FMO DATABASE

FMODB ID: G4QN1

Calculation Name: 2OKC-B-Xray549

Preferred Name:

Target Type:

Ligand Name: s-adenosylmethionine | isopropyl alcohol

Ligand 3-letter code: SAM | IPA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OKC

Chain ID: B

ChEMBL ID:

UniProt ID: Q89Z59

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	426
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7797030.660159
FMO2-HF: Nuclear repulsion	7627731.266911
FMO2-HF: Total energy	-169299.393249
FMO2-MP2: Total energy	-169792.172752

3D Structure Molmil

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:7:THR)

Summations of interaction energy for fragment #1(B:7:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-85.463	-79.262	2.165	-2.835	-5.533	-0.018

Interaction energy analysis for fragmet #1(B:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.888 / q_NPA : 0.928

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	9	GLN	0	0.007	0.006	2.183	7.796	9.952	0.786	-0.964	-1.979	-0.004
4	B	10	SER	0	-0.004	-0.008	2.580	1.792	3.821	1.074	-1.230	-1.873	-0.012
5	B	11	LEU	0	0.059	0.039	2.562	7.645	8.756	0.287	-0.401	-0.998	-0.001
6	B	12	THR	0	0.051	0.011	4.604	8.377	8.468	-0.001	-0.013	-0.077	0.000
114	B	120	GLU	-1	-0.919	-0.939	3.894	-51.462	-50.953	0.006	-0.177	-0.338	-0.001
119	B	125	MET	0	-0.127	-0.035	3.457	-4.165	-3.860	0.013	-0.050	-0.268	0.000
7	B	13	LYS	1	0.895	0.952	7.278	30.392	30.392	0.000	0.000	0.000	0.000
8	B	14	LYS	1	0.876	0.929	5.349	41.737	41.737	0.000	0.000	0.000	0.000
9	B	15	VAL	0	0.056	0.034	8.157	3.175	3.175	0.000	0.000	0.000	0.000
10	B	16	TRP	0	0.047	0.021	10.616	3.089	3.089	0.000	0.000	0.000	0.000
11	B	17	ASN	0	-0.015	-0.014	12.523	0.533	0.533	0.000	0.000	0.000	0.000
12	B	18	LEU	0	0.025	0.035	13.176	1.712	1.712	0.000	0.000	0.000	0.000
13	B	19	ALA	0	0.035	0.020	14.716	1.271	1.271	0.000	0.000	0.000	0.000
14	B	20	THR	0	-0.070	-0.042	16.750	1.248	1.248	0.000	0.000	0.000	0.000
15	B	21	THR	0	-0.070	-0.046	17.098	0.859	0.859	0.000	0.000	0.000	0.000
16	B	22	LEU	0	-0.028	-0.020	17.789	0.797	0.797	0.000	0.000	0.000	0.000
17	B	23	ALA	0	0.007	0.013	20.718	0.653	0.653	0.000	0.000	0.000	0.000
18	B	24	GLY	0	-0.018	0.009	22.357	0.497	0.497	0.000	0.000	0.000	0.000
19	B	25	GLN	0	-0.052	-0.024	23.550	0.322	0.322	0.000	0.000	0.000	0.000
20	B	26	GLY	0	-0.005	-0.010	25.811	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	27	ILE	0	-0.029	-0.001	21.823	0.195	0.195	0.000	0.000	0.000	0.000
22	B	28	GLY	0	0.051	0.027	23.053	-0.383	-0.383	0.000	0.000	0.000	0.000
23	B	29	PHE	0	0.025	-0.004	16.147	-0.220	-0.220	0.000	0.000	0.000	0.000
24	B	30	THR	0	0.049	0.018	19.886	-0.764	-0.764	0.000	0.000	0.000	0.000
25	B	31	ASP	-1	-0.829	-0.900	21.480	-11.924	-11.924	0.000	0.000	0.000	0.000
26	B	32	TYR	0	-0.035	-0.028	13.182	-0.152	-0.152	0.000	0.000	0.000	0.000
27	B	33	ILE	0	-0.008	-0.005	15.828	-0.517	-0.517	0.000	0.000	0.000	0.000
28	B	34	THR	0	0.000	0.012	17.437	-0.351	-0.351	0.000	0.000	0.000	0.000
29	B	35	GLN	0	0.021	0.004	19.375	-0.102	-0.102	0.000	0.000	0.000	0.000
30	B	36	LEU	0	-0.013	-0.004	11.722	-0.327	-0.327	0.000	0.000	0.000	0.000
31	B	37	THR	0	-0.006	-0.003	14.874	-0.988	-0.988	0.000	0.000	0.000	0.000
32	B	38	TYR	0	-0.012	-0.006	16.595	-0.014	-0.014	0.000	0.000	0.000	0.000
33	B	39	LEU	0	-0.009	0.008	15.767	0.163	0.163	0.000	0.000	0.000	0.000
34	B	40	LEU	0	0.004	0.006	10.443	-0.206	-0.206	0.000	0.000	0.000	0.000
35	B	41	PHE	0	0.039	0.007	13.782	-0.550	-0.550	0.000	0.000	0.000	0.000
36	B	42	LEU	0	0.007	0.019	16.412	0.063	0.063	0.000	0.000	0.000	0.000
37	B	43	LYS	1	0.811	0.927	10.377	23.256	23.256	0.000	0.000	0.000	0.000
38	B	44	MET	0	-0.039	-0.031	12.196	-0.640	-0.640	0.000	0.000	0.000	0.000
39	B	45	ASP	-1	-0.826	-0.879	14.327	-13.772	-13.772	0.000	0.000	0.000	0.000
40	B	46	ALA	0	0.022	0.008	16.308	0.317	0.317	0.000	0.000	0.000	0.000
41	B	47	GLU	-1	-0.733	-0.864	10.360	-25.431	-25.431	0.000	0.000	0.000	0.000
42	B	48	ASN	0	-0.026	-0.022	14.754	-0.648	-0.648	0.000	0.000	0.000	0.000
43	B	49	VAL	0	-0.027	-0.006	17.400	0.393	0.393	0.000	0.000	0.000	0.000
44	B	50	GLU	-1	-1.016	-1.000	15.267	-17.201	-17.201	0.000	0.000	0.000	0.000
45	B	51	MET	0	-0.093	-0.049	13.167	-0.587	-0.587	0.000	0.000	0.000	0.000
46	B	52	PHE	0	-0.049	-0.034	15.661	0.007	0.007	0.000	0.000	0.000	0.000
47	B	53	GLY	0	-0.026	0.004	20.134	0.636	0.636	0.000	0.000	0.000	0.000
48	B	54	GLU	-1	-0.958	-0.963	21.906	-12.933	-12.933	0.000	0.000	0.000	0.000
49	B	55	GLU	-1	-0.888	-0.956	23.662	-10.817	-10.817	0.000	0.000	0.000	0.000
50	B	56	SER	0	-0.032	-0.044	22.477	-0.154	-0.154	0.000	0.000	0.000	0.000
51	B	57	ALA	0	-0.033	-0.015	24.102	-0.171	-0.171	0.000	0.000	0.000	0.000
52	B	58	ILE	0	-0.024	-0.011	21.509	0.309	0.309	0.000	0.000	0.000	0.000
53	B	59	PRO	0	-0.024	0.001	25.611	0.001	0.001	0.000	0.000	0.000	0.000
54	B	60	THR	0	0.029	-0.003	26.844	-0.301	-0.301	0.000	0.000	0.000	0.000
55	B	61	GLY	0	-0.008	0.005	27.053	0.394	0.394	0.000	0.000	0.000	0.000
56	B	62	TYR	0	-0.052	-0.032	25.955	0.164	0.164	0.000	0.000	0.000	0.000
57	B	63	GLN	0	0.010	0.006	21.897	-0.509	-0.509	0.000	0.000	0.000	0.000
58	B	64	TRP	0	-0.025	-0.047	14.654	0.198	0.198	0.000	0.000	0.000	0.000
59	B	65	ALA	0	0.015	-0.005	19.429	-0.095	-0.095	0.000	0.000	0.000	0.000
60	B	66	ASP	-1	-0.834	-0.902	20.611	-11.305	-11.305	0.000	0.000	0.000	0.000
61	B	67	LEU	0	-0.029	-0.021	19.457	0.223	0.223	0.000	0.000	0.000	0.000
62	B	68	ILE	0	-0.004	-0.007	16.842	0.259	0.259	0.000	0.000	0.000	0.000
63	B	69	ALA	0	-0.011	0.003	20.127	0.002	0.002	0.000	0.000	0.000	0.000
64	B	70	PHE	0	-0.011	0.017	23.368	0.580	0.580	0.000	0.000	0.000	0.000
65	B	71	ASP	-1	-0.846	-0.943	23.769	-13.010	-13.010	0.000	0.000	0.000	0.000
66	B	72	GLY	0	-0.021	-0.014	25.993	0.419	0.419	0.000	0.000	0.000	0.000
67	B	73	LEU	0	0.007	-0.018	27.829	-0.202	-0.202	0.000	0.000	0.000	0.000
68	B	74	ASP	-1	-0.830	-0.912	29.961	-9.241	-9.241	0.000	0.000	0.000	0.000
69	B	75	LEU	0	-0.010	0.011	22.025	-0.036	-0.036	0.000	0.000	0.000	0.000
70	B	76	VAL	0	-0.016	-0.010	25.810	-0.223	-0.223	0.000	0.000	0.000	0.000
71	B	77	LYS	1	0.874	0.937	27.254	9.041	9.041	0.000	0.000	0.000	0.000
72	B	78	GLN	0	0.008	0.012	25.448	0.403	0.403	0.000	0.000	0.000	0.000
73	B	79	TYR	0	-0.034	-0.031	20.868	-0.275	-0.275	0.000	0.000	0.000	0.000
74	B	80	GLU	-1	-0.865	-0.942	25.157	-10.299	-10.299	0.000	0.000	0.000	0.000
75	B	81	GLU	-1	-0.904	-0.949	28.023	-9.084	-9.084	0.000	0.000	0.000	0.000
76	B	82	THR	0	0.004	-0.011	23.467	0.028	0.028	0.000	0.000	0.000	0.000
77	B	83	LEU	0	-0.079	-0.036	22.655	-0.090	-0.090	0.000	0.000	0.000	0.000
78	B	84	LYS	1	0.862	0.922	26.242	8.945	8.945	0.000	0.000	0.000	0.000
79	B	85	LEU	0	0.011	0.019	28.951	0.117	0.117	0.000	0.000	0.000	0.000
80	B	86	LEU	0	0.020	-0.004	22.957	0.051	0.051	0.000	0.000	0.000	0.000
81	B	87	SER	0	-0.120	-0.074	27.136	0.041	0.041	0.000	0.000	0.000	0.000
82	B	88	GLU	-1	-0.922	-0.940	29.083	-8.618	-8.618	0.000	0.000	0.000	0.000
83	B	89	LEU	0	-0.022	0.013	27.114	0.233	0.233	0.000	0.000	0.000	0.000
84	B	90	ASP	-1	-0.873	-0.942	30.303	-9.556	-9.556	0.000	0.000	0.000	0.000
85	B	91	ASN	0	-0.063	-0.035	28.353	-0.319	-0.319	0.000	0.000	0.000	0.000
86	B	92	LEU	0	0.007	0.008	20.821	0.003	0.003	0.000	0.000	0.000	0.000
87	B	93	ILE	0	0.058	0.038	23.319	-0.277	-0.277	0.000	0.000	0.000	0.000
88	B	94	GLY	0	0.059	0.029	24.802	-0.173	-0.173	0.000	0.000	0.000	0.000
89	B	95	THR	0	-0.107	-0.049	25.339	0.325	0.325	0.000	0.000	0.000	0.000
90	B	96	ILE	0	0.025	0.030	19.446	-0.092	-0.092	0.000	0.000	0.000	0.000
91	B	97	TYR	0	-0.026	-0.027	19.638	-0.270	-0.270	0.000	0.000	0.000	0.000
92	B	98	THR	0	0.015	-0.009	24.991	0.625	0.625	0.000	0.000	0.000	0.000
93	B	99	LYS	1	0.894	0.945	27.933	9.019	9.019	0.000	0.000	0.000	0.000
94	B	100	ALA	0	0.010	0.030	25.201	0.012	0.012	0.000	0.000	0.000	0.000
95	B	101	GLN	0	-0.011	-0.005	26.355	0.381	0.381	0.000	0.000	0.000	0.000
96	B	102	ASN	0	0.025	0.003	24.574	-0.912	-0.912	0.000	0.000	0.000	0.000
97	B	103	LYS	1	0.865	0.929	24.278	10.930	10.930	0.000	0.000	0.000	0.000
98	B	104	ILE	0	-0.047	-0.019	20.134	-0.065	-0.065	0.000	0.000	0.000	0.000
99	B	105	ASP	-1	-0.733	-0.844	24.486	-10.405	-10.405	0.000	0.000	0.000	0.000
100	B	106	LYS	1	0.803	0.891	25.808	10.574	10.574	0.000	0.000	0.000	0.000
101	B	107	PRO	0	0.042	0.012	24.591	-0.521	-0.521	0.000	0.000	0.000	0.000
102	B	108	VAL	0	0.007	0.006	22.238	-0.472	-0.472	0.000	0.000	0.000	0.000
103	B	109	TYR	0	-0.040	-0.037	20.562	-0.552	-0.552	0.000	0.000	0.000	0.000
104	B	110	LEU	0	0.053	0.037	19.401	-0.740	-0.740	0.000	0.000	0.000	0.000
105	B	111	LYS	1	0.905	0.951	18.808	12.683	12.683	0.000	0.000	0.000	0.000
106	B	112	LYS	1	0.894	0.969	16.618	14.545	14.545	0.000	0.000	0.000	0.000
107	B	113	VAL	0	-0.015	-0.006	14.598	-1.199	-1.199	0.000	0.000	0.000	0.000
108	B	114	ILE	0	0.037	0.021	13.974	-1.108	-1.108	0.000	0.000	0.000	0.000
109	B	115	THR	0	-0.002	-0.014	13.432	-0.485	-0.485	0.000	0.000	0.000	0.000
110	B	116	MET	0	-0.073	-0.030	9.506	-2.033	-2.033	0.000	0.000	0.000	0.000
111	B	117	ILE	0	-0.010	-0.005	9.309	-2.529	-2.529	0.000	0.000	0.000	0.000
112	B	118	ASP	-1	-0.812	-0.906	10.376	-20.068	-20.068	0.000	0.000	0.000	0.000
113	B	119	GLU	-1	-0.970	-0.986	8.980	-23.771	-23.771	0.000	0.000	0.000	0.000
115	B	121	GLN	0	-0.048	-0.036	5.390	1.767	1.767	0.000	0.000	0.000	0.000
116	B	122	TRP	0	0.006	-0.032	6.448	-5.017	-5.017	0.000	0.000	0.000	0.000
117	B	123	LEU	0	-0.007	0.003	8.282	-0.517	-0.517	0.000	0.000	0.000	0.000
118	B	124	ILE	0	-0.002	-0.001	6.660	0.166	0.166	0.000	0.000	0.000	0.000
120	B	126	ASP	-1	-0.830	-0.925	6.510	-27.311	-27.311	0.000	0.000	0.000	0.000
121	B	127	GLY	0	0.040	0.014	8.281	-0.695	-0.695	0.000	0.000	0.000	0.000
122	B	128	ASP	-1	-0.894	-0.935	11.211	-21.042	-21.042	0.000	0.000	0.000	0.000
123	B	129	VAL	0	-0.041	-0.027	5.221	-0.806	-0.806	0.000	0.000	0.000	0.000
124	B	130	LYS	1	0.834	0.911	8.051	27.235	27.235	0.000	0.000	0.000	0.000
125	B	131	GLY	0	0.034	0.024	9.791	1.402	1.402	0.000	0.000	0.000	0.000
126	B	132	ALA	0	-0.035	-0.018	10.682	1.672	1.672	0.000	0.000	0.000	0.000
127	B	133	ILE	0	-0.013	-0.022	5.907	0.816	0.816	0.000	0.000	0.000	0.000
128	B	134	TYR	0	-0.024	-0.023	10.403	1.722	1.722	0.000	0.000	0.000	0.000
129	B	135	GLU	-1	-0.737	-0.831	13.218	-14.743	-14.743	0.000	0.000	0.000	0.000
130	B	136	SER	0	-0.009	0.005	12.740	1.615	1.615	0.000	0.000	0.000	0.000
131	B	137	ILE	0	-0.021	-0.019	12.802	1.086	1.086	0.000	0.000	0.000	0.000
132	B	138	LEU	0	0.018	0.010	14.975	1.404	1.404	0.000	0.000	0.000	0.000
133	B	139	GLU	-1	-0.931	-0.959	17.932	-15.000	-15.000	0.000	0.000	0.000	0.000
134	B	140	LYS	1	0.816	0.909	17.040	16.425	16.425	0.000	0.000	0.000	0.000
135	B	141	ASN	0	0.024	-0.018	19.017	0.973	0.973	0.000	0.000	0.000	0.000
136	B	142	GLY	0	0.016	0.022	20.810	0.789	0.789	0.000	0.000	0.000	0.000
137	B	143	GLN	0	-0.022	-0.024	21.769	1.284	1.284	0.000	0.000	0.000	0.000
138	B	144	ASP	-1	-0.871	-0.915	22.871	-13.015	-13.015	0.000	0.000	0.000	0.000
139	B	145	LYS	1	0.884	0.935	24.845	10.542	10.542	0.000	0.000	0.000	0.000
140	B	146	LYS	1	0.908	0.944	26.501	11.523	11.523	0.000	0.000	0.000	0.000
141	B	147	SER	0	0.009	0.015	23.767	0.336	0.336	0.000	0.000	0.000	0.000
142	B	148	GLY	0	-0.003	0.006	25.682	0.112	0.112	0.000	0.000	0.000	0.000
143	B	149	ALA	0	0.014	0.002	24.028	0.294	0.294	0.000	0.000	0.000	0.000
144	B	150	GLY	0	0.026	0.003	25.983	-0.109	-0.109	0.000	0.000	0.000	0.000
145	B	151	GLN	0	-0.135	-0.062	27.232	0.361	0.361	0.000	0.000	0.000	0.000
146	B	152	TYR	0	0.069	0.042	25.539	0.105	0.105	0.000	0.000	0.000	0.000
147	B	153	PHE	0	-0.002	-0.001	21.382	-0.345	-0.345	0.000	0.000	0.000	0.000
148	B	154	THR	0	0.011	-0.004	25.498	0.758	0.758	0.000	0.000	0.000	0.000
149	B	155	PRO	0	0.026	0.027	25.056	-0.499	-0.499	0.000	0.000	0.000	0.000
150	B	156	ARG	1	0.855	0.876	20.732	15.004	15.004	0.000	0.000	0.000	0.000
151	B	157	PRO	0	0.033	0.018	23.556	0.346	0.346	0.000	0.000	0.000	0.000
152	B	158	LEU	0	-0.014	-0.001	26.311	0.387	0.387	0.000	0.000	0.000	0.000
153	B	159	ILE	0	-0.014	-0.002	25.268	0.321	0.321	0.000	0.000	0.000	0.000
154	B	160	GLN	0	0.019	0.006	22.325	0.510	0.510	0.000	0.000	0.000	0.000
155	B	161	ALA	0	0.029	0.028	27.742	0.277	0.277	0.000	0.000	0.000	0.000
156	B	162	MET	0	-0.043	-0.014	31.123	0.319	0.319	0.000	0.000	0.000	0.000
157	B	163	VAL	0	0.003	0.001	28.793	0.307	0.307	0.000	0.000	0.000	0.000
158	B	164	ASP	-1	-0.819	-0.909	29.827	-10.605	-10.605	0.000	0.000	0.000	0.000
159	B	165	CYS	0	-0.079	-0.031	32.339	0.316	0.316	0.000	0.000	0.000	0.000
160	B	166	ILE	0	-0.014	-0.007	34.811	0.316	0.316	0.000	0.000	0.000	0.000
161	B	167	ASN	0	0.051	0.049	34.306	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	168	PRO	0	-0.001	0.021	31.848	0.260	0.260	0.000	0.000	0.000	0.000
163	B	169	GLN	0	-0.014	-0.026	33.632	-0.156	-0.156	0.000	0.000	0.000	0.000
164	B	170	MET	0	-0.008	-0.004	30.995	-0.018	-0.018	0.000	0.000	0.000	0.000
165	B	171	GLY	0	-0.033	-0.030	34.201	0.255	0.255	0.000	0.000	0.000	0.000
166	B	172	GLU	-1	-0.800	-0.836	36.178	-8.186	-8.186	0.000	0.000	0.000	0.000
167	B	173	THR	0	-0.037	-0.052	35.488	-0.175	-0.175	0.000	0.000	0.000	0.000
168	B	174	VAL	0	-0.003	-0.013	31.949	0.152	0.152	0.000	0.000	0.000	0.000
169	B	175	CYS	0	-0.021	-0.003	33.305	-0.142	-0.142	0.000	0.000	0.000	0.000
170	B	176	ASP	-1	-0.799	-0.914	30.065	-10.226	-10.226	0.000	0.000	0.000	0.000
171	B	177	PRO	0	-0.030	-0.027	32.501	-0.111	-0.111	0.000	0.000	0.000	0.000
172	B	178	ALA	0	0.027	0.012	32.818	0.238	0.238	0.000	0.000	0.000	0.000
173	B	179	CYS	0	-0.008	0.021	27.410	-0.178	-0.178	0.000	0.000	0.000	0.000
174	B	180	GLY	0	0.023	0.031	27.074	-0.435	-0.435	0.000	0.000	0.000	0.000
175	B	181	THR	0	-0.047	-0.047	21.553	-0.252	-0.252	0.000	0.000	0.000	0.000
176	B	182	GLY	0	0.062	0.037	22.332	-0.617	-0.617	0.000	0.000	0.000	0.000
177	B	183	GLY	0	-0.001	0.001	23.454	-0.028	-0.028	0.000	0.000	0.000	0.000
178	B	184	PHE	0	0.038	0.005	24.412	-0.119	-0.119	0.000	0.000	0.000	0.000
179	B	185	LEU	0	0.015	0.017	26.587	0.055	0.055	0.000	0.000	0.000	0.000
180	B	186	LEU	0	0.020	0.021	19.715	0.072	0.072	0.000	0.000	0.000	0.000
181	B	187	THR	0	-0.013	-0.024	24.048	-0.206	-0.206	0.000	0.000	0.000	0.000
182	B	188	ALA	0	0.020	0.006	25.459	0.171	0.171	0.000	0.000	0.000	0.000
183	B	189	TYR	0	0.006	0.009	23.212	0.476	0.476	0.000	0.000	0.000	0.000
184	B	190	ASP	-1	-0.821	-0.920	21.226	-14.612	-14.612	0.000	0.000	0.000	0.000
185	B	191	TYR	0	-0.058	-0.037	24.806	0.000	0.000	0.000	0.000	0.000	0.000
186	B	192	MET	0	-0.024	-0.007	28.022	0.415	0.415	0.000	0.000	0.000	0.000
187	B	193	LYS	1	0.812	0.901	20.464	14.959	14.959	0.000	0.000	0.000	0.000
188	B	194	GLY	0	-0.005	0.005	26.960	-0.084	-0.084	0.000	0.000	0.000	0.000
189	B	195	GLN	0	-0.037	-0.007	27.850	0.529	0.529	0.000	0.000	0.000	0.000
190	B	196	SER	0	-0.028	-0.011	31.659	-0.055	-0.055	0.000	0.000	0.000	0.000
191	B	197	ALA	0	0.064	-0.008	33.666	0.204	0.204	0.000	0.000	0.000	0.000
192	B	198	SER	0	-0.054	0.015	34.095	-0.117	-0.117	0.000	0.000	0.000	0.000
193	B	199	LYS	1	0.818	0.872	33.412	9.435	9.435	0.000	0.000	0.000	0.000
194	B	200	GLU	-1	-0.840	-0.926	34.632	-8.545	-8.545	0.000	0.000	0.000	0.000
195	B	201	LYS	1	0.940	0.971	35.598	8.008	8.008	0.000	0.000	0.000	0.000
196	B	202	ARG	1	0.912	0.944	25.363	11.394	11.394	0.000	0.000	0.000	0.000
197	B	203	ASP	-1	-0.763	-0.859	30.699	-9.694	-9.694	0.000	0.000	0.000	0.000
198	B	204	PHE	0	0.028	0.010	32.089	-0.174	-0.174	0.000	0.000	0.000	0.000
199	B	205	LEU	0	-0.009	-0.013	28.232	-0.058	-0.058	0.000	0.000	0.000	0.000
200	B	206	ARG	1	0.791	0.883	25.148	11.125	11.125	0.000	0.000	0.000	0.000
201	B	207	ASP	-1	-0.839	-0.900	28.757	-10.537	-10.537	0.000	0.000	0.000	0.000
202	B	208	LYS	1	0.875	0.935	31.539	8.725	8.725	0.000	0.000	0.000	0.000
203	B	209	ALA	0	0.004	0.016	31.621	0.159	0.159	0.000	0.000	0.000	0.000
204	B	210	LEU	0	-0.023	-0.001	27.283	0.060	0.060	0.000	0.000	0.000	0.000
205	B	211	HIS	0	0.038	0.016	31.412	-0.072	-0.072	0.000	0.000	0.000	0.000
206	B	212	GLY	0	0.029	-0.005	29.603	-0.025	-0.025	0.000	0.000	0.000	0.000
207	B	213	VAL	0	-0.017	0.009	30.688	-0.012	-0.012	0.000	0.000	0.000	0.000
208	B	214	ASP	-1	-0.772	-0.903	29.169	-10.486	-10.486	0.000	0.000	0.000	0.000
209	B	215	ASN	0	0.025	0.015	31.194	-0.188	-0.188	0.000	0.000	0.000	0.000
210	B	216	THR	0	-0.035	-0.019	28.811	0.216	0.216	0.000	0.000	0.000	0.000
211	B	217	PRO	0	0.019	-0.008	28.494	-0.358	-0.358	0.000	0.000	0.000	0.000
212	B	218	LEU	0	0.024	0.015	23.957	-0.229	-0.229	0.000	0.000	0.000	0.000
213	B	219	VAL	0	-0.020	-0.003	23.658	-0.617	-0.617	0.000	0.000	0.000	0.000
214	B	220	VAL	0	0.034	0.024	24.423	-0.411	-0.411	0.000	0.000	0.000	0.000
215	B	221	THR	0	-0.029	-0.001	20.798	-0.143	-0.143	0.000	0.000	0.000	0.000
216	B	222	LEU	0	-0.043	-0.024	18.740	-0.609	-0.609	0.000	0.000	0.000	0.000
217	B	223	ALA	0	0.003	0.001	19.988	-0.681	-0.681	0.000	0.000	0.000	0.000
218	B	224	SER	0	-0.037	-0.039	21.971	-0.333	-0.333	0.000	0.000	0.000	0.000
219	B	225	MET	0	0.035	0.027	14.155	-0.053	-0.053	0.000	0.000	0.000	0.000
220	B	226	ASN	0	-0.034	-0.043	17.296	-1.616	-1.616	0.000	0.000	0.000	0.000
221	B	227	LEU	0	-0.025	-0.003	18.164	-0.501	-0.501	0.000	0.000	0.000	0.000
222	B	228	TYR	0	0.050	0.035	16.032	-0.476	-0.476	0.000	0.000	0.000	0.000
223	B	229	LEU	0	-0.034	-0.023	12.522	-0.469	-0.469	0.000	0.000	0.000	0.000
224	B	230	HIS	1	0.813	0.902	15.076	17.178	17.178	0.000	0.000	0.000	0.000
225	B	231	GLY	0	-0.015	0.009	17.703	0.452	0.452	0.000	0.000	0.000	0.000
226	B	232	ILE	0	-0.057	-0.035	19.667	0.872	0.872	0.000	0.000	0.000	0.000
227	B	233	GLY	0	0.011	-0.006	22.334	-0.215	-0.215	0.000	0.000	0.000	0.000
228	B	234	THR	0	-0.031	-0.031	20.568	0.124	0.124	0.000	0.000	0.000	0.000
229	B	235	ASP	-1	-0.913	-0.925	22.968	-11.061	-11.061	0.000	0.000	0.000	0.000
230	B	236	ARG	1	0.937	0.951	26.065	10.548	10.548	0.000	0.000	0.000	0.000
231	B	237	SER	0	0.038	0.022	24.423	-0.099	-0.099	0.000	0.000	0.000	0.000
232	B	238	PRO	0	-0.008	0.000	25.777	0.375	0.375	0.000	0.000	0.000	0.000
233	B	239	ILE	0	-0.030	-0.011	25.326	0.252	0.252	0.000	0.000	0.000	0.000
234	B	240	VAL	0	0.024	0.008	28.452	0.009	0.009	0.000	0.000	0.000	0.000
235	B	241	CYS	0	-0.080	-0.036	30.539	-0.080	-0.080	0.000	0.000	0.000	0.000
236	B	242	GLU	-1	-0.899	-0.951	32.221	-8.210	-8.210	0.000	0.000	0.000	0.000
237	B	243	ASP	-1	-0.813	-0.895	35.416	-8.065	-8.065	0.000	0.000	0.000	0.000
238	B	244	SER	0	-0.015	-0.036	36.064	0.206	0.206	0.000	0.000	0.000	0.000
239	B	245	LEU	0	-0.047	-0.023	38.786	0.190	0.190	0.000	0.000	0.000	0.000
240	B	246	GLU	-1	-0.945	-0.964	41.545	-7.213	-7.213	0.000	0.000	0.000	0.000
241	B	247	LYS	1	0.914	0.952	41.921	7.573	7.573	0.000	0.000	0.000	0.000
242	B	248	GLU	-1	-0.913	-0.948	43.702	-6.507	-6.507	0.000	0.000	0.000	0.000
243	B	249	PRO	0	-0.050	-0.023	42.643	-0.115	-0.115	0.000	0.000	0.000	0.000
244	B	250	SER	0	0.011	0.008	42.007	0.078	0.078	0.000	0.000	0.000	0.000
245	B	251	THR	0	-0.036	-0.029	40.600	0.054	0.054	0.000	0.000	0.000	0.000
246	B	252	LEU	0	-0.025	0.009	41.971	-0.095	-0.095	0.000	0.000	0.000	0.000
247	B	253	VAL	0	0.001	-0.012	37.655	-0.026	-0.026	0.000	0.000	0.000	0.000
248	B	254	ASP	-1	-0.820	-0.863	39.166	-7.684	-7.684	0.000	0.000	0.000	0.000
249	B	255	VAL	0	0.006	0.005	35.234	0.084	0.084	0.000	0.000	0.000	0.000
250	B	256	ILE	0	-0.016	-0.004	36.198	-0.102	-0.102	0.000	0.000	0.000	0.000
251	B	257	LEU	0	-0.007	-0.007	31.442	0.034	0.034	0.000	0.000	0.000	0.000
252	B	258	ALA	0	0.054	0.033	32.515	-0.154	-0.154	0.000	0.000	0.000	0.000
253	B	259	ASN	0	-0.029	-0.035	30.691	0.469	0.469	0.000	0.000	0.000	0.000
254	B	260	PRO	0	0.028	0.025	32.700	-0.147	-0.147	0.000	0.000	0.000	0.000
255	B	261	PRO	0	0.040	0.043	33.997	-0.044	-0.044	0.000	0.000	0.000	0.000
256	B	262	PHE	0	0.007	-0.011	33.024	0.272	0.272	0.000	0.000	0.000	0.000
257	B	263	GLY	0	-0.016	0.011	36.330	0.205	0.205	0.000	0.000	0.000	0.000
258	B	264	THR	0	0.007	-0.004	37.960	0.012	0.012	0.000	0.000	0.000	0.000
259	B	265	ARG	1	0.834	0.897	39.270	7.331	7.331	0.000	0.000	0.000	0.000
260	B	266	PRO	0	0.004	0.006	37.631	0.181	0.181	0.000	0.000	0.000	0.000
261	B	267	ALA	0	0.030	0.019	40.758	0.113	0.113	0.000	0.000	0.000	0.000
262	B	268	GLY	0	0.002	-0.002	42.667	-0.105	-0.105	0.000	0.000	0.000	0.000
263	B	269	SER	0	-0.052	-0.035	40.912	-0.142	-0.142	0.000	0.000	0.000	0.000
264	B	270	VAL	0	-0.002	0.008	42.507	0.152	0.152	0.000	0.000	0.000	0.000
265	B	271	ASP	-1	-0.892	-0.947	44.927	-6.517	-6.517	0.000	0.000	0.000	0.000
266	B	272	ILE	0	-0.039	-0.018	44.382	-0.050	-0.050	0.000	0.000	0.000	0.000
267	B	273	ASN	0	-0.026	-0.013	47.352	0.192	0.192	0.000	0.000	0.000	0.000
268	B	274	ARG	1	0.783	0.852	43.457	6.999	6.999	0.000	0.000	0.000	0.000
269	B	275	PRO	0	-0.012	-0.014	49.764	0.047	0.047	0.000	0.000	0.000	0.000
270	B	276	ASP	-1	-0.746	-0.839	47.803	-6.590	-6.590	0.000	0.000	0.000	0.000
271	B	277	PHE	0	-0.042	-0.026	44.649	-0.071	-0.071	0.000	0.000	0.000	0.000
272	B	278	TYR	0	0.002	-0.006	48.613	0.093	0.093	0.000	0.000	0.000	0.000
273	B	279	VAL	0	-0.040	-0.023	51.652	0.149	0.149	0.000	0.000	0.000	0.000
274	B	280	GLU	-1	-0.849	-0.899	51.411	-6.074	-6.074	0.000	0.000	0.000	0.000
275	B	281	THR	0	0.006	-0.017	47.872	0.050	0.050	0.000	0.000	0.000	0.000
276	B	282	LYS	1	0.911	0.952	47.710	6.173	6.173	0.000	0.000	0.000	0.000
277	B	283	ASN	0	-0.051	-0.026	44.898	-0.307	-0.307	0.000	0.000	0.000	0.000
278	B	284	ASN	0	0.036	-0.006	38.610	0.111	0.111	0.000	0.000	0.000	0.000
279	B	285	GLN	0	-0.017	-0.024	38.933	0.137	0.137	0.000	0.000	0.000	0.000
280	B	286	LEU	0	-0.011	0.002	41.842	-0.018	-0.018	0.000	0.000	0.000	0.000
281	B	287	ASN	0	0.007	-0.004	44.026	0.143	0.143	0.000	0.000	0.000	0.000
282	B	288	PHE	0	0.036	0.010	36.883	0.006	0.006	0.000	0.000	0.000	0.000
283	B	289	LEU	0	-0.034	-0.004	41.330	-0.055	-0.055	0.000	0.000	0.000	0.000
284	B	290	GLN	0	0.018	-0.018	43.127	0.113	0.113	0.000	0.000	0.000	0.000
285	B	291	HIS	0	0.071	0.052	39.802	0.222	0.222	0.000	0.000	0.000	0.000
286	B	292	MET	0	0.001	-0.006	38.308	-0.106	-0.106	0.000	0.000	0.000	0.000
287	B	293	MET	0	-0.061	-0.006	41.771	0.011	0.011	0.000	0.000	0.000	0.000
288	B	294	LEU	0	-0.027	-0.003	45.232	0.087	0.087	0.000	0.000	0.000	0.000
289	B	295	MET	0	0.006	0.007	37.371	0.018	0.018	0.000	0.000	0.000	0.000
290	B	296	LEU	0	-0.033	0.007	40.914	-0.056	-0.056	0.000	0.000	0.000	0.000
291	B	297	LYS	1	0.883	0.930	41.846	7.841	7.841	0.000	0.000	0.000	0.000
292	B	298	THR	0	-0.004	-0.020	45.721	-0.031	-0.031	0.000	0.000	0.000	0.000
293	B	299	GLY	0	-0.043	-0.013	47.263	-0.032	-0.032	0.000	0.000	0.000	0.000
294	B	300	GLY	0	0.011	0.019	43.147	-0.121	-0.121	0.000	0.000	0.000	0.000
295	B	301	ARG	1	0.709	0.794	37.745	8.516	8.516	0.000	0.000	0.000	0.000
296	B	302	ALA	0	0.015	0.010	38.966	-0.199	-0.199	0.000	0.000	0.000	0.000
297	B	303	ALA	0	0.003	0.009	36.028	0.142	0.142	0.000	0.000	0.000	0.000
298	B	304	VAL	0	-0.009	-0.010	36.189	-0.223	-0.223	0.000	0.000	0.000	0.000
299	B	305	VAL	0	-0.013	-0.003	33.125	0.166	0.166	0.000	0.000	0.000	0.000
300	B	306	LEU	0	0.030	0.008	36.450	0.073	0.073	0.000	0.000	0.000	0.000
301	B	307	PRO	0	0.022	0.006	39.144	0.016	0.016	0.000	0.000	0.000	0.000
302	B	308	ASP	-1	-0.740	-0.845	40.935	-7.388	-7.388	0.000	0.000	0.000	0.000
303	B	309	ASN	0	-0.057	-0.023	44.220	0.095	0.095	0.000	0.000	0.000	0.000
304	B	310	VAL	0	0.047	0.023	43.057	0.180	0.180	0.000	0.000	0.000	0.000
305	B	311	LEU	0	-0.024	-0.003	44.500	0.143	0.143	0.000	0.000	0.000	0.000
306	B	312	PHE	0	0.027	0.004	46.806	0.149	0.149	0.000	0.000	0.000	0.000
307	B	313	GLU	-1	-0.869	-0.892	48.984	-6.486	-6.486	0.000	0.000	0.000	0.000
308	B	314	ALA	0	0.041	0.018	51.008	0.033	0.033	0.000	0.000	0.000	0.000
309	B	315	GLY	0	0.035	0.015	53.763	-0.054	-0.054	0.000	0.000	0.000	0.000
310	B	316	ALA	0	0.049	0.030	51.524	0.008	0.008	0.000	0.000	0.000	0.000
311	B	317	GLY	0	0.060	0.019	50.075	-0.055	-0.055	0.000	0.000	0.000	0.000
312	B	318	GLU	-1	-0.847	-0.928	50.959	-5.651	-5.651	0.000	0.000	0.000	0.000
313	B	319	THR	0	-0.055	-0.034	54.068	0.065	0.065	0.000	0.000	0.000	0.000
314	B	320	ILE	0	0.007	0.003	47.716	0.018	0.018	0.000	0.000	0.000	0.000
315	B	321	ARG	1	0.763	0.863	49.559	6.293	6.293	0.000	0.000	0.000	0.000
316	B	322	LYS	1	0.888	0.942	51.413	5.544	5.544	0.000	0.000	0.000	0.000
317	B	323	ARG	1	0.869	0.930	52.323	5.956	5.956	0.000	0.000	0.000	0.000
318	B	324	LEU	0	-0.013	-0.013	46.463	-0.004	-0.004	0.000	0.000	0.000	0.000
319	B	325	LEU	0	-0.008	-0.007	50.449	-0.035	-0.035	0.000	0.000	0.000	0.000
320	B	326	GLN	0	-0.038	-0.002	52.911	0.031	0.031	0.000	0.000	0.000	0.000
321	B	327	ASP	-1	-0.825	-0.912	52.189	-5.929	-5.929	0.000	0.000	0.000	0.000
322	B	328	PHE	0	-0.026	-0.019	46.582	-0.116	-0.116	0.000	0.000	0.000	0.000
323	B	329	ASN	0	0.034	0.027	48.795	0.173	0.173	0.000	0.000	0.000	0.000
324	B	330	LEU	0	-0.020	-0.022	45.392	-0.193	-0.193	0.000	0.000	0.000	0.000
325	B	331	HIS	0	0.084	0.048	42.182	0.089	0.089	0.000	0.000	0.000	0.000
326	B	332	THR	0	-0.008	-0.015	41.799	0.010	0.010	0.000	0.000	0.000	0.000
327	B	333	ILE	0	-0.034	-0.005	42.601	-0.097	-0.097	0.000	0.000	0.000	0.000
328	B	334	LEU	0	-0.010	0.019	35.898	0.065	0.065	0.000	0.000	0.000	0.000
329	B	335	ARG	1	0.780	0.867	40.127	7.168	7.168	0.000	0.000	0.000	0.000
330	B	336	LEU	0	0.028	0.008	34.479	-0.124	-0.124	0.000	0.000	0.000	0.000
331	B	337	PRO	0	0.017	0.021	34.043	0.222	0.222	0.000	0.000	0.000	0.000
332	B	338	THR	0	-0.012	-0.011	35.540	-0.120	-0.120	0.000	0.000	0.000	0.000
333	B	339	GLY	0	0.022	0.015	34.172	-0.079	-0.079	0.000	0.000	0.000	0.000
334	B	340	ILE	0	-0.015	-0.007	30.369	-0.341	-0.341	0.000	0.000	0.000	0.000
335	B	341	PHE	0	0.050	0.022	29.576	-0.410	-0.410	0.000	0.000	0.000	0.000
336	B	342	TYR	0	0.061	0.026	28.312	0.102	0.102	0.000	0.000	0.000	0.000
337	B	343	ALA	0	-0.001	0.006	30.103	0.222	0.222	0.000	0.000	0.000	0.000
338	B	344	GLN	0	-0.037	-0.045	33.823	0.205	0.205	0.000	0.000	0.000	0.000
339	B	345	GLY	0	0.047	0.032	35.258	0.011	0.011	0.000	0.000	0.000	0.000
340	B	346	VAL	0	-0.025	-0.010	36.013	0.275	0.275	0.000	0.000	0.000	0.000
341	B	347	LYS	1	0.929	0.980	37.560	7.109	7.109	0.000	0.000	0.000	0.000
342	B	348	ALA	0	0.037	0.026	36.482	0.152	0.152	0.000	0.000	0.000	0.000
343	B	349	ASN	0	0.004	-0.012	38.449	0.184	0.184	0.000	0.000	0.000	0.000
344	B	350	VAL	0	0.015	0.014	35.386	-0.184	-0.184	0.000	0.000	0.000	0.000
345	B	351	LEU	0	-0.012	0.006	38.571	0.196	0.196	0.000	0.000	0.000	0.000
346	B	352	PHE	0	0.044	0.001	36.537	-0.198	-0.198	0.000	0.000	0.000	0.000
347	B	353	PHE	0	-0.004	-0.003	41.694	0.208	0.208	0.000	0.000	0.000	0.000
348	B	354	SER	0	0.007	0.008	43.353	-0.154	-0.154	0.000	0.000	0.000	0.000
349	B	355	LYS	1	0.871	0.939	45.761	6.978	6.978	0.000	0.000	0.000	0.000
350	B	356	GLY	0	0.013	0.004	48.192	-0.002	-0.002	0.000	0.000	0.000	0.000
351	B	357	GLN	0	-0.067	-0.040	51.513	0.180	0.180	0.000	0.000	0.000	0.000
352	B	358	PRO	0	0.046	0.039	52.167	-0.087	-0.087	0.000	0.000	0.000	0.000
353	B	359	THR	0	0.033	0.026	51.190	-0.044	-0.044	0.000	0.000	0.000	0.000
354	B	360	LYS	1	0.796	0.897	52.800	5.969	5.969	0.000	0.000	0.000	0.000
355	B	361	GLU	-1	-0.825	-0.909	51.560	-6.020	-6.020	0.000	0.000	0.000	0.000
356	B	362	ILE	0	-0.032	-0.004	47.682	-0.105	-0.105	0.000	0.000	0.000	0.000
357	B	363	TRP	0	0.011	0.005	46.008	0.040	0.040	0.000	0.000	0.000	0.000
358	B	364	PHE	0	0.014	-0.004	45.270	-0.186	-0.186	0.000	0.000	0.000	0.000
359	B	365	TYR	0	-0.046	-0.062	39.160	0.004	0.004	0.000	0.000	0.000	0.000
360	B	366	ASP	-1	-0.773	-0.859	42.061	-7.614	-7.614	0.000	0.000	0.000	0.000
361	B	367	TYR	0	-0.002	-0.022	33.658	0.040	0.040	0.000	0.000	0.000	0.000
362	B	368	ARG	1	0.745	0.820	37.825	7.604	7.604	0.000	0.000	0.000	0.000
363	B	369	THR	0	-0.021	-0.047	40.154	-0.061	-0.061	0.000	0.000	0.000	0.000
364	B	370	ASP	-1	-0.830	-0.929	41.772	-7.435	-7.435	0.000	0.000	0.000	0.000
365	B	371	ILE	0	-0.035	0.016	35.580	-0.153	-0.153	0.000	0.000	0.000	0.000
366	B	372	LYS	1	0.820	0.907	35.760	8.149	8.149	0.000	0.000	0.000	0.000
367	B	373	HIS	0	0.021	0.027	30.647	0.013	0.013	0.000	0.000	0.000	0.000
368	B	374	THR	0	-0.044	-0.038	30.105	0.144	0.144	0.000	0.000	0.000	0.000
369	B	375	LEU	0	0.001	0.005	26.430	-0.263	-0.263	0.000	0.000	0.000	0.000
370	B	376	ALA	0	-0.041	-0.013	25.404	-0.550	-0.550	0.000	0.000	0.000	0.000
371	B	377	THR	0	-0.045	-0.028	25.408	-0.299	-0.299	0.000	0.000	0.000	0.000
372	B	378	ASN	0	0.025	0.008	27.905	0.034	0.034	0.000	0.000	0.000	0.000
373	B	379	LYS	1	0.981	1.009	21.653	14.384	14.384	0.000	0.000	0.000	0.000
374	B	380	LEU	0	-0.010	0.007	27.407	0.202	0.202	0.000	0.000	0.000	0.000
375	B	381	GLU	-1	-0.879	-0.955	23.374	-14.096	-14.096	0.000	0.000	0.000	0.000
376	B	382	ARG	1	0.798	0.866	25.607	11.309	11.309	0.000	0.000	0.000	0.000
377	B	383	HIS	0	0.056	0.035	26.904	0.137	0.137	0.000	0.000	0.000	0.000
378	B	384	HIS	0	-0.036	-0.009	28.230	0.265	0.265	0.000	0.000	0.000	0.000
379	B	385	LEU	0	-0.011	-0.002	30.646	0.375	0.375	0.000	0.000	0.000	0.000
380	B	386	ASP	-1	-0.808	-0.890	31.099	-10.146	-10.146	0.000	0.000	0.000	0.000
381	B	387	ASP	-1	-0.869	-0.903	33.758	-7.842	-7.842	0.000	0.000	0.000	0.000
382	B	388	PHE	0	0.022	0.011	35.340	0.233	0.233	0.000	0.000	0.000	0.000
383	B	389	VAL	0	0.022	-0.002	32.812	0.178	0.178	0.000	0.000	0.000	0.000
384	B	390	SER	0	-0.037	-0.003	36.219	0.168	0.168	0.000	0.000	0.000	0.000
385	B	391	CYS	0	0.002	-0.006	38.635	0.237	0.237	0.000	0.000	0.000	0.000
386	B	392	TYR	0	-0.023	-0.012	38.825	0.242	0.242	0.000	0.000	0.000	0.000
387	B	393	ASN	0	-0.026	-0.026	37.409	0.237	0.237	0.000	0.000	0.000	0.000
388	B	394	ASN	0	-0.057	-0.015	41.397	0.240	0.240	0.000	0.000	0.000	0.000
389	B	395	ARG	1	0.803	0.911	42.701	7.344	7.344	0.000	0.000	0.000	0.000
390	B	396	VAL	0	0.006	-0.005	47.127	0.203	0.203	0.000	0.000	0.000	0.000
391	B	397	GLU	-1	-0.850	-0.921	47.493	-6.357	-6.357	0.000	0.000	0.000	0.000
392	B	398	ILE	0	-0.004	-0.003	44.443	0.016	0.016	0.000	0.000	0.000	0.000
393	B	399	TYR	0	-0.094	-0.050	47.885	0.059	0.059	0.000	0.000	0.000	0.000
394	B	400	ASP	-1	-0.784	-0.888	50.208	-5.773	-5.773	0.000	0.000	0.000	0.000
395	B	401	ALA	0	-0.036	-0.017	53.840	-0.027	-0.027	0.000	0.000	0.000	0.000
396	B	402	GLU	-1	-0.904	-0.954	56.808	-5.340	-5.340	0.000	0.000	0.000	0.000
397	B	403	ASN	0	-0.112	-0.064	55.493	0.022	0.022	0.000	0.000	0.000	0.000
398	B	404	ASN	0	-0.034	-0.017	48.194	-0.094	-0.094	0.000	0.000	0.000	0.000
399	B	405	PRO	0	0.057	0.031	51.479	-0.126	-0.126	0.000	0.000	0.000	0.000
400	B	406	GLN	0	0.019	0.001	47.891	0.048	0.048	0.000	0.000	0.000	0.000
401	B	407	GLY	0	0.017	0.023	46.949	-0.178	-0.178	0.000	0.000	0.000	0.000
402	B	408	ARG	1	0.860	0.896	41.084	7.841	7.841	0.000	0.000	0.000	0.000
403	B	409	TRP	0	0.004	0.004	43.359	-0.122	-0.122	0.000	0.000	0.000	0.000
404	B	410	ARG	1	0.935	0.988	45.593	6.246	6.246	0.000	0.000	0.000	0.000
405	B	411	LYS	1	0.849	0.926	48.618	5.872	5.872	0.000	0.000	0.000	0.000
406	B	412	TYR	0	-0.018	-0.006	50.110	0.154	0.154	0.000	0.000	0.000	0.000
407	B	413	PRO	0	0.023	0.007	53.086	-0.069	-0.069	0.000	0.000	0.000	0.000
408	B	414	VAL	0	0.005	-0.013	54.596	-0.006	-0.006	0.000	0.000	0.000	0.000
409	B	415	ASP	-1	-0.896	-0.948	56.005	-5.312	-5.312	0.000	0.000	0.000	0.000
410	B	416	GLU	-1	-0.924	-0.967	56.286	-5.752	-5.752	0.000	0.000	0.000	0.000
411	B	417	ILE	0	-0.040	-0.026	52.398	-0.005	-0.005	0.000	0.000	0.000	0.000
412	B	418	ILE	0	-0.042	-0.023	55.734	0.006	0.006	0.000	0.000	0.000	0.000
413	B	419	ALA	0	0.002	0.013	58.671	0.070	0.070	0.000	0.000	0.000	0.000
414	B	420	ARG	1	0.797	0.902	52.374	6.163	6.163	0.000	0.000	0.000	0.000
415	B	421	ASP	-1	-0.783	-0.885	58.327	-5.476	-5.476	0.000	0.000	0.000	0.000
416	B	422	LYS	1	0.811	0.877	55.674	5.364	5.364	0.000	0.000	0.000	0.000
417	B	423	THR	0	0.026	0.028	54.835	-0.088	-0.088	0.000	0.000	0.000	0.000
418	B	424	SER	0	-0.015	0.012	52.434	-0.188	-0.188	0.000	0.000	0.000	0.000
419	B	425	LEU	0	0.051	0.019	48.083	0.043	0.043	0.000	0.000	0.000	0.000
420	B	426	ASP	-1	-0.882	-0.930	47.267	-7.015	-7.015	0.000	0.000	0.000	0.000
421	B	427	ILE	0	0.012	0.013	48.338	0.169	0.169	0.000	0.000	0.000	0.000
422	B	428	THR	0	-0.040	-0.011	45.983	-0.154	-0.154	0.000	0.000	0.000	0.000
423	B	429	TRP	0	0.005	-0.005	46.420	0.170	0.170	0.000	0.000	0.000	0.000
424	B	430	ILE	0	-0.016	0.009	45.093	0.107	0.107	0.000	0.000	0.000	0.000
425	B	431	LYS	1	0.778	0.862	48.969	6.288	6.288	0.000	0.000	0.000	0.000
426	B	432	PRO	-1	-0.911	-0.934	46.546	-6.664	-6.664	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:7:THR)