FMO DATABASE

FMODB ID: NNN1Q

Calculation Name: 3V7I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V7I

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K464

Base Structure: X-ray

Registration Date: 2023-09-21

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	390
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6051585.077066
FMO2-HF: Nuclear repulsion	5905270.591469
FMO2-HF: Total energy	-146314.485598
FMO2-MP2: Total energy	-146743.507138

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.128	2.81	-0.029	-0.857	-0.796	-0.001

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.027

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	2	ALA	0	0.007	0.008	3.797	0.371	2.071	-0.028	-0.854	-0.818	-0.001
4	A	3	ALA	0	0.012	0.017	5.920	-0.281	-0.281	0.000	0.000	0.000	0.000
5	A	4	TYR	0	-0.034	-0.015	9.115	0.231	0.231	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.021	0.011	12.784	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	6	CYS	0	-0.003	0.017	16.061	0.023	0.023	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.007	0.004	19.568	0.004	0.004	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.003	0.005	21.714	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.006	0.007	23.944	0.004	0.004	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.042	-0.032	27.515	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	11	ILE	0	-0.043	-0.011	29.635	0.000	0.000	0.000	0.000	0.000	0.000
13	A	12	HIS	0	0.010	0.002	32.085	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.002	0.003	34.838	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.879	-0.957	37.739	0.000	0.000	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.010	-0.007	40.923	0.001	0.001	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.012	0.001	42.194	0.001	0.001	0.000	0.000	0.000	0.000
18	A	17	VAL	0	0.005	0.009	42.578	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.921	-0.965	43.460	0.019	0.019	0.000	0.000	0.000	0.000
20	A	19	THR	0	0.005	-0.015	43.561	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.958	0.966	45.224	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.873	-0.945	47.899	0.010	0.010	0.000	0.000	0.000	0.000
23	A	22	ILE	0	-0.001	0.010	43.119	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.058	-0.026	47.163	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	GLU	-1	-0.993	-1.001	49.157	0.010	0.010	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.816	-0.910	49.535	0.007	0.007	0.000	0.000	0.000	0.000
27	A	26	VAL	0	0.007	-0.001	47.310	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.814	0.891	50.683	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.006	0.014	53.734	0.000	0.000	0.000	0.000	0.000	0.000
30	A	29	ARG	1	0.893	0.953	51.432	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	30	HIS	0	-0.083	-0.038	50.359	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.018	0.029	54.841	0.001	0.001	0.000	0.000	0.000	0.000
33	A	32	HIS	0	-0.011	-0.015	57.894	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.041	0.011	53.433	0.000	0.000	0.000	0.000	0.000	0.000
35	A	34	PRO	0	-0.015	-0.001	52.065	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	TRP	0	0.033	-0.008	49.406	0.002	0.002	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.064	0.042	51.272	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	PRO	0	0.007	-0.010	53.405	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.886	0.942	48.463	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	39	ILE	0	0.023	0.041	48.531	0.001	0.001	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.810	-0.898	48.168	0.019	0.019	0.000	0.000	0.000	0.000
42	A	41	GLY	0	-0.034	-0.013	48.290	0.001	0.001	0.000	0.000	0.000	0.000
43	A	42	ILE	0	-0.028	-0.034	43.324	0.002	0.002	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.034	0.024	43.469	0.002	0.002	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.019	0.031	43.674	0.001	0.001	0.000	0.000	0.000	0.000
46	A	45	SER	0	-0.110	-0.066	41.229	0.002	0.002	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.071	-0.049	38.861	0.002	0.002	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.012	0.014	38.145	0.002	0.002	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.038	-0.010	36.636	0.001	0.001	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.918	-0.952	40.238	0.023	0.023	0.000	0.000	0.000	0.000
51	A	50	SER	0	0.009	-0.004	41.416	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.905	0.995	37.901	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	52	GLY	0	0.042	0.041	37.751	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	53	TRP	0	-0.036	-0.029	37.735	0.000	0.000	0.000	0.000	0.000	0.000
55	A	54	MET	0	-0.083	-0.042	33.457	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.033	-0.017	39.371	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.074	0.049	42.800	0.002	0.002	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.060	0.019	45.550	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	58	GLU	-1	-0.924	-0.973	46.466	0.002	0.002	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.026	-0.019	45.348	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.052	-0.005	44.220	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	VAL	0	-0.041	-0.035	46.156	0.000	0.000	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.030	0.005	49.353	0.000	0.000	0.000	0.000	0.000	0.000
64	A	63	PRO	0	-0.015	-0.017	50.944	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.017	0.016	51.492	0.000	0.000	0.000	0.000	0.000	0.000
66	A	65	GLY	0	-0.069	-0.018	52.315	0.000	0.000	0.000	0.000	0.000	0.000
67	A	66	GLY	0	0.036	0.019	53.857	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	67	GLY	0	0.013	-0.014	55.079	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.892	-0.930	57.250	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	69	LEU	0	0.014	0.011	59.124	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	GLY	0	0.004	-0.010	62.245	0.000	0.000	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.024	0.004	61.591	0.000	0.000	0.000	0.000	0.000	0.000
73	A	72	ALA	0	-0.024	-0.014	62.573	0.000	0.000	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.803	0.844	64.390	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.837	-0.889	67.054	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	75	ALA	0	-0.046	-0.026	66.014	0.000	0.000	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.011	0.024	68.009	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	VAL	0	-0.092	-0.069	70.123	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	ARG	1	0.783	0.863	69.423	0.005	0.005	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.851	-0.924	73.238	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	80	GLY	0	-0.018	0.012	75.834	0.000	0.000	0.000	0.000	0.000	0.000
82	A	81	PHE	0	-0.068	-0.028	77.069	0.000	0.000	0.000	0.000	0.000	0.000
83	A	82	THR	0	-0.029	-0.010	75.209	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.740	-0.858	75.169	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	84	GLN	0	0.005	-0.006	74.812	0.000	0.000	0.000	0.000	0.000	0.000
86	A	85	ASP	-1	-0.861	-0.921	75.418	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.054	0.040	71.736	0.000	0.000	0.000	0.000	0.000	0.000
88	A	87	ASN	0	0.017	-0.002	70.721	0.000	0.000	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.861	0.906	70.309	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.030	0.030	69.913	0.000	0.000	0.000	0.000	0.000	0.000
91	A	90	ILE	0	0.009	0.003	66.009	0.000	0.000	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.019	-0.010	65.497	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	ALA	0	-0.023	-0.005	66.523	0.000	0.000	0.000	0.000	0.000	0.000
94	A	93	LEU	0	-0.024	-0.011	63.066	0.000	0.000	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.922	0.964	60.817	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	ALA	0	-0.021	-0.003	61.408	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	VAL	0	-0.021	0.000	59.071	0.000	0.000	0.000	0.000	0.000	0.000
98	A	97	PRO	0	-0.010	0.012	56.614	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	ALA	0	0.012	0.006	54.392	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	SER	0	-0.004	-0.019	49.454	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	GLN	0	0.002	-0.007	47.447	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	101	THR	0	-0.036	-0.017	47.531	0.000	0.000	0.000	0.000	0.000	0.000
103	A	102	VAL	0	0.034	0.009	41.069	0.000	0.000	0.000	0.000	0.000	0.000
104	A	103	GLN	0	0.025	0.009	42.889	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.856	-0.936	44.332	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.876	0.944	42.437	0.000	0.000	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.028	-0.022	38.613	0.000	0.000	0.000	0.000	0.000	0.000
108	A	107	ALA	0	-0.020	0.002	40.546	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	108	PRO	0	0.033	0.021	41.896	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	ALA	0	0.067	0.025	38.459	0.000	0.000	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.000	-0.016	33.220	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.953	-0.970	37.326	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	112	ALA	0	0.001	0.006	38.309	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.017	0.001	32.398	0.000	0.000	0.000	0.000	0.000	0.000
115	A	114	GLN	0	-0.028	-0.014	33.658	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	115	ALA	0	0.001	0.011	34.616	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	TYR	0	0.012	-0.010	33.893	0.000	0.000	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.038	0.011	30.770	0.001	0.001	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.825	-0.904	30.458	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.878	0.940	32.090	0.004	0.004	0.000	0.000	0.000	0.000
121	A	120	ALA	0	0.027	0.011	28.790	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	ALA	0	0.008	0.007	27.301	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.844	0.926	27.701	0.032	0.032	0.000	0.000	0.000	0.000
124	A	123	GLY	0	0.007	0.010	29.592	0.000	0.000	0.000	0.000	0.000	0.000
125	A	124	ALA	0	-0.003	-0.014	24.166	0.002	0.002	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.006	0.003	24.280	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	126	GLN	0	-0.019	0.006	26.173	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	ILE	0	-0.057	-0.026	23.955	0.002	0.002	0.000	0.000	0.000	0.000
129	A	128	ALA	0	0.004	0.004	21.782	0.004	0.004	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.003	0.017	23.213	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	130	LEU	0	-0.117	-0.064	20.897	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.853	-0.928	25.576	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.057	-0.047	26.517	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	133	ALA	0	-0.041	-0.018	27.479	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.822	-0.910	23.179	-0.096	-0.096	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.071	-0.029	22.242	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.749	-0.856	19.352	-0.177	-0.177	0.000	0.000	0.000	0.000
138	A	137	CYS	0	-0.075	-0.040	18.209	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.004	0.017	20.525	0.008	0.008	0.000	0.000	0.000	0.000
140	A	139	ILE	0	-0.014	-0.004	16.942	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	THR	0	0.000	-0.002	21.550	0.011	0.011	0.000	0.000	0.000	0.000
142	A	141	SER	0	-0.006	-0.014	23.358	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	142	ASN	0	-0.057	-0.036	25.380	0.002	0.002	0.000	0.000	0.000	0.000
144	A	143	SER	0	-0.010	-0.052	28.529	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	144	THR	0	-0.100	-0.048	30.466	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.014	0.001	33.750	0.002	0.002	0.000	0.000	0.000	0.000
147	A	146	PRO	0	-0.031	-0.008	34.742	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	147	ALA	0	0.030	0.024	34.121	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.023	0.019	32.552	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	PRO	0	0.008	-0.035	33.142	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.063	0.046	31.092	0.004	0.004	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.009	-0.008	28.441	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.801	-0.927	26.606	-0.066	-0.066	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.040	0.018	28.436	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	154	ALA	0	-0.001	0.015	31.364	0.001	0.001	0.000	0.000	0.000	0.000
156	A	155	LEU	0	0.009	-0.006	28.123	0.002	0.002	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.018	0.008	29.354	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	ASN	0	-0.068	-0.035	30.829	0.001	0.001	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.859	0.923	34.149	0.030	0.030	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.068	0.008	28.665	0.003	0.003	0.000	0.000	0.000	0.000
161	A	160	PRO	0	-0.011	-0.011	32.529	0.003	0.003	0.000	0.000	0.000	0.000
162	A	161	LEU	0	0.019	-0.009	26.233	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.825	0.904	22.964	0.136	0.136	0.000	0.000	0.000	0.000
164	A	163	GLY	0	-0.020	-0.003	28.592	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.912	-0.951	26.330	-0.119	-0.119	0.000	0.000	0.000	0.000
166	A	165	THR	0	-0.012	-0.019	23.823	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	166	MET	0	-0.041	-0.022	17.877	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.026	-0.013	22.416	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.031	-0.022	18.211	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	169	PRO	0	0.023	0.033	22.422	0.004	0.004	0.000	0.000	0.000	0.000
171	A	170	ALA	0	-0.028	-0.011	22.575	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	171	THR	0	0.025	-0.005	24.703	0.004	0.004	0.000	0.000	0.000	0.000
173	A	172	GLN	0	-0.016	-0.018	25.602	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	TRP	0	-0.003	0.004	18.543	0.009	0.009	0.000	0.000	0.000	0.000
175	A	174	ALA	0	0.086	0.036	23.608	0.009	0.009	0.000	0.000	0.000	0.000
176	A	175	CYS	0	-0.039	-0.038	24.674	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.039	0.035	18.779	0.007	0.007	0.000	0.000	0.000	0.000
178	A	177	ALA	0	0.008	0.011	19.593	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.016	0.016	19.703	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	179	THR	0	0.035	0.005	15.767	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	180	ARG	1	0.950	0.976	14.960	0.005	0.005	0.000	0.000	0.000	0.000
182	A	181	SER	0	-0.010	-0.023	15.359	-0.031	-0.031	0.000	0.000	0.000	0.000
183	A	182	LEU	0	0.024	0.024	14.074	-0.032	-0.032	0.000	0.000	0.000	0.000
184	A	183	ALA	0	0.005	-0.001	11.071	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.006	0.003	10.765	-0.082	-0.082	0.000	0.000	0.000	0.000
186	A	185	ALA	0	0.006	-0.011	12.607	-0.066	-0.066	0.000	0.000	0.000	0.000
187	A	186	ALA	0	0.010	-0.002	8.601	-0.049	-0.049	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.877	-0.935	7.653	-0.849	-0.849	0.000	0.000	0.000	0.000
189	A	188	LEU	0	-0.105	-0.055	9.405	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	189	VAL	0	-0.018	-0.014	9.788	0.003	0.003	0.000	0.000	0.000	0.000
191	A	190	ALA	0	0.003	0.014	6.298	-0.076	-0.076	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.096	-0.045	8.178	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	192	ASP	-1	-0.895	-0.959	10.626	-0.298	-0.298	0.000	0.000	0.000	0.000
194	A	193	PRO	0	0.006	-0.006	9.738	0.046	0.046	0.000	0.000	0.000	0.000
195	A	194	ASP	-1	-0.903	-0.954	11.965	-0.229	-0.229	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.865	0.963	14.381	0.384	0.384	0.000	0.000	0.000	0.000
197	A	196	VAL	0	-0.012	0.003	15.830	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	VAL	0	-0.021	-0.013	15.330	0.008	0.008	0.000	0.000	0.000	0.000
199	A	198	LEU	0	-0.002	0.004	18.265	0.020	0.020	0.000	0.000	0.000	0.000
200	A	199	VAL	0	-0.005	-0.002	18.391	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	200	VAL	0	-0.012	-0.022	21.456	0.012	0.012	0.000	0.000	0.000	0.000
202	A	201	ILE	0	-0.053	-0.022	21.765	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	202	SER	0	-0.034	-0.016	26.043	0.007	0.007	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.768	-0.872	28.731	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.082	0.044	31.587	0.003	0.003	0.000	0.000	0.000	0.000
206	A	205	LEU	0	0.028	0.022	30.782	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	SER	0	-0.011	0.026	34.930	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.073	-0.049	37.454	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	THR	0	-0.059	-0.054	35.785	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.053	-0.022	39.044	0.002	0.002	0.000	0.000	0.000	0.000
211	A	210	GLN	0	0.020	-0.003	42.025	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	211	PRO	0	0.001	0.002	44.748	0.001	0.001	0.000	0.000	0.000	0.000
213	A	212	ALA	0	-0.049	-0.025	48.200	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.818	-0.893	43.964	0.007	0.007	0.000	0.000	0.000	0.000
215	A	214	ASP	-1	-0.888	-0.936	47.290	0.010	0.010	0.000	0.000	0.000	0.000
216	A	215	THR	0	-0.056	-0.030	43.321	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	LEU	0	-0.011	-0.032	44.777	0.000	0.000	0.000	0.000	0.000	0.000
218	A	217	GLU	-1	-0.843	-0.939	39.427	0.026	0.026	0.000	0.000	0.000	0.000
219	A	218	SER	0	0.035	0.022	41.052	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	LEU	0	-0.035	-0.022	42.663	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	ILE	0	0.009	0.004	38.097	0.000	0.000	0.000	0.000	0.000	0.000
222	A	221	VAL	0	-0.009	-0.003	37.600	0.001	0.001	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.794	0.904	38.879	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.054	-0.037	40.880	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.002	0.024	33.588	0.002	0.002	0.000	0.000	0.000	0.000
226	A	225	PHE	0	-0.020	-0.010	31.656	0.002	0.002	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.003	0.009	34.207	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	227	ASP	-1	-0.772	-0.859	33.740	0.005	0.005	0.000	0.000	0.000	0.000
229	A	228	THR	0	-0.072	-0.064	30.324	0.004	0.004	0.000	0.000	0.000	0.000
230	A	229	ALA	0	0.015	0.025	29.834	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	230	VAL	0	-0.034	-0.012	24.794	0.003	0.003	0.000	0.000	0.000	0.000
232	A	231	ALA	0	0.006	-0.004	24.268	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	232	ALA	0	0.011	0.004	20.345	0.011	0.011	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.050	0.032	18.587	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	234	VAL	0	-0.009	-0.006	13.245	0.022	0.022	0.000	0.000	0.000	0.000
236	A	235	THR	0	0.009	-0.006	14.429	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	236	GLY	0	0.054	0.040	10.644	0.002	0.002	0.000	0.000	0.000	0.000
238	A	237	ARG	1	0.840	0.902	10.529	0.311	0.311	0.000	0.000	0.000	0.000
239	A	238	PRO	0	-0.028	0.013	11.836	0.025	0.025	0.000	0.000	0.000	0.000
240	A	239	ARG	1	0.901	0.942	14.516	0.058	0.058	0.000	0.000	0.000	0.000
241	A	240	PRO	0	-0.011	-0.004	18.244	0.019	0.019	0.000	0.000	0.000	0.000
242	A	241	GLU	-1	-0.836	-0.925	21.091	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.094	-0.054	15.931	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	243	VAL	0	0.000	0.001	18.027	0.011	0.011	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.048	-0.018	14.790	0.024	0.024	0.000	0.000	0.000	0.000
246	A	245	ARG	1	0.876	0.953	8.128	-0.679	-0.679	0.000	0.000	0.000	0.000
247	A	246	LEU	0	-0.039	-0.023	10.111	0.096	0.096	0.000	0.000	0.000	0.000
248	A	247	ASP	-1	-0.814	-0.917	6.755	1.177	1.177	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.043	-0.022	5.096	0.764	0.746	-0.001	-0.003	0.022	0.000
250	A	249	ALA	0	0.016	-0.001	6.791	-0.232	-0.232	0.000	0.000	0.000	0.000
251	A	250	TRP	0	-0.034	-0.001	8.929	0.015	0.015	0.000	0.000	0.000	0.000
252	A	251	HIS	0	0.044	0.015	11.068	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	252	HIS	0	0.015	0.012	14.609	0.004	0.004	0.000	0.000	0.000	0.000
254	A	253	THR	0	0.013	0.003	17.912	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	254	LEU	0	0.004	0.021	21.180	0.002	0.002	0.000	0.000	0.000	0.000
256	A	255	PRO	0	0.014	0.015	24.050	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	256	GLY	0	-0.021	-0.018	26.544	0.002	0.002	0.000	0.000	0.000	0.000
258	A	257	THR	0	0.001	-0.010	27.244	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	ARG	1	0.965	0.978	29.086	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	259	ASP	-1	-0.882	-0.958	30.010	0.009	0.009	0.000	0.000	0.000	0.000
261	A	260	LEU	0	-0.069	-0.024	30.137	0.000	0.000	0.000	0.000	0.000	0.000
262	A	261	HIS	0	0.036	0.024	29.265	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	262	ARG	1	0.887	0.966	31.152	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	263	LEU	0	0.044	0.007	32.378	0.002	0.002	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.910	-0.947	34.390	0.002	0.002	0.000	0.000	0.000	0.000
266	A	265	THR	0	0.018	0.000	36.449	0.000	0.000	0.000	0.000	0.000	0.000
267	A	266	ARG	1	0.909	0.958	38.946	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	267	ALA	0	0.036	0.005	42.719	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	268	ASP	-1	-0.841	-0.881	45.002	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	269	GLY	0	0.068	0.045	42.000	0.001	0.001	0.000	0.000	0.000	0.000
271	A	270	THR	0	-0.020	-0.018	36.625	0.001	0.001	0.000	0.000	0.000	0.000
272	A	271	HIS	1	0.774	0.860	38.670	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	272	PHE	0	0.051	0.015	31.200	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	273	VAL	0	-0.037	-0.003	36.462	0.002	0.002	0.000	0.000	0.000	0.000
275	A	274	MET	0	0.034	0.012	33.466	0.001	0.001	0.000	0.000	0.000	0.000
276	A	275	ASP	-1	-0.769	-0.844	34.981	0.027	0.027	0.000	0.000	0.000	0.000
277	A	276	ARG	1	0.984	0.980	35.479	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	277	ARG	1	0.772	0.861	34.487	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	278	GLY	0	0.034	0.019	31.674	0.003	0.003	0.000	0.000	0.000	0.000
280	A	279	PRO	0	0.014	-0.002	30.191	0.004	0.004	0.000	0.000	0.000	0.000
281	A	280	ARG	1	0.869	0.928	29.797	-0.057	-0.057	0.000	0.000	0.000	0.000
282	A	281	ALA	0	0.017	0.014	28.631	0.004	0.004	0.000	0.000	0.000	0.000
283	A	282	VAL	0	0.053	0.017	25.652	0.004	0.004	0.000	0.000	0.000	0.000
284	A	283	GLN	0	-0.020	0.000	25.057	0.009	0.009	0.000	0.000	0.000	0.000
285	A	284	GLU	-1	-0.864	-0.920	25.134	0.087	0.087	0.000	0.000	0.000	0.000
286	A	285	THR	0	-0.052	-0.023	20.986	0.009	0.009	0.000	0.000	0.000	0.000
287	A	286	VAL	0	0.022	0.011	20.492	0.014	0.014	0.000	0.000	0.000	0.000
288	A	287	THR	0	0.016	0.008	21.373	0.015	0.015	0.000	0.000	0.000	0.000
289	A	288	ALA	0	-0.028	-0.013	19.196	0.014	0.014	0.000	0.000	0.000	0.000
290	A	289	MET	0	-0.002	0.012	16.276	0.021	0.021	0.000	0.000	0.000	0.000
291	A	290	TRP	0	0.030	0.003	16.890	0.036	0.036	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.806	-0.896	18.081	0.209	0.209	0.000	0.000	0.000	0.000
293	A	292	TRP	0	-0.038	-0.021	9.243	0.000	0.000	0.000	0.000	0.000	0.000
294	A	293	LEU	0	0.003	-0.021	13.192	0.047	0.047	0.000	0.000	0.000	0.000
295	A	294	ARG	1	0.768	0.877	14.879	-0.180	-0.180	0.000	0.000	0.000	0.000
296	A	295	VAL	0	-0.015	-0.012	13.608	0.008	0.008	0.000	0.000	0.000	0.000
297	A	296	ARG	1	0.808	0.899	5.960	-1.423	-1.423	0.000	0.000	0.000	0.000
298	A	297	TYR	0	-0.049	-0.027	12.151	0.034	0.034	0.000	0.000	0.000	0.000
299	A	298	GLU	-1	-0.890	-0.926	14.818	0.194	0.194	0.000	0.000	0.000	0.000
300	A	299	ASP	-1	-0.947	-0.970	14.709	0.276	0.276	0.000	0.000	0.000	0.000
301	A	300	ASP	-1	-0.979	-0.975	13.112	0.535	0.535	0.000	0.000	0.000	0.000
302	A	301	PRO	0	-0.021	-0.026	16.433	-0.034	-0.034	0.000	0.000	0.000	0.000
303	A	302	SER	0	0.020	-0.002	18.979	0.015	0.015	0.000	0.000	0.000	0.000
304	A	303	SER	0	-0.046	-0.023	18.719	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	304	TRP	0	-0.031	-0.002	12.330	0.016	0.016	0.000	0.000	0.000	0.000
306	A	305	HIS	0	-0.003	-0.007	17.962	-0.029	-0.029	0.000	0.000	0.000	0.000
307	A	306	PRO	0	-0.009	-0.004	17.648	0.010	0.010	0.000	0.000	0.000	0.000
308	A	307	ASP	-1	-0.818	-0.895	19.141	0.206	0.206	0.000	0.000	0.000	0.000
309	A	308	VAL	0	-0.040	-0.026	19.857	-0.028	-0.028	0.000	0.000	0.000	0.000
310	A	309	LEU	0	-0.012	-0.009	19.458	0.024	0.024	0.000	0.000	0.000	0.000
311	A	310	LEU	0	-0.022	0.002	19.217	-0.023	-0.023	0.000	0.000	0.000	0.000
312	A	311	ALA	0	0.029	0.011	20.395	0.004	0.004	0.000	0.000	0.000	0.000
313	A	312	HIS	0	0.035	0.028	22.442	-0.008	-0.008	0.000	0.000	0.000	0.000
314	A	313	PRO	0	0.016	0.008	24.351	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	314	GLY	0	0.003	-0.004	25.788	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	315	GLY	0	-0.013	-0.018	28.763	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	316	THR	0	0.094	0.037	30.500	0.006	0.006	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.945	0.989	32.591	-0.043	-0.043	0.000	0.000	0.000	0.000
319	A	318	VAL	0	-0.021	-0.023	27.390	0.001	0.001	0.000	0.000	0.000	0.000
320	A	319	LEU	0	0.043	0.026	26.953	0.006	0.006	0.000	0.000	0.000	0.000
321	A	320	GLU	-1	-0.843	-0.925	29.329	0.069	0.069	0.000	0.000	0.000	0.000
322	A	321	TYR	0	-0.054	-0.023	26.635	0.000	0.000	0.000	0.000	0.000	0.000
323	A	322	MET	0	-0.031	-0.008	22.447	0.001	0.001	0.000	0.000	0.000	0.000
324	A	323	GLU	-1	-0.845	-0.936	26.788	0.092	0.092	0.000	0.000	0.000	0.000
325	A	324	GLN	0	-0.061	-0.028	28.963	0.001	0.001	0.000	0.000	0.000	0.000
326	A	325	THR	0	-0.072	-0.045	25.497	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	326	MET	0	-0.091	-0.021	24.228	0.012	0.012	0.000	0.000	0.000	0.000
328	A	327	PRO	0	0.015	0.006	21.932	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	328	ASP	-1	-0.957	-0.962	25.247	0.154	0.154	0.000	0.000	0.000	0.000
330	A	329	GLU	-1	-0.968	-0.978	27.687	0.095	0.095	0.000	0.000	0.000	0.000
331	A	330	TRP	0	0.021	-0.005	20.009	0.017	0.017	0.000	0.000	0.000	0.000
332	A	331	PRO	0	0.003	-0.006	24.951	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	332	SER	0	0.018	0.006	27.776	0.002	0.002	0.000	0.000	0.000	0.000
334	A	333	GLY	0	-0.010	-0.001	29.739	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	334	LEU	0	0.031	0.017	23.051	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	335	LEU	0	0.003	-0.002	25.333	0.000	0.000	0.000	0.000	0.000	0.000
337	A	336	SER	0	-0.019	-0.003	27.325	-0.012	-0.012	0.000	0.000	0.000	0.000
338	A	337	TYR	0	0.105	0.049	25.183	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	338	SER	0	0.021	-0.005	25.056	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	339	ARG	1	0.814	0.897	27.639	-0.078	-0.078	0.000	0.000	0.000	0.000
341	A	340	ASP	-1	-0.911	-0.959	31.153	0.045	0.045	0.000	0.000	0.000	0.000
342	A	341	SER	0	-0.043	-0.025	29.018	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	342	TYR	0	-0.008	-0.043	27.318	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	343	THR	0	0.016	0.026	32.712	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	344	SER	0	-0.043	-0.011	34.421	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	345	GLY	0	0.012	0.009	34.940	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	346	ASN	0	-0.045	-0.028	29.768	0.001	0.001	0.000	0.000	0.000	0.000
348	A	347	ARG	1	0.935	0.960	29.201	-0.033	-0.033	0.000	0.000	0.000	0.000
349	A	348	GLY	0	0.059	0.016	28.149	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	349	GLY	0	-0.008	0.002	24.685	0.006	0.006	0.000	0.000	0.000	0.000
351	A	350	ALA	0	0.017	0.006	24.233	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	351	ALA	0	-0.047	-0.020	25.658	0.003	0.003	0.000	0.000	0.000	0.000
353	A	352	VAL	0	0.073	0.034	19.352	0.002	0.002	0.000	0.000	0.000	0.000
354	A	353	PHE	0	0.008	0.005	19.440	0.009	0.009	0.000	0.000	0.000	0.000
355	A	354	ASP	-1	-0.748	-0.871	23.306	0.044	0.044	0.000	0.000	0.000	0.000
356	A	355	ILE	0	-0.009	0.000	23.840	0.003	0.003	0.000	0.000	0.000	0.000
357	A	356	LEU	0	-0.010	-0.004	19.283	0.006	0.006	0.000	0.000	0.000	0.000
358	A	357	ARG	1	0.902	0.953	22.977	-0.028	-0.028	0.000	0.000	0.000	0.000
359	A	358	ARG	1	0.814	0.925	26.037	-0.043	-0.043	0.000	0.000	0.000	0.000
360	A	359	ALA	0	0.007	0.008	23.793	0.001	0.001	0.000	0.000	0.000	0.000
361	A	360	HIS	0	-0.014	-0.005	23.729	0.010	0.010	0.000	0.000	0.000	0.000
362	A	361	ASP	-1	-0.896	-0.967	25.370	0.039	0.039	0.000	0.000	0.000	0.000
363	A	362	ALA	0	-0.061	-0.018	28.439	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	363	GLY	0	-0.040	-0.004	27.286	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	364	GLN	0	-0.037	-0.043	22.588	0.016	0.016	0.000	0.000	0.000	0.000
366	A	365	LYS	1	0.928	0.965	23.522	-0.121	-0.121	0.000	0.000	0.000	0.000
367	A	366	THR	0	0.013	-0.006	18.524	0.012	0.012	0.000	0.000	0.000	0.000
368	A	367	GLY	0	0.001	0.005	17.117	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	368	SER	0	-0.078	-0.045	17.736	0.025	0.025	0.000	0.000	0.000	0.000
370	A	369	ARG	1	0.873	0.965	11.417	-0.612	-0.612	0.000	0.000	0.000	0.000
371	A	370	ALA	0	0.005	-0.005	15.463	-0.050	-0.050	0.000	0.000	0.000	0.000
372	A	371	VAL	0	0.027	0.016	14.729	0.060	0.060	0.000	0.000	0.000	0.000
373	A	372	LEU	0	-0.043	-0.012	14.819	-0.048	-0.048	0.000	0.000	0.000	0.000
374	A	373	TYR	0	0.016	-0.027	16.112	0.011	0.011	0.000	0.000	0.000	0.000
375	A	374	ALA	0	-0.007	-0.007	18.625	-0.016	-0.016	0.000	0.000	0.000	0.000
376	A	375	ALA	0	0.010	0.022	20.182	0.002	0.002	0.000	0.000	0.000	0.000
377	A	376	ALA	0	-0.007	-0.009	22.853	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	377	PRO	0	0.047	0.000	24.753	0.002	0.002	0.000	0.000	0.000	0.000
379	A	378	GLY	0	-0.079	-0.013	25.640	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	379	LEU	0	-0.033	-0.021	25.025	0.002	0.002	0.000	0.000	0.000	0.000
381	A	380	THR	0	-0.020	-0.013	19.924	0.000	0.000	0.000	0.000	0.000	0.000
382	A	381	ALA	0	-0.017	-0.016	19.389	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	382	THR	0	-0.017	-0.015	13.794	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	383	ALA	0	-0.043	-0.016	14.197	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	384	LEU	0	-0.018	-0.017	10.716	0.002	0.002	0.000	0.000	0.000	0.000
386	A	385	GLU	-1	-0.814	-0.883	10.160	0.918	0.918	0.000	0.000	0.000	0.000
387	A	386	GLY	0	0.040	0.002	10.232	0.109	0.109	0.000	0.000	0.000	0.000
388	A	387	GLU	-1	-0.922	-0.946	12.284	0.465	0.465	0.000	0.000	0.000	0.000
389	A	388	TRP	0	0.035	0.002	14.046	-0.036	-0.036	0.000	0.000	0.000	0.000
390	A	389	LEU	0	-0.007	0.017	13.458	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)