	X	250	ASN	0	-0.110	-0.068	33.554	0.008	0.008	0.000	0.000	0.000	0.000
249	X	251	SER	0	0.011	-0.010	28.357	-0.005	-0.005	0.000	0.000	0.000	0.000
250	X	252	GLY	0	-0.003	0.015	26.304	0.005	0.005	0.000	0.000	0.000	0.000
251	X	253	LYS	1	0.821	0.920	27.381	-0.033	-0.033	0.000	0.000	0.000	0.000
252	X	254	LEU	0	0.054	0.025	22.644	-0.005	-0.005	0.000	0.000	0.000	0.000
253	X	255	GLY	0	0.032	0.018	26.794	-0.001	-0.001	0.000	0.000	0.000	0.000
254	X	256	SER	0	-0.002	-0.011	28.846	-0.002	-0.002	0.000	0.000	0.000	0.000
255	X	257	ASN	0	0.017	-0.017	31.139	-0.002	-0.002	0.000	0.000	0.000	0.000
256	X	258	HIS	0	-0.020	0.008	30.787	-0.001	-0.001	0.000	0.000	0.000	0.000
257	X	259	ILE	0	0.026	0.012	27.575	0.004	0.004	0.000	0.000	0.000	0.000
258	X	260	ARG	1	0.819	0.932	32.104	0.010	0.010	0.000	0.000	0.000	0.000
259	X	261	LEU	0	-0.006	0.006	32.611	0.003	0.003	0.000	0.000	0.000	0.000
260	X	262	ASN	0	0.053	0.027	36.278	0.001	0.001	0.000	0.000	0.000	0.000
261	X	263	SER	0	0.040	0.014	39.176	-0.003	-0.003	0.000	0.000	0.000	0.000
262	X	264	ASN	0	-0.056	-0.039	40.043	-0.002	-0.002	0.000	0.000	0.000	0.000
263	X	265	THR	0	-0.065	-0.032	34.508	-0.001	-0.001	0.000	0.000	0.000	0.000
264	X	266	TYR	0	-0.006	-0.009	37.504	-0.001	-0.001	0.000	0.000	0.000	0.000
265	X	267	TRP	0	-0.033	-0.025	31.756	0.000	0.000	0.000	0.000	0.000	0.000
266	X	268	VAL	0	0.024	0.023	28.627	0.005	0.005	0.000	0.000	0.000	0.000
267	X	269	TYR	0	-0.027	-0.018	26.882	-0.008	-0.008	0.000	0.000	0.000	0.000
268	X	270	LEU	0	0.010	0.004	23.629	0.006	0.006	0.000	0.000	0.000	0.000
269	X	271	ALA	0	0.049	0.018	21.054	-0.013	-0.013	0.000	0.000	0.000	0.000
270	X	272	PRO	0	0.050	0.020	19.623	-0.001	-0.001	0.000	0.000	0.000	0.000
271	X	273	GLY	0	0.049	0.028	16.269	-0.014	-0.014	0.000	0.000	0.000	0.000
272	X	274	ALA	0	-0.062	-0.010	16.459	0.019	0.019	0.000	0.000	0.000	0.000
273	X	275	TYR	0	-0.042	-0.050	17.002	-0.022	-0.022	0.000	0.000	0.000	0.000
274	X	276	VAL	0	-0.004	-0.006	18.926	0.029	0.029	0.000	0.000	0.000	0.000
275	X	277	LYS	1	0.810	0.918	17.193	0.026	0.026	0.000	0.000	0.000	0.000
276	X	278	GLY	0	0.002	-0.013	22.962	0.017	0.017	0.000	0.000	0.000	0.000
277	X	279	ALA	0	0.009	0.018	26.735	-0.009	-0.009	0.000	0.000	0.000	0.000
278	X	280	ILE	0	-0.004	-0.008	28.834	0.006	0.006	0.000	0.000	0.000	0.000
279	X	281	GLU	-1	-0.771	-0.864	32.332	-0.026	-0.026	0.000	0.000	0.000	0.000
280	X	282	TYR	0	-0.011	-0.033	33.745	0.003	0.003	0.000	0.000	0.000	0.000
281	X	283	PHE	0	0.017	-0.002	38.053	0.002	0.002	0.000	0.000	0.000	0.000
282	X	284	THR	0	-0.038	-0.010	40.392	0.002	0.002	0.000	0.000	0.000	0.000
283	X	285	LYS	1	0.839	0.901	42.532	0.025	0.025	0.000	0.000	0.000	0.000
284	X	286	GLN	0	-0.020	0.014	41.794	0.002	0.002	0.000	0.000	0.000	0.000
285	X	287	ASN	0	0.053	0.011	42.058	-0.001	-0.001	0.000	0.000	0.000	0.000
286	X	288	PHE	0	-0.022	0.001	37.328	0.001	0.001	0.000	0.000	0.000	0.000
287	X	289	TYR	0	0.027	0.011	34.673	0.000	0.000	0.000	0.000	0.000	0.000
288	X	290	ALA	0	-0.010	0.020	31.180	0.004	0.004	0.000	0.000	0.000	0.000
289	X	291	THR	0	0.014	-0.001	30.045	-0.003	-0.003	0.000	0.000	0.000	0.000
290	X	292	GLY	0	0.016	0.001	26.064	0.004	0.004	0.000	0.000	0.000	0.000
291	X	293	HIS	1	0.755	0.868	22.569	0.221	0.221	0.000	0.000	0.000	0.000
292	X	294	GLY	0	0.022	0.030	20.515	-0.032	-0.032	0.000	0.000	0.000	0.000
293	X	295	ILE	0	-0.078	-0.040	18.591	0.011	0.011	0.000	0.000	0.000	0.000
294	X	296	LEU	0	-0.045	-0.005	22.099	0.010	0.010	0.000	0.000	0.000	0.000
295	X	297	SER	0	-0.029	-0.058	21.507	-0.001	-0.001	0.000	0.000	0.000	0.000
296	X	298	GLY	0	0.042	0.009	23.812	0.013	0.013	0.000	0.000	0.000	0.000
297	X	299	GLU	-1	-0.770	-0.846	19.491	-0.080	-0.080	0.000	0.000	0.000	0.000
298	X	300	ASN	0	-0.002	-0.011	22.704	0.009	0.009	0.000	0.000	0.000	0.000
299	X	301	TYR	0	-0.063	-0.029	25.390	0.007	0.007	0.000	0.000	0.000	0.000
300	X	302	VAL	0	-0.004	0.012	28.817	-0.003	-0.003	0.000	0.000	0.000	0.000
301	X	303	TYR	0	0.040	0.017	31.472	-0.004	-0.004	0.000	0.000	0.000	0.000
302	X	304	GLN	0	0.017	-0.009	33.730	0.003	0.003	0.000	0.000	0.000	0.000
303	X	305	ALA	0	-0.014	0.022	33.049	0.001	0.001	0.000	0.000	0.000	0.000
304	X	306	ASN	0	0.026	0.003	35.157	-0.004	-0.004	0.000	0.000	0.000	0.000
305	X	307	ALA	0	0.003	0.002	36.360	0.003	0.003	0.000	0.000	0.000	0.000
306	X	308	GLY	0	-0.045	-0.027	37.716	0.000	0.000	0.000	0.000	0.000	0.000
307	X	309	ASP	-1	-0.920	-0.947	40.042	0.004	0.004	0.000	0.000	0.000	0.000
308	X	310	ASN	0	-0.069	-0.059	37.591	0.002	0.002	0.000	0.000	0.000	0.000
309	X	311	TYR	0	-0.023	-0.014	33.444	0.003	0.003	0.000	0.000	0.000	0.000
310	X	312	ILE	0	0.010	0.013	34.508	-0.001	-0.001	0.000	0.000	0.000	0.000
311	X	313	ALA	0	0.008	0.006	35.997	-0.003	-0.003	0.000	0.000	0.000	0.000
312	X	314	VAL	0	-0.042	-0.009	37.427	-0.002	-0.002	0.000	0.000	0.000	0.000
313	X	315	LYS	1	0.861	0.927	40.855	0.024	0.024	0.000	0.000	0.000	0.000
314	X	316	SER	0	-0.004	-0.014	41.556	0.002	0.002	0.000	0.000	0.000	0.000
315	X	317	ASP	-1	-0.789	-0.892	42.187	-0.026	-0.026	0.000	0.000	0.000	0.000
316	X	318	SER	0	-0.049	-0.017	43.222	-0.002	-0.002	0.000	0.000	0.000	0.000
317	X	319	THR	0	-0.005	-0.007	41.310	0.000	0.000	0.000	0.000	0.000	0.000
318	X	320	SER	0	-0.009	-0.007	38.040	0.002	0.002	0.000	0.000	0.000	0.000
319	X	321	LEU	0	-0.058	-0.020	31.463	-0.002	-0.002	0.000	0.000	0.000	0.000
320	X	322	ARG	1	0.765	0.882	34.624	0.033	0.033	0.000	0.000	0.000	0.000
321	X	323	MET	0	-0.026	-0.007	27.562	0.004	0.004	0.000	0.000	0.000	0.000
322	X	324	TRP	0	0.016	-0.006	28.544	0.000	0.000	0.000	0.000	0.000	0.000
323	X	325	TRP	0	0.008	0.018	34.005	0.002	0.002	0.000	0.000	0.000	0.000
324	X	326	HIS	0	-0.008	-0.005	37.308	0.001	0.001	0.000	0.000	0.000	0.000
325	X	327	ASN	0	0.020	0.011	40.441	-0.001	-0.001	0.000	0.000	0.000	0.000
326	X	328	ASN	0	0.019	0.003	43.498	0.003	0.003	0.000	0.000	0.000	0.000
327	X	329	LEU	0	0.015	0.039	43.519	0.000	0.000	0.000	0.000	0.000	0.000
328	X	330	GLY	0	-0.060	-0.030	46.443	0.003	0.003	0.000	0.000	0.000	0.000
329	X	331	GLY	0	-0.032	-0.004	48.342	0.001	0.001	0.000	0.000	0.000	0.000
330	X	332	GLY	0	-0.033	-0.016	49.581	0.000	0.000	0.000	0.000	0.000	0.000
331	X	333	GLN	0	-0.038	-0.021	43.835	0.001	0.001	0.000	0.000	0.000	0.000
332	X	334	THR	0	0.019	-0.001	41.519	0.001	0.001	0.000	0.000	0.000	0.000
333	X	335	TRP	0	0.004	0.021	33.254	-0.001	-0.001	0.000	0.000	0.000	0.000
334	X	336	TYR	0	-0.008	-0.018	37.009	-0.002	-0.002	0.000	0.000	0.000	0.000
335	X	337	CYS	0	-0.025	0.005	32.431	-0.005	-0.005	0.000	0.000	0.000	0.000
336	X	338	VAL	0	0.026	-0.007	31.873	-0.001	-0.001	0.000	0.000	0.000	0.000
337	X	339	GLY	0	0.048	0.026	28.281	-0.003	-0.003	0.000	0.000	0.000	0.000
338	X	340	PRO	0	-0.010	-0.005	26.284	-0.015	-0.015	0.000	0.000	0.000	0.000
339	X	341	THR	0	0.012	-0.002	23.030	-0.009	-0.009	0.000	0.000	0.000	0.000
340	X	342	ILE	0	-0.024	-0.002	24.945	0.001	0.001	0.000	0.000	0.000	0.000
341	X	343	ASN	0	0.073	0.028	21.008	-0.005	-0.005	0.000	0.000	0.000	0.000
342	X	344	ALA	0	0.016	0.022	24.370	0.011	0.011	0.000	0.000	0.000	0.000
343	X	345	PRO	0	-0.001	0.010	26.182	0.009	0.009	0.000	0.000	0.000	0.000
344	X	346	PRO	0	0.007	0.002	29.651	0.002	0.002	0.000	0.000	0.000	0.000
345	X	347	PHE	0	-0.008	-0.012	31.789	0.006	0.006	0.000	0.000	0.000	0.000
346	X	348	ASN	0	0.016	-0.004	34.312	-0.003	-0.003	0.000	0.000	0.000	0.000
347	X	349	THR	0	-0.016	-0.027	32.353	0.001	0.001	0.000	0.000	0.000	0.000
348	X	350	MET	0	-0.125	-0.055	34.173	-0.001	-0.001	0.000	0.000	0.000	0.000
349	X	351	ASP	-1	-0.777	-0.866	36.809	-0.040	-0.040	0.000	0.000	0.000	0.000
350	X	352	PHE	0	-0.023	-0.046	37.161	0.000	0.000	0.000	0.000	0.000	0.000
351	X	353	ASN	0	0.003	-0.004	42.244	0.001	0.001	0.000	0.000	0.000	0.000
352	X	354	GLY	0	0.021	-0.002	45.418	0.000	0.000	0.000	0.000	0.000	0.000
353	X	355	ASN	0	-0.056	-0.047	48.453	0.002	0.002	0.000	0.000	0.000	0.000
354	X	356	SER	0	0.028	0.016	48.932	-0.002	-0.002	0.000	0.000	0.000	0.000
355	X	357	GLY	0	-0.027	0.006	50.317	-0.001	-0.001	0.000	0.000	0.000	0.000
356	X	358	ILE	0	-0.012	-0.009	42.684	-0.001	-0.001	0.000	0.000	0.000	0.000
357	X	359	SER	0	0.022	-0.001	44.969	-0.001	-0.001	0.000	0.000	0.000	0.000
358	X	360	SER	0	0.005	-0.027	39.609	-0.001	-0.001	0.000	0.000	0.000	0.000
359	X	361	GLN	0	-0.049	-0.014	39.407	-0.001	-0.001	0.000	0.000	0.000	0.000
360	X	362	ILE	0	0.010	0.009	34.510	-0.002	-0.002	0.000	0.000	0.000	0.000
361	X	363	SER	0	-0.004	-0.010	34.234	0.000	0.000	0.000	0.000	0.000	0.000
362	X	364	ASP	-1	-0.734	-0.865	27.933	-0.191	-0.191	0.000	0.000	0.000	0.000
363	X	365	TYR	0	0.033	0.035	29.043	-0.009	-0.009	0.000	0.000	0.000	0.000
364	X	366	LYS	1	0.771	0.881	25.056	0.201	0.201	0.000	0.000	0.000	0.000
365	X	367	GLN	0	-0.028	-0.011	27.568	0.002	0.002	0.000	0.000	0.000	0.000
366	X	368	VAL	0	0.002	-0.001	22.678	0.000	0.000	0.000	0.000	0.000	0.000
367	X	369	GLY	0	0.053	0.014	25.159	0.006	0.006	0.000	0.000	0.000	0.000
368	X	370	ALA	0	-0.036	-0.002	25.865	0.011	0.011	0.000	0.000	0.000	0.000
369	X	371	PHE	0	-0.002	-0.018	24.876	0.004	0.004	0.000	0.000	0.000	0.000
370	X	372	PHE	0	0.007	0.016	29.151	0.005	0.005	0.000	0.000	0.000	0.000
371	X	373	PHE	0	0.049	0.045	33.044	-0.005	-0.005	0.000	0.000	0.000	0.000
372	X	374	GLN	0	-0.003	-0.014	35.993	0.002	0.002	0.000	0.000	0.000	0.000
373	X	375	THR	0	-0.034	-0.015	31.918	-0.003	-0.003	0.000	0.000	0.000	0.000
374	X	376	ASP	-1	-0.773	-0.862	34.701	-0.058	-0.058	0.000	0.000	0.000	0.000
375	X	377	GLY	0	0.047	0.035	35.184	-0.006	-0.006	0.000	0.000	0.000	0.000
376	X	378	PRO	0	-0.025	-0.024	35.087	0.005	0.005	0.000	0.000	0.000	0.000
377	X	379	GLU	-1	-0.771	-0.870	37.610	-0.045	-0.045	0.000	0.000	0.000	0.000
378	X	380	ILE	0	-0.043	-0.022	40.001	-0.003	-0.003	0.000	0.000	0.000	0.000
379	X	381	TYR	0	0.049	0.031	41.614	0.002	0.002	0.000	0.000	0.000	0.000
380	X	382	PRO	0	0.042	0.030	45.240	-0.002	-0.002	0.000	0.000	0.000	0.000
381	X	383	ASN	0	-0.074	-0.024	47.427	-0.001	-0.001	0.000	0.000	0.000	0.000
382	X	384	SER	0	0.010	0.004	42.352	-0.002	-0.002	0.000	0.000	0.000	0.000
383	X	385	VAL	0	-0.035	-0.008	40.772	0.001	0.001	0.000	0.000	0.000	0.000
384	X	386	VAL	0	0.002	0.004	36.972	-0.003	-0.003	0.000	0.000	0.000	0.000
385	X	387	HIS	0	-0.036	-0.043	35.640	0.005	0.005	0.000	0.000	0.000	0.000
386	X	388	ASP	-1	-0.745	-0.821	32.301	-0.126	-0.126	0.000	0.000	0.000	0.000
387	X	389	VAL	0	0.004	0.009	31.622	-0.010	-0.010	0.000	0.000	0.000	0.000
388	X	390	PHE	0	0.002	-0.011	27.184	0.001	0.001	0.000	0.000	0.000	0.000
389	X	391	TRP	0	-0.011	-0.016	29.337	-0.003	-0.003	0.000	0.000	0.000	0.000
390	X	392	HIS	0	0.034	0.024	28.276	0.000	0.000	0.000	0.000	0.000	0.000
391	X	393	VAL	0	0.003	-0.012	30.359	0.002	0.002	0.000	0.000	0.000	0.000
392	X	394	ASN	0	0.051	0.014	33.479	0.000	0.000	0.000	0.000	0.000	0.000
393	X	395	ASP	-1	-0.755	-0.863	35.424	-0.038	-0.038	0.000	0.000	0.000	0.000
394	X	396	ASP	-1	-0.744	-0.876	38.421	-0.049	-0.049	0.000	0.000	0.000	0.000
395	X	397	ALA	0	-0.026	0.002	37.226	-0.003	-0.003	0.000	0.000	0.000	0.000
396	X	398	ILE	0	-0.017	-0.016	38.306	-0.004	-0.004	0.000	0.000	0.000	0.000
397	X	399	LYS	1	0.840	0.925	39.838	0.055	0.055	0.000	0.000	0.000	0.000
398	X	400	ILE	0	-0.004	0.001	43.630	0.000	0.000	0.000	0.000	0.000	0.000
399	X	401	TYR	0	-0.035	-0.040	44.973	0.004	0.004	0.000	0.000	0.000	0.000
400	X	402	TYR	0	-0.044	-0.050	45.612	0.004	0.004	0.000	0.000	0.000	0.000
401	X	403	SER	0	0.017	-0.002	49.631	-0.002	-0.002	0.000	0.000	0.000	0.000
402	X	404	GLY	0	-0.003	-0.001	50.316	-0.001	-0.001	0.000	0.000	0.000	0.000
403	X	405	ALA	0	-0.020	0.018	45.322	-0.002	-0.002	0.000	0.000	0.000	0.000
404	X	406	SER	0	-0.023	-0.024	44.661	0.000	0.000	0.000	0.000	0.000	0.000
405	X	407	VAL	0	0.035	0.013	39.365	-0.002	-0.002	0.000	0.000	0.000	0.000
406	X	408	SER	0	-0.046	-0.032	39.709	0.003	0.003	0.000	0.000	0.000	0.000
407	X	409	ARG	1	0.850	0.889	35.809	0.103	0.103	0.000	0.000	0.000	0.000
408	X	410	ALA	0	0.010	0.024	35.127	-0.007	-0.007	0.000	0.000	0.000	0.000
409	X	411	THR	0	0.002	-0.004	31.297	0.003	0.003	0.000	0.000	0.000	0.000
410	X	412	ILE	0	-0.026	-0.013	32.831	-0.003	-0.003	0.000	0.000	0.000	0.000
411	X	413	TRP	0	-0.001	-0.026	26.583	-0.005	-0.005	0.000	0.000	0.000	0.000
412	X	414	LYS	1	0.745	0.861	32.449	0.057	0.057	0.000	0.000	0.000	0.000
413	X	415	CYS	0	-0.046	-0.017	32.254	-0.001	-0.001	0.000	0.000	0.000	0.000
414	X	416	HIS	0	-0.087	-0.067	34.692	0.002	0.002	0.000	0.000	0.000	0.000
415	X	417	ASN	0	0.053	0.023	38.300	0.005	0.005	0.000	0.000	0.000	0.000
416	X	418	ASP	-1	-0.735	-0.881	39.917	-0.042	-0.042	0.000	0.000	0.000	0.000
417	X	419	PRO	0	-0.012	0.041	41.688	-0.003	-0.003	0.000	0.000	0.000	0.000
418	X	420	ILE	0	-0.054	-0.018	38.279	-0.003	-0.003	0.000	0.000	0.000	0.000
419	X	421	ILE	0	-0.015	-0.016	41.217	-0.002	-0.002	0.000	0.000	0.000	0.000
420	X	422	GLN	0	0.031	0.019	44.069	0.004	0.004	0.000	0.000	0.000	0.000
421	X	423	MET	0	-0.032	-0.022	46.152	-0.001	-0.001	0.000	0.000	0.000	0.000
422	X	424	GLY	0	0.012	0.018	49.405	0.002	0.002	0.000	0.000	0.000	0.000
423	X	425	TRP	0	0.008	0.021	45.963	0.001	0.001	0.000	0.000	0.000	0.000
424	X	426	THR	0	-0.023	-0.037	51.558	0.003	0.003	0.000	0.000	0.000	0.000
425	X	427	SER	0	-0.001	-0.005	54.476	-0.001	-0.001	0.000	0.000	0.000	0.000
426	X	428	ARG	1	0.848	0.924	49.162	0.036	0.036	0.000	0.000	0.000	0.000
427	X	429	ASP	-1	-0.850	-0.923	55.814	-0.030	-0.030	0.000	0.000	0.000	0.000
428	X	430	ILE	0	-0.021	0.004	50.700	-0.001	-0.001	0.000	0.000	0.000	0.000
429	X	431	SER	0	0.013	-0.001	54.453	0.000	0.000	0.000	0.000	0.000	0.000
430	X	432	GLY	0	0.014	-0.010	53.402	-0.001	-0.001	0.000	0.000	0.000	0.000
431	X	433	VAL	0	0.005	0.032	47.544	-0.002	-0.002	0.000	0.000	0.000	0.000
432	X	434	THR	0	-0.047	-0.033	46.607	0.002	0.002	0.000	0.000	0.000	0.000
433	X	435	ILE	0	0.020	0.011	42.369	-0.002	-0.002	0.000	0.000	0.000	0.000
434	X	436	ASP	-1	-0.795	-0.849	42.904	-0.071	-0.071	0.000	0.000	0.000	0.000
435	X	437	THR	0	-0.033	-0.031	37.978	-0.005	-0.005	0.000	0.000	0.000	0.000
436	X	438	LEU	0	-0.005	0.013	38.051	-0.005	-0.005	0.000	0.000	0.000	0.000
437	X	439	ASN	0	0.001	0.004	35.316	0.004	0.004	0.000	0.000	0.000	0.000
438	X	440	VAL	0	0.023	0.001	35.343	-0.006	-0.006	0.000	0.000	0.000	0.000
439	X	441	ILE	0	0.007	0.009	29.762	0.004	0.004	0.000	0.000	0.000	0.000
440	X	442	HIS	1	0.816	0.897	29.554	0.102	0.102	0.000	0.000	0.000	0.000
441	X	443	THR	0	-0.013	-0.001	34.288	0.002	0.002	0.000	0.000	0.000	0.000
442	X	444	ARG	1	0.842	0.900	30.808	0.062	0.062	0.000	0.000	0.000	0.000
443	X	445	TYR	0	0.005	-0.007	37.183	0.001	0.001	0.000	0.000	0.000	0.000
444	X	446	ILE	0	0.029	0.039	38.183	0.001	0.001	0.000	0.000	0.000	0.000
445	X	447	LYS	1	0.891	0.960	41.354	0.028	0.028	0.000	0.000	0.000	0.000
446	X	448	SER	0	0.000	0.026	44.830	-0.003	-0.003	0.000	0.000	0.000	0.000
447	X	449	GLU	-1	-0.793	-0.903	45.815	-0.025	-0.025	0.000	0.000	0.000	0.000
448	X	450	THR	0	-0.009	-0.021	48.603	-0.002	-0.002	0.000	0.000	0.000	0.000
449	X	451	VAL	0	0.003	-0.009	49.643	0.000	0.000	0.000	0.000	0.000	0.000
450	X	452	VAL	0	0.056	0.034	44.733	0.000	0.000	0.000	0.000	0.000	0.000
451	X	453	PRO	0	-0.067	-0.018	45.857	-0.001	-0.001	0.000	0.000	0.000	0.000
452	X	454	SER	0	0.055	0.028	44.180	-0.002	-0.002	0.000	0.000	0.000	0.000
453	X	455	ALA	0	-0.037	-0.014	44.823	0.001	0.001	0.000	0.000	0.000	0.000
454	X	456	ILE	0	-0.018	-0.015	41.662	-0.003	-0.003	0.000	0.000	0.000	0.000
455	X	457	ILE	0	-0.005	-0.009	44.199	-0.002	-0.002	0.000	0.000	0.000	0.000
456	X	458	GLY	0	0.039	0.005	47.047	0.002	0.002	0.000	0.000	0.000	0.000
457	X	459	ALA	0	-0.054	-0.020	48.736	-0.001	-0.001	0.000	0.000	0.000	0.000
458	X	460	SER	0	0.098	0.056	47.614	0.001	0.001	0.000	0.000	0.000	0.000
459	X	461	PRO	0	0.007	0.010	50.587	0.000	0.000	0.000	0.000	0.000	0.000
460	X	462	PHE	0	-0.016	-0.027	52.791	-0.001	-0.001	0.000	0.000	0.000	0.000
461	X	463	TYR	0	0.021	0.008	51.284	0.001	0.001	0.000	0.000	0.000	0.000
462	X	464	ALA	0	-0.001	0.011	52.945	0.001	0.001	0.000	0.000	0.000	0.000
463	X	465	SER	0	0.001	-0.003	56.179	0.000	0.000	0.000	0.000	0.000	0.000
464	X	466	GLY	0	-0.019	-0.021	59.658	0.000	0.000	0.000	0.000	0.000	0.000
465	X	467	MET	0	-0.037	0.014	56.712	0.000	0.000	0.000	0.000	0.000	0.000
466	X	468	SER	0	-0.026	-0.029	61.361	0.001	0.001	0.000	0.000	0.000	0.000
467	X	469	PRO	0	0.003	0.009	60.986	0.000	0.000	0.000	0.000	0.000	0.000
468	X	470	ASP	-1	-0.778	-0.861	61.206	-0.022	-0.022	0.000	0.000	0.000	0.000
469	X	471	SER	0	0.041	0.012	62.618	-0.001	-0.001	0.000	0.000	0.000	0.000
470	X	472	ARG	1	0.799	0.887	64.426	0.021	0.021	0.000	0.000	0.000	0.000
471	X	473	LYS	1	0.780	0.899	59.091	0.025	0.025	0.000	0.000	0.000	0.000
472	X	474	SER	0	-0.046	-0.039	59.539	0.000	0.000	0.000	0.000	0.000	0.000
473	X	475	ILE	0	0.040	0.026	52.874	-0.001	-0.001	0.000	0.000	0.000	0.000
474	X	476	SER	0	-0.077	-0.050	55.198	0.000	0.000	0.000	0.000	0.000	0.000
475	X	477	MET	0	0.012	0.005	49.679	-0.001	-0.001	0.000	0.000	0.000	0.000
476	X	478	THR	0	-0.040	-0.017	49.318	0.002	0.002	0.000	0.000	0.000	0.000
477	X	479	VAL	0	0.031	0.015	45.623	-0.002	-0.002	0.000	0.000	0.000	0.000
478	X	480	SER	0	-0.072	-0.076	46.164	0.003	0.003	0.000	0.000	0.000	0.000
479	X	481	ASN	0	-0.047	-0.037	43.175	-0.001	-0.001	0.000	0.000	0.000	0.000
480	X	482	VAL	0	0.005	0.018	42.072	-0.004	-0.004	0.000	0.000	0.000	0.000
481	X	483	VAL	0	0.011	0.001	38.905	0.003	0.003	0.000	0.000	0.000	0.000
482	X	484	CYS	0	-0.039	0.010	39.074	-0.003	-0.003	0.000	0.000	0.000	0.000
483	X	485	GLU	-1	-0.767	-0.876	34.257	-0.100	-0.100	0.000	0.000	0.000	0.000
484	X	486	GLY	0	-0.012	-0.006	37.166	-0.001	-0.001	0.000	0.000	0.000	0.000
485	X	487	LEU	0	-0.011	-0.020	38.195	0.002	0.002	0.000	0.000	0.000	0.000
486	X	489	PRO	0	-0.004	0.004	41.267	0.003	0.003	0.000	0.000	0.000	0.000
487	X	490	SER	0	0.009	0.007	44.278	-0.001	-0.001	0.000	0.000	0.000	0.000
488	X	491	LEU	0	-0.001	0.006	46.441	-0.002	-0.002	0.000	0.000	0.000	0.000
489	X	492	PHE	0	0.009	-0.013	48.079	-0.001	-0.001	0.000	0.000	0.000	0.000
490	X	493	ARG	1	0.799	0.890	48.398	0.036	0.036	0.000	0.000	0.000	0.000
491	X	494	ILE	0	-0.004	0.009	50.720	-0.001	-0.001	0.000	0.000	0.000	0.000
492	X	495	THR	0	0.022	0.005	53.261	0.002	0.002	0.000	0.000	0.000	0.000
493	X	496	PRO	0	-0.008	-0.014	55.533	-0.001	-0.001	0.000	0.000	0.000	0.000
494	X	497	LEU	0	-0.002	0.023	54.233	0.002	0.002	0.000	0.000	0.000	0.000
495	X	498	GLN	0	0.012	0.020	55.178	0.002	0.002	0.000	0.000	0.000	0.000
496	X	499	ASN	0	-0.009	0.005	59.399	0.000	0.000	0.000	0.000	0.000	0.000
497	X	500	TYR	0	0.031	0.012	53.110	-0.001	-0.001	0.000	0.000	0.000	0.000
498	X	501	LYS	1	0.935	0.957	58.102	0.033	0.033	0.000	0.000	0.000	0.000
499	X	502	ASN	0	-0.034	-0.020	58.182	-0.001	-0.001	0.000	0.000	0.000	0.000
500	X	503	PHE	0	0.045	0.032	50.737	-0.001	-0.001	0.000	0.000	0.000	0.000
501	X	504	VAL	0	-0.021	-0.003	52.728	0.000	0.000	0.000	0.000	0.000	0.000
502	X	505	VAL	0	0.034	0.018	49.471	-0.002	-0.002	0.000	0.000	0.000	0.000
503	X	506	LYS	1	0.942	0.973	49.871	0.054	0.054	0.000	0.000	0.000	0.000
504	X	507	ASN	0	-0.050	-0.028	47.006	0.000	0.000	0.000	0.000	0.000	0.000
505	X	508	VAL	0	0.029	0.020	45.813	-0.003	-0.003	0.000	0.000	0.000	0.000
506	X	509	ALA	0	0.014	0.004	43.346	0.003	0.003	0.000	0.000	0.000	0.000
507	X	510	PHE	0	0.061	0.023	43.047	-0.003	-0.003	0.000	0.000	0.000	0.000
508	X	511	PRO	0	-0.031	-0.018	40.274	0.004	0.004	0.000	0.000	0.000	0.000
509	X	512	ASP	-1	-0.842	-0.924	38.660	-0.069	-0.069	0.000	0.000	0.000	0.000
510	X	513	GLY	0	-0.012	0.001	41.931	0.003	0.003	0.000	0.000	0.000	0.000
511	X	514	LEU	0	-0.040	-0.009	43.749	-0.002	-0.002	0.000	0.000	0.000	0.000
512	X	515	GLN	0	0.004	0.000	41.506	0.004	0.004	0.000	0.000	0.000	0.000
513	X	516	THR	0	0.005	-0.003	45.905	0.001	0.001	0.000	0.000	0.000	0.000
514	X	517	ASN	0	-0.026	-0.014	44.356	0.003	0.003	0.000	0.000	0.000	0.000
515	X	518	SER	0	0.011	-0.004	48.313	0.000	0.000	0.000	0.000	0.000	0.000
516	X	519	ILE	0	0.002	0.018	44.670	0.001	0.001	0.000	0.000	0.000	0.000
517	X	520	GLY	0	0.040	0.020	48.686	0.000	0.000	0.000	0.000	0.000	0.000
518	X	521	THR	0	-0.019	-0.031	43.893	0.001	0.001	0.000	0.000	0.000	0.000
519	X	522	GLY	0	0.011	0.018	47.122	-0.002	-0.002	0.000	0.000	0.000	0.000
520	X	523	GLU	-1	-0.858	-0.915	48.352	-0.028	-0.028	0.000	0.000	0.000	0.000
521	X	524	SER	0	-0.017	-0.014	51.018	-0.002	-0.002	0.000	0.000	0.000	0.000
522	X	525	ILE	0	-0.024	-0.011	52.240	0.001	0.001	0.000	0.000	0.000	0.000
523	X	526	ILE	0	-0.005	-0.011	54.280	-0.001	-0.001	0.000	0.000	0.000	0.000
524	X	527	PRO	0	0.047	0.034	56.945	0.001	0.001	0.000	0.000	0.000	0.000
525	X	528	ALA	0	0.028	0.025	60.007	-0.001	-0.001	0.000	0.000	0.000	0.000
526	X	529	ALA	0	0.001	0.002	61.673	0.000	0.000	0.000	0.000	0.000	0.000
527	X	530	SER	0	-0.049	-0.027	63.781	0.000	0.000	0.000	0.000	0.000	0.000
528	X	531	GLY	0	0.001	-0.002	67.127	0.000	0.000	0.000	0.000	0.000	0.000
529	X	532	LEU	0	-0.065	-0.020	61.142	0.000	0.000	0.000	0.000	0.000	0.000
530	X	533	THR	0	0.011	0.010	62.324	0.000	0.000	0.000	0.000	0.000	0.000
531	X	534	MET	0	-0.047	-0.018	57.809	-0.002	-0.002	0.000	0.000	0.000	0.000
532	X	535	GLY	0	0.036	0.022	60.438	0.000	0.000	0.000	0.000	0.000	0.000
533	X	536	LEU	0	-0.067	-0.032	54.835	-0.001	-0.001	0.000	0.000	0.000	0.000
534	X	537	ALA	0	-0.003	-0.016	56.555	0.001	0.001	0.000	0.000	0.000	0.000
535	X	538	ILE	0	0.018	0.022	52.937	-0.002	-0.002	0.000	0.000	0.000	0.000
536	X	539	SER	0	-0.040	-0.027	53.477	0.001	0.001	0.000	0.000	0.000	0.000
537	X	540	ALA	0	-0.011	-0.018	50.919	-0.002	-0.002	0.000	0.000	0.000	0.000
538	X	541	TRP	0	0.039	0.041	48.755	-0.002	-0.002	0.000	0.000	0.000	0.000
539	X	542	THR	0	-0.036	-0.034	47.736	0.001	0.001	0.000	0.000	0.000	0.000
540	X	543	ILE	0	0.044	0.019	47.141	-0.002	-0.002	0.000	0.000	0.000	0.000
541	X	544	GLY	0	0.052	0.042	46.246	0.002	0.002	0.000	0.000	0.000	0.000
542	X	545	GLY	0	-0.034	-0.019	46.798	0.001	0.001	0.000	0.000	0.000	0.000
543	X	546	GLN	0	-0.064	-0.024	48.026	0.003	0.003	0.000	0.000	0.000	0.000
544	X	547	LYS	1	0.906	0.941	51.130	0.040	0.040	0.000	0.000	0.000	0.000
545	X	548	VAL	0	0.020	0.022	52.053	0.002	0.002	0.000	0.000	0.000	0.000
546	X	549	THR	0	-0.042	-0.061	54.828	-0.001	-0.001	0.000	0.000	0.000	0.000
547	X	550	MET	0	0.021	0.007	58.608	0.000	0.000	0.000	0.000	0.000	0.000
548	X	551	GLU	-1	-0.897	-0.921	61.259	-0.029	-0.029	0.000	0.000	0.000	0.000
549	X	552	ASN	0	-0.045	-0.012	56.494	0.000	0.000	0.000	0.000	0.000	0.000
550	X	553	PHE	0	0.061	0.028	56.429	-0.001	-0.001	0.000	0.000	0.000	0.000
551	X	554	GLN	0	0.014	0.010	56.578	-0.001	-0.001	0.000	0.000	0.000	0.000
552	X	555	ALA	0	0.041	0.012	56.611	-0.001	-0.001	0.000	0.000	0.000	0.000
553	X	556	ASN	0	-0.023	-0.012	56.352	-0.001	-0.001	0.000	0.000	0.000	0.000
554	X	557	SER	0	-0.023	-0.013	57.009	0.000	0.000	0.000	0.000	0.000	0.000
555	X	558	LEU	0	-0.013	0.000	51.293	0.000	0.000	0.000	0.000	0.000	0.000
556	X	559	GLY	0	-0.008	-0.011	52.186	-0.002	-0.002	0.000	0.000	0.000	0.000
557	X	560	GLN	0	-0.033	-0.015	49.556	0.000	0.000	0.000	0.000	0.000	0.000
558	X	561	PHE	0	-0.008	-0.013	54.048	0.000	0.000	0.000	0.000	0.000	0.000
559	X	562	ASN	0	-0.068	-0.037	55.651	0.002	0.002	0.000	0.000	0.000	0.000
560	X	563	ILE	0	-0.029	-0.005	57.777	0.000	0.000	0.000	0.000	0.000	0.000
561	X	564	ASP	-1	-0.789	-0.880	59.100	-0.021	-0.021	0.000	0.000	0.000	0.000
562	X	565	GLY	0	0.016	0.002	62.399	0.000	0.000	0.000	0.000	0.000	0.000
563	X	566	SER	0	-0.106	-0.086	65.282	0.000	0.000	0.000	0.000	0.000	0.000
564	X	567	TYR	0	-0.023	-0.031	60.938	0.000	0.000	0.000	0.000	0.000	0.000
565	X	568	TRP	0	-0.076	-0.033	63.736	-0.001	-0.001	0.000	0.000	0.000	0.000
566	X	569	GLY	0	0.007	-0.001	65.398	0.001	0.001	0.000	0.000	0.000	0.000
567	X	570	GLU	-1	-0.859	-0.928	63.696	-0.026	-0.026	0.000	0.000	0.000	0.000
568	X	571	TRP	0	-0.014	0.000	59.626	-0.002	-0.002	0.000	0.000	0.000	0.000
569	X	572	GLN	0	-0.030	-0.025	59.942	0.000	0.000	0.000	0.000	0.000	0.000
570	X	573	ILE	0	0.018	0.015	55.903	-0.001	-0.001	0.000	0.000	0.000	0.000
571	X	574	SER	0	-0.020	-0.009	56.495	-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)