FMO DATABASE

FMODB ID: K9873

Calculation Name: 1RXX-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RXX

Chain ID: C

ChEMBL ID:

UniProt ID: P13981

Base Structure: X-ray

Registration Date: 2023-06-22

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	413
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7349640.850912
FMO2-HF: Nuclear repulsion	7187732.439797
FMO2-HF: Total energy	-161908.411116
FMO2-MP2: Total energy	-162377.669124

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(C:6:THR)

Summations of interaction energy for fragment #1(C:6: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.
-6.187	-2.294	0.325	-1.838	-2.38	0.005

Interaction energy analysis for fragmet #1(C:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.010

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	C	8	LEU	0	0.010	0.016	3.262	-1.186	1.328	0.049	-1.360	-1.203	0.001
4	C	9	GLY	0	0.025	0.001	5.985	-0.022	-0.022	0.000	0.000	0.000	0.000
5	C	10	VAL	0	-0.053	-0.012	6.804	0.645	0.645	0.000	0.000	0.000	0.000
6	C	11	HIS	0	0.015	-0.006	4.974	-0.228	-0.228	0.000	0.000	0.000	0.000
7	C	12	SER	0	-0.013	-0.023	9.818	-0.033	-0.033	0.000	0.000	0.000	0.000
8	C	13	GLU	-1	-0.782	-0.869	12.743	0.298	0.298	0.000	0.000	0.000	0.000
9	C	14	ALA	0	0.007	-0.006	14.305	-0.012	-0.012	0.000	0.000	0.000	0.000
10	C	15	GLY	0	0.041	0.022	10.695	-0.002	-0.002	0.000	0.000	0.000	0.000
11	C	16	LYS	1	0.796	0.906	8.317	-1.036	-1.036	0.000	0.000	0.000	0.000
12	C	17	LEU	0	0.001	0.001	8.130	0.454	0.454	0.000	0.000	0.000	0.000
13	C	18	ARG	1	0.779	0.842	3.744	-4.271	-3.830	0.007	-0.101	-0.347	0.000
14	C	19	LYS	1	0.815	0.888	6.436	0.619	0.619	0.000	0.000	0.000	0.000
15	C	20	VAL	0	0.006	0.006	8.585	0.098	0.098	0.000	0.000	0.000	0.000
16	C	21	MET	0	0.019	0.028	12.073	-0.109	-0.109	0.000	0.000	0.000	0.000
17	C	22	VAL	0	0.036	0.028	15.169	0.038	0.038	0.000	0.000	0.000	0.000
18	C	23	CYS	0	-0.046	-0.021	18.680	-0.044	-0.044	0.000	0.000	0.000	0.000
19	C	24	SER	0	-0.005	-0.002	22.153	0.020	0.020	0.000	0.000	0.000	0.000
20	C	25	PRO	0	-0.008	-0.011	24.858	-0.012	-0.012	0.000	0.000	0.000	0.000
21	C	26	GLY	0	0.018	-0.002	28.490	-0.003	-0.003	0.000	0.000	0.000	0.000
22	C	27	LEU	0	-0.007	0.001	30.476	0.005	0.005	0.000	0.000	0.000	0.000
23	C	28	ALA	0	0.016	0.017	30.816	0.002	0.002	0.000	0.000	0.000	0.000
24	C	29	HIS	0	0.077	0.016	28.756	-0.003	-0.003	0.000	0.000	0.000	0.000
25	C	30	GLN	0	-0.080	-0.035	33.857	0.005	0.005	0.000	0.000	0.000	0.000
26	C	31	ARG	1	0.780	0.884	35.900	0.050	0.050	0.000	0.000	0.000	0.000
27	C	32	LEU	0	0.003	0.025	34.445	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	33	THR	0	-0.026	-0.027	38.639	0.001	0.001	0.000	0.000	0.000	0.000
29	C	34	PRO	0	0.034	0.005	42.205	-0.001	-0.001	0.000	0.000	0.000	0.000
30	C	35	SER	0	-0.022	0.000	43.886	0.001	0.001	0.000	0.000	0.000	0.000
31	C	36	ASN	0	-0.006	-0.015	40.455	0.001	0.001	0.000	0.000	0.000	0.000
32	C	37	CYS	0	-0.012	0.014	38.529	-0.003	-0.003	0.000	0.000	0.000	0.000
33	C	38	ASP	-1	-0.865	-0.925	37.927	-0.004	-0.004	0.000	0.000	0.000	0.000
34	C	39	GLU	-1	-0.896	-0.943	38.840	-0.029	-0.029	0.000	0.000	0.000	0.000
35	C	40	LEU	0	-0.056	-0.030	35.826	-0.005	-0.005	0.000	0.000	0.000	0.000
36	C	41	LEU	0	-0.095	-0.042	33.866	-0.002	-0.002	0.000	0.000	0.000	0.000
37	C	42	PHE	0	-0.033	-0.014	30.124	0.003	0.003	0.000	0.000	0.000	0.000
38	C	43	ASP	-1	-0.864	-0.919	33.049	0.024	0.024	0.000	0.000	0.000	0.000
39	C	44	ASP	-1	-0.815	-0.914	35.999	0.009	0.009	0.000	0.000	0.000	0.000
40	C	45	VAL	0	-0.059	-0.043	36.481	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	46	ILE	0	0.015	0.023	31.887	0.003	0.003	0.000	0.000	0.000	0.000
42	C	47	TRP	0	0.034	0.006	36.323	-0.005	-0.005	0.000	0.000	0.000	0.000
43	C	48	VAL	0	0.018	-0.006	32.223	0.004	0.004	0.000	0.000	0.000	0.000
44	C	49	ASN	0	-0.015	-0.024	32.450	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	50	GLN	0	-0.002	0.029	32.589	-0.003	-0.003	0.000	0.000	0.000	0.000
46	C	51	ALA	0	0.053	0.022	30.568	0.006	0.006	0.000	0.000	0.000	0.000
47	C	52	LYS	1	0.857	0.932	28.179	0.022	0.022	0.000	0.000	0.000	0.000
48	C	53	ARG	1	0.842	0.923	27.486	-0.024	-0.024	0.000	0.000	0.000	0.000
49	C	54	ASP	-1	-0.756	-0.869	27.621	0.067	0.067	0.000	0.000	0.000	0.000
50	C	55	HIS	0	0.016	-0.007	22.190	0.010	0.010	0.000	0.000	0.000	0.000
51	C	56	PHE	0	0.003	0.008	23.117	0.009	0.009	0.000	0.000	0.000	0.000
52	C	57	ASP	-1	-0.815	-0.885	23.164	0.130	0.130	0.000	0.000	0.000	0.000
53	C	58	PHE	0	-0.005	-0.004	19.530	0.022	0.022	0.000	0.000	0.000	0.000
54	C	59	VAL	0	0.008	0.002	18.234	0.028	0.028	0.000	0.000	0.000	0.000
55	C	60	THR	0	-0.057	-0.036	18.337	0.020	0.020	0.000	0.000	0.000	0.000
56	C	61	LYS	1	0.808	0.878	19.224	-0.115	-0.115	0.000	0.000	0.000	0.000
57	C	62	MET	0	-0.050	-0.005	15.269	0.054	0.054	0.000	0.000	0.000	0.000
58	C	63	ARG	1	0.986	0.991	14.750	-0.026	-0.026	0.000	0.000	0.000	0.000
59	C	64	GLU	-1	-0.967	-0.992	15.427	0.212	0.212	0.000	0.000	0.000	0.000
60	C	65	ARG	1	0.774	0.852	15.019	-0.344	-0.344	0.000	0.000	0.000	0.000
61	C	66	GLY	0	-0.013	-0.006	11.929	0.125	0.125	0.000	0.000	0.000	0.000
62	C	67	ILE	0	-0.068	-0.014	10.093	0.115	0.115	0.000	0.000	0.000	0.000
63	C	68	ASP	-1	-0.827	-0.913	9.161	-0.424	-0.424	0.000	0.000	0.000	0.000
64	C	69	VAL	0	-0.034	-0.029	10.955	0.068	0.068	0.000	0.000	0.000	0.000
65	C	70	LEU	0	0.032	0.033	10.874	-0.029	-0.029	0.000	0.000	0.000	0.000
66	C	71	GLU	-1	-0.730	-0.848	14.782	-0.040	-0.040	0.000	0.000	0.000	0.000
67	C	72	MET	0	0.044	0.011	18.491	-0.031	-0.031	0.000	0.000	0.000	0.000
68	C	73	HIS	1	0.872	0.914	20.198	0.054	0.054	0.000	0.000	0.000	0.000
69	C	74	ASN	0	-0.063	-0.024	19.256	-0.013	-0.013	0.000	0.000	0.000	0.000
70	C	75	LEU	0	0.082	0.044	14.507	-0.016	-0.016	0.000	0.000	0.000	0.000
71	C	76	LEU	0	0.023	0.011	18.491	-0.031	-0.031	0.000	0.000	0.000	0.000
72	C	77	THR	0	-0.039	-0.039	21.854	0.003	0.003	0.000	0.000	0.000	0.000
73	C	78	GLU	-1	-0.873	-0.935	17.222	-0.356	-0.356	0.000	0.000	0.000	0.000
74	C	79	THR	0	-0.023	-0.024	19.309	-0.025	-0.025	0.000	0.000	0.000	0.000
75	C	80	ILE	0	-0.060	-0.035	20.934	-0.003	-0.003	0.000	0.000	0.000	0.000
76	C	81	GLN	0	-0.028	-0.009	23.193	0.019	0.019	0.000	0.000	0.000	0.000
77	C	82	ASN	0	0.006	0.019	21.879	0.026	0.026	0.000	0.000	0.000	0.000
78	C	83	PRO	0	0.037	0.000	24.485	0.009	0.009	0.000	0.000	0.000	0.000
79	C	84	GLU	-1	-0.859	-0.921	24.850	-0.288	-0.288	0.000	0.000	0.000	0.000
80	C	85	ALA	0	0.008	0.005	22.986	0.009	0.009	0.000	0.000	0.000	0.000
81	C	86	LEU	0	-0.006	-0.001	24.927	0.014	0.014	0.000	0.000	0.000	0.000
82	C	87	LYS	1	0.830	0.896	27.827	0.164	0.164	0.000	0.000	0.000	0.000
83	C	88	TRP	0	0.008	0.005	25.000	0.008	0.008	0.000	0.000	0.000	0.000
84	C	89	ILE	0	0.049	0.022	24.373	0.009	0.009	0.000	0.000	0.000	0.000
85	C	90	LEU	0	0.006	-0.003	28.337	0.015	0.015	0.000	0.000	0.000	0.000
86	C	91	ASP	-1	-0.823	-0.895	31.602	-0.139	-0.139	0.000	0.000	0.000	0.000
87	C	92	ARG	1	0.753	0.848	28.540	0.183	0.183	0.000	0.000	0.000	0.000
88	C	93	LYS	1	0.845	0.931	29.635	0.113	0.113	0.000	0.000	0.000	0.000
89	C	94	ILE	0	-0.044	0.007	33.344	0.010	0.010	0.000	0.000	0.000	0.000
90	C	95	THR	0	0.003	-0.028	36.570	-0.002	-0.002	0.000	0.000	0.000	0.000
91	C	96	ALA	0	-0.008	-0.023	39.221	0.004	0.004	0.000	0.000	0.000	0.000
92	C	97	ASP	-1	-0.864	-0.910	39.935	-0.073	-0.073	0.000	0.000	0.000	0.000
93	C	98	SER	0	-0.071	-0.038	36.869	0.004	0.004	0.000	0.000	0.000	0.000
94	C	99	VAL	0	0.003	0.009	38.368	0.002	0.002	0.000	0.000	0.000	0.000
95	C	100	GLY	0	0.058	0.039	41.122	0.004	0.004	0.000	0.000	0.000	0.000
96	C	101	LEU	0	-0.031	-0.049	44.483	-0.002	-0.002	0.000	0.000	0.000	0.000
97	C	102	GLY	0	-0.027	0.000	46.577	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	103	LEU	0	0.003	0.011	43.582	0.001	0.001	0.000	0.000	0.000	0.000
99	C	104	THR	0	-0.012	-0.001	40.474	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	105	SER	0	0.031	0.018	40.431	-0.004	-0.004	0.000	0.000	0.000	0.000
101	C	106	GLU	-1	-0.788	-0.860	41.598	-0.062	-0.062	0.000	0.000	0.000	0.000
102	C	107	LEU	0	0.027	0.016	37.122	-0.002	-0.002	0.000	0.000	0.000	0.000
103	C	108	ARG	1	0.786	0.855	33.143	0.125	0.125	0.000	0.000	0.000	0.000
104	C	109	SER	0	-0.033	-0.039	36.968	-0.006	-0.006	0.000	0.000	0.000	0.000
105	C	110	TRP	0	-0.009	0.004	36.817	-0.003	-0.003	0.000	0.000	0.000	0.000
106	C	111	LEU	0	0.031	0.026	33.233	-0.003	-0.003	0.000	0.000	0.000	0.000
107	C	112	GLU	-1	-0.828	-0.912	33.127	-0.136	-0.136	0.000	0.000	0.000	0.000
108	C	113	SER	0	-0.085	-0.040	34.614	-0.002	-0.002	0.000	0.000	0.000	0.000
109	C	114	LEU	0	-0.036	-0.007	33.256	0.004	0.004	0.000	0.000	0.000	0.000
110	C	115	GLU	-1	-0.803	-0.886	30.625	-0.099	-0.099	0.000	0.000	0.000	0.000
111	C	116	PRO	0	0.054	0.021	26.491	0.006	0.006	0.000	0.000	0.000	0.000
112	C	117	ARG	1	0.913	0.936	26.794	0.088	0.088	0.000	0.000	0.000	0.000
113	C	118	LYS	1	0.904	0.940	27.814	0.084	0.084	0.000	0.000	0.000	0.000
114	C	119	LEU	0	0.011	0.022	29.302	0.005	0.005	0.000	0.000	0.000	0.000
115	C	120	ALA	0	0.043	0.019	25.329	0.002	0.002	0.000	0.000	0.000	0.000
116	C	121	GLU	-1	-0.982	-1.000	27.340	-0.059	-0.059	0.000	0.000	0.000	0.000
117	C	122	TYR	0	-0.058	-0.041	29.370	0.007	0.007	0.000	0.000	0.000	0.000
118	C	123	LEU	0	-0.070	-0.022	27.277	0.003	0.003	0.000	0.000	0.000	0.000
119	C	124	ILE	0	0.008	-0.001	24.156	0.002	0.002	0.000	0.000	0.000	0.000
120	C	125	GLY	0	0.013	-0.012	28.672	0.010	0.010	0.000	0.000	0.000	0.000
121	C	126	GLY	0	0.054	0.044	31.947	0.008	0.008	0.000	0.000	0.000	0.000
122	C	127	VAL	0	-0.041	-0.025	34.475	-0.001	-0.001	0.000	0.000	0.000	0.000
123	C	128	ALA	0	0.012	0.007	37.468	0.002	0.002	0.000	0.000	0.000	0.000
124	C	129	ALA	0	0.031	0.003	41.063	-0.003	-0.003	0.000	0.000	0.000	0.000
125	C	130	ASP	-1	-0.839	-0.921	43.961	-0.037	-0.037	0.000	0.000	0.000	0.000
126	C	131	ASP	-1	-0.772	-0.856	39.012	-0.052	-0.052	0.000	0.000	0.000	0.000
127	C	132	LEU	0	-0.023	0.005	40.852	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	133	PRO	0	-0.024	-0.020	42.379	0.004	0.004	0.000	0.000	0.000	0.000
129	C	134	ALA	0	-0.036	-0.018	45.585	0.000	0.000	0.000	0.000	0.000	0.000
130	C	135	SER	0	-0.013	-0.026	47.222	0.001	0.001	0.000	0.000	0.000	0.000
131	C	136	GLU	-1	-0.928	-0.976	49.873	-0.041	-0.041	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.032	0.019	48.183	0.002	0.002	0.000	0.000	0.000	0.000
133	C	138	ALA	0	0.037	0.007	46.258	0.001	0.001	0.000	0.000	0.000	0.000
134	C	139	ASN	0	0.001	-0.013	47.497	0.002	0.002	0.000	0.000	0.000	0.000
135	C	140	ILE	0	0.002	0.002	50.177	0.002	0.002	0.000	0.000	0.000	0.000
136	C	141	LEU	0	-0.009	0.002	44.861	0.002	0.002	0.000	0.000	0.000	0.000
137	C	142	LYS	1	0.870	0.962	47.384	0.043	0.043	0.000	0.000	0.000	0.000
138	C	143	MET	0	-0.007	0.010	50.190	0.002	0.002	0.000	0.000	0.000	0.000
139	C	144	TYR	0	-0.008	-0.020	49.692	0.001	0.001	0.000	0.000	0.000	0.000
140	C	145	ARG	1	0.730	0.811	46.302	0.032	0.032	0.000	0.000	0.000	0.000
141	C	146	GLU	-1	-0.825	-0.898	50.465	-0.025	-0.025	0.000	0.000	0.000	0.000
142	C	147	TYR	0	-0.081	-0.039	53.666	0.002	0.002	0.000	0.000	0.000	0.000
143	C	148	LEU	0	-0.088	-0.042	52.869	0.001	0.001	0.000	0.000	0.000	0.000
144	C	149	GLY	0	0.012	0.022	51.340	0.001	0.001	0.000	0.000	0.000	0.000
145	C	150	HIS	0	-0.027	-0.014	47.645	0.001	0.001	0.000	0.000	0.000	0.000
146	C	151	SER	0	0.015	-0.004	42.731	-0.001	-0.001	0.000	0.000	0.000	0.000
147	C	152	SER	0	-0.007	0.014	44.138	-0.002	-0.002	0.000	0.000	0.000	0.000
148	C	153	PHE	0	-0.047	-0.045	38.974	-0.001	-0.001	0.000	0.000	0.000	0.000
149	C	154	LEU	0	0.007	0.017	39.572	0.000	0.000	0.000	0.000	0.000	0.000
150	C	155	LEU	0	0.006	0.003	33.327	-0.005	-0.005	0.000	0.000	0.000	0.000
151	C	156	PRO	0	0.035	0.014	35.227	0.003	0.003	0.000	0.000	0.000	0.000
152	C	157	PRO	0	-0.015	0.018	33.428	-0.007	-0.007	0.000	0.000	0.000	0.000
153	C	158	LEU	0	0.004	-0.003	28.697	0.001	0.001	0.000	0.000	0.000	0.000
154	C	159	PRO	0	0.020	0.016	29.030	-0.002	-0.002	0.000	0.000	0.000	0.000
155	C	160	ASN	0	0.008	-0.024	28.219	0.014	0.014	0.000	0.000	0.000	0.000
156	C	161	THR	0	-0.005	-0.009	24.646	0.006	0.006	0.000	0.000	0.000	0.000
157	C	162	GLN	0	-0.003	0.007	23.452	-0.009	-0.009	0.000	0.000	0.000	0.000
158	C	163	PHE	0	-0.029	-0.017	23.146	0.019	0.019	0.000	0.000	0.000	0.000
159	C	164	THR	0	-0.001	-0.019	18.151	0.000	0.000	0.000	0.000	0.000	0.000
160	C	165	ARG	1	0.787	0.908	16.505	-0.197	-0.197	0.000	0.000	0.000	0.000
161	C	166	ASP	-1	-0.742	-0.824	19.940	-0.003	-0.003	0.000	0.000	0.000	0.000
162	C	167	THR	0	0.049	0.018	21.857	-0.009	-0.009	0.000	0.000	0.000	0.000
163	C	168	THR	0	-0.026	-0.001	17.403	-0.037	-0.037	0.000	0.000	0.000	0.000
164	C	169	CYS	0	0.006	0.038	16.694	0.042	0.042	0.000	0.000	0.000	0.000
165	C	170	TRP	0	0.031	0.012	10.146	-0.064	-0.064	0.000	0.000	0.000	0.000
166	C	171	ILE	0	-0.051	-0.033	12.686	0.097	0.097	0.000	0.000	0.000	0.000
167	C	172	TYR	0	0.028	0.000	9.861	-0.070	-0.070	0.000	0.000	0.000	0.000
168	C	173	GLY	0	-0.002	0.011	8.222	-0.024	-0.024	0.000	0.000	0.000	0.000
169	C	174	GLY	0	0.024	0.003	9.143	-0.137	-0.137	0.000	0.000	0.000	0.000
170	C	175	VAL	0	-0.038	0.001	12.156	0.103	0.103	0.000	0.000	0.000	0.000
171	C	176	THR	0	-0.027	-0.031	14.704	0.004	0.004	0.000	0.000	0.000	0.000
172	C	177	LEU	0	-0.008	-0.011	18.477	0.000	0.000	0.000	0.000	0.000	0.000
173	C	178	ASN	0	-0.016	-0.018	21.015	-0.003	-0.003	0.000	0.000	0.000	0.000
174	C	179	PRO	0	0.014	0.017	23.437	-0.001	-0.001	0.000	0.000	0.000	0.000
175	C	180	MET	0	-0.004	0.008	25.954	0.009	0.009	0.000	0.000	0.000	0.000
176	C	181	TYR	0	-0.014	-0.009	28.489	-0.003	-0.003	0.000	0.000	0.000	0.000
177	C	182	TRP	0	0.030	0.010	31.761	-0.003	-0.003	0.000	0.000	0.000	0.000
178	C	183	PRO	0	0.024	-0.005	32.370	-0.005	-0.005	0.000	0.000	0.000	0.000
179	C	184	ALA	0	0.030	0.021	32.815	-0.007	-0.007	0.000	0.000	0.000	0.000
180	C	185	ARG	1	0.821	0.848	26.503	0.023	0.023	0.000	0.000	0.000	0.000
181	C	186	ARG	1	0.831	0.926	28.126	0.064	0.064	0.000	0.000	0.000	0.000
182	C	187	GLN	0	0.052	0.028	28.080	-0.019	-0.019	0.000	0.000	0.000	0.000
183	C	188	GLU	-1	-0.807	-0.868	25.447	-0.058	-0.058	0.000	0.000	0.000	0.000
184	C	189	THR	0	0.005	-0.008	22.990	-0.011	-0.011	0.000	0.000	0.000	0.000
185	C	190	LEU	0	-0.032	0.019	23.467	-0.027	-0.027	0.000	0.000	0.000	0.000
186	C	191	LEU	0	0.004	0.001	24.011	-0.022	-0.022	0.000	0.000	0.000	0.000
187	C	192	THR	0	0.022	0.005	18.497	-0.023	-0.023	0.000	0.000	0.000	0.000
188	C	193	THR	0	0.005	-0.008	19.112	-0.043	-0.043	0.000	0.000	0.000	0.000
189	C	194	ALA	0	-0.013	-0.001	20.206	-0.037	-0.037	0.000	0.000	0.000	0.000
190	C	195	ILE	0	-0.032	-0.017	16.209	-0.036	-0.036	0.000	0.000	0.000	0.000
191	C	196	TYR	0	-0.006	-0.030	14.891	-0.064	-0.064	0.000	0.000	0.000	0.000
192	C	197	LYS	1	0.851	0.937	16.032	0.267	0.267	0.000	0.000	0.000	0.000
193	C	198	PHE	0	-0.054	-0.031	18.344	-0.013	-0.013	0.000	0.000	0.000	0.000
194	C	199	HIS	0	-0.031	-0.005	14.020	-0.075	-0.075	0.000	0.000	0.000	0.000
195	C	200	PRO	0	-0.015	-0.020	13.765	-0.080	-0.080	0.000	0.000	0.000	0.000
196	C	201	GLU	-1	-0.837	-0.900	9.324	-1.291	-1.291	0.000	0.000	0.000	0.000
197	C	202	PHE	0	-0.027	-0.021	9.739	-0.268	-0.268	0.000	0.000	0.000	0.000
198	C	203	ALA	0	0.016	0.014	12.253	-0.050	-0.050	0.000	0.000	0.000	0.000
199	C	204	ASN	0	-0.054	-0.023	12.029	0.141	0.141	0.000	0.000	0.000	0.000
200	C	205	ALA	0	-0.021	0.003	8.603	-0.191	-0.191	0.000	0.000	0.000	0.000
201	C	206	GLU	-1	-0.866	-0.925	8.251	-1.322	-1.322	0.000	0.000	0.000	0.000
202	C	207	PHE	0	-0.047	-0.025	8.698	-0.226	-0.226	0.000	0.000	0.000	0.000
203	C	208	GLU	-1	-0.819	-0.908	11.030	-0.281	-0.281	0.000	0.000	0.000	0.000
204	C	209	ILE	0	-0.004	-0.002	14.177	0.007	0.007	0.000	0.000	0.000	0.000
205	C	210	TRP	0	-0.036	-0.004	12.791	0.019	0.019	0.000	0.000	0.000	0.000
206	C	211	TYR	0	-0.006	-0.033	18.563	0.028	0.028	0.000	0.000	0.000	0.000
207	C	212	GLY	0	0.036	0.023	20.965	-0.006	-0.006	0.000	0.000	0.000	0.000
208	C	213	ASP	-1	-0.855	-0.945	23.206	-0.192	-0.192	0.000	0.000	0.000	0.000
209	C	214	PRO	0	-0.032	0.000	24.352	0.018	0.018	0.000	0.000	0.000	0.000
210	C	215	ASP	-1	-0.810	-0.858	27.363	-0.167	-0.167	0.000	0.000	0.000	0.000
211	C	216	LYS	1	0.829	0.908	28.793	0.119	0.119	0.000	0.000	0.000	0.000
212	C	217	ASP	-1	-0.812	-0.900	30.540	-0.070	-0.070	0.000	0.000	0.000	0.000
213	C	218	HIS	0	0.025	0.002	27.214	0.004	0.004	0.000	0.000	0.000	0.000
214	C	219	GLY	0	0.026	0.023	31.816	0.006	0.006	0.000	0.000	0.000	0.000
215	C	220	SER	0	-0.055	-0.035	34.080	0.001	0.001	0.000	0.000	0.000	0.000
216	C	221	SER	0	-0.056	-0.011	29.596	0.008	0.008	0.000	0.000	0.000	0.000
217	C	222	THR	0	-0.022	-0.013	29.192	-0.008	-0.008	0.000	0.000	0.000	0.000
218	C	223	LEU	0	-0.001	-0.015	22.529	0.006	0.006	0.000	0.000	0.000	0.000
219	C	224	GLU	-1	-0.775	-0.889	24.855	-0.026	-0.026	0.000	0.000	0.000	0.000
220	C	225	GLY	0	0.052	-0.006	21.034	0.010	0.010	0.000	0.000	0.000	0.000
221	C	226	GLY	0	0.043	0.037	20.926	0.021	0.021	0.000	0.000	0.000	0.000
222	C	227	ASP	-1	-0.823	-0.888	23.334	0.047	0.047	0.000	0.000	0.000	0.000
223	C	228	VAL	0	-0.033	-0.002	17.988	0.003	0.003	0.000	0.000	0.000	0.000
224	C	229	MET	0	-0.009	0.004	17.752	0.028	0.028	0.000	0.000	0.000	0.000
225	C	230	PRO	0	0.019	0.025	13.408	-0.023	-0.023	0.000	0.000	0.000	0.000
226	C	231	ILE	0	-0.006	-0.009	14.239	0.067	0.067	0.000	0.000	0.000	0.000
227	C	232	GLY	0	0.077	0.034	14.004	0.072	0.072	0.000	0.000	0.000	0.000
228	C	233	ASN	0	-0.066	-0.047	14.912	-0.033	-0.033	0.000	0.000	0.000	0.000
229	C	234	GLY	0	0.085	0.067	15.437	-0.026	-0.026	0.000	0.000	0.000	0.000
230	C	235	VAL	0	-0.031	-0.015	16.899	-0.042	-0.042	0.000	0.000	0.000	0.000
231	C	236	VAL	0	0.003	0.004	16.505	0.024	0.024	0.000	0.000	0.000	0.000
232	C	237	LEU	0	-0.012	0.005	18.966	-0.017	-0.017	0.000	0.000	0.000	0.000
233	C	238	ILE	0	0.002	-0.013	21.105	-0.003	-0.003	0.000	0.000	0.000	0.000
234	C	239	GLY	0	0.009	0.018	23.614	-0.002	-0.002	0.000	0.000	0.000	0.000
235	C	240	MET	0	-0.048	-0.027	26.770	-0.014	-0.014	0.000	0.000	0.000	0.000
236	C	241	GLY	0	0.058	0.026	29.886	0.007	0.007	0.000	0.000	0.000	0.000
237	C	242	GLU	-1	-0.796	-0.860	32.562	0.005	0.005	0.000	0.000	0.000	0.000
238	C	243	ARG	1	0.875	0.951	29.632	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	244	SER	0	0.056	0.011	26.585	-0.014	-0.014	0.000	0.000	0.000	0.000
240	C	245	SER	0	0.005	-0.022	28.646	0.006	0.006	0.000	0.000	0.000	0.000
241	C	246	ARG	1	0.998	0.974	29.435	0.015	0.015	0.000	0.000	0.000	0.000
242	C	247	GLN	0	0.005	0.003	30.242	0.001	0.001	0.000	0.000	0.000	0.000
243	C	248	ALA	0	0.052	0.047	26.521	-0.008	-0.008	0.000	0.000	0.000	0.000
244	C	249	ILE	0	0.008	0.005	25.326	-0.008	-0.008	0.000	0.000	0.000	0.000
245	C	250	GLY	0	-0.001	0.005	25.433	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	251	GLN	0	-0.013	-0.016	26.275	-0.013	-0.013	0.000	0.000	0.000	0.000
247	C	252	VAL	0	0.006	0.005	20.375	-0.014	-0.014	0.000	0.000	0.000	0.000
248	C	253	ALA	0	0.017	0.007	21.547	-0.011	-0.011	0.000	0.000	0.000	0.000
249	C	254	GLN	0	-0.027	-0.025	22.691	-0.009	-0.009	0.000	0.000	0.000	0.000
250	C	255	SER	0	-0.015	-0.024	20.944	-0.015	-0.015	0.000	0.000	0.000	0.000
251	C	256	LEU	0	-0.004	-0.001	16.587	-0.020	-0.020	0.000	0.000	0.000	0.000
252	C	257	PHE	0	-0.022	-0.026	19.058	-0.008	-0.008	0.000	0.000	0.000	0.000
253	C	258	ALA	0	-0.029	-0.009	21.606	-0.001	-0.001	0.000	0.000	0.000	0.000
254	C	259	LYS	1	0.806	0.909	17.404	0.246	0.246	0.000	0.000	0.000	0.000
255	C	260	GLY	0	-0.026	-0.005	17.182	-0.021	-0.021	0.000	0.000	0.000	0.000
256	C	261	ALA	0	-0.019	-0.002	14.800	0.013	0.013	0.000	0.000	0.000	0.000
257	C	262	ALA	0	-0.038	-0.024	15.233	0.031	0.031	0.000	0.000	0.000	0.000
258	C	263	GLU	-1	-0.937	-0.964	17.847	0.071	0.071	0.000	0.000	0.000	0.000
259	C	264	ARG	1	0.755	0.855	20.692	-0.088	-0.088	0.000	0.000	0.000	0.000
260	C	265	VAL	0	0.011	0.019	21.172	0.010	0.010	0.000	0.000	0.000	0.000
261	C	266	ILE	0	-0.043	-0.028	22.972	-0.003	-0.003	0.000	0.000	0.000	0.000
262	C	267	VAL	0	0.029	0.004	25.092	0.004	0.004	0.000	0.000	0.000	0.000
263	C	268	ALA	0	0.013	0.007	26.891	0.002	0.002	0.000	0.000	0.000	0.000
264	C	269	GLY	0	-0.006	-0.012	28.532	-0.004	-0.004	0.000	0.000	0.000	0.000
265	C	270	LEU	0	0.015	0.006	29.239	0.004	0.004	0.000	0.000	0.000	0.000
266	C	271	PRO	0	0.021	0.023	32.925	-0.006	-0.006	0.000	0.000	0.000	0.000
267	C	272	LYS	1	0.755	0.857	36.530	-0.011	-0.011	0.000	0.000	0.000	0.000
268	C	273	SER	0	0.006	-0.001	36.682	0.002	0.002	0.000	0.000	0.000	0.000
269	C	274	ARG	1	0.923	0.936	39.020	-0.015	-0.015	0.000	0.000	0.000	0.000
270	C	275	ALA	0	0.035	0.021	37.419	-0.003	-0.003	0.000	0.000	0.000	0.000
271	C	276	ALA	0	-0.035	-0.015	33.641	0.003	0.003	0.000	0.000	0.000	0.000
272	C	277	MET	0	0.019	0.018	31.382	0.004	0.004	0.000	0.000	0.000	0.000
273	C	278	HIS	0	-0.044	-0.023	26.304	0.001	0.001	0.000	0.000	0.000	0.000
274	C	279	LEU	0	0.023	-0.008	23.547	0.007	0.007	0.000	0.000	0.000	0.000
275	C	280	ASP	-1	-0.782	-0.899	22.699	0.105	0.105	0.000	0.000	0.000	0.000
276	C	281	THR	0	-0.074	-0.018	24.651	0.004	0.004	0.000	0.000	0.000	0.000
277	C	282	VAL	0	-0.004	-0.002	28.034	0.000	0.000	0.000	0.000	0.000	0.000
278	C	283	PHE	0	0.035	0.013	23.075	0.003	0.003	0.000	0.000	0.000	0.000
279	C	284	SER	0	0.003	-0.005	22.552	-0.001	-0.001	0.000	0.000	0.000	0.000
280	C	285	PHE	0	0.033	0.027	19.237	-0.005	-0.005	0.000	0.000	0.000	0.000
281	C	286	CYS	0	-0.046	-0.017	20.364	0.005	0.005	0.000	0.000	0.000	0.000
282	C	287	ASP	-1	-0.779	-0.884	18.991	0.367	0.367	0.000	0.000	0.000	0.000
283	C	288	ARG	1	0.798	0.882	16.753	-0.392	-0.392	0.000	0.000	0.000	0.000
284	C	289	ASP	-1	-0.792	-0.867	18.779	0.241	0.241	0.000	0.000	0.000	0.000
285	C	290	LEU	0	-0.018	0.006	22.044	-0.028	-0.028	0.000	0.000	0.000	0.000
286	C	291	VAL	0	-0.012	-0.001	22.776	0.019	0.019	0.000	0.000	0.000	0.000
287	C	292	THR	0	0.028	-0.011	25.094	-0.006	-0.006	0.000	0.000	0.000	0.000
288	C	293	VAL	0	-0.023	-0.025	27.501	-0.001	-0.001	0.000	0.000	0.000	0.000
289	C	294	PHE	0	0.054	0.046	30.291	-0.002	-0.002	0.000	0.000	0.000	0.000
290	C	295	PRO	0	-0.041	-0.037	32.908	-0.005	-0.005	0.000	0.000	0.000	0.000
291	C	296	GLU	-1	-0.954	-0.976	35.567	0.048	0.048	0.000	0.000	0.000	0.000
292	C	297	VAL	0	0.027	0.020	32.949	-0.004	-0.004	0.000	0.000	0.000	0.000
293	C	298	VAL	0	-0.014	-0.018	30.560	-0.001	-0.001	0.000	0.000	0.000	0.000
294	C	299	LYS	1	0.768	0.869	33.128	-0.085	-0.085	0.000	0.000	0.000	0.000
295	C	300	GLU	-1	-0.899	-0.942	36.097	0.046	0.046	0.000	0.000	0.000	0.000
296	C	301	ILE	0	-0.085	-0.020	29.732	-0.005	-0.005	0.000	0.000	0.000	0.000
297	C	302	VAL	0	0.008	0.003	33.354	0.003	0.003	0.000	0.000	0.000	0.000
298	C	303	PRO	0	-0.023	0.001	30.009	-0.002	-0.002	0.000	0.000	0.000	0.000
299	C	304	PHE	0	-0.012	-0.020	29.792	-0.006	-0.006	0.000	0.000	0.000	0.000
300	C	305	SER	0	-0.070	-0.059	27.419	0.005	0.005	0.000	0.000	0.000	0.000
301	C	306	LEU	0	-0.018	-0.001	26.044	-0.006	-0.006	0.000	0.000	0.000	0.000
302	C	307	ARG	1	0.942	0.958	25.309	-0.041	-0.041	0.000	0.000	0.000	0.000
303	C	308	PRO	0	0.069	0.038	23.293	-0.006	-0.006	0.000	0.000	0.000	0.000
304	C	309	ASP	-1	-0.833	-0.890	26.235	-0.005	-0.005	0.000	0.000	0.000	0.000
305	C	310	PRO	0	0.000	-0.015	28.589	-0.005	-0.005	0.000	0.000	0.000	0.000
306	C	311	SER	0	-0.077	-0.044	30.881	-0.002	-0.002	0.000	0.000	0.000	0.000
307	C	312	SER	0	-0.018	-0.005	32.003	-0.001	-0.001	0.000	0.000	0.000	0.000
308	C	313	PRO	0	-0.010	-0.018	33.204	-0.006	-0.006	0.000	0.000	0.000	0.000
309	C	314	TYR	0	-0.018	-0.001	30.882	-0.005	-0.005	0.000	0.000	0.000	0.000
310	C	315	GLY	0	0.038	0.023	28.879	-0.005	-0.005	0.000	0.000	0.000	0.000
311	C	316	MET	0	-0.069	-0.007	26.830	0.001	0.001	0.000	0.000	0.000	0.000
312	C	317	ASN	0	-0.038	-0.021	29.350	0.004	0.004	0.000	0.000	0.000	0.000
313	C	318	ILE	0	-0.001	-0.007	29.742	0.002	0.002	0.000	0.000	0.000	0.000
314	C	319	ARG	1	0.831	0.900	31.534	-0.040	-0.040	0.000	0.000	0.000	0.000
315	C	320	ARG	1	0.837	0.904	32.131	-0.032	-0.032	0.000	0.000	0.000	0.000
316	C	321	GLU	-1	-0.776	-0.846	30.106	0.053	0.053	0.000	0.000	0.000	0.000
317	C	322	GLU	-1	-0.817	-0.893	33.517	0.038	0.038	0.000	0.000	0.000	0.000
318	C	323	LYS	1	0.843	0.945	31.522	-0.081	-0.081	0.000	0.000	0.000	0.000
319	C	324	THR	0	0.028	-0.021	33.638	0.000	0.000	0.000	0.000	0.000	0.000
320	C	325	PHE	0	0.051	0.012	25.619	0.005	0.005	0.000	0.000	0.000	0.000
321	C	326	LEU	0	0.033	0.014	28.377	0.008	0.008	0.000	0.000	0.000	0.000
322	C	327	GLU	-1	-0.838	-0.896	28.065	0.095	0.095	0.000	0.000	0.000	0.000
323	C	328	VAL	0	-0.025	-0.008	27.197	0.005	0.005	0.000	0.000	0.000	0.000
324	C	329	VAL	0	0.038	0.024	22.960	0.005	0.005	0.000	0.000	0.000	0.000
325	C	330	ALA	0	-0.005	0.015	23.764	0.015	0.015	0.000	0.000	0.000	0.000
326	C	331	GLU	-1	-0.818	-0.899	24.429	0.097	0.097	0.000	0.000	0.000	0.000
327	C	332	SER	0	-0.112	-0.069	22.761	0.004	0.004	0.000	0.000	0.000	0.000
328	C	333	LEU	0	0.024	0.022	18.290	0.005	0.005	0.000	0.000	0.000	0.000
329	C	334	GLY	0	0.016	0.016	20.733	0.020	0.020	0.000	0.000	0.000	0.000
330	C	335	LEU	0	-0.062	-0.018	21.054	0.003	0.003	0.000	0.000	0.000	0.000
331	C	336	LYS	1	0.937	0.956	24.613	-0.154	-0.154	0.000	0.000	0.000	0.000
332	C	337	LYS	1	0.924	0.948	27.427	-0.143	-0.143	0.000	0.000	0.000	0.000
333	C	338	LEU	0	0.054	0.046	23.587	0.011	0.011	0.000	0.000	0.000	0.000
334	C	339	ARG	1	0.701	0.806	22.686	-0.270	-0.270	0.000	0.000	0.000	0.000
335	C	340	VAL	0	-0.008	-0.013	27.038	0.007	0.007	0.000	0.000	0.000	0.000
336	C	341	VAL	0	-0.018	-0.001	29.035	-0.004	-0.004	0.000	0.000	0.000	0.000
337	C	342	GLU	-1	-0.874	-0.922	30.688	0.094	0.094	0.000	0.000	0.000	0.000
338	C	343	THR	0	-0.009	-0.011	31.018	0.001	0.001	0.000	0.000	0.000	0.000
339	C	344	GLY	0	0.064	0.034	33.688	-0.003	-0.003	0.000	0.000	0.000	0.000
340	C	345	GLY	0	-0.020	0.006	35.662	-0.006	-0.006	0.000	0.000	0.000	0.000
341	C	346	ASN	0	0.013	-0.023	38.609	-0.002	-0.002	0.000	0.000	0.000	0.000
342	C	347	SER	0	0.007	0.005	42.235	0.002	0.002	0.000	0.000	0.000	0.000
343	C	348	PHE	0	-0.075	-0.023	42.919	-0.002	-0.002	0.000	0.000	0.000	0.000
344	C	349	ALA	0	-0.001	-0.001	42.123	0.001	0.001	0.000	0.000	0.000	0.000
345	C	350	ALA	0	-0.064	-0.034	40.333	0.000	0.000	0.000	0.000	0.000	0.000
346	C	351	GLU	-1	-0.857	-0.910	37.555	0.091	0.091	0.000	0.000	0.000	0.000
347	C	352	ARG	1	0.812	0.897	41.336	-0.072	-0.072	0.000	0.000	0.000	0.000
348	C	353	GLU	-1	-0.714	-0.844	39.498	0.078	0.078	0.000	0.000	0.000	0.000
349	C	354	GLN	0	-0.074	-0.059	39.066	-0.007	-0.007	0.000	0.000	0.000	0.000
350	C	355	TRP	0	-0.027	-0.008	35.570	0.004	0.004	0.000	0.000	0.000	0.000
351	C	356	ASP	-1	-0.797	-0.865	34.441	0.099	0.099	0.000	0.000	0.000	0.000
352	C	357	ASP	-1	-0.766	-0.905	31.262	0.094	0.094	0.000	0.000	0.000	0.000
353	C	358	GLY	0	0.013	0.005	28.932	-0.001	-0.001	0.000	0.000	0.000	0.000
354	C	359	ASN	0	-0.023	-0.011	26.998	0.025	0.025	0.000	0.000	0.000	0.000
355	C	360	ASN	0	0.022	0.006	24.055	-0.001	-0.001	0.000	0.000	0.000	0.000
356	C	361	VAL	0	-0.006	0.014	22.739	0.000	0.000	0.000	0.000	0.000	0.000
357	C	362	VAL	0	-0.009	-0.016	16.625	0.008	0.008	0.000	0.000	0.000	0.000
358	C	363	CYS	0	-0.010	0.010	16.179	-0.004	-0.004	0.000	0.000	0.000	0.000
359	C	364	LEU	0	-0.006	0.004	14.018	0.048	0.048	0.000	0.000	0.000	0.000
360	C	365	GLU	-1	-0.847	-0.925	12.739	0.904	0.904	0.000	0.000	0.000	0.000
361	C	366	PRO	0	-0.001	0.005	13.382	-0.082	-0.082	0.000	0.000	0.000	0.000
362	C	367	GLY	0	0.066	0.046	16.599	-0.011	-0.011	0.000	0.000	0.000	0.000
363	C	368	VAL	0	-0.042	-0.009	17.354	-0.034	-0.034	0.000	0.000	0.000	0.000
364	C	369	VAL	0	0.018	0.004	18.042	0.037	0.037	0.000	0.000	0.000	0.000
365	C	370	VAL	0	-0.007	0.004	18.893	-0.019	-0.019	0.000	0.000	0.000	0.000
366	C	371	GLY	0	0.047	0.011	21.620	-0.005	-0.005	0.000	0.000	0.000	0.000
367	C	372	TYR	0	-0.052	-0.041	25.046	0.000	0.000	0.000	0.000	0.000	0.000
368	C	373	ASP	-1	-0.809	-0.908	28.421	0.092	0.092	0.000	0.000	0.000	0.000
369	C	374	ARG	1	0.887	0.930	31.037	-0.066	-0.066	0.000	0.000	0.000	0.000
370	C	375	ASN	0	-0.038	-0.001	29.682	-0.013	-0.013	0.000	0.000	0.000	0.000
371	C	376	THR	0	-0.016	-0.030	32.504	0.008	0.008	0.000	0.000	0.000	0.000
372	C	377	TYR	0	0.064	0.043	33.882	0.011	0.011	0.000	0.000	0.000	0.000
373	C	378	THR	0	0.020	-0.013	29.912	0.008	0.008	0.000	0.000	0.000	0.000
374	C	379	ASN	0	-0.017	-0.022	28.910	0.019	0.019	0.000	0.000	0.000	0.000
375	C	380	THR	0	-0.104	-0.059	30.051	0.011	0.011	0.000	0.000	0.000	0.000
376	C	381	LEU	0	-0.036	-0.013	32.064	0.007	0.007	0.000	0.000	0.000	0.000
377	C	382	LEU	0	0.036	0.003	25.096	0.008	0.008	0.000	0.000	0.000	0.000
378	C	383	ARG	1	0.887	0.944	27.459	-0.155	-0.155	0.000	0.000	0.000	0.000
379	C	384	LYS	1	0.871	0.942	28.748	-0.120	-0.120	0.000	0.000	0.000	0.000
380	C	385	ALA	0	-0.034	-0.009	28.009	-0.002	-0.002	0.000	0.000	0.000	0.000
381	C	386	GLY	0	-0.019	-0.013	25.713	0.011	0.011	0.000	0.000	0.000	0.000
382	C	387	VAL	0	-0.020	-0.003	22.110	0.019	0.019	0.000	0.000	0.000	0.000
383	C	388	GLU	-1	-0.785	-0.863	21.451	0.283	0.283	0.000	0.000	0.000	0.000
384	C	389	VAL	0	-0.034	-0.014	22.410	0.017	0.017	0.000	0.000	0.000	0.000
385	C	390	ILE	0	0.028	0.030	19.796	-0.025	-0.025	0.000	0.000	0.000	0.000
386	C	391	THR	0	-0.020	-0.014	23.895	-0.003	-0.003	0.000	0.000	0.000	0.000
387	C	392	ILE	0	0.002	0.009	23.731	-0.002	-0.002	0.000	0.000	0.000	0.000
388	C	393	SER	0	-0.012	-0.013	26.988	-0.003	-0.003	0.000	0.000	0.000	0.000
389	C	394	ALA	0	-0.011	-0.021	29.364	-0.001	-0.001	0.000	0.000	0.000	0.000
390	C	395	SER	0	-0.095	-0.044	31.284	-0.006	-0.006	0.000	0.000	0.000	0.000
391	C	396	GLU	-1	-0.815	-0.916	32.110	0.023	0.023	0.000	0.000	0.000	0.000
392	C	397	LEU	0	-0.002	-0.002	25.657	-0.006	-0.006	0.000	0.000	0.000	0.000
393	C	398	GLY	0	0.015	0.031	28.716	0.007	0.007	0.000	0.000	0.000	0.000
394	C	399	ARG	1	0.857	0.934	31.010	-0.057	-0.057	0.000	0.000	0.000	0.000
395	C	400	GLY	0	0.077	0.063	32.642	-0.005	-0.005	0.000	0.000	0.000	0.000
396	C	401	ARG	1	0.758	0.811	26.303	-0.013	-0.013	0.000	0.000	0.000	0.000
397	C	402	GLY	0	-0.026	-0.009	27.545	0.003	0.003	0.000	0.000	0.000	0.000
398	C	403	GLY	0	0.094	0.027	25.658	0.003	0.003	0.000	0.000	0.000	0.000
399	C	404	GLY	0	0.008	0.010	21.976	-0.007	-0.007	0.000	0.000	0.000	0.000
400	C	405	HIS	1	0.754	0.850	19.006	-0.175	-0.175	0.000	0.000	0.000	0.000
401	C	406	CYS	0	0.014	0.003	20.139	-0.009	-0.009	0.000	0.000	0.000	0.000
402	C	407	MET	0	-0.119	-0.045	21.601	-0.022	-0.022	0.000	0.000	0.000	0.000
403	C	408	THR	0	-0.015	-0.025	16.070	0.018	0.018	0.000	0.000	0.000	0.000
404	C	409	CYS	0	-0.019	0.011	15.602	-0.002	-0.002	0.000	0.000	0.000	0.000
405	C	410	PRO	0	-0.033	-0.027	11.296	-0.016	-0.016	0.000	0.000	0.000	0.000
406	C	411	ILE	0	0.032	0.022	8.276	-0.097	-0.097	0.000	0.000	0.000	0.000
407	C	412	VAL	0	0.015	0.006	2.957	-0.932	-0.112	0.270	-0.369	-0.721	0.004
408	C	413	ARG	1	0.798	0.890	6.188	-0.680	-0.680	0.000	0.000	0.000	0.000
409	C	414	ASP	-1	-0.764	-0.834	4.674	3.625	3.743	-0.001	-0.008	-0.109	0.000
410	C	415	PRO	0	0.015	0.018	6.518	-0.358	-0.358	0.000	0.000	0.000	0.000
411	C	416	ILE	0	-0.019	-0.016	9.524	0.127	0.127	0.000	0.000	0.000	0.000
412	C	417	ASP	-1	-0.842	-0.884	12.163	0.413	0.413	0.000	0.000	0.000	0.000
413	C	418	TYR	0	-0.059	-0.045	14.574	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:6:THR)