FMO DATABASE

FMODB ID: JL2J9

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	415
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7017272.431308
FMO2-HF: Nuclear repulsion	6850446.951178
FMO2-HF: Total energy	-166825.480131
FMO2-MP2: Total energy	-167313.612993

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.
-27.208	-17.391	6.016	-6.423	-9.412	-0.01

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 : -0.027 / q_NPA : -0.019

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	0.028	0.003	3.818	0.372	1.789	-0.010	-0.652	-0.755	0.002
4	M	5	ALA	0	0.017	0.008	6.323	0.310	0.310	0.000	0.000	0.000	0.000
5	M	6	VAL	0	0.008	0.012	7.958	-0.283	-0.283	0.000	0.000	0.000	0.000
6	M	7	TYR	0	-0.026	-0.018	10.218	0.150	0.150	0.000	0.000	0.000	0.000
7	M	8	VAL	0	0.041	0.021	13.729	-0.035	-0.035	0.000	0.000	0.000	0.000
8	M	9	LEU	0	-0.003	0.000	16.025	0.032	0.032	0.000	0.000	0.000	0.000
9	M	10	ASP	-1	-0.689	-0.866	18.866	-0.186	-0.186	0.000	0.000	0.000	0.000
10	M	11	LEU	0	-0.003	-0.008	21.759	0.003	0.003	0.000	0.000	0.000	0.000
11	M	12	LYS	1	0.904	0.965	23.880	0.143	0.143	0.000	0.000	0.000	0.000
12	M	13	GLY	0	0.006	0.004	20.391	0.012	0.012	0.000	0.000	0.000	0.000
13	M	14	LYS	1	0.867	0.951	20.227	0.152	0.152	0.000	0.000	0.000	0.000
14	M	15	VAL	0	-0.010	-0.021	17.757	-0.017	-0.017	0.000	0.000	0.000	0.000
15	M	16	LEU	0	-0.087	-0.021	19.794	0.028	0.028	0.000	0.000	0.000	0.000
16	M	17	ILE	0	0.014	0.008	16.946	0.012	0.012	0.000	0.000	0.000	0.000
17	M	18	CYS	0	-0.036	-0.014	14.870	-0.024	-0.024	0.000	0.000	0.000	0.000
18	M	19	ARG	1	0.896	0.939	11.396	0.682	0.682	0.000	0.000	0.000	0.000
19	M	20	ASN	0	0.018	-0.011	11.070	-0.189	-0.189	0.000	0.000	0.000	0.000
20	M	21	TYR	0	-0.057	-0.075	6.925	-0.056	-0.056	0.000	0.000	0.000	0.000
21	M	22	ARG	1	0.854	0.937	3.746	-3.073	-2.444	0.054	-0.247	-0.436	0.001
22	M	23	GLY	0	0.012	0.019	8.400	0.091	0.091	0.000	0.000	0.000	0.000
23	M	24	ASP	-1	-0.909	-0.957	7.178	1.291	1.291	0.000	0.000	0.000	0.000
24	M	25	VAL	0	-0.088	-0.057	8.864	0.040	0.040	0.000	0.000	0.000	0.000
25	M	26	ASP	-1	-0.860	-0.910	11.474	-0.071	-0.071	0.000	0.000	0.000	0.000
26	M	27	MET	0	-0.028	-0.031	12.973	-0.044	-0.044	0.000	0.000	0.000	0.000
27	M	28	SER	0	0.086	0.028	15.260	-0.027	-0.027	0.000	0.000	0.000	0.000
28	M	29	GLU	-1	-0.848	-0.909	14.213	-0.006	-0.006	0.000	0.000	0.000	0.000
29	M	30	VAL	0	-0.021	-0.007	14.816	0.012	0.012	0.000	0.000	0.000	0.000
30	M	31	GLU	-1	-0.964	-0.980	16.218	-0.105	-0.105	0.000	0.000	0.000	0.000
31	M	32	HIS	1	0.870	0.928	17.737	0.063	0.063	0.000	0.000	0.000	0.000
32	M	33	PHE	0	-0.001	0.000	14.194	0.009	0.009	0.000	0.000	0.000	0.000
33	M	34	MET	0	0.033	0.014	17.309	0.022	0.022	0.000	0.000	0.000	0.000
34	M	35	PRO	0	-0.017	-0.002	20.471	0.014	0.014	0.000	0.000	0.000	0.000
35	M	36	ILE	0	0.038	0.028	17.181	0.015	0.015	0.000	0.000	0.000	0.000
36	M	37	LEU	0	-0.039	-0.017	17.825	0.016	0.016	0.000	0.000	0.000	0.000
37	M	38	MET	0	0.013	-0.017	19.797	0.010	0.010	0.000	0.000	0.000	0.000
38	M	39	GLU	-1	-0.931	-0.937	22.701	0.036	0.036	0.000	0.000	0.000	0.000
39	M	40	LYS	1	0.907	0.932	19.037	-0.074	-0.074	0.000	0.000	0.000	0.000
40	M	41	GLU	-1	-0.987	-0.986	22.229	-0.038	-0.038	0.000	0.000	0.000	0.000
41	M	42	GLU	-1	-0.942	-0.961	23.739	-0.006	-0.006	0.000	0.000	0.000	0.000
42	M	43	GLU	-1	-0.993	-0.997	24.423	0.066	0.066	0.000	0.000	0.000	0.000
43	M	44	GLY	0	-0.024	0.000	25.405	0.008	0.008	0.000	0.000	0.000	0.000
44	M	45	MET	0	-0.111	-0.060	20.533	0.018	0.018	0.000	0.000	0.000	0.000
45	M	46	LEU	0	0.029	0.024	19.264	0.005	0.005	0.000	0.000	0.000	0.000
46	M	47	SER	0	0.018	-0.009	14.941	0.025	0.025	0.000	0.000	0.000	0.000
47	M	48	PRO	0	0.030	0.026	12.376	-0.029	-0.029	0.000	0.000	0.000	0.000
48	M	49	ILE	0	-0.043	-0.031	9.523	-0.043	-0.043	0.000	0.000	0.000	0.000
49	M	50	LEU	0	0.023	0.038	11.879	0.044	0.044	0.000	0.000	0.000	0.000
50	M	51	ALA	0	-0.014	-0.037	12.231	0.005	0.005	0.000	0.000	0.000	0.000
51	M	52	HIS	0	0.002	-0.009	14.110	-0.004	-0.004	0.000	0.000	0.000	0.000
52	M	53	GLY	0	0.033	0.020	15.471	0.002	0.002	0.000	0.000	0.000	0.000
53	M	54	GLY	0	-0.065	-0.043	13.084	0.041	0.041	0.000	0.000	0.000	0.000
54	M	55	VAL	0	-0.011	0.000	10.593	0.080	0.080	0.000	0.000	0.000	0.000
55	M	56	ARG	1	0.929	0.965	8.403	-0.427	-0.427	0.000	0.000	0.000	0.000
56	M	57	PHE	0	0.036	0.013	8.792	-0.238	-0.238	0.000	0.000	0.000	0.000
57	M	58	MET	0	-0.050	-0.017	3.988	0.150	0.273	0.000	-0.020	-0.103	0.000
58	M	59	TRP	0	-0.019	-0.014	9.007	-0.214	-0.214	0.000	0.000	0.000	0.000
59	M	60	ILE	0	0.004	0.005	12.056	0.084	0.084	0.000	0.000	0.000	0.000
60	M	61	LYS	1	0.952	0.974	14.428	0.114	0.114	0.000	0.000	0.000	0.000
61	M	62	HIS	0	0.036	0.020	17.970	0.013	0.013	0.000	0.000	0.000	0.000
62	M	63	ASN	0	-0.005	-0.001	19.796	0.005	0.005	0.000	0.000	0.000	0.000
63	M	64	ASN	0	0.000	-0.017	23.178	-0.003	-0.003	0.000	0.000	0.000	0.000
64	M	65	LEU	0	0.010	0.008	19.137	-0.003	-0.003	0.000	0.000	0.000	0.000
65	M	66	TYR	0	-0.013	-0.006	16.291	0.017	0.017	0.000	0.000	0.000	0.000
66	M	67	LEU	0	-0.014	-0.002	12.557	-0.035	-0.035	0.000	0.000	0.000	0.000
67	M	68	VAL	0	0.008	0.005	11.251	0.016	0.016	0.000	0.000	0.000	0.000
68	M	69	ALA	0	0.016	0.010	6.171	-0.157	-0.157	0.000	0.000	0.000	0.000
69	M	70	THR	0	0.038	0.029	7.782	0.100	0.100	0.000	0.000	0.000	0.000
70	M	71	SER	0	0.024	0.003	3.378	-0.121	0.086	0.006	-0.089	-0.124	0.000
71	M	72	LYS	1	0.988	1.002	6.159	-0.011	-0.011	0.000	0.000	0.000	0.000
72	M	73	LYS	1	0.891	0.957	4.148	-1.881	-1.722	-0.001	-0.014	-0.145	0.000
73	M	74	ASN	0	-0.005	0.002	5.936	-0.456	-0.456	0.000	0.000	0.000	0.000
74	M	75	ALA	0	-0.019	-0.007	2.184	0.161	0.530	1.338	-0.597	-1.110	-0.001
75	M	76	CYS	0	0.011	0.006	2.202	-7.554	-6.275	3.031	-1.727	-2.584	0.018
76	M	77	VAL	0	0.069	0.025	3.808	-1.985	-1.684	0.009	-0.002	-0.308	0.000
77	M	78	SER	0	0.015	0.007	5.728	-0.502	-0.502	0.000	0.000	0.000	0.000
78	M	79	LEU	0	0.025	0.010	2.994	-1.200	-0.452	0.097	-0.276	-0.568	0.000
79	M	80	VAL	0	0.010	0.001	2.795	-1.529	-1.080	0.582	-0.266	-0.766	-0.002
80	M	81	PHE	0	0.010	0.002	5.247	-0.215	-0.202	-0.001	-0.002	-0.010	0.000
81	M	82	SER	0	-0.015	-0.012	8.823	-0.063	-0.063	0.000	0.000	0.000	0.000
82	M	83	PHE	0	0.015	0.005	6.640	-0.115	-0.115	0.000	0.000	0.000	0.000
83	M	84	LEU	0	0.019	0.020	8.294	0.069	0.069	0.000	0.000	0.000	0.000
84	M	85	TYR	0	0.021	-0.005	10.350	0.084	0.084	0.000	0.000	0.000	0.000
85	M	86	LYS	1	0.902	0.979	11.446	0.615	0.615	0.000	0.000	0.000	0.000
86	M	87	VAL	0	0.026	0.017	10.681	0.059	0.059	0.000	0.000	0.000	0.000
87	M	88	VAL	0	-0.008	-0.006	13.510	0.079	0.079	0.000	0.000	0.000	0.000
88	M	89	GLN	0	0.000	0.006	16.158	0.042	0.042	0.000	0.000	0.000	0.000
89	M	90	VAL	0	0.007	-0.009	15.272	0.046	0.046	0.000	0.000	0.000	0.000
90	M	91	PHE	0	0.022	-0.005	15.756	0.033	0.033	0.000	0.000	0.000	0.000
91	M	92	SER	0	-0.051	-0.032	19.335	0.046	0.046	0.000	0.000	0.000	0.000
92	M	93	GLU	-1	-0.908	-0.880	21.135	-0.288	-0.288	0.000	0.000	0.000	0.000
93	M	94	TYR	0	-0.112	-0.065	20.642	0.005	0.005	0.000	0.000	0.000	0.000
94	M	95	PHE	0	-0.040	-0.031	20.665	0.023	0.023	0.000	0.000	0.000	0.000
95	M	96	LYS	1	0.920	0.962	24.746	0.162	0.162	0.000	0.000	0.000	0.000
96	M	97	GLU	-1	-0.864	-0.921	26.058	-0.165	-0.165	0.000	0.000	0.000	0.000
97	M	98	LEU	0	0.000	0.036	18.513	-0.009	-0.009	0.000	0.000	0.000	0.000
98	M	99	GLU	-1	-0.885	-0.949	23.160	-0.176	-0.176	0.000	0.000	0.000	0.000
99	M	100	GLU	-1	-0.838	-0.928	23.737	-0.196	-0.196	0.000	0.000	0.000	0.000
100	M	101	GLU	-1	-0.935	-0.968	24.732	-0.163	-0.163	0.000	0.000	0.000	0.000
101	M	102	SER	0	-0.003	-0.018	24.038	0.003	0.003	0.000	0.000	0.000	0.000
102	M	103	ILE	0	-0.046	-0.029	19.637	-0.015	-0.015	0.000	0.000	0.000	0.000
103	M	104	ARG	1	0.797	0.860	22.836	0.186	0.186	0.000	0.000	0.000	0.000
104	M	105	ASP	-1	-0.887	-0.942	25.618	-0.177	-0.177	0.000	0.000	0.000	0.000
105	M	106	ASN	0	-0.077	-0.024	23.962	0.010	0.010	0.000	0.000	0.000	0.000
106	M	107	PHE	0	0.016	-0.003	22.108	-0.026	-0.026	0.000	0.000	0.000	0.000
107	M	108	VAL	0	0.026	0.013	21.365	-0.028	-0.028	0.000	0.000	0.000	0.000
108	M	109	ILE	0	0.070	0.037	21.374	-0.027	-0.027	0.000	0.000	0.000	0.000
109	M	110	ILE	0	-0.016	0.001	17.773	-0.043	-0.043	0.000	0.000	0.000	0.000
110	M	111	TYR	0	-0.034	-0.023	17.286	-0.072	-0.072	0.000	0.000	0.000	0.000
111	M	112	GLU	-1	-0.944	-0.968	16.731	-0.368	-0.368	0.000	0.000	0.000	0.000
112	M	113	LEU	0	0.014	0.001	16.722	-0.057	-0.057	0.000	0.000	0.000	0.000
113	M	114	LEU	0	-0.078	-0.037	12.438	-0.108	-0.108	0.000	0.000	0.000	0.000
114	M	115	ASP	-1	-0.895	-0.915	12.045	-0.717	-0.717	0.000	0.000	0.000	0.000
115	M	116	GLU	-1	-0.772	-0.831	13.235	-0.564	-0.564	0.000	0.000	0.000	0.000
116	M	117	LEU	0	-0.058	-0.018	11.345	-0.083	-0.083	0.000	0.000	0.000	0.000
117	M	118	MET	0	-0.092	-0.036	4.752	-0.567	-0.503	-0.001	-0.004	-0.058	0.000
118	M	119	ASP	-1	-0.812	-0.902	7.595	-0.467	-0.467	0.000	0.000	0.000	0.000
119	M	120	PHE	0	-0.032	-0.008	6.413	-0.132	-0.132	0.000	0.000	0.000	0.000
120	M	121	GLY	0	0.045	0.001	2.680	1.177	1.729	0.222	-0.323	-0.452	0.001
121	M	122	TYR	0	-0.098	-0.064	2.556	-10.205	-6.760	0.691	-2.200	-1.936	-0.029
122	M	123	PRO	0	-0.029	0.001	4.798	0.876	0.938	-0.001	-0.004	-0.057	0.000
123	M	124	GLN	0	-0.033	-0.030	7.791	0.341	0.341	0.000	0.000	0.000	0.000
124	M	125	THR	0	0.026	0.030	11.028	0.070	0.070	0.000	0.000	0.000	0.000
125	M	126	THR	0	0.001	-0.018	11.289	-0.014	-0.014	0.000	0.000	0.000	0.000
126	M	127	ASP	-1	-0.952	-0.971	14.586	-0.430	-0.430	0.000	0.000	0.000	0.000
127	M	128	SER	0	-0.024	-0.075	18.213	0.014	0.014	0.000	0.000	0.000	0.000
128	M	129	LYS	1	0.893	0.937	20.202	0.260	0.260	0.000	0.000	0.000	0.000
129	M	130	ILE	0	-0.027	-0.010	20.521	0.024	0.024	0.000	0.000	0.000	0.000
130	M	131	LEU	0	0.034	-0.002	16.278	0.010	0.010	0.000	0.000	0.000	0.000
131	M	132	GLN	0	-0.019	-0.009	20.498	0.026	0.026	0.000	0.000	0.000	0.000
132	M	133	GLU	-1	-0.943	-0.950	23.729	-0.218	-0.218	0.000	0.000	0.000	0.000
133	M	134	TYR	0	-0.162	-0.130	17.617	0.031	0.031	0.000	0.000	0.000	0.000
134	M	135	ILE	0	0.000	0.033	19.222	0.001	0.001	0.000	0.000	0.000	0.000
135	M	136	THR	0	0.017	0.020	22.655	-0.006	-0.006	0.000	0.000	0.000	0.000
136	M	137	GLN	0	0.029	0.004	25.902	0.002	0.002	0.000	0.000	0.000	0.000
137	M	138	GLU	-1	-1.023	-0.994	27.840	-0.142	-0.142	0.000	0.000	0.000	0.000
138	M	146	ALA	0	-0.015	-0.020	28.039	0.000	0.000	0.000	0.000	0.000	0.000
139	M	147	PRO	0	0.039	0.037	25.562	0.012	0.012	0.000	0.000	0.000	0.000
140	M	148	ARG	1	0.924	0.950	25.683	0.171	0.171	0.000	0.000	0.000	0.000
141	M	149	PRO	0	0.016	0.023	21.495	0.002	0.002	0.000	0.000	0.000	0.000
142	M	150	PRO	0	0.060	0.024	22.127	0.022	0.022	0.000	0.000	0.000	0.000
143	M	151	ALA	0	0.019	0.001	22.662	-0.018	-0.018	0.000	0.000	0.000	0.000
144	M	152	THR	0	-0.049	-0.068	22.168	-0.005	-0.005	0.000	0.000	0.000	0.000
145	M	153	VAL	0	0.022	0.032	17.262	-0.009	-0.009	0.000	0.000	0.000	0.000
146	M	154	THR	0	-0.026	-0.014	18.278	-0.035	-0.035	0.000	0.000	0.000	0.000
147	M	155	ASN	0	-0.037	-0.003	20.102	0.033	0.033	0.000	0.000	0.000	0.000
148	M	156	ALA	0	0.008	-0.012	21.246	-0.018	-0.018	0.000	0.000	0.000	0.000
149	M	157	VAL	0	-0.082	-0.044	22.007	-0.001	-0.001	0.000	0.000	0.000	0.000
150	M	158	SER	0	0.073	0.036	18.287	0.025	0.025	0.000	0.000	0.000	0.000
151	M	159	TRP	0	-0.001	-0.009	20.462	-0.021	-0.021	0.000	0.000	0.000	0.000
152	M	160	ARG	1	0.784	0.855	22.370	0.174	0.174	0.000	0.000	0.000	0.000
153	M	161	SER	0	0.064	0.061	26.018	-0.003	-0.003	0.000	0.000	0.000	0.000
154	M	162	GLU	-1	-0.968	-0.986	27.459	-0.140	-0.140	0.000	0.000	0.000	0.000
155	M	163	GLY	0	-0.015	-0.014	30.836	-0.003	-0.003	0.000	0.000	0.000	0.000
156	M	164	ILE	0	0.017	0.024	29.505	0.008	0.008	0.000	0.000	0.000	0.000
157	M	165	LYS	1	0.941	0.948	33.918	0.111	0.111	0.000	0.000	0.000	0.000
158	M	166	TYR	0	-0.025	-0.036	32.595	0.002	0.002	0.000	0.000	0.000	0.000
159	M	167	ARG	1	0.925	0.948	39.002	0.091	0.091	0.000	0.000	0.000	0.000
160	M	168	LYS	1	0.934	0.970	41.635	0.082	0.082	0.000	0.000	0.000	0.000
161	M	169	ASN	0	0.023	0.037	39.308	-0.009	-0.009	0.000	0.000	0.000	0.000
162	M	170	GLU	-1	-0.926	-0.966	38.460	-0.081	-0.081	0.000	0.000	0.000	0.000
163	M	171	VAL	0	0.014	0.007	34.324	-0.007	-0.007	0.000	0.000	0.000	0.000
164	M	172	PHE	0	-0.001	0.008	35.147	0.008	0.008	0.000	0.000	0.000	0.000
165	M	173	LEU	0	-0.018	-0.009	33.687	-0.007	-0.007	0.000	0.000	0.000	0.000
166	M	174	ASP	-1	-0.799	-0.901	32.622	-0.088	-0.088	0.000	0.000	0.000	0.000
167	M	175	VAL	0	-0.028	-0.013	32.430	-0.004	-0.004	0.000	0.000	0.000	0.000
168	M	176	ILE	0	0.016	-0.003	31.257	0.006	0.006	0.000	0.000	0.000	0.000
169	M	177	GLU	-1	-0.787	-0.867	31.582	-0.042	-0.042	0.000	0.000	0.000	0.000
170	M	178	ALA	0	0.050	0.027	30.310	0.000	0.000	0.000	0.000	0.000	0.000
171	M	179	VAL	0	-0.033	-0.024	32.417	0.006	0.006	0.000	0.000	0.000	0.000
172	M	180	ASN	0	0.007	0.013	28.408	-0.008	-0.008	0.000	0.000	0.000	0.000
173	M	181	LEU	0	-0.050	-0.054	32.651	0.004	0.004	0.000	0.000	0.000	0.000
174	M	182	LEU	0	-0.003	0.011	32.076	-0.001	-0.001	0.000	0.000	0.000	0.000
175	M	183	VAL	0	0.014	0.012	35.551	0.004	0.004	0.000	0.000	0.000	0.000
176	M	184	SER	0	0.009	-0.011	39.025	-0.001	-0.001	0.000	0.000	0.000	0.000
177	M	185	ALA	0	0.024	0.002	40.099	-0.002	-0.002	0.000	0.000	0.000	0.000
178	M	186	ASN	0	-0.024	-0.010	42.295	0.000	0.000	0.000	0.000	0.000	0.000
179	M	187	GLY	0	0.065	0.047	43.562	-0.001	-0.001	0.000	0.000	0.000	0.000
180	M	188	ASN	0	-0.015	-0.004	42.253	-0.002	-0.002	0.000	0.000	0.000	0.000
181	M	189	VAL	0	0.003	-0.017	38.368	0.001	0.001	0.000	0.000	0.000	0.000
182	M	190	LEU	0	-0.062	-0.013	36.136	0.003	0.003	0.000	0.000	0.000	0.000
183	M	191	ARG	1	0.933	0.961	28.762	-0.013	-0.013	0.000	0.000	0.000	0.000
184	M	192	SER	0	-0.005	-0.015	34.885	-0.006	-0.006	0.000	0.000	0.000	0.000
185	M	193	GLU	-1	-0.865	-0.929	28.540	0.002	0.002	0.000	0.000	0.000	0.000
186	M	194	ILE	0	-0.018	-0.003	33.015	-0.005	-0.005	0.000	0.000	0.000	0.000
187	M	195	VAL	0	0.032	0.011	26.500	0.004	0.004	0.000	0.000	0.000	0.000
188	M	196	GLY	0	-0.014	-0.015	29.354	-0.004	-0.004	0.000	0.000	0.000	0.000
189	M	197	SER	0	-0.009	-0.001	26.439	-0.008	-0.008	0.000	0.000	0.000	0.000
190	M	198	ILE	0	-0.035	-0.020	28.249	0.006	0.006	0.000	0.000	0.000	0.000
191	M	199	LYS	1	0.956	0.968	25.916	0.123	0.123	0.000	0.000	0.000	0.000
192	M	200	MET	0	-0.012	-0.006	28.877	0.011	0.011	0.000	0.000	0.000	0.000
193	M	201	ARG	1	0.932	0.974	29.724	0.120	0.120	0.000	0.000	0.000	0.000
194	M	202	VAL	0	-0.041	-0.029	30.702	0.013	0.013	0.000	0.000	0.000	0.000
195	M	203	PHE	0	0.028	0.030	32.453	-0.008	-0.008	0.000	0.000	0.000	0.000
196	M	204	LEU	0	0.002	-0.001	34.135	0.010	0.010	0.000	0.000	0.000	0.000
197	M	205	SER	0	0.021	-0.007	34.779	-0.009	-0.009	0.000	0.000	0.000	0.000
198	M	206	GLY	0	-0.009	0.012	35.316	0.005	0.005	0.000	0.000	0.000	0.000
199	M	207	MET	0	-0.026	-0.004	28.157	-0.010	-0.010	0.000	0.000	0.000	0.000
200	M	208	PRO	0	0.002	0.031	32.350	0.005	0.005	0.000	0.000	0.000	0.000
201	M	209	GLU	-1	-0.828	-0.914	30.959	-0.113	-0.113	0.000	0.000	0.000	0.000
202	M	210	LEU	0	-0.011	-0.011	31.885	0.009	0.009	0.000	0.000	0.000	0.000
203	M	211	ARG	1	0.923	0.953	32.199	0.065	0.065	0.000	0.000	0.000	0.000
204	M	212	LEU	0	0.037	0.020	31.609	0.003	0.003	0.000	0.000	0.000	0.000
205	M	213	GLY	0	-0.006	-0.005	34.297	0.004	0.004	0.000	0.000	0.000	0.000
206	M	214	LEU	0	0.016	0.008	32.349	-0.001	-0.001	0.000	0.000	0.000	0.000
207	M	215	ASN	0	-0.017	0.005	36.839	-0.001	-0.001	0.000	0.000	0.000	0.000
208	M	216	ASP	-1	-0.727	-0.843	33.568	-0.021	-0.021	0.000	0.000	0.000	0.000
209	M	217	LYS	1	0.918	0.936	36.288	0.001	0.001	0.000	0.000	0.000	0.000
210	M	218	VAL	0	0.046	0.036	33.443	0.002	0.002	0.000	0.000	0.000	0.000
211	M	219	LEU	0	0.020	0.020	36.054	0.001	0.001	0.000	0.000	0.000	0.000
212	M	220	PHE	0	-0.044	-0.035	37.510	-0.001	-0.001	0.000	0.000	0.000	0.000
213	M	221	ASP	-1	-0.829	-0.900	39.805	-0.003	-0.003	0.000	0.000	0.000	0.000
214	M	222	ASN	0	-0.008	0.011	36.737	0.003	0.003	0.000	0.000	0.000	0.000
215	M	223	THR	0	-0.056	-0.042	40.601	-0.003	-0.003	0.000	0.000	0.000	0.000
216	M	224	GLY	0	0.024	0.027	43.116	-0.001	-0.001	0.000	0.000	0.000	0.000
217	M	225	ARG	1	0.850	0.908	41.119	0.024	0.024	0.000	0.000	0.000	0.000
218	M	226	GLY	0	0.083	0.089	44.176	-0.001	-0.001	0.000	0.000	0.000	0.000
219	M	227	LYS	1	0.926	0.974	45.200	0.011	0.011	0.000	0.000	0.000	0.000
220	M	228	SER	0	-0.113	-0.096	45.481	-0.001	-0.001	0.000	0.000	0.000	0.000
221	M	229	LYS	1	0.949	0.980	43.011	0.027	0.027	0.000	0.000	0.000	0.000
222	M	230	SER	0	-0.030	-0.019	39.798	-0.002	-0.002	0.000	0.000	0.000	0.000
223	M	231	VAL	0	-0.004	0.001	35.639	0.001	0.001	0.000	0.000	0.000	0.000
224	M	232	GLU	-1	-0.916	-0.965	34.818	0.004	0.004	0.000	0.000	0.000	0.000
225	M	233	LEU	0	-0.075	-0.034	30.542	0.001	0.001	0.000	0.000	0.000	0.000
226	M	234	GLU	-1	-0.889	-0.944	29.837	0.017	0.017	0.000	0.000	0.000	0.000
227	M	235	ASP	-1	-0.880	-0.940	23.592	0.015	0.015	0.000	0.000	0.000	0.000
228	M	236	VAL	0	-0.049	-0.030	25.534	-0.009	-0.009	0.000	0.000	0.000	0.000
229	M	237	LYS	1	0.852	0.940	19.520	0.013	0.013	0.000	0.000	0.000	0.000
230	M	238	PHE	0	0.008	-0.021	21.750	-0.005	-0.005	0.000	0.000	0.000	0.000
231	M	239	HIS	0	0.056	0.032	20.619	-0.007	-0.007	0.000	0.000	0.000	0.000
232	M	240	GLN	0	0.069	0.022	16.729	0.025	0.025	0.000	0.000	0.000	0.000
233	M	241	CYS	0	-0.078	-0.015	19.872	0.020	0.020	0.000	0.000	0.000	0.000
234	M	242	VAL	0	-0.052	-0.030	23.327	0.020	0.020	0.000	0.000	0.000	0.000
235	M	243	ARG	1	0.836	0.899	23.256	0.106	0.106	0.000	0.000	0.000	0.000
236	M	244	LEU	0	0.065	0.019	19.697	0.017	0.017	0.000	0.000	0.000	0.000
237	M	245	SER	0	0.033	0.019	24.015	0.010	0.010	0.000	0.000	0.000	0.000
238	M	246	ARG	1	0.926	0.954	25.670	0.073	0.073	0.000	0.000	0.000	0.000
239	M	247	PHE	0	0.010	0.015	26.829	0.005	0.005	0.000	0.000	0.000	0.000
240	M	248	GLU	-1	-0.922	-0.961	25.434	0.013	0.013	0.000	0.000	0.000	0.000
241	M	249	ASN	0	-0.069	-0.019	28.082	0.012	0.012	0.000	0.000	0.000	0.000
242	M	250	ASP	-1	-0.849	-0.867	31.296	-0.033	-0.033	0.000	0.000	0.000	0.000
243	M	251	ARG	1	0.833	0.880	30.189	0.016	0.016	0.000	0.000	0.000	0.000
244	M	252	THR	0	-0.110	-0.117	31.863	-0.005	-0.005	0.000	0.000	0.000	0.000
245	M	253	ILE	0	-0.003	0.002	28.643	-0.005	-0.005	0.000	0.000	0.000	0.000
246	M	254	SER	0	-0.065	-0.039	29.188	-0.003	-0.003	0.000	0.000	0.000	0.000
247	M	255	PHE	0	0.084	0.021	26.880	-0.003	-0.003	0.000	0.000	0.000	0.000
248	M	256	ILE	0	0.069	0.048	27.304	0.008	0.008	0.000	0.000	0.000	0.000
249	M	257	PRO	0	-0.048	0.015	26.919	-0.016	-0.016	0.000	0.000	0.000	0.000
250	M	258	PRO	0	0.086	0.050	24.339	0.003	0.003	0.000	0.000	0.000	0.000
251	M	259	ASP	-1	-0.834	-0.890	26.560	-0.151	-0.151	0.000	0.000	0.000	0.000
252	M	260	GLY	0	0.054	0.042	27.688	-0.016	-0.016	0.000	0.000	0.000	0.000
253	M	261	GLU	-1	-0.913	-0.957	27.433	-0.146	-0.146	0.000	0.000	0.000	0.000
254	M	262	PHE	0	0.006	-0.017	24.104	-0.018	-0.018	0.000	0.000	0.000	0.000
255	M	263	GLU	-1	-0.847	-0.918	23.327	-0.132	-0.132	0.000	0.000	0.000	0.000
256	M	264	LEU	0	-0.033	-0.012	23.952	-0.011	-0.011	0.000	0.000	0.000	0.000
257	M	265	MET	0	0.032	0.011	24.899	-0.002	-0.002	0.000	0.000	0.000	0.000
258	M	266	SER	0	0.029	0.033	22.979	0.005	0.005	0.000	0.000	0.000	0.000
259	M	267	TYR	0	-0.071	-0.078	25.934	0.005	0.005	0.000	0.000	0.000	0.000
260	M	268	ARG	1	0.977	1.009	24.595	-0.020	-0.020	0.000	0.000	0.000	0.000
261	M	269	LEU	0	-0.016	-0.009	29.175	0.004	0.004	0.000	0.000	0.000	0.000
262	M	270	ASN	0	0.063	0.041	32.551	-0.002	-0.002	0.000	0.000	0.000	0.000
263	M	271	THR	0	-0.016	-0.012	35.033	-0.004	-0.004	0.000	0.000	0.000	0.000
264	M	272	HIS	0	0.051	0.025	38.222	0.005	0.005	0.000	0.000	0.000	0.000
265	M	273	VAL	0	-0.064	-0.027	41.449	0.000	0.000	0.000	0.000	0.000	0.000
266	M	274	LYS	1	0.920	0.963	42.159	0.009	0.009	0.000	0.000	0.000	0.000
267	M	275	PRO	0	0.043	0.035	40.644	-0.002	-0.002	0.000	0.000	0.000	0.000
268	M	276	LEU	0	0.039	0.030	39.342	0.000	0.000	0.000	0.000	0.000	0.000
269	M	277	ILE	0	0.039	0.029	41.844	0.000	0.000	0.000	0.000	0.000	0.000
270	M	278	TRP	0	-0.018	0.057	42.386	0.000	0.000	0.000	0.000	0.000	0.000
271	M	279	ILE	0	0.018	0.004	42.642	-0.001	-0.001	0.000	0.000	0.000	0.000
272	M	280	GLU	-1	-0.906	-0.955	45.056	-0.005	-0.005	0.000	0.000	0.000	0.000
273	M	281	SER	0	-0.016	-0.024	46.006	-0.001	-0.001	0.000	0.000	0.000	0.000
274	M	282	VAL	0	0.001	0.014	47.447	0.002	0.002	0.000	0.000	0.000	0.000
275	M	283	ILE	0	0.002	-0.010	45.498	-0.002	-0.002	0.000	0.000	0.000	0.000
276	M	284	GLU	-1	-0.953	-0.959	50.134	-0.004	-0.004	0.000	0.000	0.000	0.000
277	M	285	LYS	1	0.968	0.979	47.539	0.001	0.001	0.000	0.000	0.000	0.000
278	M	286	HIS	0	-0.022	0.003	52.405	0.001	0.001	0.000	0.000	0.000	0.000
279	M	287	SER	0	0.078	0.002	52.498	-0.001	-0.001	0.000	0.000	0.000	0.000
280	M	288	HIS	1	0.752	0.871	52.847	0.002	0.002	0.000	0.000	0.000	0.000
281	M	289	SER	0	0.001	0.016	54.549	-0.001	-0.001	0.000	0.000	0.000	0.000
282	M	290	ARG	1	0.951	0.974	53.977	0.006	0.006	0.000	0.000	0.000	0.000
283	M	291	ILE	0	-0.004	-0.002	47.903	0.002	0.002	0.000	0.000	0.000	0.000
284	M	292	GLU	-1	-0.897	-0.933	52.105	-0.013	-0.013	0.000	0.000	0.000	0.000
285	M	293	TYR	0	0.038	0.014	45.181	0.001	0.001	0.000	0.000	0.000	0.000
286	M	294	MET	0	0.004	0.006	50.623	-0.002	-0.002	0.000	0.000	0.000	0.000
287	M	295	VAL	0	0.017	-0.003	46.765	0.001	0.001	0.000	0.000	0.000	0.000
288	M	296	LYS	1	0.830	0.929	49.939	0.009	0.009	0.000	0.000	0.000	0.000
289	M	297	ALA	0	0.042	0.012	46.885	0.000	0.000	0.000	0.000	0.000	0.000
290	M	298	LYS	1	0.930	0.974	48.000	0.009	0.009	0.000	0.000	0.000	0.000
291	M	299	SER	0	0.017	0.011	46.637	0.001	0.001	0.000	0.000	0.000	0.000
292	M	300	GLN	0	-0.099	-0.081	45.382	0.003	0.003	0.000	0.000	0.000	0.000
293	M	301	PHE	0	0.042	0.013	44.823	0.000	0.000	0.000	0.000	0.000	0.000
294	M	302	LYS	1	0.947	0.959	47.473	0.021	0.021	0.000	0.000	0.000	0.000
295	M	303	ARG	1	1.020	1.011	49.647	0.019	0.019	0.000	0.000	0.000	0.000
296	M	304	ARG	1	0.908	0.954	51.405	0.022	0.022	0.000	0.000	0.000	0.000
297	M	305	SER	0	0.041	0.033	46.275	-0.001	-0.001	0.000	0.000	0.000	0.000
298	M	306	THR	0	-0.037	-0.035	46.782	0.003	0.003	0.000	0.000	0.000	0.000
299	M	307	ALA	0	0.004	0.019	43.328	-0.002	-0.002	0.000	0.000	0.000	0.000
300	M	308	ASN	0	-0.003	-0.020	42.419	0.004	0.004	0.000	0.000	0.000	0.000
301	M	309	ASN	0	-0.033	-0.025	40.726	0.001	0.001	0.000	0.000	0.000	0.000
302	M	310	VAL	0	-0.001	-0.001	40.682	-0.001	-0.001	0.000	0.000	0.000	0.000
303	M	311	GLU	-1	-0.912	-0.959	38.678	-0.055	-0.055	0.000	0.000	0.000	0.000
304	M	312	ILE	0	-0.040	-0.041	40.339	0.001	0.001	0.000	0.000	0.000	0.000
305	M	313	HIS	0	0.010	0.014	36.979	0.003	0.003	0.000	0.000	0.000	0.000
306	M	314	ILE	0	-0.020	-0.023	40.063	0.003	0.003	0.000	0.000	0.000	0.000
307	M	315	PRO	0	0.051	0.030	38.456	-0.001	-0.001	0.000	0.000	0.000	0.000
308	M	316	VAL	0	-0.073	-0.028	41.013	0.003	0.003	0.000	0.000	0.000	0.000
309	M	317	PRO	0	-0.032	-0.029	42.611	-0.001	-0.001	0.000	0.000	0.000	0.000
310	M	318	ASN	0	0.063	0.027	40.082	-0.004	-0.004	0.000	0.000	0.000	0.000
311	M	319	ASP	-1	-0.878	-0.926	43.057	-0.013	-0.013	0.000	0.000	0.000	0.000
312	M	320	ALA	0	-0.048	-0.021	46.392	0.001	0.001	0.000	0.000	0.000	0.000
313	M	321	ASP	-1	-0.864	-0.938	48.414	-0.019	-0.019	0.000	0.000	0.000	0.000
314	M	322	SER	0	-0.052	-0.033	50.937	0.000	0.000	0.000	0.000	0.000	0.000
315	M	323	PRO	0	-0.014	0.022	49.920	0.001	0.001	0.000	0.000	0.000	0.000
316	M	324	LYS	1	0.896	0.945	52.296	0.015	0.015	0.000	0.000	0.000	0.000
317	M	325	PHE	0	0.061	0.025	48.565	0.001	0.001	0.000	0.000	0.000	0.000
318	M	326	LYS	1	0.874	0.926	53.634	0.019	0.019	0.000	0.000	0.000	0.000
319	M	327	THR	0	-0.029	-0.028	51.294	0.001	0.001	0.000	0.000	0.000	0.000
320	M	328	THR	0	0.012	0.012	54.467	0.000	0.000	0.000	0.000	0.000	0.000
321	M	329	VAL	0	-0.006	-0.008	51.275	0.000	0.000	0.000	0.000	0.000	0.000
322	M	330	GLY	0	0.033	0.022	50.291	0.000	0.000	0.000	0.000	0.000	0.000
323	M	331	SER	0	-0.018	0.026	49.057	0.002	0.002	0.000	0.000	0.000	0.000
324	M	332	VAL	0	0.048	0.011	47.069	0.000	0.000	0.000	0.000	0.000	0.000
325	M	333	LYS	1	0.958	0.995	41.884	0.050	0.050	0.000	0.000	0.000	0.000
326	M	334	TRP	0	0.002	-0.014	44.457	0.000	0.000	0.000	0.000	0.000	0.000
327	M	335	VAL	0	-0.017	-0.003	39.349	-0.002	-0.002	0.000	0.000	0.000	0.000
328	M	336	PRO	0	0.027	0.003	41.026	0.001	0.001	0.000	0.000	0.000	0.000
329	M	337	GLU	-1	-0.899	-0.945	37.736	-0.049	-0.049	0.000	0.000	0.000	0.000
330	M	338	ASN	0	-0.029	-0.010	35.198	-0.003	-0.003	0.000	0.000	0.000	0.000
331	M	339	SER	0	-0.013	-0.007	37.535	0.004	0.004	0.000	0.000	0.000	0.000
332	M	340	GLU	-1	-0.911	-0.957	38.108	-0.038	-0.038	0.000	0.000	0.000	0.000
333	M	341	ILE	0	-0.041	-0.024	41.418	-0.001	-0.001	0.000	0.000	0.000	0.000
334	M	342	VAL	0	0.026	0.026	40.453	0.000	0.000	0.000	0.000	0.000	0.000
335	M	343	TRP	0	-0.065	-0.043	43.191	0.000	0.000	0.000	0.000	0.000	0.000
336	M	344	SER	0	-0.002	-0.001	44.331	-0.002	-0.002	0.000	0.000	0.000	0.000
337	M	345	VAL	0	-0.030	-0.019	45.365	0.002	0.002	0.000	0.000	0.000	0.000
338	M	346	LYS	1	1.000	0.998	45.763	0.048	0.048	0.000	0.000	0.000	0.000
339	M	347	SER	0	0.002	-0.006	46.250	-0.002	-0.002	0.000	0.000	0.000	0.000
340	M	348	PHE	0	0.007	0.002	46.114	0.002	0.002	0.000	0.000	0.000	0.000
341	M	349	PRO	0	0.020	0.021	47.630	0.000	0.000	0.000	0.000	0.000	0.000
342	M	350	GLY	0	0.052	0.028	49.110	0.001	0.001	0.000	0.000	0.000	0.000
343	M	351	GLY	0	-0.061	-0.045	49.907	0.001	0.001	0.000	0.000	0.000	0.000
344	M	352	LYS	1	0.903	0.974	51.416	0.024	0.024	0.000	0.000	0.000	0.000
345	M	353	GLU	-1	-0.818	-0.922	51.382	-0.012	-0.012	0.000	0.000	0.000	0.000
346	M	354	TYR	0	-0.032	-0.009	50.268	0.000	0.000	0.000	0.000	0.000	0.000
347	M	355	LEU	0	0.023	-0.008	51.919	0.001	0.001	0.000	0.000	0.000	0.000
348	M	356	MET	0	0.011	0.031	49.083	-0.002	-0.002	0.000	0.000	0.000	0.000
349	M	357	ARG	1	1.000	0.988	52.215	0.016	0.016	0.000	0.000	0.000	0.000
350	M	358	ALA	0	-0.002	-0.009	50.077	-0.002	-0.002	0.000	0.000	0.000	0.000
351	M	359	HIS	0	-0.111	-0.046	52.013	0.001	0.001	0.000	0.000	0.000	0.000
352	M	360	PHE	0	0.045	0.005	47.535	-0.002	-0.002	0.000	0.000	0.000	0.000
353	M	361	GLY	0	0.005	0.018	52.145	0.002	0.002	0.000	0.000	0.000	0.000
354	M	362	LEU	0	-0.007	-0.032	49.388	-0.001	-0.001	0.000	0.000	0.000	0.000
355	M	363	PRO	0	0.072	0.053	49.488	0.001	0.001	0.000	0.000	0.000	0.000
356	M	364	SER	0	-0.009	-0.007	52.692	0.001	0.001	0.000	0.000	0.000	0.000
357	M	365	VAL	0	-0.021	0.003	51.401	0.002	0.002	0.000	0.000	0.000	0.000
358	M	366	GLU	-1	-0.921	-0.962	49.068	0.000	0.000	0.000	0.000	0.000	0.000
359	M	367	ALA	0	0.056	0.032	44.581	0.000	0.000	0.000	0.000	0.000	0.000
360	M	368	GLU	-1	-0.946	-0.974	44.013	-0.001	-0.001	0.000	0.000	0.000	0.000
361	M	369	ASP	-1	-0.916	-0.938	39.479	0.000	0.000	0.000	0.000	0.000	0.000
362	M	370	LYS	1	0.848	0.904	40.857	-0.010	-0.010	0.000	0.000	0.000	0.000
363	M	371	GLU	-1	-0.843	-0.921	37.805	-0.013	-0.013	0.000	0.000	0.000	0.000
364	M	372	GLY	0	-0.005	0.011	36.491	-0.001	-0.001	0.000	0.000	0.000	0.000
365	M	373	LYS	1	0.829	0.914	36.837	-0.007	-0.007	0.000	0.000	0.000	0.000
366	M	374	PRO	0	0.067	0.031	35.001	0.004	0.004	0.000	0.000	0.000	0.000
367	M	375	PRO	0	-0.062	-0.035	34.068	0.002	0.002	0.000	0.000	0.000	0.000
368	M	376	ILE	0	0.032	0.017	37.158	-0.004	-0.004	0.000	0.000	0.000	0.000
369	M	377	SER	0	-0.006	0.022	35.134	0.000	0.000	0.000	0.000	0.000	0.000
370	M	378	VAL	0	-0.003	-0.017	37.038	0.000	0.000	0.000	0.000	0.000	0.000
371	M	379	LYS	1	0.958	0.995	33.626	0.064	0.064	0.000	0.000	0.000	0.000
372	M	380	PHE	0	-0.029	-0.038	37.353	0.003	0.003	0.000	0.000	0.000	0.000
373	M	381	GLU	-1	-0.879	-0.941	37.327	-0.072	-0.072	0.000	0.000	0.000	0.000
374	M	382	ILE	0	-0.055	-0.017	39.273	0.003	0.003	0.000	0.000	0.000	0.000
375	M	383	PRO	0	0.020	0.028	40.375	-0.002	-0.002	0.000	0.000	0.000	0.000
376	M	384	TYR	0	-0.039	-0.034	41.449	0.003	0.003	0.000	0.000	0.000	0.000
377	M	385	PHE	0	-0.069	-0.041	40.824	0.006	0.006	0.000	0.000	0.000	0.000
378	M	386	THR	0	0.018	0.028	37.865	-0.002	-0.002	0.000	0.000	0.000	0.000
379	M	387	THR	0	-0.026	-0.011	38.302	0.003	0.003	0.000	0.000	0.000	0.000
380	M	388	SER	0	0.024	0.025	36.196	0.005	0.005	0.000	0.000	0.000	0.000
381	M	389	GLY	0	-0.066	-0.025	38.496	0.003	0.003	0.000	0.000	0.000	0.000
382	M	390	ILE	0	0.026	0.017	34.223	0.001	0.001	0.000	0.000	0.000	0.000
383	M	391	GLN	0	-0.061	-0.052	38.429	0.001	0.001	0.000	0.000	0.000	0.000
384	M	392	VAL	0	0.049	0.026	36.348	0.001	0.001	0.000	0.000	0.000	0.000
385	M	393	ARG	1	0.876	0.938	38.232	0.038	0.038	0.000	0.000	0.000	0.000
386	M	394	TYR	0	-0.034	-0.017	37.897	0.001	0.001	0.000	0.000	0.000	0.000
387	M	395	LEU	0	0.055	0.034	34.300	-0.001	-0.001	0.000	0.000	0.000	0.000
388	M	396	LYS	1	0.880	0.948	37.345	0.057	0.057	0.000	0.000	0.000	0.000
389	M	397	ILE	0	0.054	0.023	36.569	-0.005	-0.005	0.000	0.000	0.000	0.000
390	M	398	ILE	0	-0.050	-0.029	36.624	0.006	0.006	0.000	0.000	0.000	0.000
391	M	399	GLU	-1	-0.811	-0.902	36.667	-0.105	-0.105	0.000	0.000	0.000	0.000
392	M	400	LYS	1	0.934	0.968	37.902	0.095	0.095	0.000	0.000	0.000	0.000
393	M	401	SER	0	-0.006	-0.015	40.353	0.004	0.004	0.000	0.000	0.000	0.000
394	M	402	GLY	0	-0.008	-0.003	42.036	0.003	0.003	0.000	0.000	0.000	0.000
395	M	403	TYR	0	-0.015	-0.009	37.300	0.004	0.004	0.000	0.000	0.000	0.000
396	M	404	GLN	0	-0.012	-0.005	43.383	-0.001	-0.001	0.000	0.000	0.000	0.000
397	M	405	ALA	0	0.014	-0.008	39.971	-0.003	-0.003	0.000	0.000	0.000	0.000
398	M	406	LEU	0	-0.032	-0.009	41.898	0.002	0.002	0.000	0.000	0.000	0.000
399	M	407	PRO	0	-0.020	0.001	38.626	-0.004	-0.004	0.000	0.000	0.000	0.000
400	M	408	TRP	0	-0.007	-0.005	38.892	0.008	0.008	0.000	0.000	0.000	0.000
401	M	409	VAL	0	-0.026	-0.024	36.999	-0.004	-0.004	0.000	0.000	0.000	0.000
402	M	410	ARG	1	0.837	0.917	35.758	0.091	0.091	0.000	0.000	0.000	0.000
403	M	411	TYR	0	0.028	0.016	37.473	-0.003	-0.003	0.000	0.000	0.000	0.000
404	M	412	ILE	0	0.016	0.005	35.927	0.004	0.004	0.000	0.000	0.000	0.000
405	M	413	THR	0	0.005	-0.003	35.986	0.001	0.001	0.000	0.000	0.000	0.000
406	M	414	GLN	0	0.006	0.003	31.781	-0.004	-0.004	0.000	0.000	0.000	0.000
407	M	415	ASN	0	0.010	0.038	33.358	0.003	0.003	0.000	0.000	0.000	0.000
408	M	416	GLY	0	0.053	0.026	30.793	-0.007	-0.007	0.000	0.000	0.000	0.000
409	M	417	ASP	-1	-0.895	-0.945	27.803	-0.038	-0.038	0.000	0.000	0.000	0.000
410	M	418	TYR	0	-0.129	-0.115	31.094	0.009	0.009	0.000	0.000	0.000	0.000
411	M	419	GLN	0	0.034	-0.007	30.517	-0.004	-0.004	0.000	0.000	0.000	0.000
412	M	420	LEU	0	-0.033	-0.028	35.926	0.004	0.004	0.000	0.000	0.000	0.000
413	M	421	ARG	1	0.950	0.978	33.561	-0.018	-0.018	0.000	0.000	0.000	0.000
414	M	422	THR	0	0.069	0.040	38.859	0.001	0.001	0.000	0.000	0.000	0.000
415	M	423	GLN	0	-0.009	-0.006	41.191	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)