FMO DATABASE

FMODB ID: 897JY

Calculation Name: 3G7K-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G7K

Chain ID: B

ChEMBL ID:

UniProt ID: Q0QLE6

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	387
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5905761.576937
FMO2-HF: Nuclear repulsion	5759742.926046
FMO2-HF: Total energy	-146018.65089
FMO2-MP2: Total energy	-146437.45345

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(B:2:SER)

Summations of interaction energy for fragment #1(B:2:SER)

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.
-8.57	-4.936	0.23	-1.716	-2.148	0.009

Interaction energy analysis for fragmet #1(B:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

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

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	4	GLN	0	-0.018	-0.022	3.124	-0.412	1.797	0.012	-1.052	-1.168	0.004
4	B	5	MET	0	-0.014	0.007	3.784	3.766	4.003	0.009	-0.117	-0.130	0.000
5	B	6	ARG	1	0.904	0.954	6.501	-2.644	-2.644	0.000	0.000	0.000	0.000
6	B	7	ILE	0	0.023	0.017	8.658	0.073	0.073	0.000	0.000	0.000	0.000
7	B	8	PRO	0	-0.022	0.000	12.378	-0.071	-0.071	0.000	0.000	0.000	0.000
8	B	9	CYS	0	-0.038	-0.014	15.363	-0.061	-0.061	0.000	0.000	0.000	0.000
9	B	10	VAL	0	0.050	0.034	17.731	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	11	ILE	0	0.003	0.010	19.320	-0.012	-0.012	0.000	0.000	0.000	0.000
11	B	12	MET	0	-0.021	-0.005	23.068	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	13	ARG	1	0.802	0.904	26.895	-0.104	-0.104	0.000	0.000	0.000	0.000
13	B	14	ALA	0	0.015	0.009	30.185	0.006	0.006	0.000	0.000	0.000	0.000
14	B	15	GLY	0	0.066	0.035	32.270	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	16	THR	0	-0.037	-0.010	35.236	0.000	0.000	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.011	0.002	31.309	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	18	LYS	1	0.930	0.965	24.969	-0.090	-0.090	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.042	0.020	26.088	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.030	-0.011	19.525	0.008	0.008	0.000	0.000	0.000	0.000
20	B	21	PHE	0	0.009	-0.008	22.455	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	22	LEU	0	0.010	0.005	17.959	0.034	0.034	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.916	0.950	20.295	-0.472	-0.472	0.000	0.000	0.000	0.000
23	B	24	GLY	0	0.011	0.000	20.841	0.033	0.033	0.000	0.000	0.000	0.000
24	B	25	ASN	0	-0.034	-0.023	20.363	-0.022	-0.022	0.000	0.000	0.000	0.000
25	B	26	ASP	-1	-0.887	-0.939	16.511	0.727	0.727	0.000	0.000	0.000	0.000
26	B	27	LEU	0	0.008	-0.007	15.774	0.083	0.083	0.000	0.000	0.000	0.000
27	B	28	PRO	0	-0.020	-0.004	15.861	-0.011	-0.011	0.000	0.000	0.000	0.000
28	B	29	ALA	0	0.016	0.013	18.270	-0.049	-0.049	0.000	0.000	0.000	0.000
29	B	30	ASP	-1	-0.838	-0.919	20.476	0.255	0.255	0.000	0.000	0.000	0.000
30	B	31	GLN	0	0.000	-0.014	21.350	0.039	0.039	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.918	-0.950	21.841	0.167	0.167	0.000	0.000	0.000	0.000
32	B	33	LEU	0	-0.035	-0.028	15.152	0.006	0.006	0.000	0.000	0.000	0.000
33	B	34	ARG	1	0.824	0.901	17.826	-0.344	-0.344	0.000	0.000	0.000	0.000
34	B	35	ASP	-1	-0.723	-0.838	19.300	0.226	0.226	0.000	0.000	0.000	0.000
35	B	36	LYS	1	0.825	0.923	16.609	-0.144	-0.144	0.000	0.000	0.000	0.000
36	B	37	VAL	0	-0.026	-0.025	13.849	0.003	0.003	0.000	0.000	0.000	0.000
37	B	38	ILE	0	0.010	0.014	16.095	0.006	0.006	0.000	0.000	0.000	0.000
38	B	39	LEU	0	-0.006	-0.001	18.868	-0.020	-0.020	0.000	0.000	0.000	0.000
39	B	40	ARG	1	0.783	0.869	12.152	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	41	ILE	0	-0.016	0.002	14.713	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	42	PHE	0	0.013	-0.006	16.132	-0.026	-0.026	0.000	0.000	0.000	0.000
42	B	43	GLY	0	-0.001	0.015	17.649	-0.026	-0.026	0.000	0.000	0.000	0.000
43	B	44	SER	0	-0.069	-0.033	18.635	-0.037	-0.037	0.000	0.000	0.000	0.000
44	B	45	PRO	0	-0.048	-0.018	20.265	0.009	0.009	0.000	0.000	0.000	0.000
45	B	46	ASP	-1	-0.737	-0.887	21.495	-0.148	-0.148	0.000	0.000	0.000	0.000
46	B	47	VAL	0	-0.012	0.005	23.449	0.018	0.018	0.000	0.000	0.000	0.000
47	B	48	ARG	1	0.816	0.880	21.185	0.155	0.155	0.000	0.000	0.000	0.000
48	B	49	GLN	0	-0.017	-0.024	21.559	0.001	0.001	0.000	0.000	0.000	0.000
49	B	50	ILE	0	-0.026	-0.006	18.111	0.007	0.007	0.000	0.000	0.000	0.000
50	B	51	ASP	-1	-0.823	-0.885	13.698	-0.304	-0.304	0.000	0.000	0.000	0.000
51	B	52	GLY	0	0.041	0.007	15.491	0.030	0.030	0.000	0.000	0.000	0.000
52	B	53	LEU	0	-0.055	-0.029	16.209	-0.015	-0.015	0.000	0.000	0.000	0.000
53	B	54	ALA	0	-0.038	0.001	18.993	0.004	0.004	0.000	0.000	0.000	0.000
54	B	55	GLY	0	-0.028	-0.023	22.492	-0.017	-0.017	0.000	0.000	0.000	0.000
55	B	56	ALA	0	-0.035	-0.006	25.132	-0.011	-0.011	0.000	0.000	0.000	0.000
56	B	57	ASP	-1	-0.812	-0.897	26.723	0.032	0.032	0.000	0.000	0.000	0.000
57	B	58	PRO	0	0.057	0.017	29.215	0.014	0.014	0.000	0.000	0.000	0.000
58	B	59	LEU	0	-0.013	-0.003	30.621	0.015	0.015	0.000	0.000	0.000	0.000
59	B	60	THR	0	-0.096	-0.066	26.957	0.008	0.008	0.000	0.000	0.000	0.000
60	B	61	SER	0	0.019	0.013	25.244	0.009	0.009	0.000	0.000	0.000	0.000
61	B	62	LYS	1	0.798	0.861	26.293	-0.101	-0.101	0.000	0.000	0.000	0.000
62	B	63	LEU	0	-0.011	-0.010	21.883	0.015	0.015	0.000	0.000	0.000	0.000
63	B	64	ALA	0	0.012	0.010	24.832	-0.020	-0.020	0.000	0.000	0.000	0.000
64	B	65	ILE	0	-0.019	-0.008	22.730	0.033	0.033	0.000	0.000	0.000	0.000
65	B	66	ILE	0	0.000	0.007	24.674	-0.024	-0.024	0.000	0.000	0.000	0.000
66	B	67	GLY	0	0.008	-0.008	25.254	0.040	0.040	0.000	0.000	0.000	0.000
67	B	68	PRO	0	0.010	-0.007	27.010	-0.017	-0.017	0.000	0.000	0.000	0.000
68	B	69	SER	0	0.004	0.023	30.250	0.001	0.001	0.000	0.000	0.000	0.000
69	B	70	THR	0	-0.060	-0.047	32.980	0.005	0.005	0.000	0.000	0.000	0.000
70	B	71	HIS	0	-0.022	-0.008	34.905	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	72	PRO	0	-0.033	-0.029	38.310	0.003	0.003	0.000	0.000	0.000	0.000
72	B	73	ASP	-1	-0.894	-0.937	40.954	0.113	0.113	0.000	0.000	0.000	0.000
73	B	74	ALA	0	-0.018	-0.017	37.164	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	75	ASP	-1	-0.859	-0.916	35.221	0.159	0.159	0.000	0.000	0.000	0.000
75	B	76	VAL	0	-0.092	-0.052	30.314	0.015	0.015	0.000	0.000	0.000	0.000
76	B	77	ASP	-1	-0.748	-0.821	30.371	0.175	0.175	0.000	0.000	0.000	0.000
77	B	78	TYR	0	-0.021	-0.037	29.406	0.019	0.019	0.000	0.000	0.000	0.000
78	B	79	THR	0	0.010	0.005	27.412	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	80	PHE	0	-0.012	-0.009	27.739	0.014	0.014	0.000	0.000	0.000	0.000
80	B	81	ALA	0	0.032	0.013	26.076	0.001	0.001	0.000	0.000	0.000	0.000
81	B	82	GLN	0	-0.033	-0.024	27.778	0.003	0.003	0.000	0.000	0.000	0.000
82	B	83	VAL	0	-0.011	0.007	22.517	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	84	SER	0	0.016	0.023	25.874	-0.017	-0.017	0.000	0.000	0.000	0.000
84	B	85	ILE	0	0.016	0.027	25.399	0.001	0.001	0.000	0.000	0.000	0.000
85	B	86	THR	0	-0.026	-0.034	25.348	-0.017	-0.017	0.000	0.000	0.000	0.000
86	B	87	ASP	-1	-0.864	-0.931	26.947	0.001	0.001	0.000	0.000	0.000	0.000
87	B	88	ALA	0	-0.049	-0.021	23.683	0.010	0.010	0.000	0.000	0.000	0.000
88	B	89	VAL	0	0.001	-0.002	24.750	0.016	0.016	0.000	0.000	0.000	0.000
89	B	90	VAL	0	-0.006	-0.009	23.000	-0.002	-0.002	0.000	0.000	0.000	0.000
90	B	91	ASP	-1	-0.858	-0.904	26.307	0.092	0.092	0.000	0.000	0.000	0.000
91	B	92	TYR	0	-0.004	-0.045	24.420	0.016	0.016	0.000	0.000	0.000	0.000
92	B	93	ASN	0	-0.049	-0.034	30.960	0.003	0.003	0.000	0.000	0.000	0.000
93	B	94	GLY	0	0.017	0.016	34.022	-0.006	-0.006	0.000	0.000	0.000	0.000
94	B	95	ASN	0	0.017	0.005	33.999	0.017	0.017	0.000	0.000	0.000	0.000
95	B	96	CYM	-1	-0.842	-0.782	32.803	0.097	0.097	0.000	0.000	0.000	0.000
96	B	97	GLY	0	0.048	0.029	34.877	0.007	0.007	0.000	0.000	0.000	0.000
97	B	98	ASN	0	0.015	-0.024	33.951	-0.003	-0.003	0.000	0.000	0.000	0.000
98	B	99	ILE	0	0.044	-0.024	28.952	0.005	0.005	0.000	0.000	0.000	0.000
99	B	100	SER	0	0.014	-0.014	31.636	0.009	0.009	0.000	0.000	0.000	0.000
100	B	101	ALA	0	-0.001	-0.004	33.829	0.004	0.004	0.000	0.000	0.000	0.000
101	B	102	GLY	0	0.011	0.014	30.764	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	103	VAL	0	-0.021	-0.003	30.001	0.013	0.013	0.000	0.000	0.000	0.000
103	B	104	GLY	0	0.057	0.035	31.224	0.009	0.009	0.000	0.000	0.000	0.000
104	B	105	PRO	0	0.010	-0.006	31.505	0.007	0.007	0.000	0.000	0.000	0.000
105	B	106	PHE	0	0.025	0.011	23.470	0.011	0.011	0.000	0.000	0.000	0.000
106	B	107	ALA	0	0.012	0.001	28.544	0.016	0.016	0.000	0.000	0.000	0.000
107	B	108	ILE	0	0.015	0.009	30.498	0.005	0.005	0.000	0.000	0.000	0.000
108	B	109	ASP	-1	-0.828	-0.928	27.840	0.205	0.205	0.000	0.000	0.000	0.000
109	B	110	GLU	-1	-0.833	-0.896	23.512	0.363	0.363	0.000	0.000	0.000	0.000
110	B	111	SER	0	-0.082	-0.037	26.990	0.008	0.008	0.000	0.000	0.000	0.000
111	B	112	PHE	0	-0.050	-0.024	24.689	0.006	0.006	0.000	0.000	0.000	0.000
112	B	113	VAL	0	0.033	0.027	30.475	-0.009	-0.009	0.000	0.000	0.000	0.000
113	B	114	LYS	1	0.881	0.949	33.964	-0.136	-0.136	0.000	0.000	0.000	0.000
114	B	115	ALA	0	0.042	0.023	35.118	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	116	VAL	0	-0.050	-0.038	36.910	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	117	GLU	-1	-0.833	-0.886	40.203	0.118	0.118	0.000	0.000	0.000	0.000
117	B	118	PRO	0	-0.020	-0.024	42.286	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	119	MET	0	-0.017	-0.013	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	120	THR	0	-0.001	0.007	37.453	0.003	0.003	0.000	0.000	0.000	0.000
120	B	121	ARG	1	0.843	0.901	40.425	-0.103	-0.103	0.000	0.000	0.000	0.000
121	B	122	VAL	0	-0.018	-0.007	34.511	0.005	0.005	0.000	0.000	0.000	0.000
122	B	123	CYS	0	-0.068	-0.015	37.983	-0.006	-0.006	0.000	0.000	0.000	0.000
123	B	124	ILE	0	-0.016	-0.022	33.698	0.011	0.011	0.000	0.000	0.000	0.000
124	B	125	HIS	0	0.033	0.001	34.517	-0.019	-0.019	0.000	0.000	0.000	0.000
125	B	126	ASN	0	-0.046	-0.038	32.970	0.003	0.003	0.000	0.000	0.000	0.000
126	B	127	THR	0	0.017	-0.012	30.782	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	128	ASN	0	-0.068	-0.036	30.796	0.005	0.005	0.000	0.000	0.000	0.000
128	B	129	THR	0	-0.037	-0.014	34.346	-0.011	-0.011	0.000	0.000	0.000	0.000
129	B	130	GLY	0	-0.010	0.016	37.212	-0.007	-0.007	0.000	0.000	0.000	0.000
130	B	131	LYS	1	0.763	0.866	38.890	-0.090	-0.090	0.000	0.000	0.000	0.000
131	B	132	LEU	0	-0.010	-0.009	38.936	0.008	0.008	0.000	0.000	0.000	0.000
132	B	133	LEU	0	-0.027	-0.011	36.934	-0.007	-0.007	0.000	0.000	0.000	0.000
133	B	134	TYR	0	-0.006	-0.010	39.380	0.009	0.009	0.000	0.000	0.000	0.000
134	B	135	ALA	0	0.026	0.017	37.318	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	136	GLU	-1	-0.815	-0.895	39.367	0.092	0.092	0.000	0.000	0.000	0.000
136	B	137	VAL	0	0.012	-0.006	35.930	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	138	GLU	-1	-0.816	-0.915	39.399	0.092	0.092	0.000	0.000	0.000	0.000
138	B	139	VAL	0	-0.092	-0.053	36.620	0.008	0.008	0.000	0.000	0.000	0.000
139	B	140	GLU	-1	-0.809	-0.887	37.264	0.095	0.095	0.000	0.000	0.000	0.000
140	B	141	ASP	-1	-0.890	-0.937	35.689	0.134	0.134	0.000	0.000	0.000	0.000
141	B	142	GLY	0	-0.071	-0.028	34.678	0.011	0.011	0.000	0.000	0.000	0.000
142	B	143	LYS	1	0.796	0.896	29.190	-0.193	-0.193	0.000	0.000	0.000	0.000
143	B	144	ALA	0	0.023	0.015	32.544	-0.011	-0.011	0.000	0.000	0.000	0.000
144	B	145	LYS	1	0.802	0.895	34.171	-0.098	-0.098	0.000	0.000	0.000	0.000
145	B	146	VAL	0	0.015	-0.008	32.629	0.000	0.000	0.000	0.000	0.000	0.000
146	B	147	SER	0	-0.032	-0.021	36.098	-0.005	-0.005	0.000	0.000	0.000	0.000
147	B	148	GLY	0	0.056	0.011	38.965	0.002	0.002	0.000	0.000	0.000	0.000
148	B	149	ASP	-1	-0.926	-0.934	42.280	0.063	0.063	0.000	0.000	0.000	0.000
149	B	150	CYS	0	0.029	0.026	42.251	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	151	LYS	1	0.823	0.910	42.021	-0.044	-0.044	0.000	0.000	0.000	0.000
151	B	152	ILE	0	0.006	0.005	38.177	0.000	0.000	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.835	-0.912	41.622	0.042	0.042	0.000	0.000	0.000	0.000
153	B	154	GLY	0	-0.004	-0.011	39.054	0.004	0.004	0.000	0.000	0.000	0.000
154	B	155	VAL	0	-0.041	-0.023	36.220	0.003	0.003	0.000	0.000	0.000	0.000
155	B	156	PRO	0	-0.022	-0.016	36.438	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	157	GLY	0	-0.021	-0.004	38.211	0.005	0.005	0.000	0.000	0.000	0.000
157	B	158	THR	0	-0.025	-0.036	39.975	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	159	ASN	0	-0.043	-0.019	35.909	0.002	0.002	0.000	0.000	0.000	0.000
159	B	160	ALA	0	0.035	0.039	38.286	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	161	PRO	0	0.021	0.019	39.511	0.003	0.003	0.000	0.000	0.000	0.000
161	B	162	GLH	0	-0.047	-0.050	35.955	0.009	0.009	0.000	0.000	0.000	0.000
162	B	163	LEU	0	-0.003	0.008	40.687	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	164	MET	0	-0.032	0.004	36.831	0.009	0.009	0.000	0.000	0.000	0.000
164	B	165	ASP	-1	-0.735	-0.872	41.241	0.078	0.078	0.000	0.000	0.000	0.000
165	B	166	PHE	0	-0.009	-0.004	39.412	0.006	0.006	0.000	0.000	0.000	0.000
166	B	167	SER	0	0.033	0.020	44.049	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	168	ASP	-1	-0.778	-0.872	43.682	0.094	0.094	0.000	0.000	0.000	0.000
168	B	169	THR	0	-0.036	-0.042	42.068	0.000	0.000	0.000	0.000	0.000	0.000
169	B	170	ALA	0	0.003	-0.006	45.073	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	171	GLY	0	-0.042	-0.019	48.506	0.002	0.002	0.000	0.000	0.000	0.000
171	B	172	ALA	0	-0.023	-0.006	44.236	0.000	0.000	0.000	0.000	0.000	0.000
172	B	173	ALA	0	-0.020	-0.007	45.700	0.002	0.002	0.000	0.000	0.000	0.000
173	B	174	THR	0	-0.037	-0.041	47.324	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	175	GLY	0	0.005	0.007	49.852	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	176	LYS	1	0.812	0.908	51.223	-0.051	-0.051	0.000	0.000	0.000	0.000
176	B	177	VAL	0	0.075	0.037	52.496	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	178	LEU	0	0.033	0.023	53.916	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	179	PRO	0	-0.037	-0.017	53.362	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	180	THR	0	-0.027	-0.052	55.876	0.000	0.000	0.000	0.000	0.000	0.000
180	B	181	GLY	0	-0.041	-0.006	59.249	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	182	ASN	0	-0.080	-0.038	61.107	0.000	0.000	0.000	0.000	0.000	0.000
182	B	183	VAL	0	0.028	0.011	61.012	0.001	0.001	0.000	0.000	0.000	0.000
183	B	184	VAL	0	-0.005	0.003	61.798	0.000	0.000	0.000	0.000	0.000	0.000
184	B	185	ASP	-1	-0.791	-0.848	61.760	0.034	0.034	0.000	0.000	0.000	0.000
185	B	186	VAL	0	0.038	0.025	64.357	0.000	0.000	0.000	0.000	0.000	0.000
186	B	187	LEU	0	-0.048	-0.028	60.736	0.001	0.001	0.000	0.000	0.000	0.000
187	B	188	SER	0	0.003	-0.019	64.951	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	189	THR	0	-0.047	-0.030	64.027	0.001	0.001	0.000	0.000	0.000	0.000
189	B	190	SER	0	-0.091	-0.075	64.607	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	191	LYS	1	0.795	0.896	63.665	-0.016	-0.016	0.000	0.000	0.000	0.000
191	B	192	GLY	0	0.016	0.023	68.893	0.000	0.000	0.000	0.000	0.000	0.000
192	B	193	ASP	-1	-0.879	-0.933	68.227	0.020	0.020	0.000	0.000	0.000	0.000
193	B	194	ILE	0	-0.039	-0.014	63.620	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	195	ASP	-1	-0.896	-0.943	65.416	0.026	0.026	0.000	0.000	0.000	0.000
195	B	196	VAL	0	-0.024	-0.021	59.971	0.000	0.000	0.000	0.000	0.000	0.000
196	B	197	SER	0	0.012	-0.005	59.116	0.000	0.000	0.000	0.000	0.000	0.000
197	B	198	ILE	0	-0.019	-0.016	54.884	0.000	0.000	0.000	0.000	0.000	0.000
198	B	199	VAL	0	0.017	0.006	53.013	0.001	0.001	0.000	0.000	0.000	0.000
199	B	200	ASP	-1	-0.799	-0.891	48.762	0.062	0.062	0.000	0.000	0.000	0.000
200	B	201	VAL	0	0.038	0.008	47.735	0.002	0.002	0.000	0.000	0.000	0.000
201	B	202	ALA	0	0.000	0.024	43.659	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	203	ASN	0	-0.012	-0.013	42.774	0.002	0.002	0.000	0.000	0.000	0.000
203	B	204	PRO	0	0.048	0.038	46.266	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	205	CYS	0	-0.082	-0.037	49.222	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	206	ILE	0	0.030	0.013	51.665	0.000	0.000	0.000	0.000	0.000	0.000
206	B	207	PHE	0	-0.005	-0.008	52.390	0.000	0.000	0.000	0.000	0.000	0.000
207	B	208	VAL	0	0.057	0.020	57.482	0.000	0.000	0.000	0.000	0.000	0.000
208	B	209	HIS	0	0.057	0.028	60.521	0.000	0.000	0.000	0.000	0.000	0.000
209	B	210	ALA	0	0.003	-0.003	61.284	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	211	LYS	1	0.921	0.945	62.676	-0.021	-0.021	0.000	0.000	0.000	0.000
211	B	212	ASP	-1	-0.880	-0.924	65.660	0.020	0.020	0.000	0.000	0.000	0.000
212	B	213	VAL	0	-0.037	-0.016	60.785	0.000	0.000	0.000	0.000	0.000	0.000
213	B	214	ASN	0	-0.098	-0.050	64.029	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	215	MET	0	-0.051	-0.003	59.892	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	216	THR	0	-0.014	-0.043	63.649	0.001	0.001	0.000	0.000	0.000	0.000
216	B	217	GLY	0	0.008	-0.006	60.213	0.001	0.001	0.000	0.000	0.000	0.000
217	B	218	THR	0	-0.011	-0.009	59.024	0.001	0.001	0.000	0.000	0.000	0.000
218	B	219	GLU	-1	-0.760	-0.840	59.223	0.018	0.018	0.000	0.000	0.000	0.000
219	B	220	THR	0	0.090	0.038	55.681	0.002	0.002	0.000	0.000	0.000	0.000
220	B	221	PRO	0	0.033	-0.010	51.301	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	222	ASP	-1	-0.854	-0.916	52.113	0.008	0.008	0.000	0.000	0.000	0.000
222	B	223	VAL	0	-0.033	-0.006	54.646	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	224	ILE	0	-0.003	0.006	55.313	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	225	ASN	0	-0.023	-0.023	51.306	0.001	0.001	0.000	0.000	0.000	0.000
225	B	226	GLY	0	0.002	0.014	54.882	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	227	ASN	0	-0.073	-0.053	57.658	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	228	ALA	0	0.047	0.013	57.836	0.001	0.001	0.000	0.000	0.000	0.000
228	B	229	ASP	-1	-0.863	-0.927	58.871	0.009	0.009	0.000	0.000	0.000	0.000
229	B	230	LEU	0	0.008	0.013	58.510	0.001	0.001	0.000	0.000	0.000	0.000
230	B	231	LEU	0	0.005	0.008	53.632	0.002	0.002	0.000	0.000	0.000	0.000
231	B	232	ALA	0	-0.004	-0.003	56.282	0.002	0.002	0.000	0.000	0.000	0.000
232	B	233	TYR	0	-0.004	-0.007	58.193	0.001	0.001	0.000	0.000	0.000	0.000
233	B	234	LEU	0	0.034	0.007	55.876	0.002	0.002	0.000	0.000	0.000	0.000
234	B	235	GLU	-1	-0.730	-0.830	52.284	0.028	0.028	0.000	0.000	0.000	0.000
235	B	236	GLU	-1	-0.803	-0.864	55.444	0.018	0.018	0.000	0.000	0.000	0.000
236	B	237	ILE	0	0.021	0.008	58.217	0.001	0.001	0.000	0.000	0.000	0.000
237	B	238	ARG	1	0.775	0.866	49.299	-0.031	-0.031	0.000	0.000	0.000	0.000
238	B	239	ALA	0	0.013	0.006	54.353	0.002	0.002	0.000	0.000	0.000	0.000
239	B	240	LYS	1	0.806	0.883	55.349	-0.019	-0.019	0.000	0.000	0.000	0.000
240	B	241	CYS	0	-0.037	-0.017	56.019	0.001	0.001	0.000	0.000	0.000	0.000
241	B	242	CYS	0	-0.016	-0.003	51.069	0.003	0.003	0.000	0.000	0.000	0.000
242	B	243	VAL	0	-0.023	-0.001	53.901	0.002	0.002	0.000	0.000	0.000	0.000
243	B	244	LYS	1	0.795	0.902	56.217	-0.031	-0.031	0.000	0.000	0.000	0.000
244	B	245	ILE	0	-0.052	-0.026	52.051	0.001	0.001	0.000	0.000	0.000	0.000
245	B	246	GLY	0	-0.023	-0.005	53.813	0.003	0.003	0.000	0.000	0.000	0.000
246	B	247	MET	0	-0.028	-0.012	47.299	0.002	0.002	0.000	0.000	0.000	0.000
247	B	248	ALA	0	0.007	0.004	49.888	0.000	0.000	0.000	0.000	0.000	0.000
248	B	249	ALA	0	0.019	0.013	52.341	0.000	0.000	0.000	0.000	0.000	0.000
249	B	250	THR	0	-0.067	-0.050	54.744	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	251	GLU	-1	-0.776	-0.874	54.738	0.021	0.021	0.000	0.000	0.000	0.000
251	B	252	LYS	1	0.841	0.894	52.822	-0.012	-0.012	0.000	0.000	0.000	0.000
252	B	253	GLU	-1	-0.816	-0.896	50.338	0.031	0.031	0.000	0.000	0.000	0.000
253	B	254	ALA	0	0.037	0.011	50.137	0.002	0.002	0.000	0.000	0.000	0.000
254	B	255	SER	0	0.019	0.012	50.072	0.001	0.001	0.000	0.000	0.000	0.000
255	B	256	GLU	-1	-0.886	-0.911	48.542	0.014	0.014	0.000	0.000	0.000	0.000
256	B	257	LYS	1	0.823	0.885	45.835	-0.030	-0.030	0.000	0.000	0.000	0.000
257	B	258	SER	0	-0.022	-0.015	45.212	0.005	0.005	0.000	0.000	0.000	0.000
258	B	259	PRO	0	0.011	0.017	44.681	0.001	0.001	0.000	0.000	0.000	0.000
259	B	260	ALA	0	0.016	0.005	43.304	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	261	PHE	0	-0.010	0.003	41.577	0.002	0.002	0.000	0.000	0.000	0.000
261	B	262	PRO	0	0.063	0.026	47.239	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	263	MET	0	-0.002	0.005	46.160	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	264	ILE	0	-0.004	-0.008	49.822	0.000	0.000	0.000	0.000	0.000	0.000
264	B	265	ALA	0	-0.001	0.005	52.647	0.000	0.000	0.000	0.000	0.000	0.000
265	B	266	PHE	0	-0.002	-0.001	54.653	0.000	0.000	0.000	0.000	0.000	0.000
266	B	267	VAL	0	-0.012	-0.013	56.724	0.000	0.000	0.000	0.000	0.000	0.000
267	B	268	THR	0	0.004	-0.016	59.291	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	269	LYS	1	0.872	0.931	60.958	-0.022	-0.022	0.000	0.000	0.000	0.000
269	B	270	PRO	0	-0.021	0.000	61.224	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	271	GLU	-1	-0.905	-0.939	61.880	0.020	0.020	0.000	0.000	0.000	0.000
271	B	272	ASP	-1	-0.826	-0.904	61.589	0.023	0.023	0.000	0.000	0.000	0.000
272	B	273	TYR	0	-0.065	-0.045	54.202	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	274	VAL	0	-0.021	-0.002	57.441	0.001	0.001	0.000	0.000	0.000	0.000
274	B	275	ASP	-1	-0.761	-0.831	51.746	0.022	0.022	0.000	0.000	0.000	0.000
275	B	276	PHE	0	-0.027	-0.027	47.501	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	277	SER	0	-0.116	-0.066	48.429	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	278	THR	0	-0.043	-0.042	50.317	-0.002	-0.002	0.000	0.000	0.000	0.000
278	B	279	GLY	0	0.025	0.023	52.866	0.001	0.001	0.000	0.000	0.000	0.000
279	B	280	ASN	0	-0.073	-0.048	54.012	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	281	THR	0	-0.053	-0.054	57.422	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	282	ILE	0	-0.033	0.021	53.742	0.001	0.001	0.000	0.000	0.000	0.000
282	B	283	SER	0	0.015	-0.038	58.056	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	284	GLY	0	0.009	-0.005	60.278	0.001	0.001	0.000	0.000	0.000	0.000
284	B	285	ASP	-1	-0.873	-0.934	62.036	0.030	0.030	0.000	0.000	0.000	0.000
285	B	286	ASP	-1	-0.840	-0.863	56.567	0.032	0.032	0.000	0.000	0.000	0.000
286	B	287	VAL	0	-0.048	-0.029	55.820	0.002	0.002	0.000	0.000	0.000	0.000
287	B	288	ASP	-1	-0.740	-0.859	57.185	0.040	0.040	0.000	0.000	0.000	0.000
288	B	289	LEU	0	0.000	-0.001	55.661	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	290	VAL	0	0.001	0.018	57.170	0.001	0.001	0.000	0.000	0.000	0.000
290	B	291	SER	0	-0.001	-0.019	53.739	-0.001	-0.001	0.000	0.000	0.000	0.000
291	B	292	ARG	1	0.795	0.905	53.783	-0.026	-0.026	0.000	0.000	0.000	0.000
292	B	293	LEU	0	-0.010	0.010	47.616	0.000	0.000	0.000	0.000	0.000	0.000
293	B	294	MET	0	-0.008	0.011	50.587	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	295	PHE	0	-0.017	-0.030	41.428	0.004	0.004	0.000	0.000	0.000	0.000
295	B	296	MET	0	-0.015	0.004	43.209	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	297	GLN	0	-0.061	-0.053	46.690	-0.003	-0.003	0.000	0.000	0.000	0.000
297	B	298	VAL	0	-0.010	0.014	48.097	-0.003	-0.003	0.000	0.000	0.000	0.000
298	B	299	LEU	0	0.002	-0.011	49.723	0.003	0.003	0.000	0.000	0.000	0.000
299	B	300	HIS	0	-0.024	-0.010	43.512	-0.004	-0.004	0.000	0.000	0.000	0.000
300	B	301	LYS	1	0.874	0.917	46.436	-0.014	-0.014	0.000	0.000	0.000	0.000
301	B	302	THR	0	-0.007	-0.003	44.407	0.000	0.000	0.000	0.000	0.000	0.000
302	B	303	TYR	0	0.049	0.005	45.828	-0.002	-0.002	0.000	0.000	0.000	0.000
303	B	304	ALA	0	0.005	0.018	43.536	0.002	0.002	0.000	0.000	0.000	0.000
304	B	305	GLY	0	0.038	0.024	42.136	0.000	0.000	0.000	0.000	0.000	0.000
305	B	306	THR	0	0.023	-0.019	41.666	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	307	ALA	0	0.084	0.030	44.345	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	308	THR	0	-0.059	-0.018	46.144	-0.003	-0.003	0.000	0.000	0.000	0.000
308	B	309	ALA	0	0.052	0.027	45.826	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	310	CYS	0	-0.051	0.001	47.861	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	311	THR	0	0.029	-0.001	50.223	-0.003	-0.003	0.000	0.000	0.000	0.000
311	B	312	GLY	0	0.031	0.017	51.336	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	313	SER	0	-0.001	-0.023	50.811	0.000	0.000	0.000	0.000	0.000	0.000
313	B	314	ALA	0	-0.022	-0.018	53.470	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	315	ALA	0	0.022	0.015	55.864	-0.002	-0.002	0.000	0.000	0.000	0.000
315	B	316	ARG	1	0.807	0.896	55.935	-0.050	-0.050	0.000	0.000	0.000	0.000
316	B	317	ILE	0	-0.029	-0.005	55.683	0.000	0.000	0.000	0.000	0.000	0.000
317	B	318	PRO	0	0.001	0.001	59.561	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	319	GLY	0	0.014	-0.009	63.360	0.000	0.000	0.000	0.000	0.000	0.000
319	B	320	THR	0	-0.023	-0.005	59.033	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	321	ILE	0	0.000	-0.002	60.973	0.000	0.000	0.000	0.000	0.000	0.000
321	B	322	VAL	0	-0.022	-0.009	56.527	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	323	ASN	0	-0.007	-0.008	59.797	-0.002	-0.002	0.000	0.000	0.000	0.000
323	B	324	GLN	0	-0.074	-0.044	61.797	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	325	VAL	0	-0.039	-0.014	61.448	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	326	LEU	0	-0.041	-0.006	58.183	0.000	0.000	0.000	0.000	0.000	0.000
326	B	327	ARG	1	0.751	0.869	61.431	-0.033	-0.033	0.000	0.000	0.000	0.000
327	B	328	ASP	-1	-0.878	-0.945	61.877	0.039	0.039	0.000	0.000	0.000	0.000
328	B	329	THR	0	-0.005	-0.009	58.483	0.000	0.000	0.000	0.000	0.000	0.000
329	B	330	GLY	0	-0.035	-0.006	61.558	0.001	0.001	0.000	0.000	0.000	0.000
330	B	331	ASP	-1	-0.967	-0.981	61.440	0.044	0.044	0.000	0.000	0.000	0.000
331	B	332	GLU	-1	-0.918	-0.920	55.438	0.051	0.051	0.000	0.000	0.000	0.000
332	B	333	ASP	-1	-0.826	-0.937	54.005	0.057	0.057	0.000	0.000	0.000	0.000
333	B	334	THR	0	-0.150	-0.098	51.482	0.003	0.003	0.000	0.000	0.000	0.000
334	B	335	VAL	0	0.002	0.009	53.069	-0.003	-0.003	0.000	0.000	0.000	0.000
335	B	336	ARG	1	0.780	0.859	52.720	-0.037	-0.037	0.000	0.000	0.000	0.000
336	B	337	ILE	0	0.021	0.003	50.610	-0.003	-0.003	0.000	0.000	0.000	0.000
337	B	338	GLY	0	0.052	0.021	52.410	0.001	0.001	0.000	0.000	0.000	0.000
338	B	339	HIS	0	0.011	0.022	48.217	-0.004	-0.004	0.000	0.000	0.000	0.000
339	B	340	PRO	0	0.003	-0.014	50.507	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	341	ALA	0	-0.011	-0.008	48.952	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	342	GLY	0	0.001	-0.005	50.044	0.001	0.001	0.000	0.000	0.000	0.000
342	B	343	VAL	0	-0.008	0.004	50.740	0.000	0.000	0.000	0.000	0.000	0.000
343	B	344	ILE	0	-0.042	-0.011	46.129	0.002	0.002	0.000	0.000	0.000	0.000
344	B	345	PRO	0	0.020	0.019	47.750	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	346	VAL	0	-0.056	-0.035	47.574	0.004	0.004	0.000	0.000	0.000	0.000
346	B	347	VAL	0	0.052	0.033	48.653	-0.002	-0.002	0.000	0.000	0.000	0.000
347	B	348	SER	0	-0.064	-0.041	49.863	0.002	0.002	0.000	0.000	0.000	0.000
348	B	349	ILE	0	0.013	0.030	52.454	-0.002	-0.002	0.000	0.000	0.000	0.000
349	B	350	VAL	0	0.014	-0.001	53.779	0.003	0.003	0.000	0.000	0.000	0.000
350	B	351	LYS	1	0.861	0.921	56.368	-0.060	-0.060	0.000	0.000	0.000	0.000
351	B	352	ASP	-1	-0.904	-0.949	58.429	0.051	0.051	0.000	0.000	0.000	0.000
352	B	353	GLY	0	-0.011	-0.006	58.983	0.000	0.000	0.000	0.000	0.000	0.000
353	B	354	LYS	1	0.833	0.913	54.241	-0.055	-0.055	0.000	0.000	0.000	0.000
354	B	355	VAL	0	0.031	0.016	50.459	-0.002	-0.002	0.000	0.000	0.000	0.000
355	B	356	GLU	-1	-0.818	-0.893	51.254	0.064	0.064	0.000	0.000	0.000	0.000
356	B	357	LYS	1	0.834	0.901	47.151	-0.079	-0.079	0.000	0.000	0.000	0.000
357	B	358	ALA	0	0.011	0.008	47.895	-0.004	-0.004	0.000	0.000	0.000	0.000
358	B	359	ALA	0	-0.032	-0.010	45.267	0.004	0.004	0.000	0.000	0.000	0.000
359	B	360	LEU	0	-0.011	0.009	41.632	-0.004	-0.004	0.000	0.000	0.000	0.000
360	B	361	ILE	0	0.058	0.040	43.176	0.005	0.005	0.000	0.000	0.000	0.000
361	B	362	ARG	1	0.802	0.890	38.292	-0.084	-0.084	0.000	0.000	0.000	0.000
362	B	363	THR	0	0.064	0.012	37.724	0.001	0.001	0.000	0.000	0.000	0.000
363	B	364	ALA	0	-0.020	-0.007	32.373	0.000	0.000	0.000	0.000	0.000	0.000
364	B	365	ARG	1	0.935	0.971	27.746	-0.134	-0.134	0.000	0.000	0.000	0.000
365	B	366	ARG	1	0.816	0.895	24.037	-0.273	-0.273	0.000	0.000	0.000	0.000
366	B	367	ILE	0	-0.104	-0.056	24.815	-0.014	-0.014	0.000	0.000	0.000	0.000
367	B	368	MET	0	-0.023	-0.022	17.827	-0.022	-0.022	0.000	0.000	0.000	0.000
368	B	369	GLU	-1	-0.820	-0.891	20.144	0.319	0.319	0.000	0.000	0.000	0.000
369	B	370	GLY	0	0.010	0.004	16.444	-0.018	-0.018	0.000	0.000	0.000	0.000
370	B	371	TYR	0	-0.044	-0.030	11.439	0.074	0.074	0.000	0.000	0.000	0.000
371	B	372	VAL	0	0.039	0.031	12.807	-0.066	-0.066	0.000	0.000	0.000	0.000
372	B	373	TYR	0	-0.028	-0.021	6.250	0.441	0.441	0.000	0.000	0.000	0.000
373	B	374	VAL	0	0.048	0.029	8.719	-0.271	-0.271	0.000	0.000	0.000	0.000
374	B	375	GLU	-1	-0.816	-0.921	7.796	-0.322	-0.322	0.000	0.000	0.000	0.000
375	B	376	LYS	1	0.856	0.911	2.991	-11.063	-9.875	0.209	-0.547	-0.850	0.005
376	B	377	ALA	0	0.008	0.009	8.704	-0.006	-0.006	0.000	0.000	0.000	0.000
377	B	378	LYS	1	0.797	0.885	10.478	0.584	0.584	0.000	0.000	0.000	0.000
378	B	379	LEU	0	0.031	0.016	10.727	0.074	0.074	0.000	0.000	0.000	0.000
379	B	380	VAL	0	-0.022	0.010	11.710	0.055	0.055	0.000	0.000	0.000	0.000
380	B	381	GLY	0	-0.008	0.001	14.227	-0.031	-0.031	0.000	0.000	0.000	0.000
381	B	382	SER	0	-0.036	-0.037	17.949	-0.032	-0.032	0.000	0.000	0.000	0.000
382	B	383	ALA	0	0.012	0.004	20.571	0.019	0.019	0.000	0.000	0.000	0.000
383	B	384	TRP	0	0.051	0.018	24.005	0.009	0.009	0.000	0.000	0.000	0.000
384	B	385	SER	0	-0.042	-0.026	22.159	-0.027	-0.027	0.000	0.000	0.000	0.000
385	B	386	HIS	0	0.044	0.042	24.460	0.027	0.027	0.000	0.000	0.000	0.000
386	B	387	PRO	0	-0.003	0.013	23.972	-0.019	-0.019	0.000	0.000	0.000	0.000
387	B	388	GLN	0	-0.018	-0.008	25.797	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:SER)