FMO DATABASE

FMODB ID: 2M16R

Calculation Name: 6BMC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphoenolpyruvate | cobalt (ii) ion | chloride ion

Ligand 3-letter code: PEP | CO | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6BMC

Chain ID: A

ChEMBL ID:

UniProt ID: G3XCJ9

Base Structure: X-ray

Registration Date: 2025-10-06

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	389
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6747333.723983
FMO2-HF: Nuclear repulsion	6595874.156468
FMO2-HF: Total energy	-151459.567515
FMO2-MP2: Total energy	-151897.161174

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(A:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-14.999	-11.597	24.458	-12.141	-15.72	-0.108

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.896

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ASP	-1	-0.861	-0.927	2.538	-35.274	-31.784	0.768	-1.588	-2.671	-0.006
4	A	4	LEU	0	0.019	0.017	2.713	4.074	5.268	0.166	-0.310	-1.050	-0.001
5	A	5	LEU	0	0.001	0.009	4.422	6.241	6.546	0.000	-0.065	-0.239	0.000
33	A	33	ARG	1	0.791	0.894	3.526	51.524	51.636	-0.001	-0.022	-0.089	0.000
197	A	197	LEU	0	-0.029	0.011	4.139	-0.636	-0.489	-0.001	-0.021	-0.125	0.000
199	A	199	GLU	-1	-0.769	-0.861	1.931	-119.301	-119.858	15.911	-8.087	-7.267	-0.089
200	A	200	ASP	-1	-0.773	-0.877	4.809	-26.056	-26.005	-0.001	-0.011	-0.039	0.000
203	A	203	ARG	1	0.828	0.895	3.741	49.518	50.019	0.003	-0.091	-0.414	0.000
204	A	204	ARG	1	0.884	0.937	3.633	17.764	18.266	0.009	-0.142	-0.370	-0.001
205	A	205	VAL	0	-0.005	-0.006	1.897	-6.136	-8.595	7.605	-1.781	-3.365	-0.011
206	A	206	TYR	0	-0.014	-0.006	4.603	8.656	8.772	-0.001	-0.023	-0.091	0.000
6	A	6	GLN	0	-0.065	-0.032	6.741	7.204	7.204	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.861	0.920	6.320	32.802	32.802	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.017	0.007	8.282	3.089	3.089	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.944	0.973	10.347	24.165	24.165	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.928	0.975	12.009	20.384	20.384	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.053	-0.015	12.151	1.104	1.104	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.894	-0.943	14.989	-13.747	-13.747	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.002	-0.001	16.753	-0.440	-0.440	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.028	0.018	18.441	0.668	0.668	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.027	-0.032	20.430	-0.513	-0.513	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.010	-0.003	17.894	-0.574	-0.574	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.028	-0.017	20.951	0.704	0.704	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.892	-0.930	22.622	-13.804	-13.804	0.000	0.000	0.000	0.000
19	A	19	TRP	0	-0.039	-0.048	19.081	0.791	0.791	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.005	0.008	24.012	0.058	0.058	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.826	-0.892	25.125	-11.325	-11.325	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.047	0.005	22.136	-0.643	-0.643	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.026	-0.009	21.174	-0.767	-0.767	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.850	0.899	21.015	11.530	11.530	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.033	0.020	17.747	-0.419	-0.419	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.877	0.940	16.613	14.354	14.354	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.883	-0.932	16.368	-16.052	-16.052	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.024	-0.015	17.099	-0.664	-0.664	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.000	-0.005	12.894	-1.982	-1.982	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.004	0.000	12.595	-1.942	-1.942	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.008	0.002	13.435	-0.737	-0.737	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	0.000	12.769	-0.343	-0.343	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.004	0.006	9.628	-2.128	-2.128	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.033	-0.011	12.376	1.959	1.959	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.043	-0.017	12.090	-2.066	-2.066	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.014	0.021	10.844	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.021	-0.014	12.761	1.358	1.358	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.029	0.007	12.762	1.139	1.139	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.883	0.929	13.502	14.842	14.842	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.040	0.016	10.713	0.513	0.513	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.032	0.010	12.665	0.700	0.700	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.796	-0.897	16.151	-16.151	-16.151	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.001	0.006	11.663	0.772	0.772	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.036	-0.011	13.457	0.692	0.692	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.027	0.020	16.850	0.897	0.897	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.003	0.017	18.399	0.840	0.840	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.829	0.898	12.803	21.060	21.060	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.024	0.007	18.952	0.656	0.656	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.060	-0.038	21.630	0.988	0.988	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.005	-0.007	20.075	0.699	0.699	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.008	0.008	21.371	0.427	0.427	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.869	0.946	23.173	11.504	11.504	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.025	-0.010	25.673	0.449	0.449	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.017	-0.019	23.952	0.377	0.377	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.831	0.908	25.819	11.433	11.433	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.033	0.034	28.972	0.383	0.383	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.856	-0.908	30.088	-10.040	-10.040	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.050	-0.036	29.071	0.046	0.046	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.009	0.010	30.584	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.009	-0.007	25.931	-0.210	-0.210	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.024	0.012	29.097	0.305	0.305	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.048	0.024	22.311	0.025	0.025	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.085	-0.032	27.494	0.391	0.391	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.091	0.047	28.161	-0.352	-0.352	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.769	-0.871	29.099	-10.166	-10.166	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.090	-0.010	28.298	-0.462	-0.462	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.011	-0.018	27.346	-0.487	-0.487	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.752	-0.874	24.205	-12.780	-12.780	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.769	-0.868	27.699	-10.208	-10.208	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.053	-0.040	23.910	-0.255	-0.255	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.906	-0.940	27.443	-10.378	-10.378	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.900	-0.954	30.082	-9.737	-9.737	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.025	-0.013	27.001	-0.343	-0.343	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.001	-0.010	28.718	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.023	-0.004	31.535	0.026	0.026	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.856	-0.923	32.497	-8.473	-8.473	0.000	0.000	0.000	0.000
78	A	78	ASN	0	0.019	0.005	33.278	0.218	0.218	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.016	0.002	27.841	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.047	0.033	31.007	-0.119	-0.119	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.854	0.920	33.536	8.561	8.561	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.821	0.895	29.452	10.698	10.698	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.003	0.008	30.777	-0.089	-0.089	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.078	0.040	32.051	0.055	0.055	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.035	-0.018	33.993	0.206	0.206	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.005	-0.010	28.384	0.061	0.061	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.956	-0.979	32.663	-8.987	-8.987	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.001	0.008	35.160	0.134	0.134	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.016	33.883	0.139	0.139	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.006	0.001	32.774	0.029	0.029	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.004	0.002	34.696	0.087	0.087	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.017	0.003	38.315	0.163	0.163	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.024	0.014	33.015	0.140	0.140	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.886	0.949	36.577	8.499	8.499	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.036	-0.013	37.752	0.126	0.126	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.038	0.022	40.056	0.125	0.125	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.004	-0.013	37.441	0.073	0.073	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.866	0.947	38.487	7.532	7.532	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.896	0.935	34.306	8.812	8.812	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.021	-0.016	32.217	0.052	0.052	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.008	0.010	31.542	-0.134	-0.134	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.023	-0.006	25.075	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.925	0.963	27.994	10.214	10.214	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.014	-0.014	22.622	-0.468	-0.468	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.068	0.027	24.596	0.498	0.498	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.662	0.838	23.516	11.007	11.007	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.029	-0.016	23.531	0.531	0.531	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.045	-0.020	20.965	-0.569	-0.569	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.055	0.017	19.629	-0.957	-0.957	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.012	0.012	20.477	-0.655	-0.655	0.000	0.000	0.000	0.000
111	A	111	TYR	0	-0.001	0.000	21.373	0.420	0.420	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.004	0.004	21.332	0.164	0.164	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.877	0.919	23.442	11.930	11.930	0.000	0.000	0.000	0.000
114	A	114	PRO	0	-0.024	0.012	24.060	0.178	0.178	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.792	0.874	25.557	11.096	11.096	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.023	-0.010	28.657	-0.233	-0.233	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.940	0.959	31.164	8.601	8.601	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.015	-0.005	30.141	-0.109	-0.109	0.000	0.000	0.000	0.000
119	A	119	HIS	0	0.055	0.021	32.032	0.014	0.014	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.806	-0.871	35.725	-7.578	-7.578	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.063	0.052	38.725	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.092	-0.064	34.232	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.017	-0.024	36.057	-0.308	-0.308	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.837	-0.896	38.239	-7.270	-7.270	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.014	-0.026	41.475	0.064	0.064	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.090	-0.064	40.272	-0.136	-0.136	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.057	-0.007	37.204	-0.270	-0.270	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.017	0.009	32.065	-0.069	-0.069	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.022	-0.006	30.028	0.047	0.047	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.012	-0.017	29.833	-0.282	-0.282	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.915	0.930	24.913	12.266	12.266	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.039	0.032	25.726	-0.535	-0.535	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.714	-0.823	26.526	-11.030	-11.030	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.044	-0.027	18.600	-0.145	-0.145	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.064	-0.022	22.494	-0.449	-0.449	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.029	-0.027	24.650	0.059	0.059	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.004	0.001	28.460	-0.045	-0.045	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.813	0.860	31.093	10.014	10.014	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.874	-0.919	33.648	-8.036	-8.036	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.044	-0.025	35.890	-0.286	-0.286	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.021	-0.002	37.021	0.075	0.075	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.055	0.017	36.857	-0.181	-0.181	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.848	-0.907	34.227	-9.586	-9.586	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.038	0.018	33.509	-0.403	-0.403	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.816	0.923	32.051	8.986	8.986	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.888	0.936	29.628	9.647	9.647	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.012	0.002	24.954	-0.099	-0.099	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.782	-0.903	25.725	-12.278	-12.278	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.030	0.005	20.233	-0.181	-0.181	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.002	0.003	21.115	-1.033	-1.033	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.890	0.958	23.120	11.330	11.330	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.022	0.019	16.792	-0.142	-0.142	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.009	0.012	18.055	-0.444	-0.444	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.891	0.959	20.390	12.175	12.175	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.088	0.034	21.380	0.223	0.223	0.000	0.000	0.000	0.000
156	A	156	TYR	0	-0.027	-0.036	14.694	0.582	0.582	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.033	-0.021	19.127	0.044	0.044	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.002	0.016	22.180	0.311	0.311	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.073	0.028	19.775	0.287	0.287	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.978	0.986	19.160	15.456	15.456	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.071	-0.028	21.065	0.533	0.533	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.023	0.022	23.942	0.296	0.296	0.000	0.000	0.000	0.000
163	A	163	MET	0	-0.011	-0.001	17.976	0.337	0.337	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.912	0.959	22.577	11.916	11.916	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.052	-0.029	24.692	0.397	0.397	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.033	-0.013	24.169	0.336	0.336	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.019	0.008	26.424	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	168	TRP	0	-0.074	-0.053	20.707	-0.377	-0.377	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.918	-0.954	21.129	-13.908	-13.908	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.021	-0.017	22.009	-0.539	-0.539	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.001	-0.005	22.256	-0.215	-0.215	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.005	-0.003	23.712	0.414	0.414	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.029	-0.031	26.603	0.068	0.068	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.011	0.004	28.016	0.364	0.364	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.793	-0.901	26.868	-10.941	-10.941	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.043	-0.009	23.811	-0.098	-0.098	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.046	-0.018	25.558	-0.397	-0.397	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.022	0.030	28.503	0.463	0.463	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.064	-0.031	29.928	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.014	0.001	25.293	0.166	0.166	0.000	0.000	0.000	0.000
181	A	181	VAL	0	0.016	0.017	25.794	0.047	0.047	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.006	-0.001	19.403	-0.702	-0.702	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.044	-0.001	19.171	0.156	0.156	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.024	-0.021	19.134	-0.410	-0.410	0.000	0.000	0.000	0.000
185	A	185	HIS	0	-0.021	-0.036	16.140	1.375	1.375	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.883	-0.954	18.759	-14.460	-14.460	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.021	0.017	12.627	-0.410	-0.410	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.012	-0.015	16.461	-0.220	-0.220	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.004	0.004	17.127	0.134	0.134	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.035	0.012	12.954	-1.223	-1.223	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.825	-0.908	12.547	-20.955	-20.955	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.015	0.007	12.918	-1.329	-1.329	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.728	-0.844	11.460	-24.195	-24.195	0.000	0.000	0.000	0.000
194	A	194	LEU	0	0.007	-0.013	8.196	-3.588	-3.588	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.013	-0.015	7.260	-5.092	-5.092	0.000	0.000	0.000	0.000
196	A	196	MET	0	0.003	0.018	8.570	-1.405	-1.405	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.778	0.861	4.836	32.709	32.709	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.879	-0.936	7.904	-23.460	-23.460	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.098	-0.053	9.256	0.877	0.877	0.000	0.000	0.000	0.000
207	A	207	LEU	0	0.012	0.012	6.790	-4.500	-4.500	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.017	0.002	8.991	2.637	2.637	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.056	-0.054	10.661	1.709	1.709	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.066	0.025	13.727	1.733	1.733	0.000	0.000	0.000	0.000
211	A	211	HIS	0	0.031	0.040	14.408	-1.247	-1.247	0.000	0.000	0.000	0.000
212	A	212	TRP	0	0.011	-0.009	15.537	-0.668	-0.668	0.000	0.000	0.000	0.000
213	A	213	PRO	0	-0.010	0.012	13.140	1.011	1.011	0.000	0.000	0.000	0.000
214	A	214	TRP	0	-0.014	-0.006	16.455	0.316	0.316	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.030	0.020	16.057	-0.222	-0.222	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.072	0.031	19.231	0.798	0.798	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.826	-0.918	22.604	-11.685	-11.685	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.900	0.946	24.774	11.487	11.487	0.000	0.000	0.000	0.000
219	A	219	THR	0	0.029	0.008	19.404	0.188	0.188	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.878	0.954	19.651	11.308	11.308	0.000	0.000	0.000	0.000
221	A	221	GLN	0	0.028	0.007	19.919	0.726	0.726	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.032	0.008	17.865	-0.861	-0.861	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.914	-0.956	16.251	-16.295	-16.295	0.000	0.000	0.000	0.000
224	A	224	GLY	0	-0.013	-0.004	16.471	-0.216	-0.216	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.020	-0.022	13.671	-1.014	-1.014	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.036	-0.029	12.954	-1.684	-1.684	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.019	0.008	13.824	-0.996	-0.996	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.028	-0.012	10.694	-0.887	-0.887	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.005	-0.004	8.276	-2.302	-2.302	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.012	-0.009	9.123	-2.253	-2.253	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.000	0.012	10.486	0.262	0.262	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.908	-0.949	5.247	-34.093	-34.093	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.030	0.001	5.968	-5.659	-5.659	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.002	-0.012	8.252	3.758	3.758	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.007	-0.010	10.203	0.094	0.094	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.003	0.023	12.838	-0.033	-0.033	0.000	0.000	0.000	0.000
237	A	237	VAL	0	-0.007	-0.007	13.422	-0.417	-0.417	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.024	0.004	16.544	1.067	1.067	0.000	0.000	0.000	0.000
239	A	239	CYS	0	-0.036	-0.011	19.047	-0.729	-0.729	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.812	0.918	21.533	12.845	12.845	0.000	0.000	0.000	0.000
241	A	241	VAL	0	0.047	0.020	24.923	-0.222	-0.222	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.025	0.013	27.524	0.359	0.359	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.029	-0.013	30.636	-0.038	-0.038	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.789	-0.884	33.075	-8.576	-8.576	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.029	-0.005	25.739	-0.326	-0.326	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.016	0.009	29.122	0.310	0.310	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.980	0.981	28.262	8.919	8.919	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.934	27.266	-10.418	-10.418	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.003	0.004	24.717	-0.450	-0.450	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.010	0.007	23.385	-0.605	-0.605	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.034	0.014	23.022	-0.456	-0.456	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.022	0.019	21.051	-0.496	-0.496	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.016	-0.018	18.274	-0.820	-0.820	0.000	0.000	0.000	0.000
254	A	254	CYS	0	-0.045	-0.023	18.204	-0.771	-0.771	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.807	-0.882	18.026	-14.584	-14.584	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.874	0.950	10.874	19.969	19.969	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.002	0.000	13.416	-1.527	-1.527	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.796	-0.899	14.286	-16.622	-16.622	0.000	0.000	0.000	0.000
259	A	259	PRO	0	0.058	0.031	12.486	0.851	0.851	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.891	0.946	10.087	21.701	21.701	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.737	0.868	16.629	14.123	14.123	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.833	-0.913	13.678	-19.416	-19.416	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.001	-0.015	18.374	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.007	-0.005	20.225	-0.319	-0.319	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.719	0.877	11.425	22.276	22.276	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.037	0.018	17.296	-0.660	-0.660	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.019	-0.007	19.133	0.879	0.879	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.012	-0.003	22.072	-0.393	-0.393	0.000	0.000	0.000	0.000
269	A	269	ILE	0	0.005	0.000	23.397	0.459	0.459	0.000	0.000	0.000	0.000
270	A	270	ALA	0	0.033	0.021	26.715	-0.040	-0.040	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.817	0.897	28.330	10.900	10.900	0.000	0.000	0.000	0.000
272	A	272	MET	0	-0.065	-0.029	31.428	0.022	0.022	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.050	0.037	34.681	0.194	0.194	0.000	0.000	0.000	0.000
274	A	274	ALA	0	-0.040	-0.030	37.822	0.031	0.031	0.000	0.000	0.000	0.000
275	A	275	GLN	0	-0.019	-0.004	40.604	0.110	0.110	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.844	0.912	38.063	8.464	8.464	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.002	0.007	35.238	-0.061	-0.061	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.040	0.010	37.243	-0.113	-0.113	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.901	-0.922	39.570	-7.846	-7.846	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.817	0.861	34.793	8.300	8.300	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.010	0.000	31.108	-0.243	-0.243	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.029	0.026	33.279	-0.258	-0.258	0.000	0.000	0.000	0.000
283	A	283	PRO	0	-0.005	0.002	34.267	-0.148	-0.148	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.025	-0.010	29.454	-0.255	-0.255	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.003	0.001	29.525	-0.328	-0.328	0.000	0.000	0.000	0.000
286	A	286	GLU	0	0.000	-0.016	30.137	-0.102	-0.102	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.044	-0.015	29.470	-0.030	-0.030	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.024	0.000	24.460	-0.215	-0.215	0.000	0.000	0.000	0.000
289	A	289	ARG	1	0.830	0.921	26.270	10.271	10.271	0.000	0.000	0.000	0.000
290	A	290	ALA	0	-0.016	-0.018	28.475	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	291	ALA	0	-0.019	0.002	24.405	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.038	0.017	24.108	-0.461	-0.461	0.000	0.000	0.000	0.000
293	A	293	HIS	0	-0.047	-0.027	19.373	0.134	0.134	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.052	-0.003	21.516	0.572	0.572	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.007	-0.009	21.980	-0.346	-0.346	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.033	-0.001	23.206	0.663	0.663	0.000	0.000	0.000	0.000
297	A	297	TRP	0	0.054	0.014	25.225	-0.357	-0.357	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.016	-0.008	25.306	0.264	0.264	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.037	0.027	28.953	0.061	0.061	0.000	0.000	0.000	0.000
300	A	300	ASP	-1	-0.763	-0.876	28.941	-10.956	-10.956	0.000	0.000	0.000	0.000
301	A	301	PRO	0	-0.004	0.018	31.282	0.075	0.075	0.000	0.000	0.000	0.000
302	A	302	MET	0	-0.025	0.010	32.262	0.354	0.354	0.000	0.000	0.000	0.000
303	A	303	HIS	0	-0.102	-0.093	29.147	0.069	0.069	0.000	0.000	0.000	0.000
304	A	304	GLY	0	-0.003	0.013	32.688	-0.031	-0.031	0.000	0.000	0.000	0.000
305	A	305	ASN	0	-0.041	-0.039	35.182	0.372	0.372	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.037	-0.021	35.763	0.038	0.038	0.000	0.000	0.000	0.000
307	A	307	ILE	0	0.003	0.006	38.113	0.040	0.040	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.002	-0.005	41.421	-0.150	-0.150	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.013	0.021	43.407	0.138	0.138	0.000	0.000	0.000	0.000
310	A	310	PRO	0	-0.005	-0.010	46.160	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	311	CYS	0	0.011	0.005	48.797	0.035	0.035	0.000	0.000	0.000	0.000
312	A	312	GLY	0	0.029	0.021	45.525	-0.054	-0.054	0.000	0.000	0.000	0.000
313	A	313	ASN	0	0.023	0.015	38.719	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.851	0.908	34.635	9.191	9.191	0.000	0.000	0.000	0.000
315	A	315	THR	0	0.024	0.016	39.996	-0.033	-0.033	0.000	0.000	0.000	0.000
316	A	316	ARG	1	0.836	0.898	32.610	9.338	9.338	0.000	0.000	0.000	0.000
317	A	317	LEU	0	0.021	0.022	40.382	0.117	0.117	0.000	0.000	0.000	0.000
318	A	318	VAL	0	0.038	0.030	41.832	-0.091	-0.091	0.000	0.000	0.000	0.000
319	A	319	ARG	1	0.889	0.928	42.699	6.443	6.443	0.000	0.000	0.000	0.000
320	A	320	SER	0	-0.043	-0.039	42.015	-0.043	-0.043	0.000	0.000	0.000	0.000
321	A	321	ILE	0	-0.004	-0.009	37.227	-0.135	-0.135	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.020	-0.004	39.053	-0.165	-0.165	0.000	0.000	0.000	0.000
323	A	323	GLU	-1	-0.896	-0.948	41.258	-7.175	-7.175	0.000	0.000	0.000	0.000
324	A	324	GLU	-1	-0.764	-0.878	35.256	-9.118	-9.118	0.000	0.000	0.000	0.000
325	A	325	VAL	0	-0.032	-0.009	35.953	-0.195	-0.195	0.000	0.000	0.000	0.000
326	A	326	ALA	0	0.059	0.034	37.904	-0.104	-0.104	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.014	-0.001	40.316	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	328	PHE	0	-0.012	-0.014	31.140	-0.110	-0.110	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.869	0.929	36.032	8.079	8.079	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.007	-0.007	37.317	-0.024	-0.024	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.022	0.013	36.504	0.003	0.003	0.000	0.000	0.000	0.000
332	A	332	VAL	0	-0.048	-0.017	31.633	-0.089	-0.089	0.000	0.000	0.000	0.000
333	A	333	SER	0	-0.024	-0.003	34.303	-0.093	-0.093	0.000	0.000	0.000	0.000
334	A	334	GLY	0	0.016	0.009	36.329	0.029	0.029	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.002	-0.005	34.271	0.146	0.146	0.000	0.000	0.000	0.000
336	A	336	GLY	0	-0.005	0.012	34.145	-0.152	-0.152	0.000	0.000	0.000	0.000
337	A	337	GLY	0	-0.016	-0.005	30.452	-0.341	-0.341	0.000	0.000	0.000	0.000
338	A	338	VAL	0	-0.003	-0.007	28.081	0.289	0.289	0.000	0.000	0.000	0.000
339	A	339	ALA	0	0.022	0.002	29.877	-0.331	-0.331	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.006	-0.003	28.417	0.183	0.183	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.043	0.003	30.249	-0.042	-0.042	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.029	0.001	30.711	0.097	0.097	0.000	0.000	0.000	0.000
343	A	343	HIS	0	0.016	0.011	24.442	-0.104	-0.104	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.001	-0.010	29.153	0.261	0.261	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.695	-0.845	29.197	-11.106	-11.106	0.000	0.000	0.000	0.000
346	A	346	THR	0	-0.017	-0.029	31.775	0.279	0.279	0.000	0.000	0.000	0.000
347	A	347	THR	0	0.020	0.011	32.883	-0.293	-0.293	0.000	0.000	0.000	0.000
348	A	348	PRO	0	-0.005	-0.002	34.371	0.198	0.198	0.000	0.000	0.000	0.000
349	A	349	ASP	-1	-0.872	-0.923	37.342	-8.389	-8.389	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.934	-0.971	39.669	-7.214	-7.214	0.000	0.000	0.000	0.000
351	A	351	VAL	0	-0.024	-0.021	38.896	0.134	0.134	0.000	0.000	0.000	0.000
352	A	352	THR	0	-0.040	-0.041	42.232	0.046	0.046	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.670	-0.788	37.435	-8.657	-8.657	0.000	0.000	0.000	0.000
354	A	354	CYS	0	-0.052	-0.003	38.813	-0.100	-0.100	0.000	0.000	0.000	0.000
355	A	355	VAL	0	0.034	0.029	41.724	0.124	0.124	0.000	0.000	0.000	0.000
356	A	356	ALA	0	0.034	0.017	44.895	-0.089	-0.089	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.771	-0.865	46.477	-6.441	-6.441	0.000	0.000	0.000	0.000
358	A	358	SER	0	0.035	0.000	48.084	-0.017	-0.017	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.045	-0.027	49.797	0.072	0.072	0.000	0.000	0.000	0.000
360	A	360	GLY	0	0.030	0.010	49.869	0.071	0.071	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.014	-0.020	46.147	-0.068	-0.068	0.000	0.000	0.000	0.000
362	A	362	HIS	0	-0.024	-0.008	49.271	0.048	0.048	0.000	0.000	0.000	0.000
363	A	363	GLN	0	-0.019	-0.009	49.015	0.073	0.073	0.000	0.000	0.000	0.000
364	A	364	VAL	0	0.016	0.012	44.193	-0.056	-0.056	0.000	0.000	0.000	0.000
365	A	365	SER	0	0.025	0.020	45.169	-0.119	-0.119	0.000	0.000	0.000	0.000
366	A	366	ARG	1	0.877	0.946	46.150	6.632	6.632	0.000	0.000	0.000	0.000
367	A	367	HIS	0	0.058	0.039	43.771	0.001	0.001	0.000	0.000	0.000	0.000
368	A	368	TYR	0	0.006	-0.006	38.416	-0.204	-0.204	0.000	0.000	0.000	0.000
369	A	369	THR	0	-0.036	-0.042	37.344	0.107	0.107	0.000	0.000	0.000	0.000
370	A	370	SER	0	-0.070	-0.050	35.085	-0.285	-0.285	0.000	0.000	0.000	0.000
371	A	371	LEU	0	0.031	0.025	31.782	0.142	0.142	0.000	0.000	0.000	0.000
372	A	372	CYS	0	-0.069	-0.060	31.042	-0.205	-0.205	0.000	0.000	0.000	0.000
373	A	373	ASP	-1	-0.865	-0.916	32.150	-9.630	-9.630	0.000	0.000	0.000	0.000
374	A	374	PRO	0	-0.044	0.005	34.111	-0.111	-0.111	0.000	0.000	0.000	0.000
375	A	375	ARG	1	0.820	0.887	33.105	9.009	9.009	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.018	-0.022	35.760	0.275	0.275	0.000	0.000	0.000	0.000
377	A	377	ASN	0	0.049	0.038	37.131	-0.198	-0.198	0.000	0.000	0.000	0.000
378	A	378	PRO	0	0.064	0.022	38.513	-0.037	-0.037	0.000	0.000	0.000	0.000
379	A	379	TRP	0	0.069	0.030	39.603	-0.092	-0.092	0.000	0.000	0.000	0.000
380	A	380	GLN	0	-0.021	-0.011	40.909	-0.077	-0.077	0.000	0.000	0.000	0.000
381	A	381	ALA	0	0.020	0.003	36.428	-0.052	-0.052	0.000	0.000	0.000	0.000
382	A	382	LEU	0	0.000	-0.002	38.405	-0.086	-0.086	0.000	0.000	0.000	0.000
383	A	383	SER	0	-0.046	-0.041	40.527	0.088	0.088	0.000	0.000	0.000	0.000
384	A	384	ALA	0	-0.020	-0.005	37.838	0.045	0.045	0.000	0.000	0.000	0.000
385	A	385	VAL	0	-0.024	-0.023	35.637	-0.104	-0.104	0.000	0.000	0.000	0.000
386	A	386	MET	0	-0.033	-0.018	38.260	-0.036	-0.036	0.000	0.000	0.000	0.000
387	A	387	ALA	0	-0.024	0.000	40.385	0.126	0.126	0.000	0.000	0.000	0.000
388	A	388	TRP	0	-0.064	-0.026	33.296	-0.078	-0.078	0.000	0.000	0.000	0.000
389	A	389	SER	-1	-0.910	-0.928	39.530	-7.583	-7.583	0.000	0.000	0.000	0.000

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