FMO DATABASE

FMODB ID: NNJYQ

Calculation Name: 3T5C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T5C

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQ37

Base Structure: X-ray

Registration Date: 2023-09-23

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	396
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6584831.23097
FMO2-HF: Nuclear repulsion	6433118.437563
FMO2-HF: Total energy	-151712.793406
FMO2-MP2: Total energy	-152150.734329

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(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-10.678	-6.497	9.058	-1.622	-11.618	-0.039

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : 0.003

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	A	3	ASN	0	0.072	0.028	3.286	-1.220	1.372	0.057	-1.166	-1.483	0.000
4	A	4	ILE	0	0.037	0.008	5.017	0.014	0.070	-0.001	-0.005	-0.049	0.000
5	A	5	GLY	0	0.049	0.013	8.351	0.083	0.083	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.048	-0.037	2.847	-0.536	0.384	0.156	-0.243	-0.833	-0.001
7	A	7	MET	0	0.007	0.027	8.682	0.188	0.188	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.003	0.017	10.374	0.119	0.119	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.966	0.999	8.458	1.388	1.388	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.025	-0.032	7.784	0.155	0.155	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.894	0.970	13.378	0.081	0.081	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.010	-0.008	16.154	0.042	0.042	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.067	-0.025	15.568	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.023	-0.007	15.930	0.034	0.034	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.067	-0.041	18.582	0.036	0.036	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.005	0.037	20.945	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.975	0.942	22.425	0.086	0.086	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.039	0.014	22.196	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.057	0.025	24.317	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.001	-0.004	21.397	0.013	0.013	0.000	0.000	0.000	0.000
21	A	21	TYR	0	0.019	-0.020	23.420	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.028	-0.012	25.377	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.788	-0.833	28.983	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.042	0.009	31.189	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.058	-0.017	33.926	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.004	-0.012	31.289	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.927	-0.956	34.369	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.034	0.012	28.219	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.874	0.931	29.499	0.050	0.050	0.000	0.000	0.000	0.000
30	A	30	MET	0	-0.004	0.013	24.026	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.014	0.015	24.923	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.050	-0.016	18.484	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.026	-0.008	19.883	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.010	0.005	21.190	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.023	0.023	18.208	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.057	0.032	15.221	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.001	0.002	17.599	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.000	-0.015	20.057	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.020	0.004	16.014	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.033	-0.026	14.920	-0.068	-0.068	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.964	1.000	16.932	0.248	0.248	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.059	-0.018	18.512	0.023	0.023	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.018	0.009	14.414	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.818	-0.899	16.381	-0.433	-0.433	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.009	-0.013	18.580	0.023	0.023	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.035	-0.028	16.779	0.021	0.021	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.023	0.005	16.073	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.033	-0.004	18.024	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.093	-0.038	21.365	0.027	0.027	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.020	-0.007	20.319	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.102	-0.032	15.310	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.022	0.002	14.023	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.974	0.980	6.336	1.747	1.747	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.030	-0.014	11.116	0.047	0.047	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.836	-0.902	12.712	-0.248	-0.248	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.840	0.902	15.548	0.117	0.117	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.016	0.003	17.476	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.006	0.003	19.891	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.033	-0.009	19.306	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.000	0.012	23.612	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	MET	0	0.005	-0.005	25.168	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.013	0.001	27.670	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.039	0.015	26.403	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.059	0.024	25.572	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.058	0.014	22.838	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.872	-0.945	22.265	-0.155	-0.155	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.022	0.006	20.898	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.027	-0.021	19.476	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.058	-0.027	17.846	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.048	0.020	17.546	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.020	0.018	13.997	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	72	TYR	0	0.004	-0.005	12.835	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.005	-0.005	12.794	-0.105	-0.105	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.031	0.007	13.139	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.016	-0.006	9.754	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.720	0.832	8.670	0.537	0.537	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.014	0.009	8.783	-0.244	-0.244	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.029	0.009	8.423	-0.144	-0.144	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.062	-0.012	9.051	0.128	0.128	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.029	-0.017	12.423	0.052	0.052	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.015	0.021	14.670	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.021	-0.007	17.352	0.044	0.044	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.024	-0.009	19.175	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.003	-0.004	22.263	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.074	0.026	25.919	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	86	THR	0	0.041	0.003	28.785	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.879	0.932	31.151	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.046	-0.006	29.778	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.020	0.021	33.895	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.057	0.008	34.915	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.004	-0.002	34.579	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.869	-0.947	32.408	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.000	0.002	29.618	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.019	0.010	29.690	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.003	-0.006	28.772	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.006	0.002	25.279	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.008	0.014	25.618	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.008	-0.006	25.812	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.842	-0.851	25.016	0.030	0.030	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.016	-0.001	21.390	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.005	0.004	21.380	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.061	-0.040	21.494	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.952	0.995	19.717	0.265	0.265	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.011	0.011	21.656	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.002	0.005	22.981	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.010	0.011	22.197	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.004	-0.010	26.031	0.012	0.012	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.015	-0.002	29.117	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.055	0.017	31.128	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.018	-0.020	33.471	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.015	-0.018	32.036	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.028	0.014	34.050	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.012	0.011	36.079	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.003	0.012	33.939	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.026	0.013	30.649	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.910	-0.960	34.580	-0.067	-0.067	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.057	-0.030	37.733	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.011	0.000	32.373	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.873	0.936	33.531	0.092	0.092	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.013	0.005	36.092	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.093	-0.044	35.398	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.035	-0.039	39.267	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.912	-0.956	35.902	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	124	PRO	0	-0.021	0.020	33.658	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.015	0.003	28.732	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.028	0.009	29.816	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.044	-0.020	24.422	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.062	-0.021	25.231	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.051	-0.027	24.711	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.901	-0.943	25.549	-0.191	-0.191	0.000	0.000	0.000	0.000
131	A	131	TRP	0	0.029	-0.004	26.931	0.006	0.006	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.051	-0.023	25.827	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.074	0.045	28.653	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.042	-0.003	29.875	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.871	-0.934	30.509	-0.112	-0.112	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.008	0.006	30.609	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.013	-0.008	23.882	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.004	-0.006	27.259	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.981	-0.988	29.439	-0.143	-0.143	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.943	0.974	25.689	0.185	0.185	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.026	0.001	23.004	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.845	0.930	25.673	0.134	0.134	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.030	-0.018	27.650	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.051	0.004	22.059	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.009	0.023	20.012	0.018	0.018	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.024	-0.041	19.732	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.959	-0.970	17.124	-0.552	-0.552	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.783	-0.900	11.683	-0.741	-0.741	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.023	0.016	10.660	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.017	-0.007	9.496	-0.127	-0.127	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.011	0.001	6.616	-0.084	-0.084	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.978	-0.995	2.428	-12.169	-10.765	2.940	-1.726	-2.618	-0.023
153	A	153	CYS	0	-0.054	-0.012	2.824	-1.596	-0.568	0.387	-0.301	-1.114	0.000
154	A	154	GLY	0	0.038	0.014	2.735	-0.886	-1.127	2.884	-0.233	-2.411	-0.006
155	A	155	GLY	0	-0.006	-0.009	2.430	0.609	-0.188	2.467	1.004	-2.675	-0.008
156	A	156	ASP	-1	-0.851	-0.943	2.935	1.576	0.631	0.169	1.071	-0.295	-0.001
157	A	157	ASP	-1	-0.883	-0.920	5.053	-0.699	-0.535	-0.001	-0.023	-0.140	0.000
158	A	158	ASN	0	0.002	-0.017	7.362	0.057	0.057	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.008	-0.004	9.775	-0.103	-0.103	0.000	0.000	0.000	0.000
160	A	160	PHE	0	-0.001	-0.013	11.764	-0.099	-0.099	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.015	0.026	15.225	0.050	0.050	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.047	-0.024	16.203	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.034	-0.053	20.664	0.018	0.018	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.017	0.012	24.033	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	SER	0	0.023	0.015	26.076	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.067	0.049	28.424	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.024	-0.027	29.578	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.063	-0.012	32.023	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.018	-0.001	33.706	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	170	HIS	1	0.903	0.950	30.725	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.032	-0.008	27.886	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.980	0.997	24.390	-0.124	-0.124	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.065	0.027	21.947	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.016	-0.006	17.745	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.013	0.006	14.228	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	176	HIS	0	0.011	0.031	12.956	0.091	0.091	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.048	0.025	7.823	-0.113	-0.113	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.019	0.019	5.406	-0.252	-0.252	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.909	-0.969	5.023	1.906	1.906	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.044	0.019	6.681	-0.050	-0.050	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.035	-0.005	10.204	-0.082	-0.082	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.019	-0.012	7.608	-0.248	-0.248	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.034	0.011	9.258	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.015	0.014	11.140	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.030	-0.020	13.053	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.001	-0.023	11.301	-0.021	-0.021	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.042	-0.012	13.956	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	188	TRP	0	0.031	0.012	16.518	-0.041	-0.041	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.054	-0.032	16.652	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.055	-0.027	16.345	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.022	-0.013	18.943	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.007	0.002	21.897	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.807	-0.896	23.479	0.149	0.149	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.016	0.027	21.220	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.856	0.891	23.400	-0.094	-0.094	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.076	-0.052	21.847	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.887	0.934	23.888	-0.027	-0.027	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.703	-0.808	25.561	0.086	0.086	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.789	0.875	26.406	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.024	0.014	23.842	0.007	0.007	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.022	0.013	27.261	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.019	-0.017	24.592	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	PRO	0	-0.015	0.000	27.915	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.011	-0.004	27.877	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.004	0.002	27.471	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	MET	0	0.027	-0.012	22.673	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.032	0.021	22.489	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.002	0.008	23.605	0.014	0.014	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.092	0.041	18.657	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.031	0.029	20.122	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	0.008	21.788	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.022	0.010	17.465	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.016	-0.010	16.496	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.007	-0.008	18.000	0.009	0.009	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.025	-0.009	18.067	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.005	-0.001	13.245	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.060	0.029	15.593	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	218	SER	0	-0.016	-0.017	17.036	0.004	0.004	0.000	0.000	0.000	0.000
219	A	219	ALA	0	0.021	0.016	15.689	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	MET	0	-0.025	-0.012	11.193	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.886	0.940	15.463	-0.139	-0.139	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.043	-0.015	18.559	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.008	0.014	20.577	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	THR	0	-0.068	-0.028	22.422	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	225	LEU	0	0.001	0.002	21.264	0.011	0.011	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.008	0.005	25.336	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.054	-0.076	27.451	0.012	0.012	0.000	0.000	0.000	0.000
228	A	228	MET	0	0.026	0.018	29.323	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	PRO	0	-0.034	-0.011	30.381	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.017	-0.019	31.389	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.005	-0.005	34.312	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.803	-0.925	35.637	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.005	-0.016	39.197	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.035	-0.011	40.768	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.940	0.965	39.859	0.010	0.010	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.037	0.000	36.074	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	TRP	0	0.039	0.011	37.790	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	SER	0	0.051	0.041	39.976	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.006	0.009	33.481	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.058	-0.039	34.145	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.013	0.001	36.360	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.941	-0.972	38.444	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.890	-0.957	32.893	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.850	0.928	33.354	-0.020	-0.020	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.053	-0.014	30.965	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.018	0.002	29.556	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.008	0.018	26.058	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.049	0.023	29.692	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.010	0.023	28.037	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.027	-0.040	28.855	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.054	0.036	30.798	0.009	0.009	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.111	0.035	33.002	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	253	ALA	0	-0.017	-0.012	36.295	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.012	0.012	33.426	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	LEU	0	0.069	0.039	34.737	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	ASN	0	-0.023	0.015	38.267	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	PHE	0	-0.026	-0.028	40.340	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	MET	0	0.020	0.008	36.630	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.906	0.973	41.563	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.064	-0.028	44.019	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.040	0.006	43.549	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	PRO	0	0.064	0.009	46.597	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.863	-0.940	44.395	0.011	0.011	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.000	0.001	41.641	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.031	-0.003	45.907	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.955	-0.985	49.154	0.021	0.021	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.073	-0.011	41.158	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.908	-0.967	44.094	0.034	0.034	0.000	0.000	0.000	0.000
269	A	269	ALA	0	-0.014	-0.007	38.700	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.009	0.006	39.082	0.005	0.005	0.000	0.000	0.000	0.000
271	A	271	ASP	-1	-0.872	-0.941	34.954	0.037	0.037	0.000	0.000	0.000	0.000
272	A	272	PHE	0	-0.046	-0.015	32.958	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.814	0.896	27.982	-0.094	-0.094	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.012	-0.045	26.633	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	PHE	0	-0.001	-0.001	31.235	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	ILE	0	-0.008	-0.003	24.989	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.016	-0.031	28.987	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.025	-0.009	28.232	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.000	-0.002	28.929	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	280	ALA	0	-0.039	-0.030	30.569	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.055	0.036	34.211	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	MET	0	-0.045	-0.007	34.956	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.022	-0.005	37.338	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.868	-0.959	41.104	0.075	0.075	0.000	0.000	0.000	0.000
285	A	285	ALA	0	-0.032	-0.019	42.502	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.005	-0.010	39.454	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.063	0.034	36.852	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.956	0.982	40.278	-0.069	-0.069	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.039	-0.013	43.457	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.038	-0.055	38.941	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.101	0.055	40.580	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	292	ALA	0	-0.053	-0.012	41.482	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.793	0.881	41.920	-0.043	-0.043	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.076	-0.031	40.554	0.001	0.001	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.027	0.010	36.262	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.904	-0.954	34.100	0.107	0.107	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.042	-0.044	33.254	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	298	VAL	0	0.016	0.028	27.090	0.006	0.006	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.095	0.043	29.735	-0.011	-0.011	0.000	0.000	0.000	0.000
300	A	300	GLY	0	0.024	0.015	27.188	0.011	0.011	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.086	-0.049	26.300	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	302	ALA	0	-0.002	0.002	22.736	0.019	0.019	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.041	0.031	22.600	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.020	-0.022	20.458	0.012	0.012	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.766	-0.892	19.266	0.198	0.198	0.000	0.000	0.000	0.000
306	A	306	SER	0	-0.011	-0.023	18.092	0.032	0.032	0.000	0.000	0.000	0.000
307	A	307	CYS	0	-0.013	-0.010	15.326	0.009	0.009	0.000	0.000	0.000	0.000
308	A	308	GLY	0	-0.003	-0.014	17.566	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	309	GLY	0	-0.003	0.001	19.262	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.062	0.047	20.276	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.020	-0.011	22.133	0.016	0.016	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.013	-0.019	23.040	-0.014	-0.014	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.028	-0.010	26.508	0.006	0.006	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.011	-0.012	26.544	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	315	SER	0	0.041	0.016	30.216	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.948	-0.967	32.741	0.138	0.138	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.805	-0.889	32.983	0.145	0.145	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.065	-0.026	35.032	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.025	-0.027	36.082	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.838	0.925	35.713	-0.135	-0.135	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.832	0.930	35.331	-0.135	-0.135	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.036	0.022	36.781	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.027	-0.019	37.622	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	SER	0	-0.004	0.007	33.337	0.006	0.006	0.000	0.000	0.000	0.000
325	A	325	ALA	0	-0.005	-0.020	29.618	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	326	GLY	0	-0.007	-0.003	29.019	0.009	0.009	0.000	0.000	0.000	0.000
327	A	327	ARG	1	0.953	0.981	27.357	-0.190	-0.190	0.000	0.000	0.000	0.000
328	A	328	ALA	0	-0.004	0.000	22.579	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.011	0.001	19.441	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	330	MET	0	0.021	0.010	17.776	0.017	0.017	0.000	0.000	0.000	0.000
331	A	331	PHE	0	-0.051	-0.024	14.121	0.027	0.027	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.008	0.014	15.941	0.052	0.052	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.891	-0.915	18.698	0.420	0.420	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.047	-0.049	21.439	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	ALA	0	-0.011	0.004	24.469	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	336	VAL	0	0.011	0.013	27.488	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.849	0.919	28.450	-0.187	-0.187	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.011	0.007	31.009	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.929	-0.961	33.937	0.129	0.129	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.821	-0.935	36.231	0.148	0.148	0.000	0.000	0.000	0.000
341	A	341	GLY	0	-0.083	-0.055	32.176	0.002	0.002	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.044	-0.006	31.132	0.016	0.016	0.000	0.000	0.000	0.000
343	A	343	ILE	0	-0.009	0.003	26.246	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.844	0.923	29.993	-0.159	-0.159	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.872	-0.951	28.449	0.246	0.246	0.000	0.000	0.000	0.000
346	A	346	HIS	1	0.821	0.907	30.213	-0.196	-0.196	0.000	0.000	0.000	0.000
347	A	347	GLY	0	0.010	0.017	33.350	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	GLU	-1	-0.904	-0.965	34.810	0.123	0.123	0.000	0.000	0.000	0.000
349	A	349	GLY	0	0.007	0.000	34.166	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	GLU	-1	-0.792	-0.889	29.488	0.174	0.174	0.000	0.000	0.000	0.000
351	A	351	VAL	0	0.013	0.016	26.766	0.014	0.014	0.000	0.000	0.000	0.000
352	A	352	VAL	0	-0.017	0.012	25.142	0.001	0.001	0.000	0.000	0.000	0.000
353	A	353	ILE	0	-0.006	-0.017	19.700	0.006	0.006	0.000	0.000	0.000	0.000
354	A	354	LYS	1	0.983	1.011	18.136	-0.481	-0.481	0.000	0.000	0.000	0.000
355	A	355	SER	0	-0.021	-0.044	16.005	0.003	0.003	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.856	-0.914	10.382	1.119	1.119	0.000	0.000	0.000	0.000
357	A	357	ILE	0	-0.091	-0.042	11.867	0.025	0.025	0.000	0.000	0.000	0.000
358	A	358	LEU	0	-0.059	-0.033	14.218	-0.076	-0.076	0.000	0.000	0.000	0.000
359	A	359	LEU	0	-0.069	-0.013	13.751	0.056	0.056	0.000	0.000	0.000	0.000
360	A	360	LYS	1	0.889	0.944	10.149	-0.554	-0.554	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.965	-0.995	14.117	0.218	0.218	0.000	0.000	0.000	0.000
362	A	362	TYR	0	-0.055	-0.052	17.580	-0.012	-0.012	0.000	0.000	0.000	0.000
363	A	363	TRP	0	-0.021	-0.028	16.231	0.002	0.002	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.031	-0.009	20.640	-0.010	-0.010	0.000	0.000	0.000	0.000
365	A	365	ARG	1	0.820	0.884	22.689	-0.074	-0.074	0.000	0.000	0.000	0.000
366	A	366	PRO	0	0.045	0.014	23.187	0.017	0.017	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.982	-0.989	24.251	0.110	0.110	0.000	0.000	0.000	0.000
368	A	368	ALA	0	0.048	0.029	25.034	0.008	0.008	0.000	0.000	0.000	0.000
369	A	369	THR	0	0.023	0.008	19.532	0.008	0.008	0.000	0.000	0.000	0.000
370	A	370	ARG	1	0.923	0.957	22.309	-0.115	-0.115	0.000	0.000	0.000	0.000
371	A	371	ASP	-1	-0.893	-0.948	24.186	0.153	0.153	0.000	0.000	0.000	0.000
372	A	372	ALA	0	-0.031	-0.004	22.644	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	PHE	0	-0.023	-0.006	17.666	0.018	0.018	0.000	0.000	0.000	0.000
374	A	374	ASP	-1	-0.839	-0.918	22.907	0.207	0.207	0.000	0.000	0.000	0.000
375	A	375	ASN	0	-0.074	-0.043	23.069	0.025	0.025	0.000	0.000	0.000	0.000
376	A	376	GLY	0	-0.007	-0.003	19.437	0.013	0.013	0.000	0.000	0.000	0.000
377	A	377	TRP	0	-0.019	-0.010	19.818	0.040	0.040	0.000	0.000	0.000	0.000
378	A	378	PHE	0	0.019	0.012	20.339	-0.018	-0.018	0.000	0.000	0.000	0.000
379	A	379	ARG	1	0.825	0.891	22.287	-0.183	-0.183	0.000	0.000	0.000	0.000
380	A	380	THR	0	-0.017	-0.042	24.730	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	381	GLY	0	-0.013	0.013	26.695	-0.011	-0.011	0.000	0.000	0.000	0.000
382	A	382	ASP	-1	-0.861	-0.900	29.409	0.135	0.135	0.000	0.000	0.000	0.000
383	A	383	ILE	0	-0.009	-0.004	31.544	0.010	0.010	0.000	0.000	0.000	0.000
384	A	384	GLY	0	0.011	-0.009	33.120	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	385	GLU	-1	-0.917	-0.956	34.107	0.124	0.124	0.000	0.000	0.000	0.000
386	A	386	ILE	0	0.010	0.014	29.343	0.002	0.002	0.000	0.000	0.000	0.000
387	A	387	ASP	-1	-0.709	-0.856	33.479	0.151	0.151	0.000	0.000	0.000	0.000
388	A	388	ASP	-1	-0.861	-0.947	34.176	0.156	0.156	0.000	0.000	0.000	0.000
389	A	389	GLU	-1	-0.955	-0.974	34.055	0.151	0.151	0.000	0.000	0.000	0.000
390	A	390	GLY	0	-0.026	-0.021	30.488	0.012	0.012	0.000	0.000	0.000	0.000
391	A	391	TYR	0	-0.174	-0.109	30.120	0.010	0.010	0.000	0.000	0.000	0.000
392	A	392	LEU	0	0.028	0.018	28.299	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	393	TYR	0	-0.048	-0.003	31.750	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	394	ILE	0	0.010	0.013	29.879	0.004	0.004	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.791	0.880	33.904	-0.126	-0.126	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.936	-0.949	35.027	0.090	0.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)