FMO DATABASE

FMODB ID: 2N7GR

Calculation Name: 2GB3-A-Xray372

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid

Ligand 3-letter code: LLP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2GB3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X224

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	389
LigandResidueName
LigandFragmentNumber	0
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6946818.679529
FMO2-HF: Nuclear repulsion	6791612.082813
FMO2-HF: Total energy	-155206.596716
FMO2-MP2: Total energy	-155658.971094

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:4:PHE)

Summations of interaction energy for fragment #1(A:4:PHE)

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.
-3.616	0.225	1.002	-1.369	-3.475	0.001

Interaction energy analysis for fragmet #1(A:4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.014

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	6	ASP	-1	-0.764	-0.897	3.781	-3.459	-1.689	-0.011	-0.802	-0.958	0.002
4	A	7	ARG	1	0.838	0.922	6.376	0.583	0.583	0.000	0.000	0.000	0.000
5	A	8	VAL	0	-0.032	-0.034	2.864	-0.420	0.207	0.331	-0.159	-0.799	0.000
6	A	9	LEU	0	-0.006	0.012	2.506	-1.065	0.321	0.683	-0.407	-1.663	-0.001
7	A	10	LEU	0	-0.005	-0.006	5.202	0.272	0.330	-0.001	-0.001	-0.055	0.000
8	A	11	THR	0	-0.113	-0.041	8.251	0.226	0.226	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.754	-0.837	9.657	-0.297	-0.297	0.000	0.000	0.000	0.000
10	A	13	GLU	-1	-0.942	-0.983	12.198	-0.099	-0.099	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.021	-0.025	13.936	0.003	0.003	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.084	0.012	17.195	0.008	0.008	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.025	0.007	20.369	0.010	0.010	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.940	0.955	16.744	0.089	0.089	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.882	0.949	16.460	0.244	0.244	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.006	0.003	19.708	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	VAL	0	-0.009	-0.001	21.057	0.009	0.009	0.000	0.000	0.000	0.000
18	A	21	PRO	0	0.001	0.002	19.571	0.009	0.009	0.000	0.000	0.000	0.000
19	A	22	PHE	0	0.013	0.001	22.348	0.007	0.007	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.033	0.029	25.593	0.007	0.007	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.860	-0.928	24.089	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	25	MET	0	-0.003	-0.013	26.039	0.004	0.004	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.004	0.002	27.812	0.002	0.002	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.902	0.944	26.585	0.061	0.061	0.000	0.000	0.000	0.000
25	A	28	LYS	1	0.869	0.940	26.335	0.062	0.062	0.000	0.000	0.000	0.000
26	A	29	ARG	1	0.817	0.900	30.826	0.072	0.072	0.000	0.000	0.000	0.000
27	A	30	GLY	0	-0.024	0.014	34.389	0.002	0.002	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.004	0.002	34.387	0.001	0.001	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.929	0.966	34.638	0.034	0.034	0.000	0.000	0.000	0.000
30	A	33	ILE	0	-0.004	-0.012	30.536	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	34	HIS	0	-0.054	-0.034	34.252	0.003	0.003	0.000	0.000	0.000	0.000
32	A	35	HIS	0	-0.038	-0.035	28.606	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	36	LEU	0	0.038	0.037	31.625	0.003	0.003	0.000	0.000	0.000	0.000
34	A	37	ASN	0	0.045	0.016	25.649	0.003	0.003	0.000	0.000	0.000	0.000
35	A	38	ILE	0	-0.024	-0.025	25.030	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.009	0.008	26.709	0.003	0.003	0.000	0.000	0.000	0.000
37	A	40	GLN	0	-0.049	-0.025	27.922	0.002	0.002	0.000	0.000	0.000	0.000
38	A	41	PRO	0	0.006	-0.008	29.488	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	42	ASP	-1	-0.805	-0.906	33.097	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.026	-0.004	35.506	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.947	0.983	36.673	0.015	0.015	0.000	0.000	0.000	0.000
42	A	45	THR	0	0.004	0.002	34.855	0.000	0.000	0.000	0.000	0.000	0.000
43	A	46	PRO	0	-0.019	-0.009	37.444	0.001	0.001	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.835	-0.937	39.736	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.026	0.031	40.877	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	PHE	0	-0.044	-0.018	32.516	0.002	0.002	0.000	0.000	0.000	0.000
47	A	50	PHE	0	-0.005	-0.020	34.896	0.002	0.002	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.939	-0.951	38.904	0.002	0.002	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.866	0.893	39.796	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.060	-0.018	34.542	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	TYR	0	-0.081	-0.040	38.562	0.002	0.002	0.000	0.000	0.000	0.000
52	A	55	GLU	-1	-0.951	-0.982	40.957	0.006	0.006	0.000	0.000	0.000	0.000
53	A	56	ASN	0	-0.064	-0.013	40.546	0.001	0.001	0.000	0.000	0.000	0.000
54	A	57	LYS	1	0.987	0.993	38.355	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	58	PRO	0	-0.045	-0.009	35.819	0.000	0.000	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.921	-0.972	37.660	0.023	0.023	0.000	0.000	0.000	0.000
57	A	60	VAL	0	-0.049	-0.029	33.930	0.002	0.002	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.000	-0.001	30.202	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.010	-0.008	30.886	0.003	0.003	0.000	0.000	0.000	0.000
60	A	63	TYR	0	0.033	0.014	24.240	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	64	SER	0	0.025	0.004	30.124	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	HIS	0	0.039	0.019	31.036	0.002	0.002	0.000	0.000	0.000	0.000
63	A	66	SER	0	0.011	-0.010	28.203	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.006	-0.001	28.883	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.040	0.028	31.230	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	69	ILE	0	-0.038	-0.023	32.314	0.001	0.001	0.000	0.000	0.000	0.000
67	A	70	TRP	0	-0.010	-0.011	35.516	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.743	-0.858	38.436	0.008	0.008	0.000	0.000	0.000	0.000
69	A	72	LEU	0	0.008	0.013	32.931	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.879	0.953	34.482	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.888	-0.950	37.109	0.007	0.007	0.000	0.000	0.000	0.000
72	A	75	ALA	0	0.003	0.007	38.574	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	76	PHE	0	0.036	-0.004	32.580	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.016	0.000	38.073	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	78	SER	0	-0.020	-0.030	40.582	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	79	TYR	0	-0.044	-0.033	38.065	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	80	TYR	0	0.023	-0.014	34.958	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	81	LYS	1	0.905	0.994	41.300	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.872	0.930	43.822	0.007	0.007	0.000	0.000	0.000	0.000
80	A	83	ARG	1	0.799	0.897	42.382	0.014	0.014	0.000	0.000	0.000	0.000
81	A	84	GLN	0	0.014	0.013	39.299	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.859	0.955	42.824	0.010	0.010	0.000	0.000	0.000	0.000
83	A	86	VAL	0	0.010	-0.003	40.434	0.000	0.000	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.863	-0.913	43.636	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.024	0.018	38.338	0.000	0.000	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.832	0.884	41.002	0.000	0.000	0.000	0.000	0.000	0.000
87	A	90	PRO	0	0.055	0.015	39.194	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.851	-0.947	37.530	0.011	0.011	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.003	0.004	36.626	0.000	0.000	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.010	-0.002	33.868	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.029	-0.003	27.763	0.004	0.004	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.006	-0.014	29.433	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	96	THR	0	-0.046	-0.039	24.953	0.005	0.005	0.000	0.000	0.000	0.000
94	A	97	ASN	0	0.022	0.000	21.871	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	GLY	0	0.002	0.003	23.216	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	99	GLY	0	0.047	-0.002	25.248	0.002	0.002	0.000	0.000	0.000	0.000
97	A	100	SER	0	-0.084	-0.072	20.102	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.777	-0.887	20.585	0.023	0.023	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.015	0.031	21.723	0.002	0.002	0.000	0.000	0.000	0.000
100	A	103	ILE	0	0.002	0.015	20.943	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.029	-0.009	16.360	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	105	PHE	0	-0.014	-0.019	19.787	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.016	-0.007	22.391	0.003	0.003	0.000	0.000	0.000	0.000
104	A	107	PHE	0	-0.032	-0.027	18.499	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	108	ALA	0	-0.008	-0.007	19.029	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	109	VAL	0	-0.052	-0.010	20.631	0.007	0.007	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.035	-0.015	24.231	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	ALA	0	-0.050	-0.018	21.415	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	112	ASN	0	-0.007	0.011	20.645	0.016	0.016	0.000	0.000	0.000	0.000
110	A	113	PRO	0	0.018	-0.010	15.286	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	114	GLY	0	-0.053	-0.030	17.085	0.008	0.008	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.836	-0.911	18.272	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	116	GLU	-1	-0.873	-0.949	20.068	-0.149	-0.149	0.000	0.000	0.000	0.000
114	A	117	ILE	0	0.005	0.019	21.411	0.016	0.016	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.023	0.016	23.161	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	119	VAL	0	0.009	0.004	22.540	0.007	0.007	0.000	0.000	0.000	0.000
117	A	120	LEU	0	0.044	0.020	25.624	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.775	-0.835	24.437	-0.147	-0.147	0.000	0.000	0.000	0.000
119	A	122	PRO	0	-0.035	-0.007	26.152	0.005	0.005	0.000	0.000	0.000	0.000
120	A	123	PHE	0	0.032	-0.013	20.199	0.009	0.009	0.000	0.000	0.000	0.000
121	A	124	TYR	0	0.032	0.003	22.071	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.063	0.028	19.000	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	ASN	0	-0.082	-0.046	17.666	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	127	TYR	0	0.072	0.026	17.662	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	128	ASN	0	0.047	0.014	15.717	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	129	ALA	0	-0.049	-0.014	13.297	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	130	PHE	0	0.035	0.007	13.411	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	131	ALA	0	0.044	0.029	15.660	0.010	0.010	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.916	0.962	10.117	0.432	0.432	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.043	-0.020	11.038	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.002	0.002	12.143	0.030	0.030	0.000	0.000	0.000	0.000
132	A	135	GLY	0	-0.028	-0.002	13.136	0.016	0.016	0.000	0.000	0.000	0.000
133	A	136	VAL	0	-0.014	0.002	14.020	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	LYS	1	0.819	0.922	16.230	0.134	0.134	0.000	0.000	0.000	0.000
135	A	138	LEU	0	0.007	-0.002	17.957	0.025	0.025	0.000	0.000	0.000	0.000
136	A	139	ILE	0	0.010	-0.003	19.919	-0.022	-0.022	0.000	0.000	0.000	0.000
137	A	140	PRO	0	-0.028	-0.006	22.123	0.012	0.012	0.000	0.000	0.000	0.000
138	A	141	VAL	0	0.016	0.020	24.855	0.003	0.003	0.000	0.000	0.000	0.000
139	A	142	THR	0	-0.046	-0.040	28.119	0.003	0.003	0.000	0.000	0.000	0.000
140	A	143	ARG	1	0.855	0.943	29.416	0.083	0.083	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.978	0.992	32.129	0.085	0.085	0.000	0.000	0.000	0.000
142	A	145	MET	0	0.008	0.007	34.811	0.005	0.005	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.966	-0.990	36.379	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.949	-0.971	37.946	-0.062	-0.062	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.027	-0.013	39.149	0.002	0.002	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.059	-0.046	31.900	0.001	0.001	0.000	0.000	0.000	0.000
147	A	150	ALA	0	0.070	0.046	35.422	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	ILE	0	0.007	-0.006	34.594	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.018	0.027	32.993	0.003	0.003	0.000	0.000	0.000	0.000
150	A	153	GLN	0	0.045	-0.002	36.209	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.008	0.001	33.689	0.003	0.003	0.000	0.000	0.000	0.000
152	A	155	LEU	0	0.030	0.039	31.399	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	156	GLU	-1	-0.767	-0.918	32.627	-0.048	-0.048	0.000	0.000	0.000	0.000
154	A	157	SER	0	-0.119	-0.080	33.934	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	PHE	0	-0.035	-0.019	28.259	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	159	ILE	0	-0.025	0.012	28.731	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	160	ASN	0	-0.018	-0.016	25.960	0.006	0.006	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.866	-0.949	29.064	-0.049	-0.049	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.840	0.926	20.483	0.088	0.088	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.008	0.016	24.821	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.913	0.933	24.883	0.041	0.041	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.017	0.000	26.577	0.008	0.008	0.000	0.000	0.000	0.000
163	A	166	ILE	0	-0.025	0.008	26.983	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.010	0.003	23.436	0.006	0.006	0.000	0.000	0.000	0.000
165	A	168	LEU	0	-0.005	-0.010	26.924	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	169	SER	0	-0.007	0.006	28.125	0.004	0.004	0.000	0.000	0.000	0.000
167	A	170	ASN	0	-0.016	-0.007	29.844	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	171	PRO	0	0.073	0.018	33.616	0.003	0.003	0.000	0.000	0.000	0.000
169	A	172	CYS	0	-0.087	0.000	29.658	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	173	ASN	0	-0.026	0.001	26.629	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	174	PRO	0	-0.017	-0.030	27.006	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	175	THR	0	0.020	-0.010	29.513	0.003	0.003	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.057	0.036	32.634	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	VAL	0	-0.024	-0.006	33.975	0.004	0.004	0.000	0.000	0.000	0.000
175	A	178	VAL	0	0.003	-0.020	35.556	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	TYR	0	-0.046	-0.001	33.597	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.066	0.030	38.614	0.002	0.002	0.000	0.000	0.000	0.000
178	A	181	LYS	1	0.944	0.963	41.097	0.020	0.020	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.886	-0.946	42.601	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	183	GLU	-1	-0.881	-0.950	39.221	-0.041	-0.041	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.011	0.003	34.557	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	185	ARG	1	0.964	0.975	38.564	0.020	0.020	0.000	0.000	0.000	0.000
183	A	186	TYR	0	0.029	0.023	37.868	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	LEU	0	0.008	-0.006	33.255	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.016	-0.009	35.858	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	GLU	-1	-0.944	-0.982	37.549	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	190	ILE	0	-0.052	-0.014	34.679	0.001	0.001	0.000	0.000	0.000	0.000
188	A	191	ALA	0	-0.006	-0.002	33.423	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	192	GLU	-1	-0.876	-0.896	34.814	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	193	ARG	1	0.865	0.948	37.629	0.035	0.035	0.000	0.000	0.000	0.000
191	A	194	HIS	0	-0.043	-0.024	33.875	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	GLY	0	-0.027	0.000	33.680	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	LEU	0	-0.067	-0.025	29.320	0.000	0.000	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.019	-0.019	28.803	0.004	0.004	0.000	0.000	0.000	0.000
195	A	198	LEU	0	-0.003	-0.004	29.569	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	199	ILE	0	-0.017	-0.012	25.078	0.004	0.004	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.028	-0.001	28.925	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	201	ASP	-1	-0.816	-0.898	26.509	-0.044	-0.044	0.000	0.000	0.000	0.000
199	A	202	GLU	-1	-0.727	-0.861	29.406	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	203	VAL	0	0.011	0.010	28.018	0.003	0.003	0.000	0.000	0.000	0.000
201	A	204	TYR	0	-0.060	-0.071	28.045	0.001	0.001	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.036	0.032	33.837	0.001	0.001	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.761	-0.859	36.872	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	207	ILE	0	-0.068	-0.015	35.094	0.000	0.000	0.000	0.000	0.000	0.000
205	A	208	VAL	0	0.026	0.003	38.239	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	209	PHE	0	-0.058	-0.027	39.004	0.002	0.002	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.910	0.941	42.180	0.040	0.040	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.007	0.001	43.523	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	GLU	-1	-0.924	-0.947	45.374	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	213	PHE	0	-0.018	-0.013	36.741	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	ALA	0	-0.022	-0.018	41.050	0.002	0.002	0.000	0.000	0.000	0.000
212	A	215	SER	0	-0.005	-0.009	37.198	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	216	ALA	0	0.028	0.010	35.549	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.020	-0.006	35.925	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.037	-0.047	38.990	0.002	0.002	0.000	0.000	0.000	0.000
216	A	219	ILE	0	-0.086	-0.021	40.107	0.001	0.001	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.909	-0.962	40.410	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	221	SER	0	0.000	-0.036	38.274	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.885	-0.934	37.414	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.887	0.940	32.889	0.019	0.019	0.000	0.000	0.000	0.000
221	A	224	VAL	0	0.008	0.023	32.953	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.031	-0.008	28.653	0.004	0.004	0.000	0.000	0.000	0.000
223	A	226	VAL	0	0.012	0.008	30.988	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	227	ILE	0	-0.049	-0.006	26.401	0.003	0.003	0.000	0.000	0.000	0.000
225	A	228	ASP	-1	-0.780	-0.877	29.661	-0.023	-0.023	0.000	0.000	0.000	0.000
226	A	229	SER	0	-0.058	-0.114	28.089	0.003	0.003	0.000	0.000	0.000	0.000
227	A	230	VAL	0	0.039	0.029	30.696	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	231	SER	0	-0.033	-0.061	27.252	0.001	0.001	0.000	0.000	0.000	0.000
229	A	232	LLP	-1	-0.675	-0.697	24.122	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	233	LYS	1	0.860	0.955	32.233	0.020	0.020	0.000	0.000	0.000	0.000
231	A	234	PHE	0	0.028	0.017	34.799	0.000	0.000	0.000	0.000	0.000	0.000
232	A	235	SER	0	-0.042	-0.029	33.433	0.001	0.001	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.075	0.042	32.175	0.002	0.002	0.000	0.000	0.000	0.000
234	A	237	CYS	0	-0.041	-0.021	27.272	0.000	0.000	0.000	0.000	0.000	0.000
235	A	238	GLY	0	-0.022	-0.013	26.453	0.001	0.001	0.000	0.000	0.000	0.000
236	A	239	ALA	0	0.024	0.014	27.121	0.004	0.004	0.000	0.000	0.000	0.000
237	A	240	ARG	1	0.800	0.885	21.883	0.017	0.017	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.033	0.016	26.060	0.005	0.005	0.000	0.000	0.000	0.000
239	A	242	GLY	0	0.005	-0.006	28.306	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	243	CYS	0	-0.067	-0.009	29.095	0.004	0.004	0.000	0.000	0.000	0.000
241	A	244	LEU	0	0.006	0.016	26.504	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	245	ILE	0	0.011	-0.007	29.881	0.004	0.004	0.000	0.000	0.000	0.000
243	A	246	THR	0	-0.019	-0.023	32.127	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	247	ARG	1	0.888	0.939	34.684	0.012	0.012	0.000	0.000	0.000	0.000
245	A	248	ASN	0	-0.015	0.001	33.929	0.005	0.005	0.000	0.000	0.000	0.000
246	A	249	GLU	-1	-0.844	-0.947	34.487	0.010	0.010	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.920	-0.943	33.496	0.020	0.020	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.039	-0.010	28.728	0.004	0.004	0.000	0.000	0.000	0.000
249	A	252	ILE	0	0.047	0.031	29.763	0.003	0.003	0.000	0.000	0.000	0.000
250	A	253	SER	0	-0.059	-0.027	30.756	0.005	0.005	0.000	0.000	0.000	0.000
251	A	254	HIS	0	-0.016	-0.029	27.539	0.011	0.011	0.000	0.000	0.000	0.000
252	A	255	ALA	0	0.022	0.008	26.119	0.005	0.005	0.000	0.000	0.000	0.000
253	A	256	MET	0	-0.039	-0.017	26.237	0.005	0.005	0.000	0.000	0.000	0.000
254	A	257	LYS	1	0.936	0.969	25.815	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	258	LEU	0	-0.021	-0.002	21.073	0.010	0.010	0.000	0.000	0.000	0.000
256	A	259	ALA	0	-0.009	-0.008	22.697	0.006	0.006	0.000	0.000	0.000	0.000
257	A	260	GLN	0	-0.022	-0.018	25.111	0.006	0.006	0.000	0.000	0.000	0.000
258	A	261	GLY	0	-0.039	-0.002	21.857	0.005	0.005	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.809	0.917	20.901	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	263	LEU	0	-0.032	0.000	21.857	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	ALA	0	-0.053	-0.034	25.034	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	265	PRO	0	-0.008	0.026	25.273	0.002	0.002	0.000	0.000	0.000	0.000
263	A	266	PRO	0	0.031	0.009	25.479	0.003	0.003	0.000	0.000	0.000	0.000
264	A	267	LEU	0	-0.018	0.001	27.882	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	268	LEU	0	0.025	0.000	31.339	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	269	GLU	-1	-0.816	-0.897	28.803	0.009	0.009	0.000	0.000	0.000	0.000
267	A	270	GLN	0	-0.008	0.007	30.161	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	271	ILE	0	-0.002	-0.001	33.255	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	272	GLY	0	0.051	0.030	35.445	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	273	SER	0	-0.048	-0.065	33.241	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	274	VAL	0	-0.045	-0.007	35.842	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.016	0.015	38.952	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	276	LEU	0	-0.039	-0.017	35.383	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.010	-0.006	36.023	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	278	ASN	0	-0.020	-0.011	39.918	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	279	LEU	0	-0.065	-0.019	40.856	0.000	0.000	0.000	0.000	0.000	0.000
277	A	280	ASP	-1	-0.858	-0.932	44.358	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	281	ASP	-1	-0.867	-0.962	46.225	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	282	SER	0	-0.038	-0.010	47.258	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	283	PHE	0	0.023	0.013	39.634	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	284	PHE	0	0.010	-0.017	39.690	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	285	ASP	-1	-0.879	-0.932	43.752	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	286	PHE	0	0.002	0.007	43.203	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	287	VAL	0	-0.007	0.015	38.860	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.844	0.933	41.450	0.019	0.019	0.000	0.000	0.000	0.000
286	A	289	GLU	-1	-0.815	-0.934	42.638	-0.026	-0.026	0.000	0.000	0.000	0.000
287	A	290	THR	0	-0.012	0.001	41.409	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	291	TYR	0	-0.029	-0.041	35.834	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	292	ARG	1	0.867	0.954	40.702	0.024	0.024	0.000	0.000	0.000	0.000
290	A	293	GLU	-1	-0.911	-0.956	43.357	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	294	ARG	1	0.805	0.932	37.684	0.030	0.030	0.000	0.000	0.000	0.000
292	A	295	VAL	0	0.036	0.001	38.299	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	296	GLU	-1	-0.953	-0.977	40.801	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	297	THR	0	-0.043	-0.029	43.309	0.000	0.000	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.016	-0.012	38.199	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.012	-0.008	40.422	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	300	LYS	1	0.897	0.955	42.882	0.034	0.034	0.000	0.000	0.000	0.000
298	A	301	LYS	1	0.869	0.933	43.228	0.037	0.037	0.000	0.000	0.000	0.000
299	A	302	LEU	0	-0.012	-0.009	38.530	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	303	GLU	-1	-0.885	-0.931	42.724	-0.044	-0.044	0.000	0.000	0.000	0.000
301	A	304	GLU	-1	-0.905	-0.958	45.814	-0.036	-0.036	0.000	0.000	0.000	0.000
302	A	305	HIS	1	0.801	0.897	44.119	0.044	0.044	0.000	0.000	0.000	0.000
303	A	306	GLY	0	0.003	0.005	45.095	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.003	0.013	38.289	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	308	LYS	1	0.873	0.933	42.577	0.047	0.047	0.000	0.000	0.000	0.000
306	A	309	ARG	1	0.869	0.913	37.065	0.071	0.071	0.000	0.000	0.000	0.000
307	A	310	PHE	0	0.024	0.021	37.806	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	311	THR	0	-0.015	0.002	35.575	0.003	0.003	0.000	0.000	0.000	0.000
309	A	312	LYS	1	0.979	0.983	38.692	0.041	0.041	0.000	0.000	0.000	0.000
310	A	313	PRO	0	-0.004	0.022	36.818	0.000	0.000	0.000	0.000	0.000	0.000
311	A	314	SER	0	-0.015	-0.023	38.740	0.002	0.002	0.000	0.000	0.000	0.000
312	A	315	GLY	0	0.055	0.024	37.814	0.003	0.003	0.000	0.000	0.000	0.000
313	A	316	ALA	0	-0.031	-0.009	33.127	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	317	PHE	0	0.026	0.008	30.988	0.001	0.001	0.000	0.000	0.000	0.000
315	A	318	TYR	0	-0.059	-0.064	28.865	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	319	ILE	0	0.035	0.024	33.457	0.001	0.001	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.014	-0.002	31.718	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	321	ALA	0	0.004	-0.012	33.434	0.004	0.004	0.000	0.000	0.000	0.000
319	A	322	GLU	-1	-0.831	-0.900	33.706	-0.083	-0.083	0.000	0.000	0.000	0.000
320	A	323	LEU	0	0.015	0.007	33.021	0.005	0.005	0.000	0.000	0.000	0.000
321	A	324	PRO	0	-0.030	-0.016	35.979	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	325	VAL	0	0.010	0.000	32.731	0.001	0.001	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.858	-0.907	31.269	-0.111	-0.111	0.000	0.000	0.000	0.000
324	A	327	ASP	-1	-0.891	-0.977	26.621	-0.149	-0.149	0.000	0.000	0.000	0.000
325	A	328	ALA	0	0.013	0.002	28.724	0.005	0.005	0.000	0.000	0.000	0.000
326	A	329	GLU	-1	-0.922	-0.981	21.516	-0.175	-0.175	0.000	0.000	0.000	0.000
327	A	330	GLU	-1	-0.793	-0.849	26.456	-0.116	-0.116	0.000	0.000	0.000	0.000
328	A	331	PHE	0	0.006	0.002	28.146	0.005	0.005	0.000	0.000	0.000	0.000
329	A	332	ALA	0	-0.007	-0.006	27.393	0.005	0.005	0.000	0.000	0.000	0.000
330	A	333	ARG	1	0.809	0.865	25.583	0.119	0.119	0.000	0.000	0.000	0.000
331	A	334	TRP	0	-0.022	-0.010	27.934	0.004	0.004	0.000	0.000	0.000	0.000
332	A	335	MET	0	-0.010	0.013	31.401	0.005	0.005	0.000	0.000	0.000	0.000
333	A	336	LEU	0	-0.042	0.015	27.357	0.005	0.005	0.000	0.000	0.000	0.000
334	A	337	THR	0	-0.092	-0.061	28.189	0.002	0.002	0.000	0.000	0.000	0.000
335	A	338	ASP	-1	-0.921	-0.959	31.044	-0.069	-0.069	0.000	0.000	0.000	0.000
336	A	339	PHE	0	0.046	0.036	34.416	0.003	0.003	0.000	0.000	0.000	0.000
337	A	340	ASN	0	-0.014	-0.022	35.932	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	341	MET	0	-0.002	0.031	38.587	0.001	0.001	0.000	0.000	0.000	0.000
339	A	342	ASP	-1	-0.875	-0.943	42.012	-0.038	-0.038	0.000	0.000	0.000	0.000
340	A	343	GLY	0	-0.009	-0.002	40.111	0.001	0.001	0.000	0.000	0.000	0.000
341	A	344	GLU	-1	-0.898	-0.942	38.438	-0.040	-0.040	0.000	0.000	0.000	0.000
342	A	345	THR	0	0.008	-0.028	33.595	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	346	THR	0	-0.023	-0.033	34.188	0.003	0.003	0.000	0.000	0.000	0.000
344	A	347	MET	0	-0.036	0.007	27.337	-0.006	-0.006	0.000	0.000	0.000	0.000
345	A	348	VAL	0	0.032	0.012	29.936	0.004	0.004	0.000	0.000	0.000	0.000
346	A	349	ALA	0	-0.017	-0.018	25.672	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	350	PRO	0	0.022	0.019	24.551	0.003	0.003	0.000	0.000	0.000	0.000
348	A	351	LEU	0	0.013	-0.007	24.949	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	352	ARG	1	0.983	1.010	20.176	0.206	0.206	0.000	0.000	0.000	0.000
350	A	353	GLY	0	-0.019	-0.023	20.329	-0.013	-0.013	0.000	0.000	0.000	0.000
351	A	354	PHE	0	-0.072	-0.037	20.519	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	355	TYR	0	-0.025	0.000	22.730	0.011	0.011	0.000	0.000	0.000	0.000
353	A	356	LEU	0	-0.049	-0.033	18.064	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	357	THR	0	-0.026	-0.047	20.878	-0.022	-0.022	0.000	0.000	0.000	0.000
355	A	358	PRO	0	-0.029	-0.025	20.876	0.004	0.004	0.000	0.000	0.000	0.000
356	A	359	GLY	0	-0.009	-0.003	22.873	0.011	0.011	0.000	0.000	0.000	0.000
357	A	360	LEU	0	-0.021	-0.001	25.637	0.012	0.012	0.000	0.000	0.000	0.000
358	A	361	GLY	0	0.067	0.021	25.773	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	362	LYS	1	0.812	0.902	26.962	0.130	0.130	0.000	0.000	0.000	0.000
360	A	363	LYS	1	0.955	0.999	27.943	0.085	0.085	0.000	0.000	0.000	0.000
361	A	364	GLU	-1	-0.851	-0.934	29.872	-0.088	-0.088	0.000	0.000	0.000	0.000
362	A	365	ILE	0	-0.011	-0.005	29.232	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	366	ARG	1	0.868	0.939	25.934	0.082	0.082	0.000	0.000	0.000	0.000
364	A	367	ILE	0	0.002	0.000	30.390	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	368	ALA	0	-0.021	-0.013	30.310	0.002	0.002	0.000	0.000	0.000	0.000
366	A	369	CYS	0	-0.023	-0.007	32.424	0.001	0.001	0.000	0.000	0.000	0.000
367	A	370	VAL	0	-0.032	-0.027	31.740	0.003	0.003	0.000	0.000	0.000	0.000
368	A	371	LEU	0	0.028	0.020	35.055	0.001	0.001	0.000	0.000	0.000	0.000
369	A	372	GLU	-1	-0.844	-0.918	37.798	-0.028	-0.028	0.000	0.000	0.000	0.000
370	A	373	LYS	1	0.996	0.981	41.522	0.024	0.024	0.000	0.000	0.000	0.000
371	A	374	ASP	-1	-0.850	-0.928	43.425	-0.029	-0.029	0.000	0.000	0.000	0.000
372	A	375	LEU	0	-0.038	-0.024	39.671	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	376	LEU	0	-0.021	0.002	37.210	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	377	SER	0	0.003	-0.004	40.292	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	378	ARG	1	0.920	0.972	42.258	0.038	0.038	0.000	0.000	0.000	0.000
376	A	379	ALA	0	0.009	0.000	37.244	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	380	ILE	0	0.002	0.010	37.854	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	381	ASP	-1	-0.849	-0.925	40.129	-0.041	-0.041	0.000	0.000	0.000	0.000
379	A	382	VAL	0	-0.010	0.001	38.326	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	383	LEU	0	-0.015	-0.003	34.615	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	384	MET	0	-0.040	-0.032	38.195	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	385	GLU	-1	-0.812	-0.869	40.880	-0.046	-0.046	0.000	0.000	0.000	0.000
383	A	386	GLY	0	0.041	-0.005	38.333	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	387	LEU	0	-0.017	-0.022	36.702	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	388	LYS	1	0.816	0.886	38.848	0.045	0.045	0.000	0.000	0.000	0.000
386	A	389	MET	0	-0.050	-0.019	39.642	0.001	0.001	0.000	0.000	0.000	0.000
387	A	390	PHE	0	-0.020	-0.003	33.000	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	391	CYS	0	-0.052	-0.015	38.391	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	392	SER	0	-0.036	-0.005	40.418	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PHE)