FMO DATABASE

FMODB ID: 397YL

Calculation Name: 4P6Z-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P6Z

Chain ID: M

ChEMBL ID:

UniProt ID: Q10567

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	415
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7018713.566866
FMO2-HF: Nuclear repulsion	6851885.203284
FMO2-HF: Total energy	-166828.363582
FMO2-MP2: Total energy	-167316.42764

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(M:2:SER)

Summations of interaction energy for fragment #1(M: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.
-27.218	-19.905	10.17	-7.394	-10.091	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.005

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	M	4	SER	0	0.035	0.003	3.818	0.313	1.747	-0.013	-0.666	-0.756	0.002
4	M	5	ALA	0	-0.012	-0.002	6.323	0.288	0.288	0.000	0.000	0.000	0.000
5	M	6	VAL	0	0.012	0.011	8.072	-0.241	-0.241	0.000	0.000	0.000	0.000
6	M	7	TYR	0	-0.010	-0.018	10.424	0.162	0.162	0.000	0.000	0.000	0.000
7	M	8	VAL	0	0.046	0.025	13.926	-0.020	-0.020	0.000	0.000	0.000	0.000
8	M	9	LEU	0	-0.009	-0.001	16.018	0.026	0.026	0.000	0.000	0.000	0.000
9	M	10	ASP	-1	-0.686	-0.842	18.888	-0.139	-0.139	0.000	0.000	0.000	0.000
10	M	11	LEU	0	0.001	-0.013	21.772	0.004	0.004	0.000	0.000	0.000	0.000
11	M	12	LYS	1	0.835	0.912	23.892	0.125	0.125	0.000	0.000	0.000	0.000
12	M	13	GLY	0	0.012	0.005	20.402	0.011	0.011	0.000	0.000	0.000	0.000
13	M	14	LYS	1	0.916	0.974	20.238	0.122	0.122	0.000	0.000	0.000	0.000
14	M	15	VAL	0	-0.010	-0.023	17.916	-0.013	-0.013	0.000	0.000	0.000	0.000
15	M	16	LEU	0	-0.076	-0.015	19.993	0.022	0.022	0.000	0.000	0.000	0.000
16	M	17	ILE	0	0.010	0.005	17.167	0.009	0.009	0.000	0.000	0.000	0.000
17	M	18	CYS	0	-0.045	-0.019	14.932	-0.018	-0.018	0.000	0.000	0.000	0.000
18	M	19	ARG	1	0.892	0.929	11.289	0.654	0.654	0.000	0.000	0.000	0.000
19	M	20	ASN	0	0.020	-0.007	11.110	-0.171	-0.171	0.000	0.000	0.000	0.000
20	M	21	TYR	0	-0.053	-0.053	6.934	-0.051	-0.051	0.000	0.000	0.000	0.000
21	M	22	ARG	1	0.762	0.881	3.736	-1.991	-1.511	0.017	-0.177	-0.320	0.001
22	M	23	GLY	0	0.019	0.023	8.440	0.080	0.080	0.000	0.000	0.000	0.000
23	M	24	ASP	-1	-0.809	-0.885	7.461	1.040	1.040	0.000	0.000	0.000	0.000
24	M	25	VAL	0	-0.070	-0.056	8.617	0.047	0.047	0.000	0.000	0.000	0.000
25	M	26	ASP	-1	-0.885	-0.921	11.437	-0.068	-0.068	0.000	0.000	0.000	0.000
26	M	27	MET	0	0.024	-0.001	13.476	-0.039	-0.039	0.000	0.000	0.000	0.000
27	M	28	SER	0	0.049	0.027	15.260	-0.017	-0.017	0.000	0.000	0.000	0.000
28	M	29	GLU	-1	-0.835	-0.908	14.377	0.017	0.017	0.000	0.000	0.000	0.000
29	M	30	VAL	0	-0.048	-0.020	14.700	0.018	0.018	0.000	0.000	0.000	0.000
30	M	31	GLU	-1	-0.939	-0.974	16.223	-0.086	-0.086	0.000	0.000	0.000	0.000
31	M	32	HIS	1	0.847	0.917	17.678	0.039	0.039	0.000	0.000	0.000	0.000
32	M	33	PHE	0	-0.010	0.000	14.243	0.011	0.011	0.000	0.000	0.000	0.000
33	M	34	MET	0	0.040	0.016	17.301	0.023	0.023	0.000	0.000	0.000	0.000
34	M	35	PRO	0	-0.013	-0.002	20.465	0.013	0.013	0.000	0.000	0.000	0.000
35	M	36	ILE	0	0.031	0.025	17.497	0.014	0.014	0.000	0.000	0.000	0.000
36	M	37	LEU	0	-0.031	-0.012	17.855	0.016	0.016	0.000	0.000	0.000	0.000
37	M	38	MET	0	0.002	-0.014	19.778	0.009	0.009	0.000	0.000	0.000	0.000
38	M	39	GLU	-1	-0.864	-0.900	22.688	0.072	0.072	0.000	0.000	0.000	0.000
39	M	40	LYS	1	0.748	0.835	19.272	-0.091	-0.091	0.000	0.000	0.000	0.000
40	M	41	GLU	-1	-0.971	-0.983	22.199	0.005	0.005	0.000	0.000	0.000	0.000
41	M	42	GLU	-1	-0.940	-0.959	23.713	0.021	0.021	0.000	0.000	0.000	0.000
42	M	43	GLU	-1	-0.916	-0.945	23.877	0.101	0.101	0.000	0.000	0.000	0.000
43	M	44	GLY	0	-0.021	-0.002	25.373	0.007	0.007	0.000	0.000	0.000	0.000
44	M	45	MET	0	-0.109	-0.056	20.825	0.018	0.018	0.000	0.000	0.000	0.000
45	M	46	LEU	0	0.009	0.015	19.381	0.011	0.011	0.000	0.000	0.000	0.000
46	M	47	SER	0	0.011	-0.010	14.715	0.035	0.035	0.000	0.000	0.000	0.000
47	M	48	PRO	0	0.023	0.013	12.301	-0.026	-0.026	0.000	0.000	0.000	0.000
48	M	49	ILE	0	-0.048	-0.034	9.239	-0.019	-0.019	0.000	0.000	0.000	0.000
49	M	50	LEU	0	0.034	0.045	11.846	0.028	0.028	0.000	0.000	0.000	0.000
50	M	51	ALA	0	-0.003	-0.027	12.199	0.014	0.014	0.000	0.000	0.000	0.000
51	M	52	HIS	0	0.018	0.002	14.078	-0.015	-0.015	0.000	0.000	0.000	0.000
52	M	53	GLY	0	0.030	0.018	15.476	-0.006	-0.006	0.000	0.000	0.000	0.000
53	M	54	GLY	0	-0.045	-0.030	13.097	0.045	0.045	0.000	0.000	0.000	0.000
54	M	55	VAL	0	-0.024	-0.013	10.592	0.066	0.066	0.000	0.000	0.000	0.000
55	M	56	ARG	1	0.925	0.970	8.237	-0.498	-0.498	0.000	0.000	0.000	0.000
56	M	57	PHE	0	0.034	0.004	8.775	-0.228	-0.228	0.000	0.000	0.000	0.000
57	M	58	MET	0	-0.052	-0.012	4.250	0.184	0.281	-0.001	-0.010	-0.086	0.000
58	M	59	TRP	0	-0.001	-0.012	8.995	-0.211	-0.211	0.000	0.000	0.000	0.000
59	M	60	ILE	0	-0.003	0.007	12.055	0.081	0.081	0.000	0.000	0.000	0.000
60	M	61	LYS	1	0.921	0.955	14.433	0.061	0.061	0.000	0.000	0.000	0.000
61	M	62	HIS	0	0.035	0.021	17.979	0.015	0.015	0.000	0.000	0.000	0.000
62	M	63	ASN	0	0.008	0.003	19.904	0.001	0.001	0.000	0.000	0.000	0.000
63	M	64	ASN	0	-0.006	-0.015	23.192	0.000	0.000	0.000	0.000	0.000	0.000
64	M	65	LEU	0	0.008	0.014	19.263	-0.004	-0.004	0.000	0.000	0.000	0.000
65	M	66	TYR	0	0.014	0.005	16.396	0.023	0.023	0.000	0.000	0.000	0.000
66	M	67	LEU	0	-0.005	0.008	12.801	-0.037	-0.037	0.000	0.000	0.000	0.000
67	M	68	VAL	0	0.012	0.002	11.285	0.030	0.030	0.000	0.000	0.000	0.000
68	M	69	ALA	0	0.021	0.015	6.238	-0.157	-0.157	0.000	0.000	0.000	0.000
69	M	70	THR	0	0.042	0.029	7.782	0.117	0.117	0.000	0.000	0.000	0.000
70	M	71	SER	0	-0.004	-0.025	3.295	-0.149	0.329	0.012	-0.272	-0.219	0.001
71	M	72	LYS	1	0.970	1.003	6.159	0.132	0.132	0.000	0.000	0.000	0.000
72	M	73	LYS	1	0.827	0.907	4.189	-1.295	-1.146	-0.001	-0.010	-0.138	0.000
73	M	74	ASN	0	-0.008	0.002	5.960	-0.460	-0.460	0.000	0.000	0.000	0.000
74	M	75	ALA	0	-0.016	-0.005	2.178	-0.113	0.506	1.341	-0.753	-1.207	0.000
75	M	76	CYS	0	0.010	0.002	1.970	-8.286	-9.601	6.988	-2.579	-3.094	0.025
76	M	77	VAL	0	0.064	0.021	3.655	-2.228	-2.021	0.010	0.162	-0.380	0.001
77	M	78	SER	0	0.016	0.010	5.694	-0.511	-0.511	0.000	0.000	0.000	0.000
78	M	79	LEU	0	0.022	0.004	2.717	-1.358	-0.560	0.226	-0.335	-0.688	-0.001
79	M	80	VAL	0	0.020	0.006	2.758	-1.507	-1.140	0.704	-0.295	-0.776	-0.002
80	M	81	PHE	0	0.007	-0.003	5.262	-0.250	-0.244	-0.001	-0.002	-0.002	0.000
81	M	82	SER	0	-0.037	-0.013	8.790	-0.117	-0.117	0.000	0.000	0.000	0.000
82	M	83	PHE	0	0.039	0.007	6.675	-0.135	-0.135	0.000	0.000	0.000	0.000
83	M	84	LEU	0	0.022	0.020	8.377	0.033	0.033	0.000	0.000	0.000	0.000
84	M	85	TYR	0	0.026	-0.004	10.449	0.052	0.052	0.000	0.000	0.000	0.000
85	M	86	LYS	1	0.844	0.942	11.456	0.485	0.485	0.000	0.000	0.000	0.000
86	M	87	VAL	0	0.019	0.011	10.967	0.042	0.042	0.000	0.000	0.000	0.000
87	M	88	VAL	0	-0.004	-0.002	13.633	0.064	0.064	0.000	0.000	0.000	0.000
88	M	89	GLN	0	-0.032	-0.001	16.243	0.018	0.018	0.000	0.000	0.000	0.000
89	M	90	VAL	0	0.013	-0.007	15.679	0.036	0.036	0.000	0.000	0.000	0.000
90	M	91	PHE	0	0.029	-0.003	15.664	0.027	0.027	0.000	0.000	0.000	0.000
91	M	92	SER	0	-0.042	-0.033	19.474	0.039	0.039	0.000	0.000	0.000	0.000
92	M	93	GLU	-1	-0.888	-0.887	21.247	-0.239	-0.239	0.000	0.000	0.000	0.000
93	M	94	TYR	0	-0.095	-0.050	20.668	0.001	0.001	0.000	0.000	0.000	0.000
94	M	95	PHE	0	-0.023	-0.025	20.684	0.018	0.018	0.000	0.000	0.000	0.000
95	M	96	LYS	1	0.917	0.960	24.879	0.134	0.134	0.000	0.000	0.000	0.000
96	M	97	GLU	-1	-0.883	-0.927	26.180	-0.128	-0.128	0.000	0.000	0.000	0.000
97	M	98	LEU	0	-0.010	0.016	18.624	-0.009	-0.009	0.000	0.000	0.000	0.000
98	M	99	GLU	-1	-0.885	-0.962	23.299	-0.138	-0.138	0.000	0.000	0.000	0.000
99	M	100	GLU	-1	-0.820	-0.920	23.913	-0.161	-0.161	0.000	0.000	0.000	0.000
100	M	101	GLU	-1	-0.926	-0.962	24.904	-0.136	-0.136	0.000	0.000	0.000	0.000
101	M	102	SER	0	0.008	0.000	24.460	0.001	0.001	0.000	0.000	0.000	0.000
102	M	103	ILE	0	-0.043	-0.025	19.658	-0.014	-0.014	0.000	0.000	0.000	0.000
103	M	104	ARG	1	0.790	0.872	23.024	0.153	0.153	0.000	0.000	0.000	0.000
104	M	105	ASP	-1	-0.889	-0.946	25.815	-0.154	-0.154	0.000	0.000	0.000	0.000
105	M	106	ASN	0	-0.086	-0.041	24.135	0.006	0.006	0.000	0.000	0.000	0.000
106	M	107	PHE	0	0.011	-0.006	22.139	-0.024	-0.024	0.000	0.000	0.000	0.000
107	M	108	VAL	0	-0.010	0.004	21.394	-0.026	-0.026	0.000	0.000	0.000	0.000
108	M	109	ILE	0	0.078	0.043	21.399	-0.026	-0.026	0.000	0.000	0.000	0.000
109	M	110	ILE	0	-0.014	0.000	17.979	-0.039	-0.039	0.000	0.000	0.000	0.000
110	M	111	TYR	0	-0.024	-0.018	17.180	-0.065	-0.065	0.000	0.000	0.000	0.000
111	M	112	GLU	-1	-0.916	-0.958	16.755	-0.341	-0.341	0.000	0.000	0.000	0.000
112	M	113	LEU	0	0.008	-0.004	16.736	-0.055	-0.055	0.000	0.000	0.000	0.000
113	M	114	LEU	0	-0.067	-0.034	12.514	-0.098	-0.098	0.000	0.000	0.000	0.000
114	M	115	ASP	-1	-0.858	-0.896	12.065	-0.677	-0.677	0.000	0.000	0.000	0.000
115	M	116	GLU	-1	-0.790	-0.850	13.251	-0.571	-0.571	0.000	0.000	0.000	0.000
116	M	117	LEU	0	-0.030	-0.002	11.433	-0.066	-0.066	0.000	0.000	0.000	0.000
117	M	118	MET	0	-0.083	-0.032	4.761	-0.540	-0.473	-0.001	-0.004	-0.062	0.000
118	M	119	ASP	-1	-0.818	-0.906	7.594	-0.544	-0.544	0.000	0.000	0.000	0.000
119	M	120	PHE	0	-0.011	-0.003	6.562	-0.165	-0.165	0.000	0.000	0.000	0.000
120	M	121	GLY	0	0.048	0.006	2.710	0.984	1.541	0.207	-0.316	-0.448	0.001
121	M	122	TYR	0	-0.119	-0.064	2.551	-9.911	-6.542	0.682	-2.137	-1.915	-0.029
122	M	123	PRO	0	-0.019	-0.003	4.828	0.831	0.831	0.000	0.000	0.000	0.000
123	M	124	GLN	0	-0.028	-0.024	7.778	0.267	0.267	0.000	0.000	0.000	0.000
124	M	125	THR	0	-0.006	0.010	11.016	0.075	0.075	0.000	0.000	0.000	0.000
125	M	126	THR	0	-0.014	-0.024	11.250	-0.012	-0.012	0.000	0.000	0.000	0.000
126	M	127	ASP	-1	-0.942	-0.968	14.662	-0.362	-0.362	0.000	0.000	0.000	0.000
127	M	128	SER	0	0.029	-0.014	18.276	0.001	0.001	0.000	0.000	0.000	0.000
128	M	129	LYS	1	0.859	0.913	20.295	0.220	0.220	0.000	0.000	0.000	0.000
129	M	130	ILE	0	-0.033	-0.015	20.560	0.020	0.020	0.000	0.000	0.000	0.000
130	M	131	LEU	0	0.034	0.005	16.397	0.007	0.007	0.000	0.000	0.000	0.000
131	M	132	GLN	0	-0.045	-0.019	20.496	0.026	0.026	0.000	0.000	0.000	0.000
132	M	133	GLU	-1	-0.893	-0.897	23.718	-0.208	-0.208	0.000	0.000	0.000	0.000
133	M	134	TYR	0	-0.147	-0.121	17.649	0.035	0.035	0.000	0.000	0.000	0.000
134	M	135	ILE	0	-0.008	0.026	19.143	0.000	0.000	0.000	0.000	0.000	0.000
135	M	136	THR	0	0.027	0.026	22.664	0.001	0.001	0.000	0.000	0.000	0.000
136	M	137	GLN	0	0.006	-0.010	26.046	-0.001	-0.001	0.000	0.000	0.000	0.000
137	M	138	GLU	-1	-1.011	-0.989	27.853	-0.127	-0.127	0.000	0.000	0.000	0.000
138	M	146	ALA	0	-0.025	-0.022	28.155	0.001	0.001	0.000	0.000	0.000	0.000
139	M	147	PRO	0	0.047	0.036	25.573	0.011	0.011	0.000	0.000	0.000	0.000
140	M	148	ARG	1	0.920	0.948	25.681	0.170	0.170	0.000	0.000	0.000	0.000
141	M	149	PRO	0	0.029	0.023	21.404	0.004	0.004	0.000	0.000	0.000	0.000
142	M	150	PRO	0	0.048	0.026	22.168	0.019	0.019	0.000	0.000	0.000	0.000
143	M	151	ALA	0	0.019	0.003	22.651	-0.019	-0.019	0.000	0.000	0.000	0.000
144	M	152	THR	0	-0.049	-0.052	22.366	-0.008	-0.008	0.000	0.000	0.000	0.000
145	M	153	VAL	0	0.028	0.030	17.202	-0.005	-0.005	0.000	0.000	0.000	0.000
146	M	154	THR	0	-0.026	-0.011	18.258	-0.034	-0.034	0.000	0.000	0.000	0.000
147	M	155	ASN	0	-0.045	-0.004	20.082	0.029	0.029	0.000	0.000	0.000	0.000
148	M	156	ALA	0	0.003	-0.013	21.281	-0.016	-0.016	0.000	0.000	0.000	0.000
149	M	157	VAL	0	-0.085	-0.048	22.334	0.002	0.002	0.000	0.000	0.000	0.000
150	M	158	SER	0	0.074	0.042	18.730	0.015	0.015	0.000	0.000	0.000	0.000
151	M	159	TRP	0	-0.003	-0.011	20.503	-0.018	-0.018	0.000	0.000	0.000	0.000
152	M	160	ARG	1	0.745	0.842	22.384	0.156	0.156	0.000	0.000	0.000	0.000
153	M	161	SER	0	0.035	0.001	26.000	-0.004	-0.004	0.000	0.000	0.000	0.000
154	M	162	GLU	-1	-0.950	-0.985	27.442	-0.138	-0.138	0.000	0.000	0.000	0.000
155	M	163	GLY	0	-0.016	-0.013	30.818	-0.003	-0.003	0.000	0.000	0.000	0.000
156	M	164	ILE	0	-0.014	0.014	29.463	0.008	0.008	0.000	0.000	0.000	0.000
157	M	165	LYS	1	0.934	0.948	33.902	0.104	0.104	0.000	0.000	0.000	0.000
158	M	166	TYR	0	-0.021	-0.028	32.678	0.003	0.003	0.000	0.000	0.000	0.000
159	M	167	ARG	1	0.931	0.952	39.045	0.080	0.080	0.000	0.000	0.000	0.000
160	M	168	LYS	1	0.825	0.900	41.690	0.071	0.071	0.000	0.000	0.000	0.000
161	M	169	ASN	0	0.024	0.035	39.316	-0.008	-0.008	0.000	0.000	0.000	0.000
162	M	170	GLU	-1	-0.805	-0.893	38.471	-0.064	-0.064	0.000	0.000	0.000	0.000
163	M	171	VAL	0	0.018	0.013	34.177	-0.006	-0.006	0.000	0.000	0.000	0.000
164	M	172	PHE	0	0.002	0.007	35.157	0.007	0.007	0.000	0.000	0.000	0.000
165	M	173	LEU	0	-0.009	-0.003	33.494	-0.005	-0.005	0.000	0.000	0.000	0.000
166	M	174	ASP	-1	-0.764	-0.861	32.642	-0.064	-0.064	0.000	0.000	0.000	0.000
167	M	175	VAL	0	-0.041	-0.021	32.407	-0.002	-0.002	0.000	0.000	0.000	0.000
168	M	176	ILE	0	0.019	0.002	31.171	0.004	0.004	0.000	0.000	0.000	0.000
169	M	177	GLU	-1	-0.767	-0.888	31.543	-0.017	-0.017	0.000	0.000	0.000	0.000
170	M	178	ALA	0	0.047	0.024	30.255	-0.001	-0.001	0.000	0.000	0.000	0.000
171	M	179	VAL	0	-0.028	-0.024	32.363	0.006	0.006	0.000	0.000	0.000	0.000
172	M	180	ASN	0	-0.002	0.003	28.179	-0.008	-0.008	0.000	0.000	0.000	0.000
173	M	181	LEU	0	-0.050	-0.050	32.642	0.002	0.002	0.000	0.000	0.000	0.000
174	M	182	LEU	0	0.006	0.013	32.149	0.000	0.000	0.000	0.000	0.000	0.000
175	M	183	VAL	0	0.005	0.007	35.533	0.003	0.003	0.000	0.000	0.000	0.000
176	M	184	SER	0	0.009	-0.019	39.003	-0.001	-0.001	0.000	0.000	0.000	0.000
177	M	185	ALA	0	0.038	0.010	40.074	-0.003	-0.003	0.000	0.000	0.000	0.000
178	M	186	ASN	0	-0.028	-0.015	42.270	-0.001	-0.001	0.000	0.000	0.000	0.000
179	M	187	GLY	0	0.061	0.044	43.541	-0.002	-0.002	0.000	0.000	0.000	0.000
180	M	188	ASN	0	-0.019	0.008	41.946	-0.002	-0.002	0.000	0.000	0.000	0.000
181	M	189	VAL	0	-0.004	-0.021	38.482	0.002	0.002	0.000	0.000	0.000	0.000
182	M	190	LEU	0	-0.047	-0.009	36.035	0.002	0.002	0.000	0.000	0.000	0.000
183	M	191	ARG	1	0.855	0.888	28.900	-0.045	-0.045	0.000	0.000	0.000	0.000
184	M	192	SER	0	0.004	-0.009	34.863	-0.006	-0.006	0.000	0.000	0.000	0.000
185	M	193	GLU	-1	-0.805	-0.854	28.689	0.041	0.041	0.000	0.000	0.000	0.000
186	M	194	ILE	0	-0.022	-0.008	32.938	-0.005	-0.005	0.000	0.000	0.000	0.000
187	M	195	VAL	0	0.033	0.012	26.489	0.004	0.004	0.000	0.000	0.000	0.000
188	M	196	GLY	0	-0.009	-0.012	29.224	-0.005	-0.005	0.000	0.000	0.000	0.000
189	M	197	SER	0	-0.006	-0.034	26.488	-0.005	-0.005	0.000	0.000	0.000	0.000
190	M	198	ILE	0	-0.046	-0.025	28.205	0.003	0.003	0.000	0.000	0.000	0.000
191	M	199	LYS	1	0.887	0.929	25.437	0.087	0.087	0.000	0.000	0.000	0.000
192	M	200	MET	0	-0.012	-0.003	28.868	0.009	0.009	0.000	0.000	0.000	0.000
193	M	201	ARG	1	0.896	0.939	29.734	0.097	0.097	0.000	0.000	0.000	0.000
194	M	202	VAL	0	-0.032	-0.028	30.695	0.010	0.010	0.000	0.000	0.000	0.000
195	M	203	PHE	0	0.024	0.026	32.477	-0.007	-0.007	0.000	0.000	0.000	0.000
196	M	204	LEU	0	0.020	0.009	34.331	0.009	0.009	0.000	0.000	0.000	0.000
197	M	205	SER	0	0.033	0.013	34.802	-0.008	-0.008	0.000	0.000	0.000	0.000
198	M	206	GLY	0	-0.012	0.014	35.293	0.005	0.005	0.000	0.000	0.000	0.000
199	M	207	MET	0	-0.011	-0.002	28.048	-0.007	-0.007	0.000	0.000	0.000	0.000
200	M	208	PRO	0	-0.007	0.021	32.510	0.004	0.004	0.000	0.000	0.000	0.000
201	M	209	GLU	-1	-0.741	-0.833	31.122	-0.100	-0.100	0.000	0.000	0.000	0.000
202	M	210	LEU	0	-0.003	-0.008	32.078	0.008	0.008	0.000	0.000	0.000	0.000
203	M	211	ARG	1	0.925	0.958	32.531	0.056	0.056	0.000	0.000	0.000	0.000
204	M	212	LEU	0	0.020	0.014	31.709	0.003	0.003	0.000	0.000	0.000	0.000
205	M	213	GLY	0	-0.007	0.004	34.571	0.004	0.004	0.000	0.000	0.000	0.000
206	M	214	LEU	0	0.038	0.019	32.530	0.000	0.000	0.000	0.000	0.000	0.000
207	M	215	ASN	0	-0.042	-0.024	37.099	0.000	0.000	0.000	0.000	0.000	0.000
208	M	216	ASP	-1	-0.725	-0.849	34.280	-0.002	-0.002	0.000	0.000	0.000	0.000
209	M	217	LYS	1	0.843	0.897	36.522	-0.015	-0.015	0.000	0.000	0.000	0.000
210	M	218	VAL	0	0.048	0.034	33.614	0.000	0.000	0.000	0.000	0.000	0.000
211	M	219	LEU	0	0.019	0.019	36.165	0.000	0.000	0.000	0.000	0.000	0.000
212	M	220	PHE	0	-0.046	-0.031	37.713	-0.002	-0.002	0.000	0.000	0.000	0.000
213	M	221	ASP	-1	-0.843	-0.908	39.919	0.009	0.009	0.000	0.000	0.000	0.000
214	M	222	ASN	0	-0.018	0.007	36.741	0.003	0.003	0.000	0.000	0.000	0.000
215	M	223	THR	0	-0.052	-0.042	40.752	-0.003	-0.003	0.000	0.000	0.000	0.000
216	M	224	GLY	0	0.030	0.031	43.306	-0.001	-0.001	0.000	0.000	0.000	0.000
217	M	225	ARG	1	0.817	0.890	40.991	0.013	0.013	0.000	0.000	0.000	0.000
218	M	226	GLY	0	0.096	0.066	44.358	-0.001	-0.001	0.000	0.000	0.000	0.000
219	M	227	LYS	1	0.927	0.974	45.382	0.004	0.004	0.000	0.000	0.000	0.000
220	M	228	SER	0	-0.103	-0.062	45.628	-0.001	-0.001	0.000	0.000	0.000	0.000
221	M	229	LYS	1	0.894	0.948	42.938	0.014	0.014	0.000	0.000	0.000	0.000
222	M	230	SER	0	-0.015	-0.011	40.036	-0.002	-0.002	0.000	0.000	0.000	0.000
223	M	231	VAL	0	-0.001	0.005	35.846	0.001	0.001	0.000	0.000	0.000	0.000
224	M	232	GLU	-1	-0.833	-0.914	35.449	0.017	0.017	0.000	0.000	0.000	0.000
225	M	233	LEU	0	-0.062	-0.029	30.780	0.002	0.002	0.000	0.000	0.000	0.000
226	M	234	GLU	-1	-0.864	-0.922	29.892	0.041	0.041	0.000	0.000	0.000	0.000
227	M	235	ASP	-1	-0.878	-0.930	23.677	0.055	0.055	0.000	0.000	0.000	0.000
228	M	236	VAL	0	-0.032	-0.023	25.719	-0.009	-0.009	0.000	0.000	0.000	0.000
229	M	237	LYS	1	0.839	0.924	19.683	-0.031	-0.031	0.000	0.000	0.000	0.000
230	M	238	PHE	0	0.012	-0.016	22.027	-0.007	-0.007	0.000	0.000	0.000	0.000
231	M	239	HIS	0	0.078	0.047	20.839	0.000	0.000	0.000	0.000	0.000	0.000
232	M	240	GLN	0	0.039	0.017	17.241	0.016	0.016	0.000	0.000	0.000	0.000
233	M	241	CYS	0	-0.065	-0.026	20.147	0.017	0.017	0.000	0.000	0.000	0.000
234	M	242	VAL	0	-0.059	-0.030	23.615	0.014	0.014	0.000	0.000	0.000	0.000
235	M	243	ARG	1	0.800	0.862	23.550	0.099	0.099	0.000	0.000	0.000	0.000
236	M	244	LEU	0	0.066	0.020	19.817	0.015	0.015	0.000	0.000	0.000	0.000
237	M	245	SER	0	0.028	0.019	24.245	0.010	0.010	0.000	0.000	0.000	0.000
238	M	246	ARG	1	0.951	0.965	25.854	0.059	0.059	0.000	0.000	0.000	0.000
239	M	247	PHE	0	-0.002	0.005	27.079	0.005	0.005	0.000	0.000	0.000	0.000
240	M	248	GLU	-1	-0.914	-0.956	25.295	0.028	0.028	0.000	0.000	0.000	0.000
241	M	249	ASN	0	-0.075	-0.020	28.243	0.010	0.010	0.000	0.000	0.000	0.000
242	M	250	ASP	-1	-0.898	-0.939	31.449	-0.024	-0.024	0.000	0.000	0.000	0.000
243	M	251	ARG	1	0.841	0.889	30.173	-0.005	-0.005	0.000	0.000	0.000	0.000
244	M	252	THR	0	-0.061	-0.041	31.784	-0.005	-0.005	0.000	0.000	0.000	0.000
245	M	253	ILE	0	-0.014	-0.009	28.911	-0.005	-0.005	0.000	0.000	0.000	0.000
246	M	254	SER	0	-0.064	-0.061	29.489	0.002	0.002	0.000	0.000	0.000	0.000
247	M	255	PHE	0	0.065	0.017	27.329	-0.002	-0.002	0.000	0.000	0.000	0.000
248	M	256	ILE	0	0.053	0.041	27.658	0.007	0.007	0.000	0.000	0.000	0.000
249	M	257	PRO	0	-0.040	0.013	27.092	-0.014	-0.014	0.000	0.000	0.000	0.000
250	M	258	PRO	0	0.088	0.049	24.186	0.000	0.000	0.000	0.000	0.000	0.000
251	M	259	ASP	-1	-0.784	-0.872	26.570	-0.125	-0.125	0.000	0.000	0.000	0.000
252	M	260	GLY	0	0.054	0.039	27.730	-0.013	-0.013	0.000	0.000	0.000	0.000
253	M	261	GLU	-1	-0.883	-0.929	27.761	-0.112	-0.112	0.000	0.000	0.000	0.000
254	M	262	PHE	0	0.021	-0.001	24.124	-0.017	-0.017	0.000	0.000	0.000	0.000
255	M	263	GLU	-1	-0.765	-0.842	23.372	-0.079	-0.079	0.000	0.000	0.000	0.000
256	M	264	LEU	0	-0.038	-0.011	23.923	-0.009	-0.009	0.000	0.000	0.000	0.000
257	M	265	MET	0	0.019	0.005	24.907	-0.002	-0.002	0.000	0.000	0.000	0.000
258	M	266	SER	0	0.035	0.033	23.122	0.005	0.005	0.000	0.000	0.000	0.000
259	M	267	TYR	0	-0.058	-0.047	25.896	0.004	0.004	0.000	0.000	0.000	0.000
260	M	268	ARG	1	0.973	1.013	24.631	-0.055	-0.055	0.000	0.000	0.000	0.000
261	M	269	LEU	0	-0.023	-0.015	29.158	0.003	0.003	0.000	0.000	0.000	0.000
262	M	270	ASN	0	0.015	0.009	32.590	0.000	0.000	0.000	0.000	0.000	0.000
263	M	271	THR	0	-0.015	-0.012	35.053	-0.005	-0.005	0.000	0.000	0.000	0.000
264	M	272	HIS	0	0.045	0.022	38.219	0.004	0.004	0.000	0.000	0.000	0.000
265	M	273	VAL	0	-0.063	-0.025	41.436	-0.001	-0.001	0.000	0.000	0.000	0.000
266	M	274	LYS	1	0.940	0.971	42.148	-0.005	-0.005	0.000	0.000	0.000	0.000
267	M	275	PRO	0	0.040	0.026	40.538	-0.002	-0.002	0.000	0.000	0.000	0.000
268	M	276	LEU	0	0.041	0.025	39.357	-0.001	-0.001	0.000	0.000	0.000	0.000
269	M	277	ILE	0	-0.003	-0.002	41.824	-0.001	-0.001	0.000	0.000	0.000	0.000
270	M	278	TRP	0	-0.031	0.004	42.378	0.001	0.001	0.000	0.000	0.000	0.000
271	M	279	ILE	0	0.019	0.004	42.526	-0.002	-0.002	0.000	0.000	0.000	0.000
272	M	280	GLU	-1	-0.796	-0.897	45.045	0.008	0.008	0.000	0.000	0.000	0.000
273	M	281	SER	0	0.020	-0.017	45.686	-0.002	-0.002	0.000	0.000	0.000	0.000
274	M	282	VAL	0	-0.020	0.007	47.430	0.002	0.002	0.000	0.000	0.000	0.000
275	M	283	ILE	0	-0.001	-0.012	45.442	-0.002	-0.002	0.000	0.000	0.000	0.000
276	M	284	GLU	-1	-0.946	-0.954	50.116	0.007	0.007	0.000	0.000	0.000	0.000
277	M	285	LYS	1	0.904	0.949	48.912	-0.013	-0.013	0.000	0.000	0.000	0.000
278	M	286	HIS	0	-0.022	-0.003	52.385	0.000	0.000	0.000	0.000	0.000	0.000
279	M	287	SER	0	0.065	0.005	52.426	-0.001	-0.001	0.000	0.000	0.000	0.000
280	M	288	HIS	1	0.799	0.904	52.825	-0.010	-0.010	0.000	0.000	0.000	0.000
281	M	289	SER	0	0.012	0.025	54.528	-0.001	-0.001	0.000	0.000	0.000	0.000
282	M	290	ARG	1	0.915	0.961	53.952	-0.004	-0.004	0.000	0.000	0.000	0.000
283	M	291	ILE	0	0.010	0.010	47.784	0.002	0.002	0.000	0.000	0.000	0.000
284	M	292	GLU	-1	-0.770	-0.860	52.089	-0.002	-0.002	0.000	0.000	0.000	0.000
285	M	293	TYR	0	0.019	-0.004	44.644	0.001	0.001	0.000	0.000	0.000	0.000
286	M	294	MET	0	-0.006	0.000	50.610	-0.002	-0.002	0.000	0.000	0.000	0.000
287	M	295	VAL	0	0.007	-0.007	46.573	0.002	0.002	0.000	0.000	0.000	0.000
288	M	296	LYS	1	0.794	0.909	49.944	-0.004	-0.004	0.000	0.000	0.000	0.000
289	M	297	ALA	0	0.033	0.008	46.744	0.001	0.001	0.000	0.000	0.000	0.000
290	M	298	LYS	1	0.845	0.939	48.005	-0.006	-0.006	0.000	0.000	0.000	0.000
291	M	299	SER	0	0.011	0.004	46.615	0.001	0.001	0.000	0.000	0.000	0.000
292	M	300	GLN	0	-0.094	-0.063	45.387	0.001	0.001	0.000	0.000	0.000	0.000
293	M	301	PHE	0	0.034	0.014	44.682	0.001	0.001	0.000	0.000	0.000	0.000
294	M	302	LYS	1	0.949	0.961	47.423	0.008	0.008	0.000	0.000	0.000	0.000
295	M	303	ARG	1	1.022	1.013	49.609	0.009	0.009	0.000	0.000	0.000	0.000
296	M	304	ARG	1	0.912	0.955	51.369	0.012	0.012	0.000	0.000	0.000	0.000
297	M	305	SER	0	0.034	0.029	46.201	-0.001	-0.001	0.000	0.000	0.000	0.000
298	M	306	THR	0	-0.025	-0.031	46.772	0.002	0.002	0.000	0.000	0.000	0.000
299	M	307	ALA	0	0.004	0.018	43.201	-0.002	-0.002	0.000	0.000	0.000	0.000
300	M	308	ASN	0	-0.007	-0.025	42.487	0.003	0.003	0.000	0.000	0.000	0.000
301	M	309	ASN	0	-0.049	-0.030	40.719	0.001	0.001	0.000	0.000	0.000	0.000
302	M	310	VAL	0	0.004	0.003	40.700	-0.001	-0.001	0.000	0.000	0.000	0.000
303	M	311	GLU	-1	-0.835	-0.911	38.750	-0.031	-0.031	0.000	0.000	0.000	0.000
304	M	312	ILE	0	-0.025	-0.032	40.340	0.001	0.001	0.000	0.000	0.000	0.000
305	M	313	HIS	0	0.009	0.008	37.800	0.000	0.000	0.000	0.000	0.000	0.000
306	M	314	ILE	0	-0.011	-0.019	40.054	0.004	0.004	0.000	0.000	0.000	0.000
307	M	315	PRO	0	0.070	0.043	38.387	-0.002	-0.002	0.000	0.000	0.000	0.000
308	M	316	VAL	0	-0.074	-0.027	41.001	0.002	0.002	0.000	0.000	0.000	0.000
309	M	317	PRO	0	-0.025	-0.023	42.598	0.000	0.000	0.000	0.000	0.000	0.000
310	M	318	ASN	0	0.023	-0.003	40.031	-0.004	-0.004	0.000	0.000	0.000	0.000
311	M	319	ASP	-1	-0.881	-0.932	43.044	0.002	0.002	0.000	0.000	0.000	0.000
312	M	320	ALA	0	-0.054	-0.018	46.381	0.000	0.000	0.000	0.000	0.000	0.000
313	M	321	ASP	-1	-0.837	-0.910	48.403	-0.007	-0.007	0.000	0.000	0.000	0.000
314	M	322	SER	0	-0.055	-0.051	50.929	0.000	0.000	0.000	0.000	0.000	0.000
315	M	323	PRO	0	-0.019	0.015	49.900	0.001	0.001	0.000	0.000	0.000	0.000
316	M	324	LYS	1	0.855	0.927	52.291	0.004	0.004	0.000	0.000	0.000	0.000
317	M	325	PHE	0	0.055	0.021	48.454	0.001	0.001	0.000	0.000	0.000	0.000
318	M	326	LYS	1	0.873	0.932	53.631	0.008	0.008	0.000	0.000	0.000	0.000
319	M	327	THR	0	-0.001	-0.011	51.279	0.001	0.001	0.000	0.000	0.000	0.000
320	M	328	THR	0	-0.018	0.000	54.466	0.000	0.000	0.000	0.000	0.000	0.000
321	M	329	VAL	0	0.019	-0.002	51.650	-0.001	-0.001	0.000	0.000	0.000	0.000
322	M	330	GLY	0	0.022	0.023	50.311	0.000	0.000	0.000	0.000	0.000	0.000
323	M	331	SER	0	0.003	0.027	48.363	0.001	0.001	0.000	0.000	0.000	0.000
324	M	332	VAL	0	0.003	-0.011	47.055	0.000	0.000	0.000	0.000	0.000	0.000
325	M	333	LYS	1	0.886	0.967	41.827	0.029	0.029	0.000	0.000	0.000	0.000
326	M	334	TRP	0	0.013	-0.016	44.722	0.000	0.000	0.000	0.000	0.000	0.000
327	M	335	VAL	0	-0.011	0.003	39.267	-0.002	-0.002	0.000	0.000	0.000	0.000
328	M	336	PRO	0	0.034	0.008	41.023	0.002	0.002	0.000	0.000	0.000	0.000
329	M	337	GLU	-1	-0.882	-0.938	37.693	-0.026	-0.026	0.000	0.000	0.000	0.000
330	M	338	ASN	0	-0.061	-0.034	35.632	-0.002	-0.002	0.000	0.000	0.000	0.000
331	M	339	SER	0	-0.013	0.004	37.531	0.004	0.004	0.000	0.000	0.000	0.000
332	M	340	GLU	-1	-0.888	-0.948	37.855	-0.015	-0.015	0.000	0.000	0.000	0.000
333	M	341	ILE	0	-0.041	-0.020	41.411	-0.002	-0.002	0.000	0.000	0.000	0.000
334	M	342	VAL	0	0.005	0.012	40.345	0.001	0.001	0.000	0.000	0.000	0.000
335	M	343	TRP	0	-0.039	-0.036	43.190	-0.001	-0.001	0.000	0.000	0.000	0.000
336	M	344	SER	0	0.005	-0.003	43.548	-0.001	-0.001	0.000	0.000	0.000	0.000
337	M	345	VAL	0	-0.027	-0.017	45.388	0.001	0.001	0.000	0.000	0.000	0.000
338	M	346	LYS	1	0.996	0.997	45.778	0.033	0.033	0.000	0.000	0.000	0.000
339	M	347	SER	0	0.009	0.001	46.268	-0.001	-0.001	0.000	0.000	0.000	0.000
340	M	348	PHE	0	-0.002	-0.010	46.119	0.002	0.002	0.000	0.000	0.000	0.000
341	M	349	PRO	0	0.022	0.020	47.616	0.000	0.000	0.000	0.000	0.000	0.000
342	M	350	GLY	0	0.042	0.033	49.077	0.001	0.001	0.000	0.000	0.000	0.000
343	M	351	GLY	0	-0.056	-0.042	49.875	0.000	0.000	0.000	0.000	0.000	0.000
344	M	352	LYS	1	0.913	0.981	51.390	0.012	0.012	0.000	0.000	0.000	0.000
345	M	353	GLU	-1	-0.803	-0.907	51.379	0.001	0.001	0.000	0.000	0.000	0.000
346	M	354	TYR	0	-0.037	-0.014	50.063	0.000	0.000	0.000	0.000	0.000	0.000
347	M	355	LEU	0	0.033	-0.002	51.914	0.001	0.001	0.000	0.000	0.000	0.000
348	M	356	MET	0	0.004	0.022	48.867	-0.002	-0.002	0.000	0.000	0.000	0.000
349	M	357	ARG	1	0.884	0.924	52.209	0.003	0.003	0.000	0.000	0.000	0.000
350	M	358	ALA	0	0.007	0.000	49.997	-0.002	-0.002	0.000	0.000	0.000	0.000
351	M	359	HIS	0	-0.081	-0.042	52.005	0.001	0.001	0.000	0.000	0.000	0.000
352	M	360	PHE	0	0.037	0.002	47.419	-0.001	-0.001	0.000	0.000	0.000	0.000
353	M	361	GLY	0	0.000	0.018	52.134	0.001	0.001	0.000	0.000	0.000	0.000
354	M	362	LEU	0	-0.002	-0.028	49.588	0.000	0.000	0.000	0.000	0.000	0.000
355	M	363	PRO	0	0.058	0.046	49.427	0.000	0.000	0.000	0.000	0.000	0.000
356	M	364	SER	0	-0.004	-0.005	52.676	0.001	0.001	0.000	0.000	0.000	0.000
357	M	365	VAL	0	-0.010	0.007	51.691	0.002	0.002	0.000	0.000	0.000	0.000
358	M	366	GLU	-1	-0.921	-0.983	49.163	0.012	0.012	0.000	0.000	0.000	0.000
359	M	367	ALA	0	0.074	0.041	44.575	0.000	0.000	0.000	0.000	0.000	0.000
360	M	368	GLU	-1	-0.962	-0.979	44.298	0.012	0.012	0.000	0.000	0.000	0.000
361	M	369	ASP	-1	-0.913	-0.938	39.462	0.019	0.019	0.000	0.000	0.000	0.000
362	M	370	LYS	1	0.851	0.902	40.670	-0.023	-0.023	0.000	0.000	0.000	0.000
363	M	371	GLU	-1	-0.806	-0.885	38.147	0.007	0.007	0.000	0.000	0.000	0.000
364	M	372	GLY	0	0.002	0.013	36.468	0.001	0.001	0.000	0.000	0.000	0.000
365	M	373	LYS	1	0.803	0.893	36.801	-0.028	-0.028	0.000	0.000	0.000	0.000
366	M	374	PRO	0	0.068	0.033	34.757	0.004	0.004	0.000	0.000	0.000	0.000
367	M	375	PRO	0	-0.062	-0.031	34.039	0.001	0.001	0.000	0.000	0.000	0.000
368	M	376	ILE	0	0.021	0.016	37.141	-0.003	-0.003	0.000	0.000	0.000	0.000
369	M	377	SER	0	0.003	0.023	35.082	0.001	0.001	0.000	0.000	0.000	0.000
370	M	378	VAL	0	-0.024	-0.025	37.032	-0.002	-0.002	0.000	0.000	0.000	0.000
371	M	379	LYS	1	0.919	0.977	34.346	0.034	0.034	0.000	0.000	0.000	0.000
372	M	380	PHE	0	-0.033	-0.030	37.354	0.001	0.001	0.000	0.000	0.000	0.000
373	M	381	GLU	-1	-0.852	-0.927	37.532	-0.046	-0.046	0.000	0.000	0.000	0.000
374	M	382	ILE	0	-0.053	-0.018	39.269	0.002	0.002	0.000	0.000	0.000	0.000
375	M	383	PRO	0	0.016	0.022	40.355	-0.001	-0.001	0.000	0.000	0.000	0.000
376	M	384	TYR	0	-0.031	-0.029	41.455	0.002	0.002	0.000	0.000	0.000	0.000
377	M	385	PHE	0	-0.055	-0.035	40.792	0.004	0.004	0.000	0.000	0.000	0.000
378	M	386	THR	0	0.001	0.017	37.952	-0.002	-0.002	0.000	0.000	0.000	0.000
379	M	387	THR	0	-0.027	-0.010	38.158	0.002	0.002	0.000	0.000	0.000	0.000
380	M	388	SER	0	0.018	0.021	35.731	0.004	0.004	0.000	0.000	0.000	0.000
381	M	389	GLY	0	-0.058	-0.021	38.416	0.002	0.002	0.000	0.000	0.000	0.000
382	M	390	ILE	0	0.027	0.010	34.219	0.000	0.000	0.000	0.000	0.000	0.000
383	M	391	GLN	0	-0.013	-0.007	38.429	0.001	0.001	0.000	0.000	0.000	0.000
384	M	392	VAL	0	0.051	0.022	36.356	0.001	0.001	0.000	0.000	0.000	0.000
385	M	393	ARG	1	0.858	0.934	38.279	0.024	0.024	0.000	0.000	0.000	0.000
386	M	394	TYR	0	-0.022	-0.024	38.135	0.000	0.000	0.000	0.000	0.000	0.000
387	M	395	LEU	0	0.054	0.033	34.164	0.000	0.000	0.000	0.000	0.000	0.000
388	M	396	LYS	1	0.874	0.948	37.619	0.045	0.045	0.000	0.000	0.000	0.000
389	M	397	ILE	0	0.056	0.026	36.784	-0.004	-0.004	0.000	0.000	0.000	0.000
390	M	398	ILE	0	-0.047	-0.029	36.971	0.005	0.005	0.000	0.000	0.000	0.000
391	M	399	GLU	-1	-0.757	-0.863	37.021	-0.092	-0.092	0.000	0.000	0.000	0.000
392	M	400	LYS	1	0.938	0.979	38.078	0.088	0.088	0.000	0.000	0.000	0.000
393	M	401	SER	0	-0.051	-0.056	40.704	0.004	0.004	0.000	0.000	0.000	0.000
394	M	402	GLY	0	-0.031	-0.013	42.300	0.003	0.003	0.000	0.000	0.000	0.000
395	M	403	TYR	0	-0.020	-0.020	37.307	0.004	0.004	0.000	0.000	0.000	0.000
396	M	404	GLN	0	-0.010	-0.003	43.471	0.000	0.000	0.000	0.000	0.000	0.000
397	M	405	ALA	0	0.006	-0.013	39.971	-0.003	-0.003	0.000	0.000	0.000	0.000
398	M	406	LEU	0	-0.025	-0.004	41.882	0.002	0.002	0.000	0.000	0.000	0.000
399	M	407	PRO	0	-0.026	-0.004	38.594	-0.003	-0.003	0.000	0.000	0.000	0.000
400	M	408	TRP	0	-0.029	-0.018	38.884	0.007	0.007	0.000	0.000	0.000	0.000
401	M	409	VAL	0	-0.020	-0.023	37.282	-0.003	-0.003	0.000	0.000	0.000	0.000
402	M	410	ARG	1	0.793	0.875	35.555	0.068	0.068	0.000	0.000	0.000	0.000
403	M	411	TYR	0	0.023	0.012	37.450	-0.002	-0.002	0.000	0.000	0.000	0.000
404	M	412	ILE	0	0.019	0.007	35.943	0.002	0.002	0.000	0.000	0.000	0.000
405	M	413	THR	0	-0.003	0.000	35.957	0.002	0.002	0.000	0.000	0.000	0.000
406	M	414	GLN	0	0.012	0.005	31.870	-0.003	-0.003	0.000	0.000	0.000	0.000
407	M	415	ASN	0	-0.014	0.004	33.281	0.001	0.001	0.000	0.000	0.000	0.000
408	M	416	GLY	0	0.056	0.034	30.764	-0.005	-0.005	0.000	0.000	0.000	0.000
409	M	417	ASP	-1	-0.875	-0.935	27.815	0.004	0.004	0.000	0.000	0.000	0.000
410	M	418	TYR	0	-0.091	-0.056	31.087	0.006	0.006	0.000	0.000	0.000	0.000
411	M	419	GLN	0	0.010	-0.018	30.455	-0.003	-0.003	0.000	0.000	0.000	0.000
412	M	420	LEU	0	-0.026	-0.020	35.913	0.004	0.004	0.000	0.000	0.000	0.000
413	M	421	ARG	1	0.955	0.982	33.063	-0.043	-0.043	0.000	0.000	0.000	0.000
414	M	422	THR	0	0.081	0.043	38.838	-0.001	-0.001	0.000	0.000	0.000	0.000
415	M	423	GLN	0	0.005	0.009	41.167	0.004	0.004	0.000	0.000	0.000	0.000

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