FMO DATABASE

FMODB ID: R9MN8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-7332402.152133
FMO2-HF: Nuclear repulsion	7170497.719002
FMO2-HF: Total energy	-161904.433131
FMO2-MP2: Total energy	-162373.968161

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.
-6.359	-3.071	0.023	-1.502	-1.808	0.003

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 : 0.001 / q_NPA : -0.008

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	8	LEU	0	0.007	0.018	3.731	-1.055	1.212	-0.011	-1.189	-1.067	0.003
4	C	9	GLY	0	0.032	0.012	6.470	-0.087	-0.087	0.000	0.000	0.000	0.000
5	C	10	VAL	0	-0.070	-0.007	6.591	-0.155	-0.155	0.000	0.000	0.000	0.000
6	C	11	HIS	0	0.002	-0.012	6.004	0.377	0.377	0.000	0.000	0.000	0.000
7	C	12	SER	0	-0.010	-0.017	9.804	0.135	0.135	0.000	0.000	0.000	0.000
8	C	13	GLU	-1	-0.829	-0.925	12.346	-0.401	-0.401	0.000	0.000	0.000	0.000
9	C	14	ALA	0	0.009	-0.021	14.290	0.028	0.028	0.000	0.000	0.000	0.000
10	C	15	GLY	0	0.040	0.030	10.195	0.046	0.046	0.000	0.000	0.000	0.000
11	C	16	LYS	1	0.940	0.984	8.113	0.020	0.020	0.000	0.000	0.000	0.000
12	C	17	LEU	0	-0.014	-0.001	7.650	-0.263	-0.263	0.000	0.000	0.000	0.000
13	C	18	ARG	1	0.794	0.862	3.625	0.515	0.802	0.001	-0.035	-0.253	0.000
14	C	19	LYS	1	0.859	0.927	6.386	0.541	0.541	0.000	0.000	0.000	0.000
15	C	20	VAL	0	0.018	0.012	9.024	-0.140	-0.140	0.000	0.000	0.000	0.000
16	C	21	MET	0	0.019	0.026	12.467	0.048	0.048	0.000	0.000	0.000	0.000
17	C	22	VAL	0	-0.006	-0.001	15.475	-0.008	-0.008	0.000	0.000	0.000	0.000
18	C	23	CYS	0	0.004	0.003	18.967	0.005	0.005	0.000	0.000	0.000	0.000
19	C	24	SER	0	-0.033	-0.012	22.300	0.005	0.005	0.000	0.000	0.000	0.000
20	C	25	PRO	0	-0.032	-0.007	25.028	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	26	GLY	0	-0.002	-0.021	28.620	0.006	0.006	0.000	0.000	0.000	0.000
22	C	27	LEU	0	0.025	0.016	30.494	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	28	ALA	0	0.028	0.011	31.352	0.001	0.001	0.000	0.000	0.000	0.000
24	C	29	HIS	0	0.072	0.026	29.283	0.006	0.006	0.000	0.000	0.000	0.000
25	C	30	GLN	0	-0.092	-0.040	34.415	0.003	0.003	0.000	0.000	0.000	0.000
26	C	31	ARG	1	0.784	0.897	36.122	0.048	0.048	0.000	0.000	0.000	0.000
27	C	32	LEU	0	-0.032	0.014	34.794	-0.001	-0.001	0.000	0.000	0.000	0.000
28	C	33	THR	0	-0.022	0.001	38.960	0.005	0.005	0.000	0.000	0.000	0.000
29	C	34	PRO	0	0.077	0.008	42.014	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	35	SER	0	0.021	-0.002	43.850	-0.001	-0.001	0.000	0.000	0.000	0.000
31	C	36	ASN	0	-0.024	0.006	40.787	-0.002	-0.002	0.000	0.000	0.000	0.000
32	C	37	CYS	0	0.004	0.004	38.970	-0.004	-0.004	0.000	0.000	0.000	0.000
33	C	38	ASP	-1	-0.870	-0.927	38.294	-0.064	-0.064	0.000	0.000	0.000	0.000
34	C	39	GLU	-1	-0.970	-0.986	39.074	-0.059	-0.059	0.000	0.000	0.000	0.000
35	C	40	LEU	0	-0.074	-0.031	36.215	-0.004	-0.004	0.000	0.000	0.000	0.000
36	C	41	LEU	0	-0.116	-0.055	33.903	-0.007	-0.007	0.000	0.000	0.000	0.000
37	C	42	PHE	0	-0.012	-0.007	30.306	-0.007	-0.007	0.000	0.000	0.000	0.000
38	C	43	ASP	-1	-0.899	-0.950	33.779	-0.080	-0.080	0.000	0.000	0.000	0.000
39	C	44	ASP	-1	-0.837	-0.926	36.340	-0.046	-0.046	0.000	0.000	0.000	0.000
40	C	45	VAL	0	-0.048	-0.028	36.977	-0.002	-0.002	0.000	0.000	0.000	0.000
41	C	46	ILE	0	0.001	0.016	32.443	0.001	0.001	0.000	0.000	0.000	0.000
42	C	47	TRP	0	0.003	-0.010	36.662	0.004	0.004	0.000	0.000	0.000	0.000
43	C	48	VAL	0	0.045	0.002	32.900	0.001	0.001	0.000	0.000	0.000	0.000
44	C	49	ASN	0	-0.046	-0.036	32.709	-0.001	-0.001	0.000	0.000	0.000	0.000
45	C	50	GLN	0	0.009	0.032	32.862	0.007	0.007	0.000	0.000	0.000	0.000
46	C	51	ALA	0	0.105	0.045	30.648	0.001	0.001	0.000	0.000	0.000	0.000
47	C	52	LYS	1	0.916	0.965	28.413	0.022	0.022	0.000	0.000	0.000	0.000
48	C	53	ARG	1	0.852	0.924	27.716	0.011	0.011	0.000	0.000	0.000	0.000
49	C	54	ASP	-1	-0.828	-0.915	28.155	-0.022	-0.022	0.000	0.000	0.000	0.000
50	C	55	HIS	0	-0.026	-0.021	22.338	0.000	0.000	0.000	0.000	0.000	0.000
51	C	56	PHE	0	-0.015	-0.019	22.912	0.000	0.000	0.000	0.000	0.000	0.000
52	C	57	ASP	-1	-0.819	-0.903	23.486	0.008	0.008	0.000	0.000	0.000	0.000
53	C	58	PHE	0	-0.008	-0.010	19.509	0.007	0.007	0.000	0.000	0.000	0.000
54	C	59	VAL	0	-0.009	-0.007	18.460	0.001	0.001	0.000	0.000	0.000	0.000
55	C	60	THR	0	-0.043	-0.034	18.791	0.022	0.022	0.000	0.000	0.000	0.000
56	C	61	LYS	1	0.860	0.931	19.894	0.024	0.024	0.000	0.000	0.000	0.000
57	C	62	MET	0	-0.042	0.002	15.613	-0.011	-0.011	0.000	0.000	0.000	0.000
58	C	63	ARG	1	0.981	0.989	15.112	-0.124	-0.124	0.000	0.000	0.000	0.000
59	C	64	GLU	-1	-0.977	-0.989	15.758	0.122	0.122	0.000	0.000	0.000	0.000
60	C	65	ARG	1	0.884	0.945	15.120	0.003	0.003	0.000	0.000	0.000	0.000
61	C	66	GLY	0	-0.046	-0.021	12.226	0.016	0.016	0.000	0.000	0.000	0.000
62	C	67	ILE	0	-0.072	-0.021	10.605	0.076	0.076	0.000	0.000	0.000	0.000
63	C	68	ASP	-1	-0.858	-0.920	9.035	0.067	0.067	0.000	0.000	0.000	0.000
64	C	69	VAL	0	-0.034	-0.029	10.912	-0.095	-0.095	0.000	0.000	0.000	0.000
65	C	70	LEU	0	0.018	0.013	11.061	0.016	0.016	0.000	0.000	0.000	0.000
66	C	71	GLU	-1	-0.741	-0.875	14.949	-0.088	-0.088	0.000	0.000	0.000	0.000
67	C	72	MET	0	0.037	0.011	18.622	0.009	0.009	0.000	0.000	0.000	0.000
68	C	73	HIS	1	0.885	0.929	20.205	0.070	0.070	0.000	0.000	0.000	0.000
69	C	74	ASN	0	0.001	0.010	18.897	0.010	0.010	0.000	0.000	0.000	0.000
70	C	75	LEU	0	0.049	0.022	14.326	0.002	0.002	0.000	0.000	0.000	0.000
71	C	76	LEU	0	0.007	0.019	18.441	-0.004	-0.004	0.000	0.000	0.000	0.000
72	C	77	THR	0	-0.028	-0.022	21.806	0.007	0.007	0.000	0.000	0.000	0.000
73	C	78	GLU	-1	-0.883	-0.920	17.095	-0.039	-0.039	0.000	0.000	0.000	0.000
74	C	79	THR	0	0.008	-0.025	19.179	-0.006	-0.006	0.000	0.000	0.000	0.000
75	C	80	ILE	0	-0.083	-0.041	20.811	0.000	0.000	0.000	0.000	0.000	0.000
76	C	81	GLN	0	-0.054	-0.016	23.191	0.011	0.011	0.000	0.000	0.000	0.000
77	C	82	ASN	0	-0.001	0.019	21.275	0.016	0.016	0.000	0.000	0.000	0.000
78	C	83	PRO	0	0.053	-0.003	24.324	-0.007	-0.007	0.000	0.000	0.000	0.000
79	C	84	GLU	-1	-0.938	-0.968	24.947	-0.108	-0.108	0.000	0.000	0.000	0.000
80	C	85	ALA	0	0.010	0.012	22.793	-0.006	-0.006	0.000	0.000	0.000	0.000
81	C	86	LEU	0	0.018	0.004	24.783	-0.005	-0.005	0.000	0.000	0.000	0.000
82	C	87	LYS	1	0.876	0.920	27.649	0.072	0.072	0.000	0.000	0.000	0.000
83	C	88	TRP	0	0.012	0.011	25.064	-0.002	-0.002	0.000	0.000	0.000	0.000
84	C	89	ILE	0	0.032	0.013	24.439	-0.003	-0.003	0.000	0.000	0.000	0.000
85	C	90	LEU	0	-0.012	-0.012	28.307	0.001	0.001	0.000	0.000	0.000	0.000
86	C	91	ASP	-1	-0.833	-0.887	31.480	-0.071	-0.071	0.000	0.000	0.000	0.000
87	C	92	ARG	1	0.732	0.838	28.578	0.124	0.124	0.000	0.000	0.000	0.000
88	C	93	LYS	1	0.908	0.967	30.291	0.089	0.089	0.000	0.000	0.000	0.000
89	C	94	ILE	0	-0.032	-0.006	33.042	0.004	0.004	0.000	0.000	0.000	0.000
90	C	95	THR	0	0.045	0.024	36.372	0.003	0.003	0.000	0.000	0.000	0.000
91	C	96	ALA	0	-0.023	-0.022	39.047	0.002	0.002	0.000	0.000	0.000	0.000
92	C	97	ASP	-1	-0.892	-0.954	40.243	-0.064	-0.064	0.000	0.000	0.000	0.000
93	C	98	SER	0	-0.075	-0.025	36.999	0.001	0.001	0.000	0.000	0.000	0.000
94	C	99	VAL	0	-0.008	-0.006	38.653	0.002	0.002	0.000	0.000	0.000	0.000
95	C	100	GLY	0	0.051	0.037	41.363	0.003	0.003	0.000	0.000	0.000	0.000
96	C	101	LEU	0	-0.030	-0.053	44.384	0.000	0.000	0.000	0.000	0.000	0.000
97	C	102	GLY	0	-0.035	-0.013	46.484	0.001	0.001	0.000	0.000	0.000	0.000
98	C	103	LEU	0	0.019	0.024	43.338	0.002	0.002	0.000	0.000	0.000	0.000
99	C	104	THR	0	0.011	0.015	40.533	0.001	0.001	0.000	0.000	0.000	0.000
100	C	105	SER	0	-0.015	-0.003	40.458	-0.001	-0.001	0.000	0.000	0.000	0.000
101	C	106	GLU	-1	-0.775	-0.850	41.593	-0.030	-0.030	0.000	0.000	0.000	0.000
102	C	107	LEU	0	0.004	0.011	37.021	0.001	0.001	0.000	0.000	0.000	0.000
103	C	108	ARG	1	0.832	0.883	33.167	0.060	0.060	0.000	0.000	0.000	0.000
104	C	109	SER	0	-0.012	-0.004	36.769	0.001	0.001	0.000	0.000	0.000	0.000
105	C	110	TRP	0	0.007	-0.002	37.002	0.000	0.000	0.000	0.000	0.000	0.000
106	C	111	LEU	0	-0.016	-0.014	33.500	0.001	0.001	0.000	0.000	0.000	0.000
107	C	112	GLU	-1	-0.877	-0.947	33.254	-0.047	-0.047	0.000	0.000	0.000	0.000
108	C	113	SER	0	-0.044	-0.007	34.089	0.002	0.002	0.000	0.000	0.000	0.000
109	C	114	LEU	0	-0.061	-0.011	33.345	0.005	0.005	0.000	0.000	0.000	0.000
110	C	115	GLU	-1	-0.892	-0.945	30.841	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	116	PRO	0	0.079	0.030	26.419	-0.003	-0.003	0.000	0.000	0.000	0.000
112	C	117	ARG	1	0.990	0.987	26.691	-0.003	-0.003	0.000	0.000	0.000	0.000
113	C	118	LYS	1	0.877	0.930	27.688	0.006	0.006	0.000	0.000	0.000	0.000
114	C	119	LEU	0	0.023	0.024	29.089	-0.005	-0.005	0.000	0.000	0.000	0.000
115	C	120	ALA	0	0.054	0.010	25.453	-0.006	-0.006	0.000	0.000	0.000	0.000
116	C	121	GLU	-1	-0.983	-1.001	27.391	-0.037	-0.037	0.000	0.000	0.000	0.000
117	C	122	TYR	0	-0.008	-0.001	29.364	-0.002	-0.002	0.000	0.000	0.000	0.000
118	C	123	LEU	0	-0.080	-0.016	27.197	-0.004	-0.004	0.000	0.000	0.000	0.000
119	C	124	ILE	0	0.000	-0.008	24.439	-0.005	-0.005	0.000	0.000	0.000	0.000
120	C	125	GLY	0	0.004	-0.010	28.969	-0.002	-0.002	0.000	0.000	0.000	0.000
121	C	126	GLY	0	0.028	0.026	32.222	0.003	0.003	0.000	0.000	0.000	0.000
122	C	127	VAL	0	-0.029	-0.027	34.737	0.004	0.004	0.000	0.000	0.000	0.000
123	C	128	ALA	0	-0.004	-0.015	37.568	-0.002	-0.002	0.000	0.000	0.000	0.000
124	C	129	ALA	0	0.027	-0.006	41.184	0.001	0.001	0.000	0.000	0.000	0.000
125	C	130	ASP	-1	-0.857	-0.919	44.094	-0.028	-0.028	0.000	0.000	0.000	0.000
126	C	131	ASP	-1	-0.829	-0.881	39.261	-0.034	-0.034	0.000	0.000	0.000	0.000
127	C	132	LEU	0	-0.025	-0.002	40.668	0.001	0.001	0.000	0.000	0.000	0.000
128	C	133	PRO	0	-0.041	-0.009	42.450	0.002	0.002	0.000	0.000	0.000	0.000
129	C	134	ALA	0	-0.026	-0.029	45.386	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	135	SER	0	-0.002	-0.045	47.090	0.001	0.001	0.000	0.000	0.000	0.000
131	C	136	GLU	-1	-0.924	-0.975	49.691	-0.024	-0.024	0.000	0.000	0.000	0.000
132	C	137	GLY	0	0.067	0.024	48.581	0.000	0.000	0.000	0.000	0.000	0.000
133	C	138	ALA	0	0.046	0.012	46.460	-0.001	-0.001	0.000	0.000	0.000	0.000
134	C	139	ASN	0	-0.054	-0.034	47.839	0.000	0.000	0.000	0.000	0.000	0.000
135	C	140	ILE	0	-0.003	0.012	50.571	0.000	0.000	0.000	0.000	0.000	0.000
136	C	141	LEU	0	-0.006	0.000	44.806	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	142	LYS	1	0.912	0.957	48.063	0.024	0.024	0.000	0.000	0.000	0.000
138	C	143	MET	0	0.005	0.015	50.193	0.001	0.001	0.000	0.000	0.000	0.000
139	C	144	TYR	0	-0.006	-0.013	49.779	0.000	0.000	0.000	0.000	0.000	0.000
140	C	145	ARG	1	0.828	0.884	46.277	0.031	0.031	0.000	0.000	0.000	0.000
141	C	146	GLU	-1	-0.993	-0.988	50.437	-0.026	-0.026	0.000	0.000	0.000	0.000
142	C	147	TYR	0	-0.059	-0.042	53.627	0.001	0.001	0.000	0.000	0.000	0.000
143	C	148	LEU	0	-0.075	-0.043	53.114	0.000	0.000	0.000	0.000	0.000	0.000
144	C	149	GLY	0	0.014	0.036	51.471	-0.001	-0.001	0.000	0.000	0.000	0.000
145	C	150	HIS	0	-0.012	-0.002	48.083	-0.002	-0.002	0.000	0.000	0.000	0.000
146	C	151	SER	0	0.037	0.012	43.271	0.001	0.001	0.000	0.000	0.000	0.000
147	C	152	SER	0	-0.006	-0.002	44.098	0.000	0.000	0.000	0.000	0.000	0.000
148	C	153	PHE	0	-0.031	-0.034	39.124	0.002	0.002	0.000	0.000	0.000	0.000
149	C	154	LEU	0	0.030	0.043	39.830	-0.002	-0.002	0.000	0.000	0.000	0.000
150	C	155	LEU	0	-0.003	-0.003	34.442	-0.004	-0.004	0.000	0.000	0.000	0.000
151	C	156	PRO	0	0.019	0.018	35.710	0.003	0.003	0.000	0.000	0.000	0.000
152	C	157	PRO	0	-0.003	0.013	33.758	-0.004	-0.004	0.000	0.000	0.000	0.000
153	C	158	LEU	0	-0.010	-0.008	28.883	-0.005	-0.005	0.000	0.000	0.000	0.000
154	C	159	PRO	0	0.032	0.023	29.427	-0.006	-0.006	0.000	0.000	0.000	0.000
155	C	160	ASN	0	-0.002	-0.039	28.223	-0.004	-0.004	0.000	0.000	0.000	0.000
156	C	161	THR	0	-0.016	-0.011	25.117	-0.008	-0.008	0.000	0.000	0.000	0.000
157	C	162	GLN	0	-0.005	-0.004	23.917	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	163	PHE	0	-0.028	-0.012	23.537	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	164	THR	0	-0.026	-0.025	18.602	-0.007	-0.007	0.000	0.000	0.000	0.000
160	C	165	ARG	1	0.873	0.969	15.988	0.280	0.280	0.000	0.000	0.000	0.000
161	C	166	ASP	-1	-0.748	-0.837	20.113	-0.178	-0.178	0.000	0.000	0.000	0.000
162	C	167	THR	0	0.089	0.024	22.195	-0.013	-0.013	0.000	0.000	0.000	0.000
163	C	168	THR	0	-0.030	0.020	17.806	-0.006	-0.006	0.000	0.000	0.000	0.000
164	C	169	CYS	0	-0.004	0.037	16.566	0.017	0.017	0.000	0.000	0.000	0.000
165	C	170	TRP	0	0.054	0.029	10.979	-0.042	-0.042	0.000	0.000	0.000	0.000
166	C	171	ILE	0	-0.054	-0.025	13.356	0.007	0.007	0.000	0.000	0.000	0.000
167	C	172	TYR	0	0.027	-0.020	10.232	0.007	0.007	0.000	0.000	0.000	0.000
168	C	173	GLY	0	-0.006	0.001	9.001	-0.076	-0.076	0.000	0.000	0.000	0.000
169	C	174	GLY	0	0.044	-0.004	9.916	0.055	0.055	0.000	0.000	0.000	0.000
170	C	175	VAL	0	-0.018	-0.002	12.877	-0.005	-0.005	0.000	0.000	0.000	0.000
171	C	176	THR	0	-0.051	-0.043	15.461	0.022	0.022	0.000	0.000	0.000	0.000
172	C	177	LEU	0	0.004	-0.001	19.064	0.000	0.000	0.000	0.000	0.000	0.000
173	C	178	ASN	0	-0.007	-0.018	21.111	0.000	0.000	0.000	0.000	0.000	0.000
174	C	179	PRO	0	0.002	0.017	23.875	0.012	0.012	0.000	0.000	0.000	0.000
175	C	180	MET	0	0.013	0.017	26.159	-0.004	-0.004	0.000	0.000	0.000	0.000
176	C	181	TYR	0	0.001	0.001	28.879	0.008	0.008	0.000	0.000	0.000	0.000
177	C	182	TRP	0	0.033	0.010	32.086	0.007	0.007	0.000	0.000	0.000	0.000
178	C	183	PRO	0	0.019	-0.017	32.654	-0.005	-0.005	0.000	0.000	0.000	0.000
179	C	184	ALA	0	0.055	0.031	33.256	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	185	ARG	1	0.824	0.855	26.503	0.137	0.137	0.000	0.000	0.000	0.000
181	C	186	ARG	1	0.856	0.949	28.608	0.114	0.114	0.000	0.000	0.000	0.000
182	C	187	GLN	0	0.038	0.019	28.599	-0.006	-0.006	0.000	0.000	0.000	0.000
183	C	188	GLU	-1	-0.790	-0.858	25.645	-0.133	-0.133	0.000	0.000	0.000	0.000
184	C	189	THR	0	0.012	-0.010	23.216	-0.006	-0.006	0.000	0.000	0.000	0.000
185	C	190	LEU	0	-0.026	0.013	23.709	-0.017	-0.017	0.000	0.000	0.000	0.000
186	C	191	LEU	0	0.007	0.000	24.197	-0.003	-0.003	0.000	0.000	0.000	0.000
187	C	192	THR	0	0.010	0.007	18.924	-0.002	-0.002	0.000	0.000	0.000	0.000
188	C	193	THR	0	0.003	0.000	19.353	-0.028	-0.028	0.000	0.000	0.000	0.000
189	C	194	ALA	0	0.005	0.002	20.133	-0.013	-0.013	0.000	0.000	0.000	0.000
190	C	195	ILE	0	-0.028	-0.013	16.171	0.001	0.001	0.000	0.000	0.000	0.000
191	C	196	TYR	0	-0.015	-0.040	15.002	-0.024	-0.024	0.000	0.000	0.000	0.000
192	C	197	LYS	1	0.922	0.981	15.974	0.168	0.168	0.000	0.000	0.000	0.000
193	C	198	PHE	0	-0.036	-0.030	18.420	0.005	0.005	0.000	0.000	0.000	0.000
194	C	199	HIS	0	-0.038	-0.009	13.900	-0.018	-0.018	0.000	0.000	0.000	0.000
195	C	200	PRO	0	-0.008	0.008	13.775	-0.057	-0.057	0.000	0.000	0.000	0.000
196	C	201	GLU	-1	-0.863	-0.916	9.318	-0.349	-0.349	0.000	0.000	0.000	0.000
197	C	202	PHE	0	-0.045	-0.053	9.665	-0.172	-0.172	0.000	0.000	0.000	0.000
198	C	203	ALA	0	-0.018	-0.006	11.991	-0.037	-0.037	0.000	0.000	0.000	0.000
199	C	204	ASN	0	-0.011	-0.015	12.050	0.024	0.024	0.000	0.000	0.000	0.000
200	C	205	ALA	0	-0.047	0.000	8.119	-0.042	-0.042	0.000	0.000	0.000	0.000
201	C	206	GLU	-1	-0.920	-0.977	8.770	-0.543	-0.543	0.000	0.000	0.000	0.000
202	C	207	PHE	0	-0.066	-0.045	9.118	-0.240	-0.240	0.000	0.000	0.000	0.000
203	C	208	GLU	-1	-0.909	-0.937	11.419	-0.342	-0.342	0.000	0.000	0.000	0.000
204	C	209	ILE	0	0.026	0.015	14.765	-0.028	-0.028	0.000	0.000	0.000	0.000
205	C	210	TRP	0	-0.056	-0.007	13.170	0.067	0.067	0.000	0.000	0.000	0.000
206	C	211	TYR	0	0.024	0.002	18.879	0.039	0.039	0.000	0.000	0.000	0.000
207	C	212	GLY	0	0.023	0.027	21.588	-0.014	-0.014	0.000	0.000	0.000	0.000
208	C	213	ASP	-1	-0.891	-0.980	23.916	-0.179	-0.179	0.000	0.000	0.000	0.000
209	C	214	PRO	0	-0.009	-0.010	24.765	0.012	0.012	0.000	0.000	0.000	0.000
210	C	215	ASP	-1	-0.791	-0.832	27.777	-0.125	-0.125	0.000	0.000	0.000	0.000
211	C	216	LYS	1	0.932	0.986	29.458	0.164	0.164	0.000	0.000	0.000	0.000
212	C	217	ASP	-1	-0.917	-0.953	31.391	-0.113	-0.113	0.000	0.000	0.000	0.000
213	C	218	HIS	0	-0.050	-0.053	27.495	0.000	0.000	0.000	0.000	0.000	0.000
214	C	219	GLY	0	0.047	0.033	32.235	-0.003	-0.003	0.000	0.000	0.000	0.000
215	C	220	SER	0	-0.055	-0.035	34.824	0.001	0.001	0.000	0.000	0.000	0.000
216	C	221	SER	0	-0.078	-0.018	29.942	-0.004	-0.004	0.000	0.000	0.000	0.000
217	C	222	THR	0	-0.003	-0.011	29.428	0.002	0.002	0.000	0.000	0.000	0.000
218	C	223	LEU	0	0.005	0.003	22.502	-0.002	-0.002	0.000	0.000	0.000	0.000
219	C	224	GLU	-1	-0.806	-0.906	24.833	-0.149	-0.149	0.000	0.000	0.000	0.000
220	C	225	GLY	0	0.060	0.003	20.881	-0.007	-0.007	0.000	0.000	0.000	0.000
221	C	226	GLY	0	-0.011	0.011	21.199	-0.015	-0.015	0.000	0.000	0.000	0.000
222	C	227	ASP	-1	-0.816	-0.891	23.130	-0.179	-0.179	0.000	0.000	0.000	0.000
223	C	228	VAL	0	-0.046	-0.015	18.100	-0.002	-0.002	0.000	0.000	0.000	0.000
224	C	229	MET	0	-0.024	-0.007	17.526	-0.009	-0.009	0.000	0.000	0.000	0.000
225	C	230	PRO	0	0.008	0.016	13.355	0.028	0.028	0.000	0.000	0.000	0.000
226	C	231	ILE	0	0.001	-0.006	14.251	-0.050	-0.050	0.000	0.000	0.000	0.000
227	C	232	GLY	0	0.058	0.042	13.812	-0.009	-0.009	0.000	0.000	0.000	0.000
228	C	233	ASN	0	-0.064	-0.061	14.708	0.040	0.040	0.000	0.000	0.000	0.000
229	C	234	GLY	0	0.084	0.058	15.510	0.046	0.046	0.000	0.000	0.000	0.000
230	C	235	VAL	0	-0.018	0.002	17.073	0.042	0.042	0.000	0.000	0.000	0.000
231	C	236	VAL	0	0.017	0.017	17.110	-0.053	-0.053	0.000	0.000	0.000	0.000
232	C	237	LEU	0	-0.028	0.000	19.212	0.036	0.036	0.000	0.000	0.000	0.000
233	C	238	ILE	0	0.015	-0.005	21.259	-0.015	-0.015	0.000	0.000	0.000	0.000
234	C	239	GLY	0	-0.004	0.009	23.748	0.016	0.016	0.000	0.000	0.000	0.000
235	C	240	MET	0	-0.040	-0.026	26.702	0.001	0.001	0.000	0.000	0.000	0.000
236	C	241	GLY	0	0.053	0.017	29.845	0.006	0.006	0.000	0.000	0.000	0.000
237	C	242	GLU	-1	-0.887	-0.956	32.275	-0.103	-0.103	0.000	0.000	0.000	0.000
238	C	243	ARG	1	0.896	0.952	29.501	0.120	0.120	0.000	0.000	0.000	0.000
239	C	244	SER	0	0.014	0.004	26.834	-0.008	-0.008	0.000	0.000	0.000	0.000
240	C	245	SER	0	0.007	-0.017	29.010	0.001	0.001	0.000	0.000	0.000	0.000
241	C	246	ARG	1	0.996	0.973	29.946	0.109	0.109	0.000	0.000	0.000	0.000
242	C	247	GLN	0	-0.018	-0.021	30.978	-0.010	-0.010	0.000	0.000	0.000	0.000
243	C	248	ALA	0	0.058	0.043	27.264	-0.003	-0.003	0.000	0.000	0.000	0.000
244	C	249	ILE	0	0.039	0.027	25.852	-0.013	-0.013	0.000	0.000	0.000	0.000
245	C	250	GLY	0	-0.034	-0.004	26.047	-0.013	-0.013	0.000	0.000	0.000	0.000
246	C	251	GLN	0	-0.022	-0.036	26.951	-0.006	-0.006	0.000	0.000	0.000	0.000
247	C	252	VAL	0	0.015	0.022	21.000	-0.012	-0.012	0.000	0.000	0.000	0.000
248	C	253	ALA	0	0.025	0.002	22.071	-0.022	-0.022	0.000	0.000	0.000	0.000
249	C	254	GLN	0	-0.043	-0.033	22.990	-0.012	-0.012	0.000	0.000	0.000	0.000
250	C	255	SER	0	-0.063	-0.057	21.038	-0.008	-0.008	0.000	0.000	0.000	0.000
251	C	256	LEU	0	0.014	0.004	16.841	-0.015	-0.015	0.000	0.000	0.000	0.000
252	C	257	PHE	0	-0.010	-0.012	19.097	-0.012	-0.012	0.000	0.000	0.000	0.000
253	C	258	ALA	0	-0.033	0.000	21.639	0.002	0.002	0.000	0.000	0.000	0.000
254	C	259	LYS	1	0.896	0.947	17.089	0.333	0.333	0.000	0.000	0.000	0.000
255	C	260	GLY	0	-0.026	-0.004	17.244	-0.028	-0.028	0.000	0.000	0.000	0.000
256	C	261	ALA	0	-0.033	-0.009	14.640	-0.032	-0.032	0.000	0.000	0.000	0.000
257	C	262	ALA	0	-0.027	-0.016	15.253	-0.049	-0.049	0.000	0.000	0.000	0.000
258	C	263	GLU	-1	-0.966	-0.986	17.783	-0.299	-0.299	0.000	0.000	0.000	0.000
259	C	264	ARG	1	0.819	0.882	20.583	0.258	0.258	0.000	0.000	0.000	0.000
260	C	265	VAL	0	0.012	0.027	21.207	-0.026	-0.026	0.000	0.000	0.000	0.000
261	C	266	ILE	0	-0.026	-0.016	22.976	0.021	0.021	0.000	0.000	0.000	0.000
262	C	267	VAL	0	-0.002	-0.014	25.014	-0.008	-0.008	0.000	0.000	0.000	0.000
263	C	268	ALA	0	0.017	0.003	26.840	0.011	0.011	0.000	0.000	0.000	0.000
264	C	269	GLY	0	-0.018	-0.023	28.481	0.000	0.000	0.000	0.000	0.000	0.000
265	C	270	LEU	0	0.003	0.004	29.002	0.006	0.006	0.000	0.000	0.000	0.000
266	C	271	PRO	0	0.021	0.022	32.894	0.003	0.003	0.000	0.000	0.000	0.000
267	C	272	LYS	1	0.896	0.947	36.321	0.091	0.091	0.000	0.000	0.000	0.000
268	C	273	SER	0	0.025	0.025	36.037	0.003	0.003	0.000	0.000	0.000	0.000
269	C	274	ARG	1	0.935	0.951	38.756	0.067	0.067	0.000	0.000	0.000	0.000
270	C	275	ALA	0	0.004	0.010	36.925	-0.001	-0.001	0.000	0.000	0.000	0.000
271	C	276	ALA	0	-0.006	-0.005	33.062	-0.003	-0.003	0.000	0.000	0.000	0.000
272	C	277	MET	0	0.010	0.007	31.244	0.002	0.002	0.000	0.000	0.000	0.000
273	C	278	HIS	0	-0.023	-0.013	26.015	0.000	0.000	0.000	0.000	0.000	0.000
274	C	279	LEU	0	0.059	0.012	23.323	0.008	0.008	0.000	0.000	0.000	0.000
275	C	280	ASP	-1	-0.819	-0.909	22.283	-0.187	-0.187	0.000	0.000	0.000	0.000
276	C	281	THR	0	-0.048	0.002	24.156	0.010	0.010	0.000	0.000	0.000	0.000
277	C	282	VAL	0	-0.021	-0.011	27.520	0.011	0.011	0.000	0.000	0.000	0.000
278	C	283	PHE	0	-0.002	-0.011	22.499	0.005	0.005	0.000	0.000	0.000	0.000
279	C	284	SER	0	0.017	-0.005	22.255	-0.011	-0.011	0.000	0.000	0.000	0.000
280	C	285	PHE	0	0.028	0.036	18.719	0.012	0.012	0.000	0.000	0.000	0.000
281	C	286	CYS	0	-0.073	-0.024	19.943	0.005	0.005	0.000	0.000	0.000	0.000
282	C	287	ASP	-1	-0.811	-0.910	18.506	-0.178	-0.178	0.000	0.000	0.000	0.000
283	C	288	ARG	1	0.865	0.929	17.627	0.237	0.237	0.000	0.000	0.000	0.000
284	C	289	ASP	-1	-0.869	-0.947	18.730	-0.166	-0.166	0.000	0.000	0.000	0.000
285	C	290	LEU	0	-0.035	-0.006	21.788	0.023	0.023	0.000	0.000	0.000	0.000
286	C	291	VAL	0	0.013	0.008	22.377	-0.018	-0.018	0.000	0.000	0.000	0.000
287	C	292	THR	0	0.038	0.018	24.589	0.012	0.012	0.000	0.000	0.000	0.000
288	C	293	VAL	0	-0.002	-0.024	26.767	-0.011	-0.011	0.000	0.000	0.000	0.000
289	C	294	PHE	0	0.050	0.051	29.484	0.008	0.008	0.000	0.000	0.000	0.000
290	C	295	PRO	0	-0.071	-0.058	32.450	-0.002	-0.002	0.000	0.000	0.000	0.000
291	C	296	GLU	-1	-0.933	-0.961	34.787	-0.079	-0.079	0.000	0.000	0.000	0.000
292	C	297	VAL	0	0.037	0.021	32.460	-0.001	-0.001	0.000	0.000	0.000	0.000
293	C	298	VAL	0	-0.010	-0.022	29.612	-0.003	-0.003	0.000	0.000	0.000	0.000
294	C	299	LYS	1	0.824	0.921	32.370	0.097	0.097	0.000	0.000	0.000	0.000
295	C	300	GLU	-1	-0.874	-0.938	35.319	-0.086	-0.086	0.000	0.000	0.000	0.000
296	C	301	ILE	0	-0.100	-0.016	29.260	-0.003	-0.003	0.000	0.000	0.000	0.000
297	C	302	VAL	0	-0.019	-0.010	33.047	0.002	0.002	0.000	0.000	0.000	0.000
298	C	303	PRO	0	-0.011	0.002	29.606	-0.007	-0.007	0.000	0.000	0.000	0.000
299	C	304	PHE	0	0.015	0.011	29.805	0.012	0.012	0.000	0.000	0.000	0.000
300	C	305	SER	0	-0.051	-0.015	27.786	-0.020	-0.020	0.000	0.000	0.000	0.000
301	C	306	LEU	0	-0.006	-0.004	26.331	0.014	0.014	0.000	0.000	0.000	0.000
302	C	307	ARG	1	0.968	0.970	25.703	0.174	0.174	0.000	0.000	0.000	0.000
303	C	308	PRO	0	0.048	0.024	23.402	0.015	0.015	0.000	0.000	0.000	0.000
304	C	309	ASP	-1	-0.873	-0.951	26.330	-0.129	-0.129	0.000	0.000	0.000	0.000
305	C	310	PRO	0	0.011	-0.010	28.779	0.005	0.005	0.000	0.000	0.000	0.000
306	C	311	SER	0	-0.075	-0.019	31.062	0.008	0.008	0.000	0.000	0.000	0.000
307	C	312	SER	0	0.007	0.013	32.667	0.009	0.009	0.000	0.000	0.000	0.000
308	C	313	PRO	0	0.009	0.001	33.379	-0.004	-0.004	0.000	0.000	0.000	0.000
309	C	314	TYR	0	-0.028	-0.022	31.551	-0.002	-0.002	0.000	0.000	0.000	0.000
310	C	315	GLY	0	0.036	0.032	29.208	-0.012	-0.012	0.000	0.000	0.000	0.000
311	C	316	MET	0	-0.067	-0.006	27.211	-0.017	-0.017	0.000	0.000	0.000	0.000
312	C	317	ASN	0	0.008	0.009	29.785	0.008	0.008	0.000	0.000	0.000	0.000
313	C	318	ILE	0	0.008	0.004	30.291	-0.011	-0.011	0.000	0.000	0.000	0.000
314	C	319	ARG	1	0.937	0.969	31.985	0.136	0.136	0.000	0.000	0.000	0.000
315	C	320	ARG	1	0.954	0.991	32.490	0.095	0.095	0.000	0.000	0.000	0.000
316	C	321	GLU	-1	-0.917	-0.964	29.922	-0.149	-0.149	0.000	0.000	0.000	0.000
317	C	322	GLU	-1	-0.980	-0.993	33.577	-0.093	-0.093	0.000	0.000	0.000	0.000
318	C	323	LYS	1	0.931	0.980	32.450	0.119	0.119	0.000	0.000	0.000	0.000
319	C	324	THR	0	0.067	0.030	32.897	-0.006	-0.006	0.000	0.000	0.000	0.000
320	C	325	PHE	0	0.061	0.021	25.298	-0.006	-0.006	0.000	0.000	0.000	0.000
321	C	326	LEU	0	0.039	0.014	27.766	-0.010	-0.010	0.000	0.000	0.000	0.000
322	C	327	GLU	-1	-0.909	-0.952	27.845	-0.118	-0.118	0.000	0.000	0.000	0.000
323	C	328	VAL	0	-0.012	-0.009	27.026	-0.006	-0.006	0.000	0.000	0.000	0.000
324	C	329	VAL	0	0.001	0.002	22.676	-0.014	-0.014	0.000	0.000	0.000	0.000
325	C	330	ALA	0	-0.019	-0.007	23.736	-0.017	-0.017	0.000	0.000	0.000	0.000
326	C	331	GLU	-1	-0.939	-0.966	24.496	-0.159	-0.159	0.000	0.000	0.000	0.000
327	C	332	SER	0	-0.123	-0.060	22.602	-0.013	-0.013	0.000	0.000	0.000	0.000
328	C	333	LEU	0	0.016	0.018	18.154	-0.020	-0.020	0.000	0.000	0.000	0.000
329	C	334	GLY	0	0.010	0.013	20.660	-0.008	-0.008	0.000	0.000	0.000	0.000
330	C	335	LEU	0	-0.067	-0.027	21.316	0.019	0.019	0.000	0.000	0.000	0.000
331	C	336	LYS	1	0.943	0.976	24.766	0.104	0.104	0.000	0.000	0.000	0.000
332	C	337	LYS	1	0.937	0.937	27.469	0.105	0.105	0.000	0.000	0.000	0.000
333	C	338	LEU	0	0.040	0.050	23.037	-0.002	-0.002	0.000	0.000	0.000	0.000
334	C	339	ARG	1	0.797	0.886	23.805	0.134	0.134	0.000	0.000	0.000	0.000
335	C	340	VAL	0	-0.013	-0.017	26.891	-0.009	-0.009	0.000	0.000	0.000	0.000
336	C	341	VAL	0	0.008	0.020	28.272	0.010	0.010	0.000	0.000	0.000	0.000
337	C	342	GLU	-1	-0.951	-0.978	29.795	-0.091	-0.091	0.000	0.000	0.000	0.000
338	C	343	THR	0	-0.016	-0.016	31.067	0.003	0.003	0.000	0.000	0.000	0.000
339	C	344	GLY	0	0.084	0.044	33.009	-0.005	-0.005	0.000	0.000	0.000	0.000
340	C	345	GLY	0	-0.025	0.002	35.074	0.001	0.001	0.000	0.000	0.000	0.000
341	C	346	ASN	0	-0.055	-0.084	38.190	0.005	0.005	0.000	0.000	0.000	0.000
342	C	347	SER	0	-0.020	-0.036	41.670	0.000	0.000	0.000	0.000	0.000	0.000
343	C	348	PHE	0	0.010	0.081	42.563	0.002	0.002	0.000	0.000	0.000	0.000
344	C	349	ALA	0	0.019	-0.005	41.408	0.001	0.001	0.000	0.000	0.000	0.000
345	C	350	ALA	0	-0.219	-0.218	39.808	0.000	0.000	0.000	0.000	0.000	0.000
346	C	351	GLU	-1	-0.982	-1.047	37.421	-0.035	-0.035	0.000	0.000	0.000	0.000
347	C	352	ARG	1	1.094	1.232	40.699	0.030	0.030	0.000	0.000	0.000	0.000
348	C	353	GLU	-1	-0.786	-0.893	40.469	-0.041	-0.041	0.000	0.000	0.000	0.000
349	C	354	GLN	0	-0.067	-0.043	38.991	0.004	0.004	0.000	0.000	0.000	0.000
350	C	355	TRP	0	-0.039	0.006	35.256	0.000	0.000	0.000	0.000	0.000	0.000
351	C	356	ASP	-1	-0.816	-0.909	34.139	-0.062	-0.062	0.000	0.000	0.000	0.000
352	C	357	ASP	-1	-0.816	-0.941	30.690	-0.101	-0.101	0.000	0.000	0.000	0.000
353	C	358	GLY	0	-0.038	-0.033	29.210	0.000	0.000	0.000	0.000	0.000	0.000
354	C	359	ASN	0	-0.009	0.005	26.709	-0.014	-0.014	0.000	0.000	0.000	0.000
355	C	360	ASN	0	0.000	0.003	23.576	0.010	0.010	0.000	0.000	0.000	0.000
356	C	361	VAL	0	0.021	0.027	21.166	0.003	0.003	0.000	0.000	0.000	0.000
357	C	362	VAL	0	-0.022	-0.017	16.276	-0.024	-0.024	0.000	0.000	0.000	0.000
358	C	363	CYS	0	-0.006	0.017	15.396	0.026	0.026	0.000	0.000	0.000	0.000
359	C	364	LEU	0	-0.008	-0.012	13.943	-0.035	-0.035	0.000	0.000	0.000	0.000
360	C	365	GLU	-1	-0.959	-0.995	12.580	-0.063	-0.063	0.000	0.000	0.000	0.000
361	C	366	PRO	0	-0.002	0.012	12.764	0.014	0.014	0.000	0.000	0.000	0.000
362	C	367	GLY	0	0.083	0.058	15.997	0.033	0.033	0.000	0.000	0.000	0.000
363	C	368	VAL	0	-0.012	0.014	17.006	0.028	0.028	0.000	0.000	0.000	0.000
364	C	369	VAL	0	0.019	0.006	17.679	-0.030	-0.030	0.000	0.000	0.000	0.000
365	C	370	VAL	0	-0.007	-0.007	19.024	0.024	0.024	0.000	0.000	0.000	0.000
366	C	371	GLY	0	0.039	0.000	21.432	-0.017	-0.017	0.000	0.000	0.000	0.000
367	C	372	TYR	0	-0.005	-0.009	24.856	0.007	0.007	0.000	0.000	0.000	0.000
368	C	373	ASP	-1	-0.807	-0.912	28.263	-0.039	-0.039	0.000	0.000	0.000	0.000
369	C	374	ARG	1	0.914	0.940	30.938	0.050	0.050	0.000	0.000	0.000	0.000
370	C	375	ASN	0	-0.017	0.004	29.547	0.003	0.003	0.000	0.000	0.000	0.000
371	C	376	THR	0	0.038	0.021	31.937	-0.003	-0.003	0.000	0.000	0.000	0.000
372	C	377	TYR	0	0.094	0.060	33.442	0.000	0.000	0.000	0.000	0.000	0.000
373	C	378	THR	0	0.020	-0.007	29.146	-0.002	-0.002	0.000	0.000	0.000	0.000
374	C	379	ASN	0	-0.001	-0.012	28.400	-0.010	-0.010	0.000	0.000	0.000	0.000
375	C	380	THR	0	-0.127	-0.065	29.503	0.001	0.001	0.000	0.000	0.000	0.000
376	C	381	LEU	0	-0.022	-0.018	31.271	0.000	0.000	0.000	0.000	0.000	0.000
377	C	382	LEU	0	0.043	0.005	24.926	-0.003	-0.003	0.000	0.000	0.000	0.000
378	C	383	ARG	1	0.934	0.986	27.263	0.038	0.038	0.000	0.000	0.000	0.000
379	C	384	LYS	1	0.840	0.926	28.292	0.043	0.043	0.000	0.000	0.000	0.000
380	C	385	ALA	0	-0.042	-0.024	27.264	0.002	0.002	0.000	0.000	0.000	0.000
381	C	386	GLY	0	-0.021	-0.013	25.434	-0.011	-0.011	0.000	0.000	0.000	0.000
382	C	387	VAL	0	-0.020	0.005	21.590	-0.002	-0.002	0.000	0.000	0.000	0.000
383	C	388	GLU	-1	-0.913	-0.950	21.455	0.002	0.002	0.000	0.000	0.000	0.000
384	C	389	VAL	0	-0.040	-0.036	22.368	-0.011	-0.011	0.000	0.000	0.000	0.000
385	C	390	ILE	0	0.032	0.029	19.967	0.012	0.012	0.000	0.000	0.000	0.000
386	C	391	THR	0	-0.024	-0.019	23.942	-0.010	-0.010	0.000	0.000	0.000	0.000
387	C	392	ILE	0	0.009	0.001	23.674	0.010	0.010	0.000	0.000	0.000	0.000
388	C	393	SER	0	0.047	0.033	27.079	-0.006	-0.006	0.000	0.000	0.000	0.000
389	C	394	ALA	0	-0.004	-0.014	29.707	-0.003	-0.003	0.000	0.000	0.000	0.000
390	C	395	SER	0	-0.098	-0.038	31.093	-0.001	-0.001	0.000	0.000	0.000	0.000
391	C	396	GLU	-1	-0.806	-0.910	32.566	-0.039	-0.039	0.000	0.000	0.000	0.000
392	C	397	LEU	0	-0.033	-0.009	26.690	-0.004	-0.004	0.000	0.000	0.000	0.000
393	C	398	GLY	0	-0.019	-0.015	29.637	-0.008	-0.008	0.000	0.000	0.000	0.000
394	C	399	ARG	1	0.862	0.933	30.827	0.071	0.071	0.000	0.000	0.000	0.000
395	C	400	GLY	0	0.138	0.093	32.469	0.004	0.004	0.000	0.000	0.000	0.000
396	C	401	ARG	1	0.775	0.843	26.027	0.133	0.133	0.000	0.000	0.000	0.000
397	C	402	GLY	0	-0.051	-0.034	27.296	-0.008	-0.008	0.000	0.000	0.000	0.000
398	C	403	GLY	0	0.129	0.055	25.395	-0.003	-0.003	0.000	0.000	0.000	0.000
399	C	404	GLY	0	0.007	0.000	21.730	-0.003	-0.003	0.000	0.000	0.000	0.000
400	C	405	HIS	1	0.766	0.865	18.066	0.240	0.240	0.000	0.000	0.000	0.000
401	C	406	CYS	0	0.015	0.010	19.813	-0.024	-0.024	0.000	0.000	0.000	0.000
402	C	407	MET	0	-0.081	-0.031	21.651	0.003	0.003	0.000	0.000	0.000	0.000
403	C	408	THR	0	-0.036	-0.021	16.075	-0.004	-0.004	0.000	0.000	0.000	0.000
404	C	409	CYS	0	-0.006	0.013	15.692	-0.030	-0.030	0.000	0.000	0.000	0.000
405	C	410	PRO	0	-0.031	-0.030	11.377	-0.004	-0.004	0.000	0.000	0.000	0.000
406	C	411	ILE	0	0.025	0.017	8.572	-0.032	-0.032	0.000	0.000	0.000	0.000
407	C	412	VAL	0	0.030	0.017	3.446	-0.697	-0.211	0.033	-0.176	-0.342	0.001
408	C	413	ARG	1	0.796	0.888	6.434	0.753	0.753	0.000	0.000	0.000	0.000
409	C	414	ASP	-1	-0.806	-0.873	3.765	-4.300	-4.052	0.000	-0.102	-0.146	-0.001
410	C	415	PRO	0	0.005	-0.002	6.174	0.465	0.465	0.000	0.000	0.000	0.000
411	C	416	ILE	0	0.004	-0.003	9.278	0.051	0.051	0.000	0.000	0.000	0.000
412	C	417	ASP	-1	-0.920	-0.958	12.269	-0.336	-0.336	0.000	0.000	0.000	0.000
413	C	418	TYR	0	-0.037	-0.011	14.541	0.048	0.048	0.000	0.000	0.000	0.000

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