FMO DATABASE

FMODB ID: 1NYJZ

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	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	387
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5889447.217102
FMO2-HF: Nuclear repulsion	5743432.226006
FMO2-HF: Total energy	-146014.991095
FMO2-MP2: Total energy	-146433.795548

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.
-2.761	1.64	0.294	-2.112	-2.582	0.01

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 : -0.043 / q_NPA : -0.025

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	-0.077	-0.047	2.832	-5.054	-1.704	0.139	-1.667	-1.821	0.009
4	B	5	MET	0	-0.040	-0.010	3.833	0.984	1.299	0.006	-0.131	-0.190	0.000
5	B	6	ARG	1	0.910	0.958	6.326	-1.472	-1.472	0.000	0.000	0.000	0.000
6	B	7	ILE	0	0.033	0.015	8.562	-0.189	-0.189	0.000	0.000	0.000	0.000
7	B	8	PRO	0	-0.019	0.009	12.359	0.071	0.071	0.000	0.000	0.000	0.000
8	B	9	CYS	0	-0.020	-0.008	15.274	-0.045	-0.045	0.000	0.000	0.000	0.000
9	B	10	VAL	0	0.056	0.038	17.549	0.009	0.009	0.000	0.000	0.000	0.000
10	B	11	ILE	0	-0.011	0.017	19.367	-0.014	-0.014	0.000	0.000	0.000	0.000
11	B	12	MET	0	-0.023	-0.012	22.692	-0.010	-0.010	0.000	0.000	0.000	0.000
12	B	13	ARG	1	0.797	0.917	26.444	-0.159	-0.159	0.000	0.000	0.000	0.000
13	B	14	ALA	0	0.023	0.020	29.675	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	15	GLY	0	0.080	0.046	31.886	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	16	THR	0	-0.033	-0.017	34.406	0.005	0.005	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.004	0.002	30.766	0.001	0.001	0.000	0.000	0.000	0.000
17	B	18	LYS	1	0.934	0.966	25.599	-0.262	-0.262	0.000	0.000	0.000	0.000
18	B	19	GLY	0	0.025	0.018	26.239	-0.006	-0.006	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.021	-0.004	19.623	0.018	0.018	0.000	0.000	0.000	0.000
20	B	21	PHE	0	0.009	-0.010	22.444	-0.021	-0.021	0.000	0.000	0.000	0.000
21	B	22	LEU	0	0.006	0.001	17.650	0.027	0.027	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.985	0.992	20.236	-0.233	-0.233	0.000	0.000	0.000	0.000
23	B	24	GLY	0	0.009	-0.005	20.770	0.008	0.008	0.000	0.000	0.000	0.000
24	B	25	ASN	0	-0.059	-0.044	20.219	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	26	ASP	-1	-0.905	-0.946	16.594	0.247	0.247	0.000	0.000	0.000	0.000
26	B	27	LEU	0	-0.040	-0.016	16.048	0.045	0.045	0.000	0.000	0.000	0.000
27	B	28	PRO	0	-0.009	-0.003	15.635	-0.034	-0.034	0.000	0.000	0.000	0.000
28	B	29	ALA	0	0.008	-0.004	18.069	0.009	0.009	0.000	0.000	0.000	0.000
29	B	30	ASP	-1	-0.879	-0.941	19.881	-0.025	-0.025	0.000	0.000	0.000	0.000
30	B	31	GLN	0	0.019	0.013	21.132	0.011	0.011	0.000	0.000	0.000	0.000
31	B	32	GLU	-1	-0.928	-0.959	21.208	-0.021	-0.021	0.000	0.000	0.000	0.000
32	B	33	LEU	0	-0.024	-0.014	14.786	0.019	0.019	0.000	0.000	0.000	0.000
33	B	34	ARG	1	0.890	0.944	18.002	-0.064	-0.064	0.000	0.000	0.000	0.000
34	B	35	ASP	-1	-0.767	-0.896	19.618	0.147	0.147	0.000	0.000	0.000	0.000
35	B	36	LYS	1	0.896	0.961	17.223	0.027	0.027	0.000	0.000	0.000	0.000
36	B	37	VAL	0	-0.016	-0.014	14.116	0.049	0.049	0.000	0.000	0.000	0.000
37	B	38	ILE	0	0.013	0.010	16.338	0.071	0.071	0.000	0.000	0.000	0.000
38	B	39	LEU	0	0.002	0.001	18.797	0.039	0.039	0.000	0.000	0.000	0.000
39	B	40	ARG	1	0.878	0.942	13.921	-0.400	-0.400	0.000	0.000	0.000	0.000
40	B	41	ILE	0	0.001	0.015	14.743	0.074	0.074	0.000	0.000	0.000	0.000
41	B	42	PHE	0	-0.005	-0.005	16.083	0.030	0.030	0.000	0.000	0.000	0.000
42	B	43	GLY	0	0.025	0.029	17.961	0.008	0.008	0.000	0.000	0.000	0.000
43	B	44	SER	0	-0.053	-0.039	18.859	-0.019	-0.019	0.000	0.000	0.000	0.000
44	B	45	PRO	0	-0.077	-0.030	20.574	0.005	0.005	0.000	0.000	0.000	0.000
45	B	46	ASP	-1	-0.815	-0.952	21.671	0.283	0.283	0.000	0.000	0.000	0.000
46	B	47	VAL	0	-0.021	0.005	23.973	0.009	0.009	0.000	0.000	0.000	0.000
47	B	48	ARG	1	0.914	0.943	22.769	-0.274	-0.274	0.000	0.000	0.000	0.000
48	B	49	GLN	0	0.001	-0.001	21.736	0.006	0.006	0.000	0.000	0.000	0.000
49	B	50	ILE	0	-0.062	-0.020	19.086	0.024	0.024	0.000	0.000	0.000	0.000
50	B	51	ASP	-1	-0.972	-0.993	14.210	0.747	0.747	0.000	0.000	0.000	0.000
51	B	52	GLY	0	0.013	0.005	15.445	0.051	0.051	0.000	0.000	0.000	0.000
52	B	53	LEU	0	-0.069	-0.051	16.311	-0.009	-0.009	0.000	0.000	0.000	0.000
53	B	54	ALA	0	-0.062	-0.008	18.790	-0.033	-0.033	0.000	0.000	0.000	0.000
54	B	55	GLY	0	-0.013	-0.015	22.226	0.015	0.015	0.000	0.000	0.000	0.000
55	B	56	ALA	0	-0.033	-0.009	25.033	-0.016	-0.016	0.000	0.000	0.000	0.000
56	B	57	ASP	-1	-0.818	-0.915	26.601	0.143	0.143	0.000	0.000	0.000	0.000
57	B	58	PRO	0	0.018	0.001	28.811	0.011	0.011	0.000	0.000	0.000	0.000
58	B	59	LEU	0	-0.021	-0.012	30.210	0.002	0.002	0.000	0.000	0.000	0.000
59	B	60	THR	0	-0.115	-0.065	26.436	0.010	0.010	0.000	0.000	0.000	0.000
60	B	61	SER	0	0.037	0.021	25.141	0.035	0.035	0.000	0.000	0.000	0.000
61	B	62	LYS	1	0.796	0.903	25.993	-0.168	-0.168	0.000	0.000	0.000	0.000
62	B	63	LEU	0	0.013	0.003	21.636	0.026	0.026	0.000	0.000	0.000	0.000
63	B	64	ALA	0	0.017	0.017	24.639	-0.022	-0.022	0.000	0.000	0.000	0.000
64	B	65	ILE	0	-0.043	-0.016	22.906	0.020	0.020	0.000	0.000	0.000	0.000
65	B	66	ILE	0	0.008	0.004	24.690	-0.016	-0.016	0.000	0.000	0.000	0.000
66	B	67	GLY	0	-0.001	-0.006	25.219	0.011	0.011	0.000	0.000	0.000	0.000
67	B	68	PRO	0	0.010	-0.003	26.768	0.000	0.000	0.000	0.000	0.000	0.000
68	B	69	SER	0	0.008	0.008	30.050	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	70	THR	0	-0.054	-0.025	32.245	-0.009	-0.009	0.000	0.000	0.000	0.000
70	B	71	HIS	0	-0.021	-0.009	34.848	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	72	PRO	0	-0.033	-0.028	38.396	0.002	0.002	0.000	0.000	0.000	0.000
72	B	73	ASP	-1	-0.893	-0.932	41.031	0.039	0.039	0.000	0.000	0.000	0.000
73	B	74	ALA	0	-0.036	-0.011	36.702	0.004	0.004	0.000	0.000	0.000	0.000
74	B	75	ASP	-1	-0.870	-0.931	35.254	0.067	0.067	0.000	0.000	0.000	0.000
75	B	76	VAL	0	-0.106	-0.066	30.348	0.003	0.003	0.000	0.000	0.000	0.000
76	B	77	ASP	-1	-0.738	-0.843	30.848	0.062	0.062	0.000	0.000	0.000	0.000
77	B	78	TYR	0	-0.034	-0.042	29.424	0.016	0.016	0.000	0.000	0.000	0.000
78	B	79	THR	0	-0.015	0.004	27.631	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	80	PHE	0	-0.008	-0.013	28.177	0.018	0.018	0.000	0.000	0.000	0.000
80	B	81	ALA	0	0.038	0.010	26.372	-0.010	-0.010	0.000	0.000	0.000	0.000
81	B	82	GLN	0	0.009	0.021	27.612	0.011	0.011	0.000	0.000	0.000	0.000
82	B	83	VAL	0	-0.008	0.001	22.695	-0.011	-0.011	0.000	0.000	0.000	0.000
83	B	84	SER	0	0.020	0.026	26.055	0.003	0.003	0.000	0.000	0.000	0.000
84	B	85	ILE	0	0.031	0.046	25.457	0.013	0.013	0.000	0.000	0.000	0.000
85	B	86	THR	0	0.005	-0.016	25.763	0.013	0.013	0.000	0.000	0.000	0.000
86	B	87	ASP	-1	-0.907	-0.973	27.285	0.087	0.087	0.000	0.000	0.000	0.000
87	B	88	ALA	0	-0.034	0.002	23.755	0.016	0.016	0.000	0.000	0.000	0.000
88	B	89	VAL	0	0.004	-0.006	25.035	-0.014	-0.014	0.000	0.000	0.000	0.000
89	B	90	VAL	0	-0.027	-0.020	23.195	0.019	0.019	0.000	0.000	0.000	0.000
90	B	91	ASP	-1	-0.866	-0.931	26.502	0.081	0.081	0.000	0.000	0.000	0.000
91	B	92	TYR	0	-0.078	-0.056	24.970	0.011	0.011	0.000	0.000	0.000	0.000
92	B	93	ASN	0	0.033	0.013	31.098	-0.008	-0.008	0.000	0.000	0.000	0.000
93	B	94	GLY	0	0.002	0.016	34.752	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	95	ASN	0	0.056	0.013	34.463	0.009	0.009	0.000	0.000	0.000	0.000
95	B	96	CYM	-1	-0.803	-0.873	33.144	0.127	0.127	0.000	0.000	0.000	0.000
96	B	97	GLY	0	0.024	0.007	34.863	0.002	0.002	0.000	0.000	0.000	0.000
97	B	98	ASN	0	-0.001	-0.030	34.069	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	99	ILE	0	0.013	-0.001	29.150	0.006	0.006	0.000	0.000	0.000	0.000
99	B	100	SER	0	-0.020	-0.017	31.493	0.004	0.004	0.000	0.000	0.000	0.000
100	B	101	ALA	0	0.016	-0.001	33.632	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	102	GLY	0	-0.006	0.008	30.610	0.000	0.000	0.000	0.000	0.000	0.000
102	B	103	VAL	0	0.002	0.011	30.181	0.008	0.008	0.000	0.000	0.000	0.000
103	B	104	GLY	0	0.048	0.029	31.173	0.000	0.000	0.000	0.000	0.000	0.000
104	B	105	PRO	0	0.022	-0.007	31.184	0.000	0.000	0.000	0.000	0.000	0.000
105	B	106	PHE	0	-0.001	0.008	23.186	0.005	0.005	0.000	0.000	0.000	0.000
106	B	107	ALA	0	0.017	-0.003	28.349	0.003	0.003	0.000	0.000	0.000	0.000
107	B	108	ILE	0	0.009	0.020	30.365	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	109	ASP	-1	-0.867	-0.949	27.851	0.161	0.161	0.000	0.000	0.000	0.000
109	B	110	GLU	-1	-0.893	-0.941	23.754	0.231	0.231	0.000	0.000	0.000	0.000
110	B	111	SER	0	-0.102	-0.045	27.199	-0.011	-0.011	0.000	0.000	0.000	0.000
111	B	112	PHE	0	-0.053	-0.029	25.101	-0.005	-0.005	0.000	0.000	0.000	0.000
112	B	113	VAL	0	0.030	0.021	30.859	-0.009	-0.009	0.000	0.000	0.000	0.000
113	B	114	LYS	1	0.915	0.957	34.094	-0.054	-0.054	0.000	0.000	0.000	0.000
114	B	115	ALA	0	0.044	0.030	35.281	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	116	VAL	0	-0.072	-0.037	36.899	-0.006	-0.006	0.000	0.000	0.000	0.000
116	B	117	GLU	-1	-0.859	-0.911	40.240	0.086	0.086	0.000	0.000	0.000	0.000
117	B	118	PRO	0	-0.041	-0.038	42.347	-0.005	-0.005	0.000	0.000	0.000	0.000
118	B	119	MET	0	0.005	-0.022	41.604	0.004	0.004	0.000	0.000	0.000	0.000
119	B	120	THR	0	0.006	0.022	37.618	-0.004	-0.004	0.000	0.000	0.000	0.000
120	B	121	ARG	1	0.910	0.977	40.142	-0.060	-0.060	0.000	0.000	0.000	0.000
121	B	122	VAL	0	-0.017	-0.012	34.714	0.000	0.000	0.000	0.000	0.000	0.000
122	B	123	CYS	0	-0.071	-0.020	38.175	0.001	0.001	0.000	0.000	0.000	0.000
123	B	124	ILE	0	-0.019	-0.021	33.841	0.002	0.002	0.000	0.000	0.000	0.000
124	B	125	HIS	0	0.024	0.005	35.182	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	126	ASN	0	-0.053	-0.045	33.347	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	127	THR	0	0.039	0.012	30.973	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	128	ASN	0	-0.042	-0.008	30.962	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	129	THR	0	-0.012	0.001	34.632	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	130	GLY	0	-0.032	0.005	37.499	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	131	LYS	1	0.891	0.946	39.297	-0.049	-0.049	0.000	0.000	0.000	0.000
131	B	132	LEU	0	0.015	0.006	38.972	0.005	0.005	0.000	0.000	0.000	0.000
132	B	133	LEU	0	-0.044	-0.024	36.519	0.001	0.001	0.000	0.000	0.000	0.000
133	B	134	TYR	0	0.006	0.010	39.381	0.001	0.001	0.000	0.000	0.000	0.000
134	B	135	ALA	0	0.020	0.017	37.580	0.001	0.001	0.000	0.000	0.000	0.000
135	B	136	GLU	-1	-0.924	-0.976	39.561	0.065	0.065	0.000	0.000	0.000	0.000
136	B	137	VAL	0	-0.018	-0.037	35.672	0.004	0.004	0.000	0.000	0.000	0.000
137	B	138	GLU	-1	-0.858	-0.929	39.104	0.088	0.088	0.000	0.000	0.000	0.000
138	B	139	VAL	0	-0.088	-0.036	36.423	0.009	0.009	0.000	0.000	0.000	0.000
139	B	140	GLU	-1	-0.920	-0.972	37.110	0.101	0.101	0.000	0.000	0.000	0.000
140	B	141	ASP	-1	-0.910	-0.938	35.794	0.107	0.107	0.000	0.000	0.000	0.000
141	B	142	GLY	0	-0.087	-0.058	34.125	0.007	0.007	0.000	0.000	0.000	0.000
142	B	143	LYS	1	0.893	0.953	28.837	-0.141	-0.141	0.000	0.000	0.000	0.000
143	B	144	ALA	0	0.012	0.020	32.756	-0.009	-0.009	0.000	0.000	0.000	0.000
144	B	145	LYS	1	0.940	0.979	33.935	-0.101	-0.101	0.000	0.000	0.000	0.000
145	B	146	VAL	0	-0.003	-0.008	32.106	0.005	0.005	0.000	0.000	0.000	0.000
146	B	147	SER	0	-0.061	-0.044	35.469	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	148	GLY	0	0.054	0.008	38.466	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	149	ASP	-1	-0.938	-0.960	41.879	0.089	0.089	0.000	0.000	0.000	0.000
149	B	150	CYS	0	0.034	0.041	42.260	-0.004	-0.004	0.000	0.000	0.000	0.000
150	B	151	LYS	1	0.905	0.953	41.287	-0.104	-0.104	0.000	0.000	0.000	0.000
151	B	152	ILE	0	-0.020	-0.009	37.482	-0.003	-0.003	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.869	-0.940	41.102	0.099	0.099	0.000	0.000	0.000	0.000
153	B	154	GLY	0	-0.022	-0.019	38.773	0.002	0.002	0.000	0.000	0.000	0.000
154	B	155	VAL	0	-0.047	-0.028	35.410	0.012	0.012	0.000	0.000	0.000	0.000
155	B	156	PRO	0	-0.034	-0.008	35.859	-0.008	-0.008	0.000	0.000	0.000	0.000
156	B	157	GLY	0	-0.019	-0.009	37.828	0.005	0.005	0.000	0.000	0.000	0.000
157	B	158	THR	0	-0.010	0.006	40.063	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	159	ASN	0	-0.064	-0.058	35.955	0.011	0.011	0.000	0.000	0.000	0.000
159	B	160	ALA	0	0.019	0.021	38.429	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	161	PRO	0	0.006	0.013	39.047	0.006	0.006	0.000	0.000	0.000	0.000
161	B	162	GLH	0	-0.022	-0.049	35.556	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	163	LEU	0	0.015	0.019	40.298	0.000	0.000	0.000	0.000	0.000	0.000
163	B	164	MET	0	-0.033	0.003	37.018	0.003	0.003	0.000	0.000	0.000	0.000
164	B	165	ASP	-1	-0.719	-0.858	41.328	0.059	0.059	0.000	0.000	0.000	0.000
165	B	166	PHE	0	-0.036	-0.035	39.302	0.002	0.002	0.000	0.000	0.000	0.000
166	B	167	SER	0	-0.011	0.002	44.080	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	168	ASP	-1	-0.825	-0.907	43.753	0.047	0.047	0.000	0.000	0.000	0.000
168	B	169	THR	0	-0.107	-0.083	42.209	0.000	0.000	0.000	0.000	0.000	0.000
169	B	170	ALA	0	0.000	-0.007	45.287	0.000	0.000	0.000	0.000	0.000	0.000
170	B	171	GLY	0	-0.030	-0.015	49.019	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	172	ALA	0	-0.051	-0.016	44.455	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	173	ALA	0	-0.019	-0.006	46.419	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	174	THR	0	-0.004	-0.003	47.356	-0.003	-0.003	0.000	0.000	0.000	0.000
174	B	175	GLY	0	-0.031	-0.010	50.139	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	176	LYS	1	0.854	0.913	51.447	-0.031	-0.031	0.000	0.000	0.000	0.000
176	B	177	VAL	0	0.104	0.056	52.722	0.001	0.001	0.000	0.000	0.000	0.000
177	B	178	LEU	0	0.033	0.016	54.130	0.002	0.002	0.000	0.000	0.000	0.000
178	B	179	PRO	0	-0.053	-0.022	53.815	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	180	THR	0	-0.026	-0.034	56.390	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	181	GLY	0	-0.050	-0.009	59.855	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	182	ASN	0	-0.084	-0.036	61.715	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	183	VAL	0	0.003	0.005	61.425	0.001	0.001	0.000	0.000	0.000	0.000
183	B	184	VAL	0	-0.007	-0.012	61.913	0.002	0.002	0.000	0.000	0.000	0.000
184	B	185	ASP	-1	-0.852	-0.911	61.896	0.029	0.029	0.000	0.000	0.000	0.000
185	B	186	VAL	0	0.021	0.014	64.668	0.001	0.001	0.000	0.000	0.000	0.000
186	B	187	LEU	0	-0.040	-0.021	61.250	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	188	SER	0	0.002	-0.002	65.123	0.000	0.000	0.000	0.000	0.000	0.000
188	B	189	THR	0	-0.017	-0.003	64.585	0.001	0.001	0.000	0.000	0.000	0.000
189	B	190	SER	0	-0.102	-0.077	64.370	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	191	LYS	1	0.875	0.932	64.341	-0.034	-0.034	0.000	0.000	0.000	0.000
191	B	192	GLY	0	-0.007	0.006	68.645	0.000	0.000	0.000	0.000	0.000	0.000
192	B	193	ASP	-1	-0.901	-0.964	68.042	0.026	0.026	0.000	0.000	0.000	0.000
193	B	194	ILE	0	-0.046	-0.016	63.005	0.000	0.000	0.000	0.000	0.000	0.000
194	B	195	ASP	-1	-0.894	-0.937	65.435	0.030	0.030	0.000	0.000	0.000	0.000
195	B	196	VAL	0	-0.031	-0.022	59.955	0.002	0.002	0.000	0.000	0.000	0.000
196	B	197	SER	0	0.021	0.010	59.312	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	198	ILE	0	-0.010	-0.003	54.840	0.002	0.002	0.000	0.000	0.000	0.000
198	B	199	VAL	0	0.011	-0.001	53.305	-0.001	-0.001	0.000	0.000	0.000	0.000
199	B	200	ASP	-1	-0.818	-0.921	48.950	0.049	0.049	0.000	0.000	0.000	0.000
200	B	201	VAL	0	0.039	0.011	47.844	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	202	ALA	0	0.003	0.028	43.759	0.003	0.003	0.000	0.000	0.000	0.000
202	B	203	ASN	0	-0.028	-0.040	43.073	0.006	0.006	0.000	0.000	0.000	0.000
203	B	204	PRO	0	0.071	0.042	46.463	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	205	CYS	0	-0.071	-0.027	49.751	0.003	0.003	0.000	0.000	0.000	0.000
205	B	206	ILE	0	0.019	0.016	51.955	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	207	PHE	0	-0.009	-0.016	52.579	0.002	0.002	0.000	0.000	0.000	0.000
207	B	208	VAL	0	0.070	0.026	57.528	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	209	HIS	0	0.053	0.032	60.351	0.002	0.002	0.000	0.000	0.000	0.000
209	B	210	ALA	0	0.008	0.004	61.243	0.000	0.000	0.000	0.000	0.000	0.000
210	B	211	LYS	1	0.999	0.995	62.509	-0.033	-0.033	0.000	0.000	0.000	0.000
211	B	212	ASP	-1	-0.884	-0.936	64.943	0.033	0.033	0.000	0.000	0.000	0.000
212	B	213	VAL	0	-0.065	-0.030	60.831	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	214	ASN	0	-0.099	-0.056	63.969	0.000	0.000	0.000	0.000	0.000	0.000
214	B	215	MET	0	-0.049	0.000	59.637	0.000	0.000	0.000	0.000	0.000	0.000
215	B	216	THR	0	-0.081	-0.079	63.734	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	217	GLY	0	0.004	-0.016	60.598	0.000	0.000	0.000	0.000	0.000	0.000
217	B	218	THR	0	-0.036	-0.003	59.173	0.002	0.002	0.000	0.000	0.000	0.000
218	B	219	GLU	-1	-0.770	-0.854	58.978	0.047	0.047	0.000	0.000	0.000	0.000
219	B	220	THR	0	0.045	0.007	54.716	0.002	0.002	0.000	0.000	0.000	0.000
220	B	221	PRO	0	-0.018	-0.023	50.985	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	222	ASP	-1	-0.935	-0.965	53.150	0.063	0.063	0.000	0.000	0.000	0.000
222	B	223	VAL	0	-0.019	-0.013	55.081	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	224	ILE	0	-0.011	-0.009	54.944	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	225	ASN	0	-0.009	-0.019	50.669	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	226	GLY	0	0.021	0.035	54.782	0.000	0.000	0.000	0.000	0.000	0.000
226	B	227	ASN	0	-0.027	-0.020	57.758	0.000	0.000	0.000	0.000	0.000	0.000
227	B	228	ALA	0	0.061	0.015	58.049	0.000	0.000	0.000	0.000	0.000	0.000
228	B	229	ASP	-1	-0.937	-0.966	59.070	0.036	0.036	0.000	0.000	0.000	0.000
229	B	230	LEU	0	0.007	0.000	58.458	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	231	LEU	0	0.001	0.001	53.525	0.000	0.000	0.000	0.000	0.000	0.000
231	B	232	ALA	0	0.001	0.001	56.372	0.000	0.000	0.000	0.000	0.000	0.000
232	B	233	TYR	0	-0.031	-0.014	58.266	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	234	LEU	0	0.032	0.006	55.916	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	235	GLU	-1	-0.738	-0.861	52.480	0.049	0.049	0.000	0.000	0.000	0.000
235	B	236	GLU	-1	-0.813	-0.870	55.458	0.031	0.031	0.000	0.000	0.000	0.000
236	B	237	ILE	0	0.031	0.011	58.361	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	238	ARG	1	0.796	0.887	49.436	-0.050	-0.050	0.000	0.000	0.000	0.000
238	B	239	ALA	0	0.006	0.000	54.128	0.000	0.000	0.000	0.000	0.000	0.000
239	B	240	LYS	1	0.876	0.933	55.131	-0.031	-0.031	0.000	0.000	0.000	0.000
240	B	241	CYS	0	-0.037	-0.008	56.022	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	242	CYS	0	-0.019	0.000	50.821	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	243	VAL	0	-0.007	0.001	53.807	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	244	LYS	1	0.898	0.962	56.159	-0.029	-0.029	0.000	0.000	0.000	0.000
244	B	245	ILE	0	-0.045	-0.030	52.352	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	246	GLY	0	-0.025	-0.002	54.353	0.000	0.000	0.000	0.000	0.000	0.000
246	B	247	MET	0	-0.052	-0.028	47.489	0.000	0.000	0.000	0.000	0.000	0.000
247	B	248	ALA	0	0.025	0.014	50.100	0.002	0.002	0.000	0.000	0.000	0.000
248	B	249	ALA	0	0.002	0.017	52.577	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	250	THR	0	-0.073	-0.034	54.846	-0.002	-0.002	0.000	0.000	0.000	0.000
250	B	251	GLU	-1	-0.808	-0.908	54.718	0.032	0.032	0.000	0.000	0.000	0.000
251	B	252	LYS	1	0.957	0.961	53.641	-0.031	-0.031	0.000	0.000	0.000	0.000
252	B	253	GLU	-1	-0.918	-0.968	50.656	0.032	0.032	0.000	0.000	0.000	0.000
253	B	254	ALA	0	0.010	-0.011	50.247	0.002	0.002	0.000	0.000	0.000	0.000
254	B	255	SER	0	-0.029	-0.025	50.102	0.002	0.002	0.000	0.000	0.000	0.000
255	B	256	GLU	-1	-0.933	-0.948	48.630	0.040	0.040	0.000	0.000	0.000	0.000
256	B	257	LYS	1	0.875	0.927	46.001	-0.033	-0.033	0.000	0.000	0.000	0.000
257	B	258	SER	0	-0.008	0.002	45.463	0.002	0.002	0.000	0.000	0.000	0.000
258	B	259	PRO	0	-0.007	0.015	44.806	-0.001	-0.001	0.000	0.000	0.000	0.000
259	B	260	ALA	0	-0.005	0.000	43.287	0.001	0.001	0.000	0.000	0.000	0.000
260	B	261	PHE	0	-0.008	-0.007	41.775	0.000	0.000	0.000	0.000	0.000	0.000
261	B	262	PRO	0	0.053	0.013	47.247	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	263	MET	0	-0.004	0.001	45.628	0.001	0.001	0.000	0.000	0.000	0.000
263	B	264	ILE	0	-0.003	-0.001	49.899	-0.002	-0.002	0.000	0.000	0.000	0.000
264	B	265	ALA	0	0.016	0.006	52.792	0.002	0.002	0.000	0.000	0.000	0.000
265	B	266	PHE	0	-0.002	0.003	54.574	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	267	VAL	0	-0.010	-0.011	56.782	0.002	0.002	0.000	0.000	0.000	0.000
267	B	268	THR	0	0.016	-0.011	59.234	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	269	LYS	1	0.990	1.008	60.809	-0.037	-0.037	0.000	0.000	0.000	0.000
269	B	270	PRO	0	-0.048	-0.020	61.008	0.001	0.001	0.000	0.000	0.000	0.000
270	B	271	GLU	-1	-0.963	-0.988	61.462	0.040	0.040	0.000	0.000	0.000	0.000
271	B	272	ASP	-1	-0.857	-0.921	61.168	0.048	0.048	0.000	0.000	0.000	0.000
272	B	273	TYR	0	-0.057	-0.057	54.095	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	274	VAL	0	-0.010	-0.002	56.892	0.001	0.001	0.000	0.000	0.000	0.000
274	B	275	ASP	-1	-0.786	-0.823	51.391	0.075	0.075	0.000	0.000	0.000	0.000
275	B	276	PHE	0	-0.013	-0.039	47.786	0.000	0.000	0.000	0.000	0.000	0.000
276	B	277	SER	0	-0.123	-0.095	48.488	0.002	0.002	0.000	0.000	0.000	0.000
277	B	278	THR	0	-0.030	-0.024	50.082	0.001	0.001	0.000	0.000	0.000	0.000
278	B	279	GLY	0	0.031	0.028	52.634	-0.002	-0.002	0.000	0.000	0.000	0.000
279	B	280	ASN	0	-0.055	-0.036	54.378	-0.004	-0.004	0.000	0.000	0.000	0.000
280	B	281	THR	0	-0.049	-0.046	57.002	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	282	ILE	0	-0.012	0.018	53.718	0.001	0.001	0.000	0.000	0.000	0.000
282	B	283	SER	0	0.063	0.038	57.960	-0.002	-0.002	0.000	0.000	0.000	0.000
283	B	284	GLY	0	0.070	0.028	59.690	0.001	0.001	0.000	0.000	0.000	0.000
284	B	285	ASP	-1	-0.952	-0.988	61.624	0.044	0.044	0.000	0.000	0.000	0.000
285	B	286	ASP	-1	-0.887	-0.913	56.326	0.058	0.058	0.000	0.000	0.000	0.000
286	B	287	VAL	0	-0.076	-0.017	55.939	0.002	0.002	0.000	0.000	0.000	0.000
287	B	288	ASP	-1	-0.757	-0.888	57.040	0.049	0.049	0.000	0.000	0.000	0.000
288	B	289	LEU	0	0.014	-0.005	55.770	-0.002	-0.002	0.000	0.000	0.000	0.000
289	B	290	VAL	0	-0.008	0.028	56.865	0.003	0.003	0.000	0.000	0.000	0.000
290	B	291	SER	0	0.000	-0.016	53.687	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	292	ARG	1	0.845	0.943	53.498	-0.055	-0.055	0.000	0.000	0.000	0.000
292	B	293	LEU	0	-0.003	0.013	47.450	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	294	MET	0	-0.014	0.019	50.396	0.002	0.002	0.000	0.000	0.000	0.000
294	B	295	PHE	0	-0.015	-0.035	41.559	0.001	0.001	0.000	0.000	0.000	0.000
295	B	296	MET	0	-0.005	0.003	43.256	0.001	0.001	0.000	0.000	0.000	0.000
296	B	297	GLN	0	-0.046	-0.021	46.717	0.002	0.002	0.000	0.000	0.000	0.000
297	B	298	VAL	0	0.010	0.008	48.022	-0.002	-0.002	0.000	0.000	0.000	0.000
298	B	299	LEU	0	0.014	0.012	49.491	0.001	0.001	0.000	0.000	0.000	0.000
299	B	300	HIS	0	-0.044	-0.020	42.946	0.002	0.002	0.000	0.000	0.000	0.000
300	B	301	LYS	1	0.948	0.952	45.432	-0.080	-0.080	0.000	0.000	0.000	0.000
301	B	302	THR	0	-0.011	0.015	43.832	0.000	0.000	0.000	0.000	0.000	0.000
302	B	303	TYR	0	0.056	-0.015	45.513	-0.005	-0.005	0.000	0.000	0.000	0.000
303	B	304	ALA	0	-0.009	0.019	43.412	0.005	0.005	0.000	0.000	0.000	0.000
304	B	305	GLY	0	0.029	0.005	41.878	-0.003	-0.003	0.000	0.000	0.000	0.000
305	B	306	THR	0	0.015	-0.011	41.661	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	307	ALA	0	0.089	0.043	44.272	-0.004	-0.004	0.000	0.000	0.000	0.000
307	B	308	THR	0	-0.013	0.015	45.949	-0.004	-0.004	0.000	0.000	0.000	0.000
308	B	309	ALA	0	0.039	0.017	45.666	-0.003	-0.003	0.000	0.000	0.000	0.000
309	B	310	CYS	0	-0.072	-0.005	47.706	-0.004	-0.004	0.000	0.000	0.000	0.000
310	B	311	THR	0	0.010	-0.019	50.089	-0.003	-0.003	0.000	0.000	0.000	0.000
311	B	312	GLY	0	0.005	0.011	51.309	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	313	SER	0	0.017	-0.010	50.860	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	314	ALA	0	0.002	-0.006	53.597	-0.003	-0.003	0.000	0.000	0.000	0.000
314	B	315	ALA	0	0.040	0.020	55.950	-0.002	-0.002	0.000	0.000	0.000	0.000
315	B	316	ARG	1	0.833	0.924	55.804	-0.049	-0.049	0.000	0.000	0.000	0.000
316	B	317	ILE	0	-0.056	-0.018	56.001	-0.002	-0.002	0.000	0.000	0.000	0.000
317	B	318	PRO	0	0.024	0.011	59.907	0.000	0.000	0.000	0.000	0.000	0.000
318	B	319	GLY	0	-0.003	-0.013	63.636	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	320	THR	0	-0.014	0.002	59.275	0.000	0.000	0.000	0.000	0.000	0.000
320	B	321	ILE	0	0.043	0.017	61.091	0.000	0.000	0.000	0.000	0.000	0.000
321	B	322	VAL	0	-0.026	-0.019	56.532	0.000	0.000	0.000	0.000	0.000	0.000
322	B	323	ASN	0	-0.036	-0.033	59.765	-0.001	-0.001	0.000	0.000	0.000	0.000
323	B	324	GLN	0	-0.093	-0.048	61.711	0.000	0.000	0.000	0.000	0.000	0.000
324	B	325	VAL	0	-0.049	-0.012	60.988	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	326	LEU	0	-0.046	-0.010	58.374	0.001	0.001	0.000	0.000	0.000	0.000
326	B	327	ARG	1	0.773	0.891	60.855	-0.048	-0.048	0.000	0.000	0.000	0.000
327	B	328	ASP	-1	-0.893	-0.957	61.969	0.038	0.038	0.000	0.000	0.000	0.000
328	B	329	THR	0	-0.051	-0.031	58.224	0.001	0.001	0.000	0.000	0.000	0.000
329	B	330	GLY	0	-0.022	-0.006	61.507	0.000	0.000	0.000	0.000	0.000	0.000
330	B	331	ASP	-1	-0.966	-0.976	61.073	0.039	0.039	0.000	0.000	0.000	0.000
331	B	332	GLU	-1	-0.969	-0.978	56.101	0.054	0.054	0.000	0.000	0.000	0.000
332	B	333	ASP	-1	-0.854	-0.945	54.130	0.047	0.047	0.000	0.000	0.000	0.000
333	B	334	THR	0	-0.095	-0.038	51.647	0.002	0.002	0.000	0.000	0.000	0.000
334	B	335	VAL	0	0.011	0.020	53.090	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	336	ARG	1	0.767	0.844	52.664	-0.050	-0.050	0.000	0.000	0.000	0.000
336	B	337	ILE	0	0.002	-0.013	50.405	-0.003	-0.003	0.000	0.000	0.000	0.000
337	B	338	GLY	0	0.046	0.014	52.396	0.003	0.003	0.000	0.000	0.000	0.000
338	B	339	HIS	0	0.016	0.015	47.744	-0.002	-0.002	0.000	0.000	0.000	0.000
339	B	340	PRO	0	0.000	-0.008	50.048	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	341	ALA	0	-0.022	-0.017	48.409	-0.001	-0.001	0.000	0.000	0.000	0.000
341	B	342	GLY	0	0.033	0.031	49.324	0.003	0.003	0.000	0.000	0.000	0.000
342	B	343	VAL	0	-0.007	0.003	50.338	-0.002	-0.002	0.000	0.000	0.000	0.000
343	B	344	ILE	0	-0.053	-0.012	45.037	0.003	0.003	0.000	0.000	0.000	0.000
344	B	345	PRO	0	0.034	0.018	47.086	-0.003	-0.003	0.000	0.000	0.000	0.000
345	B	346	VAL	0	-0.053	-0.034	47.758	0.004	0.004	0.000	0.000	0.000	0.000
346	B	347	VAL	0	0.012	0.015	48.436	-0.003	-0.003	0.000	0.000	0.000	0.000
347	B	348	SER	0	0.025	0.013	49.899	0.001	0.001	0.000	0.000	0.000	0.000
348	B	349	ILE	0	0.018	0.015	52.608	-0.002	-0.002	0.000	0.000	0.000	0.000
349	B	350	VAL	0	0.018	-0.002	54.011	0.000	0.000	0.000	0.000	0.000	0.000
350	B	351	LYS	1	0.975	0.991	56.512	-0.040	-0.040	0.000	0.000	0.000	0.000
351	B	352	ASP	-1	-0.907	-0.947	58.682	0.029	0.029	0.000	0.000	0.000	0.000
352	B	353	GLY	0	-0.050	-0.028	59.240	-0.001	-0.001	0.000	0.000	0.000	0.000
353	B	354	LYS	1	0.914	0.958	54.928	-0.030	-0.030	0.000	0.000	0.000	0.000
354	B	355	VAL	0	0.002	-0.003	50.813	0.000	0.000	0.000	0.000	0.000	0.000
355	B	356	GLU	-1	-0.946	-0.967	51.510	0.040	0.040	0.000	0.000	0.000	0.000
356	B	357	LYS	1	0.926	0.967	48.306	-0.051	-0.051	0.000	0.000	0.000	0.000
357	B	358	ALA	0	0.020	0.015	47.690	-0.002	-0.002	0.000	0.000	0.000	0.000
358	B	359	ALA	0	-0.018	0.001	45.208	0.003	0.003	0.000	0.000	0.000	0.000
359	B	360	LEU	0	-0.020	-0.005	41.605	0.000	0.000	0.000	0.000	0.000	0.000
360	B	361	ILE	0	0.073	0.049	43.077	0.002	0.002	0.000	0.000	0.000	0.000
361	B	362	ARG	1	0.800	0.895	37.790	-0.103	-0.103	0.000	0.000	0.000	0.000
362	B	363	THR	0	0.128	0.063	36.155	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	364	ALA	0	-0.012	-0.031	32.087	0.005	0.005	0.000	0.000	0.000	0.000
364	B	365	ARG	1	0.971	0.987	28.334	-0.221	-0.221	0.000	0.000	0.000	0.000
365	B	366	ARG	1	0.868	0.929	23.453	-0.235	-0.235	0.000	0.000	0.000	0.000
366	B	367	ILE	0	-0.110	-0.063	24.230	-0.008	-0.008	0.000	0.000	0.000	0.000
367	B	368	MET	0	-0.014	-0.013	17.117	0.007	0.007	0.000	0.000	0.000	0.000
368	B	369	GLU	-1	-0.841	-0.906	19.790	0.280	0.280	0.000	0.000	0.000	0.000
369	B	370	GLY	0	0.008	0.001	16.024	0.023	0.023	0.000	0.000	0.000	0.000
370	B	371	TYR	0	-0.036	-0.030	10.983	-0.009	-0.009	0.000	0.000	0.000	0.000
371	B	372	VAL	0	0.052	0.032	12.156	0.117	0.117	0.000	0.000	0.000	0.000
372	B	373	TYR	0	-0.024	-0.024	5.360	-0.009	-0.009	0.000	0.000	0.000	0.000
373	B	374	VAL	0	0.051	0.033	8.864	-0.190	-0.190	0.000	0.000	0.000	0.000
374	B	375	GLU	-1	-0.854	-0.940	7.749	0.776	0.776	0.000	0.000	0.000	0.000
375	B	376	LYS	1	0.914	0.951	2.545	1.150	1.886	0.149	-0.314	-0.571	0.001
376	B	377	ALA	0	0.034	0.014	8.692	-0.102	-0.102	0.000	0.000	0.000	0.000
377	B	378	LYS	1	0.886	0.948	10.643	-0.416	-0.416	0.000	0.000	0.000	0.000
378	B	379	LEU	0	-0.007	-0.003	11.046	0.021	0.021	0.000	0.000	0.000	0.000
379	B	380	VAL	0	-0.023	-0.006	11.937	-0.040	-0.040	0.000	0.000	0.000	0.000
380	B	381	GLY	0	-0.021	-0.009	14.430	0.056	0.056	0.000	0.000	0.000	0.000
381	B	382	SER	0	-0.052	-0.058	17.946	-0.029	-0.029	0.000	0.000	0.000	0.000
382	B	383	ALA	0	0.018	0.007	20.513	0.002	0.002	0.000	0.000	0.000	0.000
383	B	384	TRP	0	0.024	-0.003	24.068	0.010	0.010	0.000	0.000	0.000	0.000
384	B	385	SER	0	0.014	0.033	21.936	-0.011	-0.011	0.000	0.000	0.000	0.000
385	B	386	HIS	0	0.012	0.024	24.349	0.017	0.017	0.000	0.000	0.000	0.000
386	B	387	PRO	0	0.001	0.014	24.473	-0.008	-0.008	0.000	0.000	0.000	0.000
387	B	388	GLN	0	-0.014	-0.006	26.358	0.002	0.002	0.000	0.000	0.000	0.000

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