FMO DATABASE

FMODB ID: 3QVRL

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	571
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12343583.037601
FMO2-HF: Nuclear repulsion	12124340.823949
FMO2-HF: Total energy	-219242.213652
FMO2-MP2: Total energy	-219881.40695

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.
-1.522	0.445	-0.02	-0.947	-1	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 : -0.020 / q_NPA : -0.016

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	0.021	0.038	3.805	0.251	2.218	-0.020	-0.947	-1.000	0.003
4	X	6	ASN	0	-0.014	-0.012	6.813	-0.067	-0.067	0.000	0.000	0.000	0.000
5	X	7	THR	0	-0.009	0.002	9.910	0.087	0.087	0.000	0.000	0.000	0.000
6	X	8	HIS	1	0.837	0.910	12.857	0.321	0.321	0.000	0.000	0.000	0.000
7	X	9	CYM	-1	-0.869	-0.919	16.579	-0.403	-0.403	0.000	0.000	0.000	0.000
8	X	10	GLY	0	-0.015	0.002	19.306	0.018	0.018	0.000	0.000	0.000	0.000
9	X	11	ALA	0	-0.004	-0.007	22.847	-0.005	-0.005	0.000	0.000	0.000	0.000
10	X	12	ASP	-1	-0.853	-0.901	23.571	-0.160	-0.160	0.000	0.000	0.000	0.000
11	X	13	PHE	0	-0.007	-0.031	17.967	0.011	0.011	0.000	0.000	0.000	0.000
12	X	14	CYS	0	0.001	0.000	19.418	-0.028	-0.028	0.000	0.000	0.000	0.000
13	X	15	THR	0	-0.018	-0.017	14.103	0.018	0.018	0.000	0.000	0.000	0.000
14	X	16	TRP	0	0.040	0.003	13.658	-0.005	-0.005	0.000	0.000	0.000	0.000
15	X	17	TRP	0	0.048	0.001	5.224	0.557	0.557	0.000	0.000	0.000	0.000
16	X	18	HIS	0	0.012	0.020	9.188	0.311	0.311	0.000	0.000	0.000	0.000
17	X	19	ASP	-1	-0.958	-0.973	6.401	-2.067	-2.067	0.000	0.000	0.000	0.000
18	X	20	SER	0	0.004	0.007	6.812	-0.184	-0.184	0.000	0.000	0.000	0.000
19	X	21	GLY	0	0.002	0.009	8.040	0.360	0.360	0.000	0.000	0.000	0.000
20	X	22	GLU	-1	-0.815	-0.910	8.553	-0.552	-0.552	0.000	0.000	0.000	0.000
21	X	23	ILE	0	0.006	0.009	9.568	0.091	0.091	0.000	0.000	0.000	0.000
22	X	24	ASN	0	0.007	-0.011	12.196	0.112	0.112	0.000	0.000	0.000	0.000
23	X	25	THR	0	0.019	0.011	15.828	-0.011	-0.011	0.000	0.000	0.000	0.000
24	X	26	GLN	0	-0.032	-0.011	19.000	0.029	0.029	0.000	0.000	0.000	0.000
25	X	27	THR	0	-0.008	0.004	20.122	0.007	0.007	0.000	0.000	0.000	0.000
26	X	28	PRO	0	0.021	0.019	19.950	-0.027	-0.027	0.000	0.000	0.000	0.000
27	X	29	VAL	0	-0.022	0.007	15.112	0.008	0.008	0.000	0.000	0.000	0.000
28	X	30	GLN	0	-0.017	-0.015	14.809	0.048	0.048	0.000	0.000	0.000	0.000
29	X	31	PRO	0	0.023	0.000	16.684	-0.048	-0.048	0.000	0.000	0.000	0.000
30	X	32	GLY	0	0.023	0.013	15.423	0.000	0.000	0.000	0.000	0.000	0.000
31	X	33	ASN	0	-0.013	-0.005	11.887	-0.177	-0.177	0.000	0.000	0.000	0.000
32	X	34	VAL	0	-0.023	-0.009	12.373	0.127	0.127	0.000	0.000	0.000	0.000
33	X	35	ARG	1	0.842	0.926	12.424	0.217	0.217	0.000	0.000	0.000	0.000
34	X	36	GLN	0	0.015	0.006	7.201	-0.118	-0.118	0.000	0.000	0.000	0.000
35	X	37	SER	0	-0.009	-0.001	12.367	0.112	0.112	0.000	0.000	0.000	0.000
36	X	38	HIS	1	0.839	0.899	12.324	0.134	0.134	0.000	0.000	0.000	0.000
37	X	39	LYS	1	0.867	0.954	14.178	0.085	0.085	0.000	0.000	0.000	0.000
38	X	40	TYR	0	-0.004	-0.012	14.803	0.081	0.081	0.000	0.000	0.000	0.000
39	X	41	SER	0	-0.001	0.008	10.766	-0.109	-0.109	0.000	0.000	0.000	0.000
40	X	42	VAL	0	0.025	0.000	12.651	0.078	0.078	0.000	0.000	0.000	0.000
41	X	43	GLN	0	0.002	0.001	12.094	-0.041	-0.041	0.000	0.000	0.000	0.000
42	X	44	VAL	0	0.016	0.007	14.862	0.034	0.034	0.000	0.000	0.000	0.000
43	X	45	SER	0	0.003	0.019	17.215	0.004	0.004	0.000	0.000	0.000	0.000
44	X	46	LEU	0	0.046	0.024	19.666	-0.005	-0.005	0.000	0.000	0.000	0.000
45	X	47	ALA	0	0.019	0.002	23.155	0.022	0.022	0.000	0.000	0.000	0.000
46	X	48	GLY	0	-0.045	-0.019	24.832	0.003	0.003	0.000	0.000	0.000	0.000
47	X	49	THR	0	-0.088	-0.051	22.312	0.013	0.013	0.000	0.000	0.000	0.000
48	X	50	ASN	0	-0.031	-0.012	19.342	0.008	0.008	0.000	0.000	0.000	0.000
49	X	51	ASN	0	0.008	0.011	17.117	0.055	0.055	0.000	0.000	0.000	0.000
50	X	52	PHE	0	-0.027	-0.016	14.730	-0.047	-0.047	0.000	0.000	0.000	0.000
51	X	53	HIS	0	-0.061	-0.023	12.967	0.030	0.030	0.000	0.000	0.000	0.000
52	X	54	ASP	-1	-0.813	-0.906	8.436	-0.247	-0.247	0.000	0.000	0.000	0.000
53	X	55	SER	0	-0.015	-0.023	11.553	-0.078	-0.078	0.000	0.000	0.000	0.000
54	X	56	PHE	0	-0.009	-0.001	8.925	0.045	0.045	0.000	0.000	0.000	0.000
55	X	57	VAL	0	-0.039	0.008	11.908	0.147	0.147	0.000	0.000	0.000	0.000
56	X	58	TYR	0	0.011	-0.018	13.215	-0.069	-0.069	0.000	0.000	0.000	0.000
57	X	59	GLU	-1	-0.782	-0.893	15.557	-0.220	-0.220	0.000	0.000	0.000	0.000
58	X	60	SER	0	-0.042	-0.021	17.517	-0.017	-0.017	0.000	0.000	0.000	0.000
59	X	61	ILE	0	0.015	-0.003	20.168	0.022	0.022	0.000	0.000	0.000	0.000
60	X	62	PRO	0	0.056	0.026	22.974	-0.005	-0.005	0.000	0.000	0.000	0.000
61	X	63	ARG	1	0.817	0.891	26.235	0.101	0.101	0.000	0.000	0.000	0.000
62	X	64	ASN	0	0.005	0.004	23.351	-0.010	-0.010	0.000	0.000	0.000	0.000
63	X	65	GLY	0	-0.014	0.005	22.615	-0.023	-0.023	0.000	0.000	0.000	0.000
64	X	66	ASN	0	0.060	0.011	23.605	0.010	0.010	0.000	0.000	0.000	0.000
65	X	67	GLY	0	0.032	0.028	26.578	0.015	0.015	0.000	0.000	0.000	0.000
66	X	68	ARG	1	0.840	0.912	29.086	0.072	0.072	0.000	0.000	0.000	0.000
67	X	69	ILE	0	-0.035	-0.006	29.201	0.007	0.007	0.000	0.000	0.000	0.000
68	X	70	TYR	0	0.014	0.005	33.172	-0.004	-0.004	0.000	0.000	0.000	0.000
69	X	71	ALA	0	0.040	0.009	34.052	-0.002	-0.002	0.000	0.000	0.000	0.000
70	X	72	PRO	0	0.018	0.012	29.547	0.000	0.000	0.000	0.000	0.000	0.000
71	X	73	THR	0	-0.048	-0.028	28.701	-0.011	-0.011	0.000	0.000	0.000	0.000
72	X	74	ASP	-1	-0.828	-0.887	30.531	-0.097	-0.097	0.000	0.000	0.000	0.000
73	X	75	PRO	0	-0.027	-0.021	28.291	-0.010	-0.010	0.000	0.000	0.000	0.000
74	X	76	PRO	0	0.040	0.028	24.321	0.005	0.005	0.000	0.000	0.000	0.000
75	X	77	ASN	0	-0.083	-0.051	25.129	0.011	0.011	0.000	0.000	0.000	0.000
76	X	78	SER	0	-0.021	-0.022	29.215	0.012	0.012	0.000	0.000	0.000	0.000
77	X	79	ASN	0	-0.083	-0.043	32.353	0.004	0.004	0.000	0.000	0.000	0.000
78	X	80	THR	0	0.014	-0.008	34.681	0.005	0.005	0.000	0.000	0.000	0.000
79	X	81	LEU	0	-0.049	-0.010	35.215	0.002	0.002	0.000	0.000	0.000	0.000
80	X	82	ASP	-1	-0.825	-0.905	37.540	-0.053	-0.053	0.000	0.000	0.000	0.000
81	X	83	SER	0	-0.039	-0.037	40.316	-0.003	-0.003	0.000	0.000	0.000	0.000
82	X	84	SER	0	-0.074	-0.037	41.371	0.000	0.000	0.000	0.000	0.000	0.000
83	X	85	VAL	0	-0.010	0.009	38.619	0.000	0.000	0.000	0.000	0.000	0.000
84	X	86	ASP	-1	-0.834	-0.921	38.547	-0.072	-0.072	0.000	0.000	0.000	0.000
85	X	87	ASP	-1	-0.780	-0.898	33.408	-0.102	-0.102	0.000	0.000	0.000	0.000
86	X	88	GLY	0	0.031	0.022	34.892	-0.008	-0.008	0.000	0.000	0.000	0.000
87	X	89	ILE	0	-0.087	-0.029	30.196	-0.003	-0.003	0.000	0.000	0.000	0.000
88	X	90	SER	0	0.020	-0.001	33.701	0.006	0.006	0.000	0.000	0.000	0.000
89	X	91	ILE	0	0.001	0.000	33.259	-0.001	-0.001	0.000	0.000	0.000	0.000
90	X	92	GLU	-1	-0.743	-0.865	29.228	-0.081	-0.081	0.000	0.000	0.000	0.000
91	X	93	PRO	0	-0.010	-0.015	27.161	-0.001	-0.001	0.000	0.000	0.000	0.000
92	X	94	SER	0	-0.084	-0.033	27.304	0.005	0.005	0.000	0.000	0.000	0.000
93	X	95	ILE	0	-0.016	-0.004	28.666	0.008	0.008	0.000	0.000	0.000	0.000
94	X	96	GLY	0	-0.005	0.005	24.988	0.004	0.004	0.000	0.000	0.000	0.000
95	X	97	LEU	0	-0.025	-0.001	24.016	-0.011	-0.011	0.000	0.000	0.000	0.000
96	X	98	ASN	0	-0.091	-0.056	20.250	-0.036	-0.036	0.000	0.000	0.000	0.000
97	X	99	MET	0	-0.007	0.011	22.336	0.012	0.012	0.000	0.000	0.000	0.000
98	X	100	ALA	0	0.016	0.016	17.364	-0.035	-0.035	0.000	0.000	0.000	0.000
99	X	101	TRP	0	-0.004	-0.009	18.100	0.035	0.035	0.000	0.000	0.000	0.000
100	X	102	SER	0	-0.001	-0.006	15.391	-0.056	-0.056	0.000	0.000	0.000	0.000
101	X	103	GLN	0	0.024	0.026	17.809	0.095	0.095	0.000	0.000	0.000	0.000
102	X	104	PHE	0	-0.004	0.013	18.122	-0.042	-0.042	0.000	0.000	0.000	0.000
103	X	105	GLU	-1	-0.837	-0.890	20.051	-0.280	-0.280	0.000	0.000	0.000	0.000
104	X	106	TYR	0	-0.092	-0.076	22.639	-0.004	-0.004	0.000	0.000	0.000	0.000
105	X	107	SER	0	-0.034	-0.029	25.246	0.010	0.010	0.000	0.000	0.000	0.000
106	X	108	HIS	0	-0.018	-0.003	27.261	0.020	0.020	0.000	0.000	0.000	0.000
107	X	109	ASP	-1	-0.859	-0.919	26.939	-0.073	-0.073	0.000	0.000	0.000	0.000
108	X	110	VAL	0	-0.015	-0.007	22.428	0.002	0.002	0.000	0.000	0.000	0.000
109	X	111	ASP	-1	-0.824	-0.903	21.875	0.000	0.000	0.000	0.000	0.000	0.000
110	X	112	VAL	0	-0.004	-0.014	19.217	-0.016	-0.016	0.000	0.000	0.000	0.000
111	X	113	LYS	1	0.831	0.908	15.113	-0.220	-0.220	0.000	0.000	0.000	0.000
112	X	114	ILE	0	-0.001	-0.005	16.490	-0.032	-0.032	0.000	0.000	0.000	0.000
113	X	115	LEU	0	-0.005	-0.002	12.884	0.045	0.045	0.000	0.000	0.000	0.000
114	X	116	ALA	0	0.026	0.015	14.880	-0.064	-0.064	0.000	0.000	0.000	0.000
115	X	117	THR	0	-0.011	-0.020	10.629	0.057	0.057	0.000	0.000	0.000	0.000
116	X	118	ASP	-1	-0.869	-0.886	12.423	0.081	0.081	0.000	0.000	0.000	0.000
117	X	119	GLY	0	-0.025	-0.007	15.158	0.005	0.005	0.000	0.000	0.000	0.000
118	X	120	SER	0	-0.095	-0.092	17.198	-0.007	-0.007	0.000	0.000	0.000	0.000
119	X	121	SER	0	-0.024	-0.008	18.902	0.022	0.022	0.000	0.000	0.000	0.000
120	X	122	LEU	0	-0.003	-0.010	18.349	-0.017	-0.017	0.000	0.000	0.000	0.000
121	X	123	GLY	0	0.023	0.028	22.064	-0.016	-0.016	0.000	0.000	0.000	0.000
122	X	124	SER	0	-0.014	0.001	24.752	0.005	0.005	0.000	0.000	0.000	0.000
123	X	125	PRO	0	0.054	-0.002	26.652	-0.010	-0.010	0.000	0.000	0.000	0.000
124	X	126	SER	0	-0.080	-0.031	27.976	-0.010	-0.010	0.000	0.000	0.000	0.000
125	X	127	ASP	-1	-0.899	-0.945	28.046	0.033	0.033	0.000	0.000	0.000	0.000
126	X	128	VAL	0	-0.028	-0.010	25.564	-0.006	-0.006	0.000	0.000	0.000	0.000
127	X	129	VAL	0	-0.032	-0.013	28.324	0.001	0.001	0.000	0.000	0.000	0.000
128	X	130	ILE	0	-0.017	-0.013	26.738	-0.007	-0.007	0.000	0.000	0.000	0.000
129	X	131	ARG	1	0.844	0.951	29.553	0.058	0.058	0.000	0.000	0.000	0.000
130	X	132	PRO	0	0.028	-0.012	29.986	-0.012	-0.012	0.000	0.000	0.000	0.000
131	X	133	VAL	0	0.004	-0.008	33.584	0.001	0.001	0.000	0.000	0.000	0.000
132	X	134	SER	0	-0.046	-0.019	35.494	0.003	0.003	0.000	0.000	0.000	0.000
133	X	135	ILE	0	-0.065	-0.021	33.081	0.002	0.002	0.000	0.000	0.000	0.000
134	X	136	SER	0	0.002	0.008	33.276	0.000	0.000	0.000	0.000	0.000	0.000
135	X	137	TYR	0	0.030	0.010	28.833	-0.007	-0.007	0.000	0.000	0.000	0.000
136	X	138	ALA	0	-0.028	-0.005	29.900	0.007	0.007	0.000	0.000	0.000	0.000
137	X	139	ILE	0	0.022	0.006	25.813	-0.005	-0.005	0.000	0.000	0.000	0.000
138	X	140	SER	0	-0.051	-0.021	25.596	0.011	0.011	0.000	0.000	0.000	0.000
139	X	141	GLN	0	-0.012	-0.025	22.570	-0.010	-0.010	0.000	0.000	0.000	0.000
140	X	142	SER	0	-0.039	-0.020	19.047	-0.011	-0.011	0.000	0.000	0.000	0.000
141	X	143	ASP	-1	-0.897	-0.966	21.464	0.173	0.173	0.000	0.000	0.000	0.000
142	X	144	ASP	-1	-0.853	-0.900	15.907	0.298	0.298	0.000	0.000	0.000	0.000
143	X	145	GLY	0	0.006	0.007	18.142	0.015	0.015	0.000	0.000	0.000	0.000
144	X	146	GLY	0	-0.021	-0.009	18.344	-0.024	-0.024	0.000	0.000	0.000	0.000
145	X	147	ILE	0	-0.011	0.003	19.033	-0.007	-0.007	0.000	0.000	0.000	0.000
146	X	148	VAL	0	-0.003	-0.010	20.223	-0.015	-0.015	0.000	0.000	0.000	0.000
147	X	149	ILE	0	0.007	0.004	22.327	0.003	0.003	0.000	0.000	0.000	0.000
148	X	150	ARG	1	0.880	0.939	24.115	0.009	0.009	0.000	0.000	0.000	0.000
149	X	151	VAL	0	-0.015	-0.019	24.763	0.000	0.000	0.000	0.000	0.000	0.000
150	X	152	PRO	0	-0.005	-0.005	27.296	-0.005	-0.005	0.000	0.000	0.000	0.000
151	X	153	ALA	0	0.014	0.019	29.773	-0.011	-0.011	0.000	0.000	0.000	0.000
152	X	154	ASP	-1	-0.818	-0.915	30.700	-0.085	-0.085	0.000	0.000	0.000	0.000
153	X	155	ALA	0	-0.022	-0.006	31.563	-0.010	-0.010	0.000	0.000	0.000	0.000
154	X	156	ASN	0	-0.032	-0.013	33.276	-0.009	-0.009	0.000	0.000	0.000	0.000
155	X	157	GLY	0	-0.046	-0.008	29.311	-0.009	-0.009	0.000	0.000	0.000	0.000
156	X	158	ARG	1	0.820	0.895	27.688	0.102	0.102	0.000	0.000	0.000	0.000
157	X	159	LYS	1	0.858	0.931	26.756	0.151	0.151	0.000	0.000	0.000	0.000
158	X	160	PHE	0	-0.002	0.008	24.493	0.012	0.012	0.000	0.000	0.000	0.000
159	X	161	SER	0	-0.025	-0.021	25.390	-0.022	-0.022	0.000	0.000	0.000	0.000
160	X	162	VAL	0	0.012	-0.004	23.087	0.016	0.016	0.000	0.000	0.000	0.000
161	X	163	GLU	-1	-0.765	-0.842	24.450	-0.079	-0.079	0.000	0.000	0.000	0.000
162	X	164	PHE	0	0.078	0.028	21.367	0.012	0.012	0.000	0.000	0.000	0.000
163	X	165	LYS	1	1.001	0.995	26.221	-0.011	-0.011	0.000	0.000	0.000	0.000
164	X	166	THR	0	-0.047	-0.035	25.964	-0.006	-0.006	0.000	0.000	0.000	0.000
165	X	167	ASP	-1	-0.757	-0.876	23.772	-0.049	-0.049	0.000	0.000	0.000	0.000
166	X	168	LEU	0	-0.069	-0.015	26.158	-0.011	-0.011	0.000	0.000	0.000	0.000
167	X	169	TYR	0	0.055	0.036	29.381	0.010	0.010	0.000	0.000	0.000	0.000
168	X	170	THR	0	-0.041	-0.033	31.151	-0.003	-0.003	0.000	0.000	0.000	0.000
169	X	171	PHE	0	0.018	0.006	31.212	0.002	0.002	0.000	0.000	0.000	0.000
170	X	172	LEU	0	-0.023	-0.001	36.228	0.002	0.002	0.000	0.000	0.000	0.000
171	X	173	SER	0	-0.007	-0.013	39.655	-0.002	-0.002	0.000	0.000	0.000	0.000
172	X	174	ASP	-1	-0.824	-0.918	42.184	-0.027	-0.027	0.000	0.000	0.000	0.000
173	X	175	GLY	0	-0.032	-0.019	44.830	0.002	0.002	0.000	0.000	0.000	0.000
174	X	176	ASN	0	-0.077	-0.039	45.606	-0.003	-0.003	0.000	0.000	0.000	0.000
175	X	177	GLU	-1	-0.950	-0.977	41.112	-0.039	-0.039	0.000	0.000	0.000	0.000
176	X	178	TYR	0	-0.045	-0.053	35.705	0.001	0.001	0.000	0.000	0.000	0.000
177	X	179	VAL	0	-0.001	0.007	39.366	0.001	0.001	0.000	0.000	0.000	0.000
178	X	180	THR	0	-0.003	-0.017	36.007	0.000	0.000	0.000	0.000	0.000	0.000
179	X	181	SER	0	-0.047	-0.023	38.028	0.004	0.004	0.000	0.000	0.000	0.000
180	X	182	GLY	0	0.017	0.014	40.804	-0.001	-0.001	0.000	0.000	0.000	0.000
181	X	183	GLY	0	0.038	0.013	42.919	-0.002	-0.002	0.000	0.000	0.000	0.000
182	X	184	SER	0	-0.050	-0.031	44.149	0.003	0.003	0.000	0.000	0.000	0.000
183	X	185	VAL	0	0.003	0.000	39.115	-0.002	-0.002	0.000	0.000	0.000	0.000
184	X	186	VAL	0	-0.036	-0.015	38.627	0.000	0.000	0.000	0.000	0.000	0.000
185	X	187	GLY	0	0.035	0.016	36.529	-0.004	-0.004	0.000	0.000	0.000	0.000
186	X	188	VAL	0	-0.045	-0.016	33.126	0.004	0.004	0.000	0.000	0.000	0.000
187	X	189	GLU	-1	-0.900	-0.963	29.955	-0.091	-0.091	0.000	0.000	0.000	0.000
188	X	190	PRO	0	-0.009	0.003	25.433	0.006	0.006	0.000	0.000	0.000	0.000
189	X	191	THR	0	0.012	0.023	24.720	-0.008	-0.008	0.000	0.000	0.000	0.000
190	X	192	ASN	0	-0.081	-0.056	20.720	-0.033	-0.033	0.000	0.000	0.000	0.000
191	X	193	ALA	0	0.045	0.029	22.505	0.006	0.006	0.000	0.000	0.000	0.000
192	X	194	LEU	0	0.028	0.012	18.115	-0.028	-0.028	0.000	0.000	0.000	0.000
193	X	195	VAL	0	-0.024	-0.014	21.451	0.023	0.023	0.000	0.000	0.000	0.000
194	X	196	ILE	0	-0.003	-0.002	19.797	-0.037	-0.037	0.000	0.000	0.000	0.000
195	X	197	PHE	0	-0.030	-0.030	21.804	0.023	0.023	0.000	0.000	0.000	0.000
196	X	198	ALA	0	0.050	0.033	22.507	-0.028	-0.028	0.000	0.000	0.000	0.000
197	X	199	SER	0	-0.010	-0.025	24.203	0.029	0.029	0.000	0.000	0.000	0.000
198	X	200	PRO	0	0.029	0.036	25.899	-0.008	-0.008	0.000	0.000	0.000	0.000
199	X	201	PHE	0	0.029	-0.005	23.956	-0.008	-0.008	0.000	0.000	0.000	0.000
200	X	202	LEU	0	-0.025	-0.007	27.797	0.013	0.013	0.000	0.000	0.000	0.000
201	X	203	PRO	0	0.050	0.021	30.149	0.006	0.006	0.000	0.000	0.000	0.000
202	X	204	SER	0	0.035	0.009	33.327	-0.005	-0.005	0.000	0.000	0.000	0.000
203	X	205	GLY	0	-0.013	-0.005	34.476	-0.004	-0.004	0.000	0.000	0.000	0.000
204	X	206	MET	0	-0.019	-0.011	32.850	0.001	0.001	0.000	0.000	0.000	0.000
205	X	207	ILE	0	0.022	0.026	29.144	-0.014	-0.014	0.000	0.000	0.000	0.000
206	X	208	PRO	0	-0.005	0.018	30.473	0.012	0.012	0.000	0.000	0.000	0.000
207	X	209	HIS	0	-0.026	-0.022	32.208	-0.001	-0.001	0.000	0.000	0.000	0.000
208	X	210	MET	0	-0.020	-0.001	27.552	0.004	0.004	0.000	0.000	0.000	0.000
209	X	211	THR	0	-0.016	-0.009	32.705	0.002	0.002	0.000	0.000	0.000	0.000
210	X	212	PRO	0	0.060	0.006	32.263	-0.004	-0.004	0.000	0.000	0.000	0.000
211	X	213	ASP	-1	-0.888	-0.934	33.727	-0.131	-0.131	0.000	0.000	0.000	0.000
212	X	214	ASN	0	-0.037	-0.005	35.004	-0.008	-0.008	0.000	0.000	0.000	0.000
213	X	215	THR	0	0.033	-0.012	30.016	-0.002	-0.002	0.000	0.000	0.000	0.000
214	X	216	GLN	0	-0.074	-0.028	29.582	0.009	0.009	0.000	0.000	0.000	0.000
215	X	217	THR	0	-0.012	-0.018	24.957	-0.009	-0.009	0.000	0.000	0.000	0.000
216	X	218	MET	0	-0.020	0.007	24.280	0.012	0.012	0.000	0.000	0.000	0.000
217	X	219	THR	0	-0.011	-0.011	20.911	-0.016	-0.016	0.000	0.000	0.000	0.000
218	X	220	PRO	0	-0.023	-0.007	17.069	0.016	0.016	0.000	0.000	0.000	0.000
219	X	221	GLY	0	0.027	0.016	18.745	0.002	0.002	0.000	0.000	0.000	0.000
220	X	222	PRO	0	-0.066	-0.029	19.589	0.007	0.007	0.000	0.000	0.000	0.000
221	X	223	ILE	0	0.008	-0.001	22.578	0.009	0.009	0.000	0.000	0.000	0.000
222	X	224	ASN	0	-0.029	-0.021	25.625	0.012	0.012	0.000	0.000	0.000	0.000
223	X	225	ASN	0	0.020	-0.017	28.702	-0.013	-0.013	0.000	0.000	0.000	0.000
224	X	226	GLY	0	-0.006	0.003	32.206	0.005	0.005	0.000	0.000	0.000	0.000
225	X	227	ASP	-1	-0.830	-0.910	27.575	-0.223	-0.223	0.000	0.000	0.000	0.000
226	X	228	TRP	0	-0.034	-0.031	29.785	-0.011	-0.011	0.000	0.000	0.000	0.000
227	X	229	GLY	0	-0.020	0.000	30.916	0.002	0.002	0.000	0.000	0.000	0.000
228	X	230	ALA	0	-0.022	-0.030	34.063	0.004	0.004	0.000	0.000	0.000	0.000
229	X	231	LYS	1	0.893	0.963	33.657	0.177	0.177	0.000	0.000	0.000	0.000
230	X	232	SER	0	0.045	0.039	36.290	-0.001	-0.001	0.000	0.000	0.000	0.000
231	X	233	ILE	0	-0.021	0.001	31.065	0.001	0.001	0.000	0.000	0.000	0.000
232	X	234	LEU	0	-0.017	0.004	28.718	0.000	0.000	0.000	0.000	0.000	0.000
233	X	235	TYR	0	0.010	-0.010	23.628	-0.009	-0.009	0.000	0.000	0.000	0.000
234	X	236	PHE	0	0.018	0.007	22.532	0.002	0.002	0.000	0.000	0.000	0.000
235	X	237	PRO	0	0.037	0.021	20.598	-0.005	-0.005	0.000	0.000	0.000	0.000
236	X	238	PRO	0	0.014	0.021	16.571	-0.007	-0.007	0.000	0.000	0.000	0.000
237	X	239	GLY	0	0.032	0.015	15.018	-0.014	-0.014	0.000	0.000	0.000	0.000
238	X	240	VAL	0	-0.010	-0.001	13.805	0.048	0.048	0.000	0.000	0.000	0.000
239	X	241	TYR	0	-0.015	-0.034	16.738	0.037	0.037	0.000	0.000	0.000	0.000
240	X	242	TRP	0	-0.006	-0.001	17.472	-0.008	-0.008	0.000	0.000	0.000	0.000
241	X	243	MET	0	-0.023	0.014	22.330	0.008	0.008	0.000	0.000	0.000	0.000
242	X	244	ASN	0	0.019	0.009	24.110	-0.011	-0.011	0.000	0.000	0.000	0.000
243	X	245	GLN	0	0.034	0.005	26.116	0.013	0.013	0.000	0.000	0.000	0.000
244	X	246	ASP	-1	-0.716	-0.840	29.884	-0.134	-0.134	0.000	0.000	0.000	0.000
245	X	247	GLN	0	0.012	-0.012	33.024	-0.001	-0.001	0.000	0.000	0.000	0.000
246	X	248	SER	0	-0.068	-0.028	35.943	0.006	0.006	0.000	0.000	0.000	0.000
247	X	249	GLY	0	-0.020	0.006	33.705	0.004	0.004	0.000	0.000	0.000	0.000
248	X	250	ASN	0	-0.103	-0.051	33.088	0.001	0.001	0.000	0.000	0.000	0.000
249	X	251	SER	0	0.014	-0.006	27.743	-0.008	-0.008	0.000	0.000	0.000	0.000
250	X	252	GLY	0	-0.023	0.000	25.699	0.010	0.010	0.000	0.000	0.000	0.000
251	X	253	LYS	1	0.862	0.937	26.778	0.137	0.137	0.000	0.000	0.000	0.000
252	X	254	LEU	0	0.040	0.024	22.107	-0.010	-0.010	0.000	0.000	0.000	0.000
253	X	255	GLY	0	0.022	0.009	26.330	0.014	0.014	0.000	0.000	0.000	0.000
254	X	256	SER	0	-0.006	-0.013	28.418	0.018	0.018	0.000	0.000	0.000	0.000
255	X	257	ASN	0	0.018	-0.003	30.707	0.017	0.017	0.000	0.000	0.000	0.000
256	X	258	HIS	0	-0.014	0.025	30.555	-0.015	-0.015	0.000	0.000	0.000	0.000
257	X	259	ILE	0	0.011	0.007	27.706	0.006	0.006	0.000	0.000	0.000	0.000
258	X	260	ARG	1	0.891	0.966	32.180	0.141	0.141	0.000	0.000	0.000	0.000
259	X	261	LEU	0	-0.008	0.005	32.512	0.000	0.000	0.000	0.000	0.000	0.000
260	X	262	ASN	0	0.062	0.025	36.121	0.011	0.011	0.000	0.000	0.000	0.000
261	X	263	SER	0	0.035	0.004	38.838	-0.002	-0.002	0.000	0.000	0.000	0.000
262	X	264	ASN	0	-0.057	-0.033	39.589	0.007	0.007	0.000	0.000	0.000	0.000
263	X	265	THR	0	-0.077	-0.051	34.006	-0.001	-0.001	0.000	0.000	0.000	0.000
264	X	266	TYR	0	-0.022	-0.010	37.305	0.001	0.001	0.000	0.000	0.000	0.000
265	X	267	TRP	0	-0.026	-0.023	31.962	0.007	0.007	0.000	0.000	0.000	0.000
266	X	268	VAL	0	0.027	0.026	28.763	-0.004	-0.004	0.000	0.000	0.000	0.000
267	X	269	TYR	0	-0.041	-0.025	26.464	0.003	0.003	0.000	0.000	0.000	0.000
268	X	270	LEU	0	-0.003	-0.009	23.803	-0.014	-0.014	0.000	0.000	0.000	0.000
269	X	271	ALA	0	0.024	0.009	21.164	0.012	0.012	0.000	0.000	0.000	0.000
270	X	272	PRO	0	0.054	0.024	19.603	-0.017	-0.017	0.000	0.000	0.000	0.000
271	X	273	GLY	0	0.051	0.025	16.373	-0.032	-0.032	0.000	0.000	0.000	0.000
272	X	274	ALA	0	-0.072	-0.014	16.463	-0.069	-0.069	0.000	0.000	0.000	0.000
273	X	275	TYR	0	-0.055	-0.063	17.089	0.022	0.022	0.000	0.000	0.000	0.000
274	X	276	VAL	0	0.002	0.000	18.992	-0.016	-0.016	0.000	0.000	0.000	0.000
275	X	277	LYS	1	0.808	0.912	17.114	0.511	0.511	0.000	0.000	0.000	0.000
276	X	278	GLY	0	0.019	-0.008	22.991	0.009	0.009	0.000	0.000	0.000	0.000
277	X	279	ALA	0	0.019	0.015	26.716	0.000	0.000	0.000	0.000	0.000	0.000
278	X	280	ILE	0	0.002	0.003	29.037	0.000	0.000	0.000	0.000	0.000	0.000
279	X	281	GLU	-1	-0.820	-0.907	32.252	-0.119	-0.119	0.000	0.000	0.000	0.000
280	X	282	TYR	0	-0.024	-0.038	33.810	-0.002	-0.002	0.000	0.000	0.000	0.000
281	X	283	PHE	0	0.024	0.002	37.935	0.007	0.007	0.000	0.000	0.000	0.000
282	X	284	THR	0	-0.018	0.010	40.026	0.008	0.008	0.000	0.000	0.000	0.000
283	X	285	LYS	1	0.885	0.933	42.352	0.091	0.091	0.000	0.000	0.000	0.000
284	X	286	GLN	0	-0.005	0.014	42.258	0.005	0.005	0.000	0.000	0.000	0.000
285	X	287	ASN	0	0.056	0.012	41.898	-0.001	-0.001	0.000	0.000	0.000	0.000
286	X	288	PHE	0	-0.030	-0.005	37.589	-0.002	-0.002	0.000	0.000	0.000	0.000
287	X	289	TYR	0	0.001	-0.002	34.539	0.006	0.006	0.000	0.000	0.000	0.000
288	X	290	ALA	0	-0.008	0.025	30.953	-0.006	-0.006	0.000	0.000	0.000	0.000
289	X	291	THR	0	0.000	-0.008	30.158	0.003	0.003	0.000	0.000	0.000	0.000
290	X	292	GLY	0	0.038	0.020	26.397	-0.012	-0.012	0.000	0.000	0.000	0.000
291	X	293	HIS	1	0.699	0.812	22.461	0.273	0.273	0.000	0.000	0.000	0.000
292	X	294	GLY	0	0.039	0.034	20.900	-0.035	-0.035	0.000	0.000	0.000	0.000
293	X	295	ILE	0	-0.058	-0.031	18.526	0.036	0.036	0.000	0.000	0.000	0.000
294	X	296	LEU	0	-0.046	-0.002	22.205	-0.017	-0.017	0.000	0.000	0.000	0.000
295	X	297	SER	0	-0.037	-0.066	21.722	0.028	0.028	0.000	0.000	0.000	0.000
296	X	298	GLY	0	0.037	0.002	23.949	-0.001	-0.001	0.000	0.000	0.000	0.000
297	X	299	GLU	-1	-0.789	-0.850	19.695	-0.388	-0.388	0.000	0.000	0.000	0.000
298	X	300	ASN	0	-0.027	-0.027	22.187	0.006	0.006	0.000	0.000	0.000	0.000
299	X	301	TYR	0	-0.091	-0.049	25.500	0.010	0.010	0.000	0.000	0.000	0.000
300	X	302	VAL	0	0.004	0.026	29.170	-0.003	-0.003	0.000	0.000	0.000	0.000
301	X	303	TYR	0	0.043	0.018	31.474	-0.002	-0.002	0.000	0.000	0.000	0.000
302	X	304	GLN	0	0.026	-0.006	33.701	0.010	0.010	0.000	0.000	0.000	0.000
303	X	305	ALA	0	-0.002	0.031	33.007	0.004	0.004	0.000	0.000	0.000	0.000
304	X	306	ASN	0	0.069	0.041	35.140	-0.005	-0.005	0.000	0.000	0.000	0.000
305	X	307	ALA	0	0.000	-0.002	36.513	0.000	0.000	0.000	0.000	0.000	0.000
306	X	308	GLY	0	-0.070	-0.035	37.772	0.000	0.000	0.000	0.000	0.000	0.000
307	X	309	ASP	-1	-0.950	-0.977	39.898	-0.083	-0.083	0.000	0.000	0.000	0.000
308	X	310	ASN	0	-0.041	-0.027	37.330	-0.004	-0.004	0.000	0.000	0.000	0.000
309	X	311	TYR	0	-0.039	-0.034	33.383	-0.005	-0.005	0.000	0.000	0.000	0.000
310	X	312	ILE	0	0.028	0.026	34.353	-0.006	-0.006	0.000	0.000	0.000	0.000
311	X	313	ALA	0	-0.004	0.007	35.736	-0.001	-0.001	0.000	0.000	0.000	0.000
312	X	314	VAL	0	-0.058	-0.023	37.390	0.007	0.007	0.000	0.000	0.000	0.000
313	X	315	LYS	1	0.927	0.968	40.783	0.078	0.078	0.000	0.000	0.000	0.000
314	X	316	SER	0	0.004	0.005	41.497	0.006	0.006	0.000	0.000	0.000	0.000
315	X	317	ASP	-1	-0.845	-0.931	42.180	-0.086	-0.086	0.000	0.000	0.000	0.000
316	X	318	SER	0	-0.056	-0.023	43.445	-0.004	-0.004	0.000	0.000	0.000	0.000
317	X	319	THR	0	-0.052	-0.055	41.552	-0.002	-0.002	0.000	0.000	0.000	0.000
318	X	320	SER	0	0.011	-0.005	38.106	-0.003	-0.003	0.000	0.000	0.000	0.000
319	X	321	LEU	0	-0.067	-0.017	31.747	0.001	0.001	0.000	0.000	0.000	0.000
320	X	322	ARG	1	0.788	0.898	34.940	0.109	0.109	0.000	0.000	0.000	0.000
321	X	323	MET	0	-0.039	-0.019	27.463	-0.003	-0.003	0.000	0.000	0.000	0.000
322	X	324	TRP	0	0.011	-0.004	28.824	-0.013	-0.013	0.000	0.000	0.000	0.000
323	X	325	TRP	0	0.010	0.008	34.286	0.007	0.007	0.000	0.000	0.000	0.000
324	X	326	HIS	0	0.013	-0.005	37.581	-0.002	-0.002	0.000	0.000	0.000	0.000
325	X	327	ASN	0	0.027	0.027	40.692	0.009	0.009	0.000	0.000	0.000	0.000
326	X	328	ASN	0	-0.030	-0.008	43.472	0.009	0.009	0.000	0.000	0.000	0.000
327	X	329	LEU	0	0.042	0.032	43.455	0.000	0.000	0.000	0.000	0.000	0.000
328	X	330	GLY	0	-0.057	-0.033	46.441	0.004	0.004	0.000	0.000	0.000	0.000
329	X	331	GLY	0	-0.033	0.003	48.571	0.004	0.004	0.000	0.000	0.000	0.000
330	X	332	GLY	0	-0.025	-0.013	49.773	0.000	0.000	0.000	0.000	0.000	0.000
331	X	333	GLN	0	-0.018	-0.010	43.706	0.002	0.002	0.000	0.000	0.000	0.000
332	X	334	THR	0	-0.033	-0.023	41.586	0.004	0.004	0.000	0.000	0.000	0.000
333	X	335	TRP	0	0.001	0.012	33.452	0.000	0.000	0.000	0.000	0.000	0.000
334	X	336	TYR	0	0.006	-0.007	36.828	0.006	0.006	0.000	0.000	0.000	0.000
335	X	337	CYS	0	-0.025	0.002	32.590	-0.013	-0.013	0.000	0.000	0.000	0.000
336	X	338	VAL	0	0.033	0.002	31.365	0.006	0.006	0.000	0.000	0.000	0.000
337	X	339	GLY	0	0.035	0.018	28.053	-0.010	-0.010	0.000	0.000	0.000	0.000
338	X	340	PRO	0	0.004	0.002	26.024	-0.017	-0.017	0.000	0.000	0.000	0.000
339	X	341	THR	0	-0.002	0.001	22.957	0.019	0.019	0.000	0.000	0.000	0.000
340	X	342	ILE	0	-0.022	-0.001	24.816	-0.021	-0.021	0.000	0.000	0.000	0.000
341	X	343	ASN	0	0.071	0.017	21.226	0.032	0.032	0.000	0.000	0.000	0.000
342	X	344	ALA	0	0.010	0.021	24.376	-0.001	-0.001	0.000	0.000	0.000	0.000
343	X	345	PRO	0	-0.019	-0.003	26.216	0.000	0.000	0.000	0.000	0.000	0.000
344	X	346	PRO	0	0.004	0.000	29.644	0.007	0.007	0.000	0.000	0.000	0.000
345	X	347	PHE	0	-0.006	-0.011	31.775	0.012	0.012	0.000	0.000	0.000	0.000
346	X	348	ASN	0	0.053	0.025	34.291	-0.003	-0.003	0.000	0.000	0.000	0.000
347	X	349	THR	0	-0.052	-0.051	32.174	-0.008	-0.008	0.000	0.000	0.000	0.000
348	X	350	MET	0	-0.108	-0.042	34.298	-0.007	-0.007	0.000	0.000	0.000	0.000
349	X	351	ASP	-1	-0.769	-0.867	36.863	-0.099	-0.099	0.000	0.000	0.000	0.000
350	X	352	PHE	0	-0.034	-0.039	37.211	-0.004	-0.004	0.000	0.000	0.000	0.000
351	X	353	ASN	0	0.004	-0.006	42.274	0.008	0.008	0.000	0.000	0.000	0.000
352	X	354	GLY	0	0.023	-0.006	45.576	-0.002	-0.002	0.000	0.000	0.000	0.000
353	X	355	ASN	0	-0.064	-0.050	48.592	0.007	0.007	0.000	0.000	0.000	0.000
354	X	356	SER	0	0.004	0.003	48.940	-0.003	-0.003	0.000	0.000	0.000	0.000
355	X	357	GLY	0	-0.012	0.011	49.876	0.000	0.000	0.000	0.000	0.000	0.000
356	X	358	ILE	0	-0.016	-0.005	42.593	-0.002	-0.002	0.000	0.000	0.000	0.000
357	X	359	SER	0	-0.003	-0.019	44.722	0.002	0.002	0.000	0.000	0.000	0.000
358	X	360	SER	0	0.027	-0.003	39.122	-0.007	-0.007	0.000	0.000	0.000	0.000
359	X	361	GLN	0	-0.027	-0.004	39.352	0.004	0.004	0.000	0.000	0.000	0.000
360	X	362	ILE	0	0.002	0.000	34.382	-0.007	-0.007	0.000	0.000	0.000	0.000
361	X	363	SER	0	0.032	0.008	34.222	0.005	0.005	0.000	0.000	0.000	0.000
362	X	364	ASP	-1	-0.760	-0.872	28.215	-0.218	-0.218	0.000	0.000	0.000	0.000
363	X	365	TYR	0	0.024	0.023	29.090	-0.019	-0.019	0.000	0.000	0.000	0.000
364	X	366	LYS	1	0.757	0.872	24.984	0.250	0.250	0.000	0.000	0.000	0.000
365	X	367	GLN	0	-0.012	0.007	27.729	-0.013	-0.013	0.000	0.000	0.000	0.000
366	X	368	VAL	0	0.001	-0.008	22.585	0.015	0.015	0.000	0.000	0.000	0.000
367	X	369	GLY	0	0.049	0.009	24.696	-0.009	-0.009	0.000	0.000	0.000	0.000
368	X	370	ALA	0	-0.020	-0.003	25.542	-0.002	-0.002	0.000	0.000	0.000	0.000
369	X	371	PHE	0	-0.001	-0.022	24.759	0.015	0.015	0.000	0.000	0.000	0.000
370	X	372	PHE	0	-0.012	0.012	29.723	0.010	0.010	0.000	0.000	0.000	0.000
371	X	373	PHE	0	0.044	0.027	32.709	-0.002	-0.002	0.000	0.000	0.000	0.000
372	X	374	GLN	0	0.005	-0.016	35.691	-0.004	-0.004	0.000	0.000	0.000	0.000
373	X	375	THR	0	-0.036	0.000	31.783	-0.003	-0.003	0.000	0.000	0.000	0.000
374	X	376	ASP	-1	-0.788	-0.880	34.566	-0.111	-0.111	0.000	0.000	0.000	0.000
375	X	377	GLY	0	0.009	0.024	35.162	-0.010	-0.010	0.000	0.000	0.000	0.000
376	X	378	PRO	0	-0.048	-0.022	34.879	0.002	0.002	0.000	0.000	0.000	0.000
377	X	379	GLU	-1	-0.833	-0.920	37.371	-0.088	-0.088	0.000	0.000	0.000	0.000
378	X	380	ILE	0	-0.049	-0.023	39.889	-0.004	-0.004	0.000	0.000	0.000	0.000
379	X	381	TYR	0	0.037	0.026	41.796	0.004	0.004	0.000	0.000	0.000	0.000
380	X	382	PRO	0	0.034	0.024	45.331	0.000	0.000	0.000	0.000	0.000	0.000
381	X	383	ASN	0	-0.057	-0.021	47.318	-0.001	-0.001	0.000	0.000	0.000	0.000
382	X	384	SER	0	-0.001	0.000	42.218	-0.003	-0.003	0.000	0.000	0.000	0.000
383	X	385	VAL	0	-0.058	-0.021	41.018	0.005	0.005	0.000	0.000	0.000	0.000
384	X	386	VAL	0	0.014	0.009	37.027	-0.006	-0.006	0.000	0.000	0.000	0.000
385	X	387	HIS	0	-0.052	-0.052	36.191	0.007	0.007	0.000	0.000	0.000	0.000
386	X	388	ASP	-1	-0.763	-0.849	32.742	-0.121	-0.121	0.000	0.000	0.000	0.000
387	X	389	VAL	0	-0.018	-0.004	31.744	-0.013	-0.013	0.000	0.000	0.000	0.000
388	X	390	PHE	0	0.000	-0.012	27.536	0.008	0.008	0.000	0.000	0.000	0.000
389	X	391	TRP	0	-0.010	-0.009	29.470	-0.010	-0.010	0.000	0.000	0.000	0.000
390	X	392	HIS	0	0.026	0.019	28.242	0.002	0.002	0.000	0.000	0.000	0.000
391	X	393	VAL	0	0.014	-0.003	30.491	-0.007	-0.007	0.000	0.000	0.000	0.000
392	X	394	ASN	0	0.029	-0.008	33.418	0.013	0.013	0.000	0.000	0.000	0.000
393	X	395	ASP	-1	-0.756	-0.880	35.266	-0.084	-0.084	0.000	0.000	0.000	0.000
394	X	396	ASP	-1	-0.826	-0.921	37.999	-0.081	-0.081	0.000	0.000	0.000	0.000
395	X	397	ALA	0	-0.023	-0.012	37.171	-0.007	-0.007	0.000	0.000	0.000	0.000
396	X	398	ILE	0	-0.031	-0.024	38.352	-0.005	-0.005	0.000	0.000	0.000	0.000
397	X	399	LYS	1	0.872	0.922	40.239	0.106	0.106	0.000	0.000	0.000	0.000
398	X	400	ILE	0	-0.016	-0.005	43.639	-0.001	-0.001	0.000	0.000	0.000	0.000
399	X	401	TYR	0	0.017	-0.008	45.443	0.006	0.006	0.000	0.000	0.000	0.000
400	X	402	TYR	0	-0.002	-0.011	46.182	0.004	0.004	0.000	0.000	0.000	0.000
401	X	403	SER	0	0.014	-0.001	49.363	0.000	0.000	0.000	0.000	0.000	0.000
402	X	404	GLY	0	-0.006	-0.001	50.066	-0.003	-0.003	0.000	0.000	0.000	0.000
403	X	405	ALA	0	-0.016	0.023	45.057	-0.001	-0.001	0.000	0.000	0.000	0.000
404	X	406	SER	0	-0.014	-0.016	44.521	0.003	0.003	0.000	0.000	0.000	0.000
405	X	407	VAL	0	0.041	0.018	39.469	-0.005	-0.005	0.000	0.000	0.000	0.000
406	X	408	SER	0	-0.023	-0.021	40.012	0.006	0.006	0.000	0.000	0.000	0.000
407	X	409	ARG	1	0.863	0.914	36.147	0.089	0.089	0.000	0.000	0.000	0.000
408	X	410	ALA	0	0.001	0.015	35.413	-0.009	-0.009	0.000	0.000	0.000	0.000
409	X	411	THR	0	-0.003	-0.005	31.727	0.010	0.010	0.000	0.000	0.000	0.000
410	X	412	ILE	0	-0.017	-0.010	33.068	-0.009	-0.009	0.000	0.000	0.000	0.000
411	X	413	TRP	0	-0.027	-0.024	26.934	0.003	0.003	0.000	0.000	0.000	0.000
412	X	414	LYS	1	0.752	0.874	32.624	0.077	0.077	0.000	0.000	0.000	0.000
413	X	415	CYS	0	-0.058	-0.019	32.222	0.001	0.001	0.000	0.000	0.000	0.000
414	X	416	HIS	0	-0.082	-0.066	34.654	0.009	0.009	0.000	0.000	0.000	0.000
415	X	417	ASN	0	0.063	0.036	38.115	0.009	0.009	0.000	0.000	0.000	0.000
416	X	418	ASP	-1	-0.733	-0.866	39.687	-0.076	-0.076	0.000	0.000	0.000	0.000
417	X	419	PRO	0	-0.048	0.014	41.407	-0.001	-0.001	0.000	0.000	0.000	0.000
418	X	420	ILE	0	-0.048	-0.019	38.624	-0.006	-0.006	0.000	0.000	0.000	0.000
419	X	421	ILE	0	-0.012	-0.011	41.245	-0.004	-0.004	0.000	0.000	0.000	0.000
420	X	422	GLN	0	0.056	0.033	43.985	0.008	0.008	0.000	0.000	0.000	0.000
421	X	423	MET	0	-0.040	-0.029	45.833	-0.001	-0.001	0.000	0.000	0.000	0.000
422	X	424	GLY	0	-0.004	0.007	49.090	0.002	0.002	0.000	0.000	0.000	0.000
423	X	425	TRP	0	0.020	0.018	46.136	0.000	0.000	0.000	0.000	0.000	0.000
424	X	426	THR	0	-0.034	-0.040	51.532	0.002	0.002	0.000	0.000	0.000	0.000
425	X	427	SER	0	-0.002	-0.005	54.402	0.000	0.000	0.000	0.000	0.000	0.000
426	X	428	ARG	1	0.808	0.901	49.549	0.063	0.063	0.000	0.000	0.000	0.000
427	X	429	ASP	-1	-0.889	-0.954	55.527	-0.045	-0.045	0.000	0.000	0.000	0.000
428	X	430	ILE	0	-0.012	0.005	50.797	-0.002	-0.002	0.000	0.000	0.000	0.000
429	X	431	SER	0	0.002	-0.007	54.151	0.003	0.003	0.000	0.000	0.000	0.000
430	X	432	GLY	0	0.029	-0.006	53.143	-0.002	-0.002	0.000	0.000	0.000	0.000
431	X	433	VAL	0	0.010	0.027	47.368	-0.002	-0.002	0.000	0.000	0.000	0.000
432	X	434	THR	0	-0.049	-0.032	46.743	0.005	0.005	0.000	0.000	0.000	0.000
433	X	435	ILE	0	0.016	0.009	42.574	-0.004	-0.004	0.000	0.000	0.000	0.000
434	X	436	ASP	-1	-0.804	-0.868	43.345	-0.057	-0.057	0.000	0.000	0.000	0.000
435	X	437	THR	0	-0.037	-0.022	38.763	-0.005	-0.005	0.000	0.000	0.000	0.000
436	X	438	LEU	0	-0.018	0.008	38.574	-0.006	-0.006	0.000	0.000	0.000	0.000
437	X	439	ASN	0	0.003	-0.010	35.906	0.010	0.010	0.000	0.000	0.000	0.000
438	X	440	VAL	0	0.019	0.003	36.078	-0.008	-0.008	0.000	0.000	0.000	0.000
439	X	441	ILE	0	0.009	0.002	30.399	0.006	0.006	0.000	0.000	0.000	0.000
440	X	442	HIS	1	0.810	0.889	30.408	0.080	0.080	0.000	0.000	0.000	0.000
441	X	443	THR	0	-0.007	0.003	34.689	-0.003	-0.003	0.000	0.000	0.000	0.000
442	X	444	ARG	1	0.895	0.945	31.010	0.092	0.092	0.000	0.000	0.000	0.000
443	X	445	TYR	0	0.006	-0.004	37.306	0.000	0.000	0.000	0.000	0.000	0.000
444	X	446	ILE	0	0.034	0.040	38.152	0.004	0.004	0.000	0.000	0.000	0.000
445	X	447	LYS	1	0.990	1.011	41.515	0.054	0.054	0.000	0.000	0.000	0.000
446	X	448	SER	0	0.010	0.025	44.843	-0.003	-0.003	0.000	0.000	0.000	0.000
447	X	449	GLU	-1	-0.901	-0.961	44.760	-0.053	-0.053	0.000	0.000	0.000	0.000
448	X	450	THR	0	-0.009	-0.020	48.461	-0.001	-0.001	0.000	0.000	0.000	0.000
449	X	451	VAL	0	0.003	-0.003	49.168	-0.001	-0.001	0.000	0.000	0.000	0.000
450	X	452	VAL	0	0.071	0.041	44.444	-0.001	-0.001	0.000	0.000	0.000	0.000
451	X	453	PRO	0	-0.073	-0.025	45.955	0.001	0.001	0.000	0.000	0.000	0.000
452	X	454	SER	0	0.055	0.028	44.057	-0.002	-0.002	0.000	0.000	0.000	0.000
453	X	455	ALA	0	-0.037	-0.024	44.579	0.004	0.004	0.000	0.000	0.000	0.000
454	X	456	ILE	0	-0.020	-0.006	42.181	-0.005	-0.005	0.000	0.000	0.000	0.000
455	X	457	ILE	0	-0.004	-0.007	44.511	-0.004	-0.004	0.000	0.000	0.000	0.000
456	X	458	GLY	0	0.034	0.011	46.952	0.004	0.004	0.000	0.000	0.000	0.000
457	X	459	ALA	0	-0.053	-0.031	48.244	-0.002	-0.002	0.000	0.000	0.000	0.000
458	X	460	SER	0	0.088	0.047	47.976	0.002	0.002	0.000	0.000	0.000	0.000
459	X	461	PRO	0	0.002	0.002	50.428	0.001	0.001	0.000	0.000	0.000	0.000
460	X	462	PHE	0	-0.001	-0.014	52.676	-0.002	-0.002	0.000	0.000	0.000	0.000
461	X	463	TYR	0	0.008	0.007	51.140	0.000	0.000	0.000	0.000	0.000	0.000
462	X	464	ALA	0	-0.005	0.006	52.775	0.000	0.000	0.000	0.000	0.000	0.000
463	X	465	SER	0	-0.012	-0.014	55.973	0.001	0.001	0.000	0.000	0.000	0.000
464	X	466	GLY	0	-0.008	-0.010	59.417	0.000	0.000	0.000	0.000	0.000	0.000
465	X	467	MET	0	-0.032	0.008	56.694	-0.001	-0.001	0.000	0.000	0.000	0.000
466	X	468	SER	0	-0.030	-0.028	61.558	0.001	0.001	0.000	0.000	0.000	0.000
467	X	469	PRO	0	0.020	0.017	60.940	-0.001	-0.001	0.000	0.000	0.000	0.000
468	X	470	ASP	-1	-0.881	-0.942	61.294	-0.040	-0.040	0.000	0.000	0.000	0.000
469	X	471	SER	0	0.027	0.002	62.452	-0.001	-0.001	0.000	0.000	0.000	0.000
470	X	472	ARG	1	0.881	0.942	64.783	0.040	0.040	0.000	0.000	0.000	0.000
471	X	473	LYS	1	0.913	0.983	58.168	0.048	0.048	0.000	0.000	0.000	0.000
472	X	474	SER	0	-0.070	-0.039	59.407	0.002	0.002	0.000	0.000	0.000	0.000
473	X	475	ILE	0	0.056	0.038	52.621	-0.002	-0.002	0.000	0.000	0.000	0.000
474	X	476	SER	0	-0.072	-0.026	55.318	0.002	0.002	0.000	0.000	0.000	0.000
475	X	477	MET	0	0.012	-0.006	49.293	-0.003	-0.003	0.000	0.000	0.000	0.000
476	X	478	THR	0	-0.040	-0.018	50.226	0.004	0.004	0.000	0.000	0.000	0.000
477	X	479	VAL	0	0.028	0.021	45.940	-0.003	-0.003	0.000	0.000	0.000	0.000
478	X	480	SER	0	-0.077	-0.088	46.702	0.004	0.004	0.000	0.000	0.000	0.000
479	X	481	ASN	0	-0.065	-0.040	43.783	-0.001	-0.001	0.000	0.000	0.000	0.000
480	X	482	VAL	0	0.010	0.015	42.667	-0.004	-0.004	0.000	0.000	0.000	0.000
481	X	483	VAL	0	0.021	0.010	39.827	0.005	0.005	0.000	0.000	0.000	0.000
482	X	484	CYS	0	-0.059	-0.005	39.830	-0.009	-0.009	0.000	0.000	0.000	0.000
483	X	485	GLU	-1	-0.777	-0.905	35.063	-0.058	-0.058	0.000	0.000	0.000	0.000
484	X	486	GLY	0	-0.004	-0.003	38.226	-0.003	-0.003	0.000	0.000	0.000	0.000
485	X	487	LEU	0	-0.008	-0.011	38.994	0.001	0.001	0.000	0.000	0.000	0.000
486	X	489	PRO	0	0.004	0.010	41.610	0.004	0.004	0.000	0.000	0.000	0.000
487	X	490	SER	0	0.000	0.013	44.646	0.000	0.000	0.000	0.000	0.000	0.000
488	X	491	LEU	0	0.007	0.003	46.784	-0.003	-0.003	0.000	0.000	0.000	0.000
489	X	492	PHE	0	0.022	-0.007	48.361	-0.003	-0.003	0.000	0.000	0.000	0.000
490	X	493	ARG	1	0.801	0.899	48.546	0.044	0.044	0.000	0.000	0.000	0.000
491	X	494	ILE	0	0.006	0.013	50.667	-0.003	-0.003	0.000	0.000	0.000	0.000
492	X	495	THR	0	0.020	0.007	53.249	0.003	0.003	0.000	0.000	0.000	0.000
493	X	496	PRO	0	-0.018	-0.011	55.441	-0.002	-0.002	0.000	0.000	0.000	0.000
494	X	497	LEU	0	0.010	0.024	54.303	0.001	0.001	0.000	0.000	0.000	0.000
495	X	498	GLN	0	0.003	0.018	55.440	-0.001	-0.001	0.000	0.000	0.000	0.000
496	X	499	ASN	0	-0.015	0.002	59.386	0.001	0.001	0.000	0.000	0.000	0.000
497	X	500	TYR	0	0.050	0.022	53.051	-0.002	-0.002	0.000	0.000	0.000	0.000
498	X	501	LYS	1	0.999	0.988	58.309	0.042	0.042	0.000	0.000	0.000	0.000
499	X	502	ASN	0	-0.062	-0.038	58.184	-0.002	-0.002	0.000	0.000	0.000	0.000
500	X	503	PHE	0	0.060	0.041	50.789	-0.002	-0.002	0.000	0.000	0.000	0.000
501	X	504	VAL	0	-0.030	-0.010	53.098	0.002	0.002	0.000	0.000	0.000	0.000
502	X	505	VAL	0	0.038	0.027	49.581	-0.003	-0.003	0.000	0.000	0.000	0.000
503	X	506	LYS	1	0.933	0.962	50.351	0.048	0.048	0.000	0.000	0.000	0.000
504	X	507	ASN	0	-0.031	-0.018	47.888	-0.001	-0.001	0.000	0.000	0.000	0.000
505	X	508	VAL	0	0.048	0.038	46.121	-0.003	-0.003	0.000	0.000	0.000	0.000
506	X	509	ALA	0	0.006	-0.001	44.316	0.003	0.003	0.000	0.000	0.000	0.000
507	X	510	PHE	0	0.061	0.021	43.783	-0.003	-0.003	0.000	0.000	0.000	0.000
508	X	511	PRO	0	-0.023	-0.018	41.078	0.004	0.004	0.000	0.000	0.000	0.000
509	X	512	ASP	-1	-0.831	-0.908	39.518	-0.029	-0.029	0.000	0.000	0.000	0.000
510	X	513	GLY	0	-0.028	-0.008	42.883	0.002	0.002	0.000	0.000	0.000	0.000
511	X	514	LEU	0	-0.032	-0.007	44.527	-0.003	-0.003	0.000	0.000	0.000	0.000
512	X	515	GLN	0	0.008	-0.011	42.234	0.004	0.004	0.000	0.000	0.000	0.000
513	X	516	THR	0	-0.008	-0.007	46.457	0.000	0.000	0.000	0.000	0.000	0.000
514	X	517	ASN	0	-0.012	-0.002	45.329	0.002	0.002	0.000	0.000	0.000	0.000
515	X	518	SER	0	-0.002	-0.017	49.202	-0.001	-0.001	0.000	0.000	0.000	0.000
516	X	519	ILE	0	-0.001	0.016	44.855	0.000	0.000	0.000	0.000	0.000	0.000
517	X	520	GLY	0	0.057	0.026	48.943	-0.001	-0.001	0.000	0.000	0.000	0.000
518	X	521	THR	0	-0.024	-0.028	44.193	0.000	0.000	0.000	0.000	0.000	0.000
519	X	522	GLY	0	0.009	0.014	47.570	-0.002	-0.002	0.000	0.000	0.000	0.000
520	X	523	GLU	-1	-0.898	-0.940	48.514	-0.028	-0.028	0.000	0.000	0.000	0.000
521	X	524	SER	0	-0.014	-0.018	51.335	-0.003	-0.003	0.000	0.000	0.000	0.000
522	X	525	ILE	0	-0.013	-0.011	52.588	0.002	0.002	0.000	0.000	0.000	0.000
523	X	526	ILE	0	-0.022	-0.008	54.368	-0.002	-0.002	0.000	0.000	0.000	0.000
524	X	527	PRO	0	0.036	0.026	56.651	0.002	0.002	0.000	0.000	0.000	0.000
525	X	528	ALA	0	0.044	0.025	59.764	-0.001	-0.001	0.000	0.000	0.000	0.000
526	X	529	ALA	0	0.017	0.004	61.306	-0.001	-0.001	0.000	0.000	0.000	0.000
527	X	530	SER	0	-0.043	-0.024	63.455	0.000	0.000	0.000	0.000	0.000	0.000
528	X	531	GLY	0	0.001	0.002	66.704	-0.001	-0.001	0.000	0.000	0.000	0.000
529	X	532	LEU	0	-0.062	-0.018	61.052	-0.001	-0.001	0.000	0.000	0.000	0.000
530	X	533	THR	0	0.015	0.016	62.611	0.001	0.001	0.000	0.000	0.000	0.000
531	X	534	MET	0	-0.041	-0.014	57.875	-0.003	-0.003	0.000	0.000	0.000	0.000
532	X	535	GLY	0	0.030	0.014	60.709	0.001	0.001	0.000	0.000	0.000	0.000
533	X	536	LEU	0	-0.060	-0.029	55.027	-0.002	-0.002	0.000	0.000	0.000	0.000
534	X	537	ALA	0	-0.005	-0.009	57.033	0.002	0.002	0.000	0.000	0.000	0.000
535	X	538	ILE	0	0.031	0.021	53.367	-0.002	-0.002	0.000	0.000	0.000	0.000
536	X	539	SER	0	-0.026	-0.028	54.021	0.002	0.002	0.000	0.000	0.000	0.000
537	X	540	ALA	0	-0.022	-0.024	51.747	-0.002	-0.002	0.000	0.000	0.000	0.000
538	X	541	TRP	0	0.072	0.055	49.480	-0.001	-0.001	0.000	0.000	0.000	0.000
539	X	542	THR	0	-0.042	-0.033	48.702	0.002	0.002	0.000	0.000	0.000	0.000
540	X	543	ILE	0	0.048	0.018	48.036	-0.002	-0.002	0.000	0.000	0.000	0.000
541	X	544	GLY	0	0.025	0.019	46.693	0.002	0.002	0.000	0.000	0.000	0.000
542	X	545	GLY	0	-0.035	-0.015	47.742	0.002	0.002	0.000	0.000	0.000	0.000
543	X	546	GLN	0	-0.033	-0.009	49.011	0.002	0.002	0.000	0.000	0.000	0.000
544	X	547	LYS	1	0.897	0.940	52.286	0.023	0.023	0.000	0.000	0.000	0.000
545	X	548	VAL	0	0.034	0.027	52.783	0.002	0.002	0.000	0.000	0.000	0.000
546	X	549	THR	0	-0.059	-0.045	55.523	0.000	0.000	0.000	0.000	0.000	0.000
547	X	550	MET	0	0.028	0.004	59.150	-0.001	-0.001	0.000	0.000	0.000	0.000
548	X	551	GLU	-1	-0.935	-0.964	61.925	-0.016	-0.016	0.000	0.000	0.000	0.000
549	X	552	ASN	0	-0.028	-0.003	57.030	0.000	0.000	0.000	0.000	0.000	0.000
550	X	553	PHE	0	0.036	0.017	57.229	-0.001	-0.001	0.000	0.000	0.000	0.000
551	X	554	GLN	0	0.049	0.029	57.332	-0.002	-0.002	0.000	0.000	0.000	0.000
552	X	555	ALA	0	0.058	0.024	57.121	0.000	0.000	0.000	0.000	0.000	0.000
553	X	556	ASN	0	-0.022	-0.018	56.677	-0.001	-0.001	0.000	0.000	0.000	0.000
554	X	557	SER	0	-0.035	-0.014	57.863	0.002	0.002	0.000	0.000	0.000	0.000
555	X	558	LEU	0	-0.021	-0.005	51.997	-0.001	-0.001	0.000	0.000	0.000	0.000
556	X	559	GLY	0	-0.023	-0.017	53.027	-0.001	-0.001	0.000	0.000	0.000	0.000
557	X	560	GLN	0	-0.029	-0.002	50.415	-0.002	-0.002	0.000	0.000	0.000	0.000
558	X	561	PHE	0	-0.015	-0.016	54.322	-0.002	-0.002	0.000	0.000	0.000	0.000
559	X	562	ASN	0	-0.009	0.003	56.021	0.002	0.002	0.000	0.000	0.000	0.000
560	X	563	ILE	0	-0.042	-0.009	58.004	-0.002	-0.002	0.000	0.000	0.000	0.000
561	X	564	ASP	-1	-0.825	-0.913	59.378	-0.026	-0.026	0.000	0.000	0.000	0.000
562	X	565	GLY	0	0.021	-0.004	62.559	0.000	0.000	0.000	0.000	0.000	0.000
563	X	566	SER	0	-0.119	-0.074	65.330	0.000	0.000	0.000	0.000	0.000	0.000
564	X	567	TYR	0	-0.002	-0.009	61.088	0.000	0.000	0.000	0.000	0.000	0.000
565	X	568	TRP	0	-0.048	-0.019	64.223	0.000	0.000	0.000	0.000	0.000	0.000
566	X	569	GLY	0	-0.011	-0.010	65.989	0.000	0.000	0.000	0.000	0.000	0.000
567	X	570	GLU	-1	-0.886	-0.941	64.120	-0.031	-0.031	0.000	0.000	0.000	0.000
568	X	571	TRP	0	-0.009	0.005	59.934	-0.001	-0.001	0.000	0.000	0.000	0.000
569	X	572	GLN	0	-0.048	-0.036	60.343	0.003	0.003	0.000	0.000	0.000	0.000
570	X	573	ILE	0	0.016	0.014	56.612	-0.002	-0.002	0.000	0.000	0.000	0.000
571	X	574	SER	0	-0.025	-0.005	56.699	0.002	0.002	0.000	0.000	0.000	0.000

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