FMO DATABASE

FMODB ID: 52VVZ

Calculation Name: 3EHK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: A

ChEMBL ID:

UniProt ID: Q43607

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptAll
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	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6388823.099205
FMO2-HF: Nuclear repulsion	6238210.800898
FMO2-HF: Total energy	-150612.298307
FMO2-MP2: Total energy	-151059.37457

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(A:10:ASN)

Summations of interaction energy for fragment #1(A:10:ASN)

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.
-4.397	-0.824	0.043	-1.615	-2	0.004

Interaction energy analysis for fragmet #1(A:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.036

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	12	CYS	0	-0.057	-0.013	3.684	-3.379	-0.682	0.027	-1.401	-1.322	0.004
4	A	13	GLN	0	-0.055	-0.003	3.271	-0.959	-0.180	0.017	-0.210	-0.587	0.000
5	A	14	LEU	0	-0.034	-0.006	5.057	0.058	0.155	-0.001	-0.004	-0.091	0.000
6	A	15	ASN	0	0.014	-0.018	7.660	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	16	GLN	0	-0.025	-0.006	10.321	0.059	0.059	0.000	0.000	0.000	0.000
8	A	17	LEU	0	-0.002	0.010	12.920	0.048	0.048	0.000	0.000	0.000	0.000
9	A	18	GLN	0	-0.015	-0.018	15.425	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	19	ALA	0	-0.044	-0.017	18.968	0.053	0.053	0.000	0.000	0.000	0.000
11	A	20	ARG	1	0.741	0.844	16.621	-0.325	-0.325	0.000	0.000	0.000	0.000
12	A	21	GLU	-1	-0.745	-0.873	23.035	0.186	0.186	0.000	0.000	0.000	0.000
13	A	22	PRO	0	-0.040	-0.026	23.792	0.012	0.012	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.862	-0.922	20.775	0.302	0.302	0.000	0.000	0.000	0.000
15	A	24	ASN	0	-0.058	-0.025	22.083	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.826	0.880	26.105	-0.180	-0.180	0.000	0.000	0.000	0.000
17	A	26	ILE	0	0.012	0.036	28.996	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	27	GLN	0	0.008	-0.015	31.531	0.002	0.002	0.000	0.000	0.000	0.000
19	A	28	ALA	0	0.005	0.003	35.139	0.007	0.007	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.819	-0.903	37.218	0.125	0.125	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.024	0.002	39.557	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	31	GLY	0	0.021	-0.005	36.750	0.003	0.003	0.000	0.000	0.000	0.000
23	A	32	GLN	0	-0.010	0.016	33.288	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.014	-0.001	27.700	0.006	0.006	0.000	0.000	0.000	0.000
25	A	34	GLU	-1	-0.764	-0.830	27.663	0.193	0.193	0.000	0.000	0.000	0.000
26	A	35	THR	0	-0.010	-0.023	22.760	0.013	0.013	0.000	0.000	0.000	0.000
27	A	36	TRP	0	-0.017	-0.001	19.712	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	37	ASN	0	-0.010	-0.008	17.646	0.140	0.140	0.000	0.000	0.000	0.000
29	A	38	PHE	0	0.028	-0.002	14.538	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	39	ASN	0	-0.004	0.002	13.032	0.302	0.302	0.000	0.000	0.000	0.000
31	A	40	GLN	0	0.016	0.026	12.193	0.035	0.035	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.036	0.007	9.244	0.188	0.188	0.000	0.000	0.000	0.000
33	A	42	ASP	-1	-0.749	-0.874	9.592	0.655	0.655	0.000	0.000	0.000	0.000
34	A	43	PHE	0	-0.002	-0.005	11.800	0.139	0.139	0.000	0.000	0.000	0.000
35	A	44	GLN	0	-0.041	-0.034	8.050	0.650	0.650	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.007	-0.009	8.155	0.159	0.159	0.000	0.000	0.000	0.000
37	A	47	GLY	0	0.039	0.032	10.384	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	48	VAL	0	-0.075	-0.046	11.193	-0.293	-0.293	0.000	0.000	0.000	0.000
39	A	49	ALA	0	0.027	0.018	14.524	0.048	0.048	0.000	0.000	0.000	0.000
40	A	50	ALA	0	-0.002	-0.001	17.287	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	51	SER	0	0.028	0.013	20.803	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.738	0.831	24.378	-0.202	-0.202	0.000	0.000	0.000	0.000
43	A	53	ILE	0	-0.003	0.014	27.821	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	54	THR	0	0.021	0.002	30.608	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	55	ILE	0	0.001	0.014	34.248	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	56	GLN	0	-0.005	-0.011	37.149	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.917	0.948	40.660	-0.093	-0.093	0.000	0.000	0.000	0.000
48	A	58	ASN	0	-0.002	0.000	43.636	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	59	GLY	0	0.062	0.041	40.591	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	LEU	0	-0.029	-0.032	39.197	0.002	0.002	0.000	0.000	0.000	0.000
51	A	61	HIS	0	-0.054	-0.017	30.158	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	62	LEU	0	0.032	0.003	35.142	0.002	0.002	0.000	0.000	0.000	0.000
53	A	63	PRO	0	-0.015	-0.004	33.822	0.015	0.015	0.000	0.000	0.000	0.000
54	A	64	SER	0	0.013	0.004	29.359	0.009	0.009	0.000	0.000	0.000	0.000
55	A	65	TYR	0	0.044	0.035	26.563	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	66	SER	0	-0.027	-0.027	22.410	0.024	0.024	0.000	0.000	0.000	0.000
57	A	67	ASN	0	0.013	-0.011	18.047	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	68	ALA	0	0.035	0.029	18.315	0.047	0.047	0.000	0.000	0.000	0.000
59	A	69	PRO	0	-0.012	0.008	18.910	-0.079	-0.079	0.000	0.000	0.000	0.000
60	A	70	GLN	0	0.002	0.002	20.604	0.028	0.028	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.031	-0.009	22.980	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	72	ILE	0	0.006	0.002	24.935	0.012	0.012	0.000	0.000	0.000	0.000
63	A	73	TYR	0	0.013	0.030	27.668	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	74	ILE	0	-0.027	-0.008	29.392	0.001	0.001	0.000	0.000	0.000	0.000
65	A	75	VAL	0	-0.007	-0.019	30.544	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	76	GLN	0	-0.020	-0.013	33.144	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	77	GLY	0	0.032	0.025	36.800	0.008	0.008	0.000	0.000	0.000	0.000
68	A	78	ARG	1	0.817	0.875	39.501	-0.105	-0.105	0.000	0.000	0.000	0.000
69	A	79	GLY	0	0.065	0.035	39.507	0.001	0.001	0.000	0.000	0.000	0.000
70	A	80	VAL	0	-0.039	-0.011	40.082	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	81	LEU	0	0.000	0.001	32.444	0.005	0.005	0.000	0.000	0.000	0.000
72	A	82	GLY	0	0.039	0.017	36.836	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	83	ALA	0	-0.027	-0.022	33.540	0.009	0.009	0.000	0.000	0.000	0.000
74	A	84	VAL	0	-0.032	-0.004	34.266	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	85	PHE	0	-0.020	-0.024	32.701	0.018	0.018	0.000	0.000	0.000	0.000
76	A	86	SER	0	0.019	0.004	34.365	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	87	GLY	0	0.024	0.008	36.358	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	CYS	0	-0.005	0.004	36.709	0.006	0.006	0.000	0.000	0.000	0.000
79	A	89	PRO	0	0.074	0.033	40.406	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	90	GLU	-1	-0.891	-0.935	42.395	0.157	0.157	0.000	0.000	0.000	0.000
81	A	91	THR	0	-0.068	-0.048	43.495	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	92	PHE	0	-0.051	-0.014	44.800	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	93	GLU	-1	-0.797	-0.889	47.569	0.105	0.105	0.000	0.000	0.000	0.000
84	A	94	GLU	-1	-0.839	-0.908	50.718	0.089	0.089	0.000	0.000	0.000	0.000
85	A	95	SER	0	-0.025	-0.006	54.078	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	96	GLN	0	-0.044	-0.024	56.865	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	167	LEU	0	-0.021	-0.007	54.429	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	168	ASP	-1	-0.891	-0.968	48.503	0.123	0.123	0.000	0.000	0.000	0.000
89	A	169	ARG	1	0.810	0.867	48.322	-0.110	-0.110	0.000	0.000	0.000	0.000
90	A	170	HIS	0	-0.033	-0.011	43.260	0.001	0.001	0.000	0.000	0.000	0.000
91	A	171	GLN	0	0.031	0.008	38.641	0.006	0.006	0.000	0.000	0.000	0.000
92	A	172	LYS	1	0.866	0.939	40.300	-0.154	-0.154	0.000	0.000	0.000	0.000
93	A	173	THR	0	0.037	0.038	39.901	0.014	0.014	0.000	0.000	0.000	0.000
94	A	174	ARG	1	0.842	0.916	36.318	-0.197	-0.197	0.000	0.000	0.000	0.000
95	A	175	ARG	1	0.975	0.999	38.981	-0.118	-0.118	0.000	0.000	0.000	0.000
96	A	176	ILE	0	-0.050	-0.028	35.484	0.003	0.003	0.000	0.000	0.000	0.000
97	A	177	ARG	1	0.845	0.919	37.404	-0.144	-0.144	0.000	0.000	0.000	0.000
98	A	178	GLU	-1	-0.816	-0.904	36.284	0.134	0.134	0.000	0.000	0.000	0.000
99	A	179	GLY	0	-0.015	-0.018	34.474	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	180	ASP	-1	-0.764	-0.868	33.922	0.173	0.173	0.000	0.000	0.000	0.000
101	A	181	VAL	0	0.005	0.001	27.614	0.007	0.007	0.000	0.000	0.000	0.000
102	A	182	VAL	0	-0.028	-0.017	30.304	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	183	ALA	0	0.032	0.006	27.162	0.024	0.024	0.000	0.000	0.000	0.000
104	A	184	ILE	0	-0.022	-0.009	26.554	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	185	PRO	0	0.021	-0.001	24.795	0.041	0.041	0.000	0.000	0.000	0.000
106	A	186	ALA	0	0.055	0.039	21.922	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	187	GLY	0	-0.031	-0.018	24.041	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	188	VAL	0	-0.044	-0.022	26.886	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	189	ALA	0	0.009	0.008	29.039	0.015	0.015	0.000	0.000	0.000	0.000
110	A	190	TYR	0	-0.032	-0.043	27.357	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	191	TRP	0	0.046	0.045	32.963	0.007	0.007	0.000	0.000	0.000	0.000
112	A	192	SER	0	-0.031	-0.027	34.420	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	193	TYR	0	0.048	0.014	36.766	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	194	ASN	0	-0.071	-0.042	39.705	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	195	ASP	-1	-0.872	-0.948	41.085	0.115	0.115	0.000	0.000	0.000	0.000
116	A	196	GLY	0	-0.038	-0.018	43.887	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	197	ASP	-1	-0.852	-0.912	44.836	0.101	0.101	0.000	0.000	0.000	0.000
118	A	198	GLN	0	-0.014	-0.005	41.239	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	199	GLU	-1	-0.851	-0.920	38.611	0.135	0.135	0.000	0.000	0.000	0.000
120	A	200	LEU	0	-0.063	-0.008	35.921	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	201	VAL	0	0.009	0.006	32.215	0.008	0.008	0.000	0.000	0.000	0.000
122	A	202	ALA	0	0.001	-0.010	30.650	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	203	VAL	0	-0.019	0.009	25.607	0.008	0.008	0.000	0.000	0.000	0.000
124	A	204	ASN	0	-0.053	-0.026	25.225	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	205	LEU	0	0.015	0.004	19.870	0.018	0.018	0.000	0.000	0.000	0.000
126	A	206	PHE	0	0.017	-0.005	19.087	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	207	HIS	0	0.027	0.008	14.637	0.196	0.196	0.000	0.000	0.000	0.000
128	A	208	VAL	0	0.010	-0.004	12.723	-0.021	-0.021	0.000	0.000	0.000	0.000
129	A	209	SER	0	0.024	0.025	10.803	0.060	0.060	0.000	0.000	0.000	0.000
130	A	210	SER	0	-0.051	-0.008	12.591	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	211	ASP	-1	-0.849	-0.938	15.883	0.884	0.884	0.000	0.000	0.000	0.000
132	A	212	HIS	0	-0.103	-0.063	17.029	-0.053	-0.053	0.000	0.000	0.000	0.000
133	A	213	ASN	0	-0.055	-0.038	14.963	-0.202	-0.202	0.000	0.000	0.000	0.000
134	A	214	GLN	0	-0.051	-0.025	16.374	0.039	0.039	0.000	0.000	0.000	0.000
135	A	215	LEU	0	-0.062	-0.014	17.654	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	216	ASP	-1	-0.757	-0.868	14.028	0.887	0.887	0.000	0.000	0.000	0.000
137	A	217	GLN	0	0.034	0.028	8.480	-0.382	-0.382	0.000	0.000	0.000	0.000
138	A	218	ASN	0	-0.045	-0.023	12.649	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	219	PRO	0	-0.001	0.017	15.899	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	220	ARG	1	0.834	0.893	18.167	-0.747	-0.747	0.000	0.000	0.000	0.000
141	A	221	LYS	1	0.870	0.948	21.874	-0.337	-0.337	0.000	0.000	0.000	0.000
142	A	222	PHE	0	-0.015	0.007	23.437	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	223	TYR	0	0.015	-0.031	28.069	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	224	LEU	0	-0.007	-0.015	31.630	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	225	ALA	0	0.014	0.002	34.885	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	226	GLY	0	0.036	0.021	36.074	0.009	0.009	0.000	0.000	0.000	0.000
147	A	227	ASN	0	-0.022	-0.007	35.705	0.019	0.019	0.000	0.000	0.000	0.000
148	A	228	PRO	0	-0.041	-0.002	31.373	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	229	GLU	-1	-0.833	-0.923	30.095	0.219	0.219	0.000	0.000	0.000	0.000
150	A	230	ASN	0	-0.071	-0.050	25.944	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	231	GLU	-1	-0.754	-0.846	25.306	0.339	0.339	0.000	0.000	0.000	0.000
152	A	232	PHE	0	0.002	0.009	20.301	0.013	0.013	0.000	0.000	0.000	0.000
153	A	233	ASN	0	0.015	0.016	21.415	0.032	0.032	0.000	0.000	0.000	0.000
154	A	234	GLN	0	0.052	0.005	22.531	-0.057	-0.057	0.000	0.000	0.000	0.000
155	A	235	GLN	0	-0.027	-0.022	23.942	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	236	GLY	0	0.054	0.046	24.561	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	237	GLN	0	-0.086	-0.034	18.733	0.052	0.052	0.000	0.000	0.000	0.000
158	A	268	GLY	0	0.060	0.033	31.081	0.005	0.005	0.000	0.000	0.000	0.000
159	A	269	ASN	0	-0.040	-0.032	32.027	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	270	ASN	0	-0.068	-0.035	32.194	0.023	0.023	0.000	0.000	0.000	0.000
161	A	271	VAL	0	0.027	0.004	30.475	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	272	PHE	0	0.007	0.006	33.141	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	273	SER	0	-0.057	-0.035	34.784	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	274	GLY	0	0.010	0.020	34.301	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	275	PHE	0	-0.037	-0.009	35.135	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	276	ASN	0	0.016	0.003	38.258	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	277	THR	0	0.022	-0.013	41.577	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	278	GLN	0	-0.015	-0.009	43.847	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	279	LEU	0	0.005	0.002	41.189	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	280	LEU	0	-0.017	-0.004	40.222	0.001	0.001	0.000	0.000	0.000	0.000
171	A	281	ALA	0	0.014	0.000	43.193	0.000	0.000	0.000	0.000	0.000	0.000
172	A	282	GLN	0	-0.016	-0.005	46.748	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	283	ALA	0	-0.049	-0.025	43.230	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	284	LEU	0	-0.043	-0.024	42.331	0.002	0.002	0.000	0.000	0.000	0.000
175	A	285	ASN	0	-0.069	-0.023	46.007	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	286	VAL	0	0.001	0.013	47.608	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	287	ASN	0	0.023	0.016	50.142	0.003	0.003	0.000	0.000	0.000	0.000
178	A	288	GLU	-1	-0.730	-0.868	48.357	0.111	0.111	0.000	0.000	0.000	0.000
179	A	289	GLU	-1	-0.923	-0.956	47.852	0.104	0.104	0.000	0.000	0.000	0.000
180	A	290	THR	0	-0.021	-0.027	48.198	0.004	0.004	0.000	0.000	0.000	0.000
181	A	291	ALA	0	0.054	0.030	44.669	0.006	0.006	0.000	0.000	0.000	0.000
182	A	292	ARG	1	0.866	0.907	43.457	-0.103	-0.103	0.000	0.000	0.000	0.000
183	A	293	ASN	0	-0.037	-0.032	43.332	0.006	0.006	0.000	0.000	0.000	0.000
184	A	294	LEU	0	-0.017	0.017	40.971	0.005	0.005	0.000	0.000	0.000	0.000
185	A	295	GLN	0	-0.055	-0.025	39.077	0.002	0.002	0.000	0.000	0.000	0.000
186	A	296	GLY	0	0.029	0.025	38.632	0.008	0.008	0.000	0.000	0.000	0.000
187	A	297	GLN	0	0.008	0.008	39.588	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	298	ASN	0	-0.051	-0.024	40.605	0.002	0.002	0.000	0.000	0.000	0.000
189	A	299	ASP	-1	-0.847	-0.910	39.657	0.152	0.152	0.000	0.000	0.000	0.000
190	A	300	ASN	0	-0.022	-0.032	39.757	0.005	0.005	0.000	0.000	0.000	0.000
191	A	301	ARG	1	0.806	0.897	39.533	-0.148	-0.148	0.000	0.000	0.000	0.000
192	A	302	ASN	0	0.015	0.014	34.507	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	303	GLN	0	-0.008	-0.034	29.791	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	304	ILE	0	-0.056	-0.021	33.217	0.003	0.003	0.000	0.000	0.000	0.000
195	A	305	ILE	0	0.010	0.017	36.823	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	306	GLN	0	0.018	-0.004	40.483	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	307	VAL	0	0.015	0.011	43.821	0.000	0.000	0.000	0.000	0.000	0.000
198	A	308	ARG	1	0.914	0.965	46.284	-0.093	-0.093	0.000	0.000	0.000	0.000
199	A	309	GLY	0	-0.018	-0.022	49.615	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	310	ASN	0	-0.010	-0.016	48.926	0.002	0.002	0.000	0.000	0.000	0.000
201	A	311	LEU	0	-0.002	0.011	43.374	0.000	0.000	0.000	0.000	0.000	0.000
202	A	312	ASP	-1	-0.989	-0.991	47.474	0.099	0.099	0.000	0.000	0.000	0.000
203	A	313	PHE	0	0.047	0.016	44.765	0.004	0.004	0.000	0.000	0.000	0.000
204	A	314	VAL	0	0.013	0.031	48.231	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	315	GLN	0	-0.069	-0.035	46.026	0.002	0.002	0.000	0.000	0.000	0.000
206	A	316	PRO	0	0.011	-0.003	46.288	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	317	PRO	0	-0.043	-0.013	48.790	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	318	ARG	1	0.943	0.975	51.212	-0.078	-0.078	0.000	0.000	0.000	0.000
209	A	349	LEU	0	0.023	0.025	45.893	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	350	GLU	-1	-0.931	-0.997	41.158	0.141	0.141	0.000	0.000	0.000	0.000
211	A	351	GLU	-1	-0.914	-0.954	42.031	0.118	0.118	0.000	0.000	0.000	0.000
212	A	352	THR	0	-0.030	-0.011	39.871	0.004	0.004	0.000	0.000	0.000	0.000
213	A	353	PHE	0	0.003	-0.008	35.956	0.007	0.007	0.000	0.000	0.000	0.000
214	A	355	SER	0	-0.018	-0.015	38.535	0.002	0.002	0.000	0.000	0.000	0.000
215	A	356	LEU	0	-0.031	0.014	32.622	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	357	ARG	1	0.868	0.903	34.980	-0.167	-0.167	0.000	0.000	0.000	0.000
217	A	358	LEU	0	0.051	0.020	31.653	0.007	0.007	0.000	0.000	0.000	0.000
218	A	359	LYS	1	0.803	0.900	31.797	-0.158	-0.158	0.000	0.000	0.000	0.000
219	A	360	GLU	-1	-0.749	-0.824	32.255	0.153	0.153	0.000	0.000	0.000	0.000
220	A	361	ASN	0	-0.095	-0.067	33.627	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	362	ILE	0	0.061	0.036	29.495	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	363	GLY	0	0.046	0.038	34.141	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	364	ASN	0	-0.088	-0.056	35.573	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	365	PRO	0	-0.003	-0.027	38.484	0.002	0.002	0.000	0.000	0.000	0.000
225	A	366	GLU	-1	-0.852	-0.913	39.616	0.094	0.094	0.000	0.000	0.000	0.000
226	A	367	ARG	1	0.788	0.879	36.522	-0.140	-0.140	0.000	0.000	0.000	0.000
227	A	368	ALA	0	-0.013	0.024	35.366	0.011	0.011	0.000	0.000	0.000	0.000
228	A	369	ASP	-1	-0.812	-0.894	32.781	0.133	0.133	0.000	0.000	0.000	0.000
229	A	370	ILE	0	-0.002	0.003	30.931	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	371	PHE	0	0.006	-0.017	35.030	0.003	0.003	0.000	0.000	0.000	0.000
231	A	372	SER	0	0.017	0.016	37.616	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	373	PRO	0	0.021	-0.002	39.357	0.000	0.000	0.000	0.000	0.000	0.000
233	A	374	ARG	1	0.880	0.936	41.061	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	375	ALA	0	0.010	0.013	35.803	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	376	GLY	0	0.057	0.021	35.093	0.001	0.001	0.000	0.000	0.000	0.000
236	A	377	ARG	1	0.842	0.932	35.048	-0.113	-0.113	0.000	0.000	0.000	0.000
237	A	378	ILE	0	0.011	0.005	28.931	0.002	0.002	0.000	0.000	0.000	0.000
238	A	379	SER	0	-0.004	-0.011	31.619	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	380	THR	0	-0.035	-0.025	27.524	0.014	0.014	0.000	0.000	0.000	0.000
240	A	381	LEU	0	-0.040	-0.016	27.536	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	382	ASN	0	0.084	0.029	26.264	0.025	0.025	0.000	0.000	0.000	0.000
242	A	383	SER	0	-0.012	-0.034	26.534	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	384	HIS	0	-0.048	-0.014	28.721	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	385	ASN	0	-0.028	0.002	30.770	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	386	LEU	0	-0.005	-0.009	29.323	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	387	PRO	0	0.024	-0.001	29.805	0.020	0.020	0.000	0.000	0.000	0.000
247	A	388	ILE	0	-0.008	-0.002	27.596	0.010	0.010	0.000	0.000	0.000	0.000
248	A	389	LEU	0	0.003	0.012	25.133	0.022	0.022	0.000	0.000	0.000	0.000
249	A	390	ARG	1	0.980	0.990	24.508	-0.199	-0.199	0.000	0.000	0.000	0.000
250	A	391	PHE	0	-0.062	-0.021	25.030	0.015	0.015	0.000	0.000	0.000	0.000
251	A	392	LEU	0	0.010	0.002	22.507	0.016	0.016	0.000	0.000	0.000	0.000
252	A	393	ARG	1	0.864	0.926	18.761	-0.387	-0.387	0.000	0.000	0.000	0.000
253	A	394	LEU	0	-0.022	0.006	18.756	0.072	0.072	0.000	0.000	0.000	0.000
254	A	395	SER	0	-0.010	-0.017	21.126	-0.065	-0.065	0.000	0.000	0.000	0.000
255	A	396	ALA	0	-0.014	-0.012	22.497	0.031	0.031	0.000	0.000	0.000	0.000
256	A	397	GLU	-1	-0.781	-0.838	24.917	0.148	0.148	0.000	0.000	0.000	0.000
257	A	398	ARG	1	0.784	0.874	27.103	-0.132	-0.132	0.000	0.000	0.000	0.000
258	A	399	GLY	0	0.050	0.035	29.811	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	400	PHE	0	-0.066	-0.046	31.062	0.002	0.002	0.000	0.000	0.000	0.000
260	A	401	PHE	0	0.014	0.032	29.660	-0.009	-0.009	0.000	0.000	0.000	0.000
261	A	402	TYR	0	-0.071	-0.031	34.189	0.001	0.001	0.000	0.000	0.000	0.000
262	A	403	ARG	1	0.958	0.956	36.568	-0.043	-0.043	0.000	0.000	0.000	0.000
263	A	404	ASN	0	-0.031	0.003	35.233	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	405	GLY	0	0.033	0.032	35.235	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	406	ILE	0	-0.016	-0.022	30.179	0.001	0.001	0.000	0.000	0.000	0.000
266	A	407	TYR	0	-0.017	-0.042	25.956	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	408	SER	0	-0.065	-0.040	27.790	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	409	PRO	0	0.039	0.035	25.156	0.012	0.012	0.000	0.000	0.000	0.000
269	A	410	HIS	0	-0.055	-0.041	21.686	0.017	0.017	0.000	0.000	0.000	0.000
270	A	411	TRP	0	0.068	0.051	17.689	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	412	ASN	0	0.020	0.002	16.822	0.018	0.018	0.000	0.000	0.000	0.000
272	A	413	VAL	0	-0.027	-0.008	16.643	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	414	ASN	0	0.002	-0.004	16.262	-0.032	-0.032	0.000	0.000	0.000	0.000
274	A	415	ALA	0	0.008	0.007	15.477	0.091	0.091	0.000	0.000	0.000	0.000
275	A	416	HIS	0	0.071	0.046	9.351	-0.509	-0.509	0.000	0.000	0.000	0.000
276	A	417	SER	0	-0.017	-0.028	14.736	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	418	VAL	0	0.019	0.027	16.291	-0.051	-0.051	0.000	0.000	0.000	0.000
278	A	419	VAL	0	-0.030	-0.023	18.705	-0.027	-0.027	0.000	0.000	0.000	0.000
279	A	420	TYR	0	0.061	0.034	22.235	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	421	VAL	0	-0.006	0.000	24.974	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	422	ILE	0	-0.010	-0.007	28.171	0.000	0.000	0.000	0.000	0.000	0.000
282	A	423	ARG	1	0.856	0.897	31.241	-0.090	-0.090	0.000	0.000	0.000	0.000
283	A	424	GLY	0	-0.040	0.003	32.712	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	425	ASN	0	-0.018	-0.031	31.408	0.009	0.009	0.000	0.000	0.000	0.000
285	A	426	ALA	0	0.047	0.016	28.410	0.000	0.000	0.000	0.000	0.000	0.000
286	A	427	ARG	1	0.824	0.918	25.556	0.090	0.090	0.000	0.000	0.000	0.000
287	A	428	VAL	0	-0.009	-0.014	21.695	0.007	0.007	0.000	0.000	0.000	0.000
288	A	429	GLN	0	-0.066	-0.046	21.433	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	430	VAL	0	-0.015	-0.021	15.714	0.033	0.033	0.000	0.000	0.000	0.000
290	A	431	VAL	0	-0.029	-0.008	16.216	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	432	ASN	0	0.065	0.037	10.839	0.083	0.083	0.000	0.000	0.000	0.000
292	A	433	GLU	-1	-0.854	-0.938	8.155	-1.560	-1.560	0.000	0.000	0.000	0.000
293	A	434	ASN	0	-0.070	-0.033	10.152	0.084	0.084	0.000	0.000	0.000	0.000
294	A	435	GLY	0	-0.035	-0.010	14.159	0.066	0.066	0.000	0.000	0.000	0.000
295	A	436	ASP	-1	-0.902	-0.949	14.011	-0.576	-0.576	0.000	0.000	0.000	0.000
296	A	437	ALA	0	-0.023	-0.019	15.417	-0.009	-0.009	0.000	0.000	0.000	0.000
297	A	438	ILE	0	-0.012	-0.003	11.060	0.041	0.041	0.000	0.000	0.000	0.000
298	A	439	LEU	0	-0.025	-0.002	15.092	0.050	0.050	0.000	0.000	0.000	0.000
299	A	440	ASP	-1	-0.760	-0.854	18.207	-0.117	-0.117	0.000	0.000	0.000	0.000
300	A	441	GLN	0	0.025	0.013	21.866	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	442	GLU	-1	-0.850	-0.910	24.490	0.027	0.027	0.000	0.000	0.000	0.000
302	A	443	VAL	0	-0.025	0.013	23.535	0.004	0.004	0.000	0.000	0.000	0.000
303	A	444	GLN	0	-0.060	-0.061	26.649	0.002	0.002	0.000	0.000	0.000	0.000
304	A	445	GLN	0	-0.033	-0.032	28.695	0.009	0.009	0.000	0.000	0.000	0.000
305	A	446	GLY	0	-0.007	0.012	29.354	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	447	GLN	0	0.056	0.027	24.748	0.017	0.017	0.000	0.000	0.000	0.000
307	A	448	LEU	0	-0.025	-0.004	19.011	0.000	0.000	0.000	0.000	0.000	0.000
308	A	449	PHE	0	0.022	-0.007	19.135	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	450	ILE	0	0.025	0.015	14.072	0.055	0.055	0.000	0.000	0.000	0.000
310	A	451	VAL	0	-0.029	-0.006	16.314	-0.092	-0.092	0.000	0.000	0.000	0.000
311	A	452	PRO	0	0.045	0.012	10.816	0.106	0.106	0.000	0.000	0.000	0.000
312	A	453	GLN	0	0.020	0.003	11.210	-0.204	-0.204	0.000	0.000	0.000	0.000
313	A	454	ASN	0	-0.094	-0.066	12.132	-0.150	-0.150	0.000	0.000	0.000	0.000
314	A	455	HIS	0	0.005	0.028	9.955	-0.159	-0.159	0.000	0.000	0.000	0.000
315	A	456	GLY	0	-0.012	0.005	15.032	0.078	0.078	0.000	0.000	0.000	0.000
316	A	457	VAL	0	-0.008	-0.013	18.371	-0.015	-0.015	0.000	0.000	0.000	0.000
317	A	458	ILE	0	-0.008	-0.003	20.935	0.011	0.011	0.000	0.000	0.000	0.000
318	A	459	GLN	0	0.026	0.005	23.669	0.007	0.007	0.000	0.000	0.000	0.000
319	A	460	GLN	0	-0.024	-0.005	26.779	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	461	ALA	0	-0.009	0.013	30.404	0.001	0.001	0.000	0.000	0.000	0.000
321	A	462	GLY	0	0.082	0.033	32.590	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	463	ASN	0	-0.013	-0.030	34.868	0.002	0.002	0.000	0.000	0.000	0.000
323	A	464	GLN	0	-0.013	-0.011	37.019	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	465	GLY	0	-0.036	-0.002	36.091	0.006	0.006	0.000	0.000	0.000	0.000
325	A	466	PHE	0	0.006	-0.003	26.609	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	467	GLU	-1	-0.798	-0.869	32.062	0.108	0.108	0.000	0.000	0.000	0.000
327	A	468	TYR	0	-0.030	-0.032	26.203	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	469	PHE	0	0.038	0.011	24.374	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	470	ALA	0	0.008	-0.002	22.698	0.002	0.002	0.000	0.000	0.000	0.000
330	A	471	PHE	0	-0.017	-0.006	17.689	-0.020	-0.020	0.000	0.000	0.000	0.000
331	A	472	LYS	1	0.909	0.940	18.722	-0.197	-0.197	0.000	0.000	0.000	0.000
332	A	473	THR	0	0.028	0.023	14.254	-0.052	-0.052	0.000	0.000	0.000	0.000
333	A	474	GLU	-1	-0.774	-0.888	16.208	0.535	0.535	0.000	0.000	0.000	0.000
334	A	475	GLU	-1	-0.845	-0.877	18.777	0.268	0.268	0.000	0.000	0.000	0.000
335	A	476	ASN	0	-0.020	-0.032	22.355	-0.044	-0.044	0.000	0.000	0.000	0.000
336	A	477	ALA	0	-0.012	0.017	20.351	-0.019	-0.019	0.000	0.000	0.000	0.000
337	A	478	PHE	0	-0.024	-0.010	21.162	-0.037	-0.037	0.000	0.000	0.000	0.000
338	A	479	ILE	0	-0.002	-0.006	20.893	0.012	0.012	0.000	0.000	0.000	0.000
339	A	480	ASN	0	-0.021	0.001	22.108	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	481	THR	0	0.022	0.003	23.202	-0.014	-0.014	0.000	0.000	0.000	0.000
341	A	482	LEU	0	0.010	-0.008	23.023	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	483	ALA	0	0.041	0.012	27.099	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	484	GLY	0	0.048	0.028	30.412	0.010	0.010	0.000	0.000	0.000	0.000
344	A	485	ARG	1	0.830	0.923	33.023	-0.026	-0.026	0.000	0.000	0.000	0.000
345	A	486	THR	0	0.007	-0.009	30.971	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	487	SER	0	-0.020	-0.006	28.976	0.002	0.002	0.000	0.000	0.000	0.000
347	A	488	PHE	0	0.081	0.018	25.284	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	489	LEU	0	0.007	0.000	27.901	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	490	ARG	1	0.885	0.942	30.413	0.007	0.007	0.000	0.000	0.000	0.000
350	A	491	ALA	0	-0.012	0.007	30.157	0.003	0.003	0.000	0.000	0.000	0.000
351	A	492	LEU	0	0.006	0.028	28.042	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	493	PRO	0	0.027	0.011	32.032	0.005	0.005	0.000	0.000	0.000	0.000
353	A	494	ASP	-1	-0.837	-0.933	34.789	-0.053	-0.053	0.000	0.000	0.000	0.000
354	A	495	GLU	-1	-0.805	-0.896	36.272	-0.069	-0.069	0.000	0.000	0.000	0.000
355	A	496	VAL	0	0.002	0.015	30.675	-0.007	-0.007	0.000	0.000	0.000	0.000
356	A	497	LEU	0	-0.011	0.007	30.873	-0.010	-0.010	0.000	0.000	0.000	0.000
357	A	498	ALA	0	-0.016	-0.010	32.643	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	499	ASN	0	-0.044	-0.041	33.327	-0.008	-0.008	0.000	0.000	0.000	0.000
359	A	500	ALA	0	-0.026	-0.001	28.204	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	501	TYR	0	-0.020	-0.021	26.618	-0.014	-0.014	0.000	0.000	0.000	0.000
361	A	502	GLN	0	-0.019	0.006	30.886	0.000	0.000	0.000	0.000	0.000	0.000
362	A	503	ILE	0	-0.040	0.003	33.506	0.005	0.005	0.000	0.000	0.000	0.000
363	A	504	SER	0	0.008	-0.018	36.305	0.004	0.004	0.000	0.000	0.000	0.000
364	A	505	ARG	1	0.828	0.886	38.851	0.056	0.056	0.000	0.000	0.000	0.000
365	A	506	GLU	-1	-0.822	-0.898	40.550	-0.039	-0.039	0.000	0.000	0.000	0.000
366	A	507	GLN	0	0.090	0.048	36.952	0.002	0.002	0.000	0.000	0.000	0.000
367	A	508	ALA	0	0.016	0.019	35.729	0.000	0.000	0.000	0.000	0.000	0.000
368	A	509	ARG	1	0.878	0.918	36.554	0.040	0.040	0.000	0.000	0.000	0.000
369	A	510	GLN	0	-0.006	-0.018	38.402	0.001	0.001	0.000	0.000	0.000	0.000
370	A	511	LEU	0	-0.004	-0.004	31.923	0.005	0.005	0.000	0.000	0.000	0.000
371	A	512	LYS	1	0.786	0.924	34.133	0.047	0.047	0.000	0.000	0.000	0.000
372	A	513	TYR	0	-0.018	-0.030	35.795	0.009	0.009	0.000	0.000	0.000	0.000
373	A	514	ASN	0	-0.016	0.012	38.178	0.007	0.007	0.000	0.000	0.000	0.000
374	A	515	ARG	1	0.837	0.895	34.775	0.009	0.009	0.000	0.000	0.000	0.000
375	A	516	GLN	0	-0.001	0.016	36.965	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	517	GLU	-1	-0.782	-0.872	34.695	0.027	0.027	0.000	0.000	0.000	0.000
377	A	518	THR	0	-0.031	-0.034	29.650	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	519	ILE	0	0.025	0.008	28.154	0.007	0.007	0.000	0.000	0.000	0.000
379	A	520	ALA	0	-0.010	0.004	30.962	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	521	LEU	0	-0.011	0.004	31.535	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	522	SER	0	0.009	0.004	34.750	0.002	0.002	0.000	0.000	0.000	0.000
382	A	523	SER	0	0.021	0.022	36.918	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASN)