FMO DATABASE

FMODB ID: 2J33R

Calculation Name: 3EHK-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EHK

Chain ID: C

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	382
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6385271.103639
FMO2-HF: Nuclear repulsion	6234661.407934
FMO2-HF: Total energy	-150609.695705
FMO2-MP2: Total energy	-151057.128505

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(C:10:ASN)

Summations of interaction energy for fragment #1(C: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.
-3.501	-0.352	0.048	-1.379	-1.818	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.022

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	C	12	CYS	0	-0.013	0.023	3.865	-3.548	-1.366	0.012	-1.038	-1.157	0.001
4	C	13	GLN	0	-0.010	0.038	3.585	-1.584	-0.617	0.036	-0.341	-0.661	0.002
5	C	14	LEU	0	-0.048	-0.036	5.901	-0.806	-0.806	0.000	0.000	0.000	0.000
6	C	15	ASN	0	0.013	-0.010	8.046	0.151	0.151	0.000	0.000	0.000	0.000
7	C	16	GLN	0	0.016	0.011	10.932	0.013	0.013	0.000	0.000	0.000	0.000
8	C	17	LEU	0	-0.010	0.007	13.445	-0.009	-0.009	0.000	0.000	0.000	0.000
9	C	18	GLN	0	-0.035	-0.027	15.650	-0.062	-0.062	0.000	0.000	0.000	0.000
10	C	19	ALA	0	-0.049	-0.008	18.767	0.017	0.017	0.000	0.000	0.000	0.000
11	C	20	ARG	1	0.778	0.851	16.557	-0.400	-0.400	0.000	0.000	0.000	0.000
12	C	21	GLU	-1	-0.770	-0.883	22.821	0.198	0.198	0.000	0.000	0.000	0.000
13	C	22	PRO	0	-0.041	-0.026	23.532	0.004	0.004	0.000	0.000	0.000	0.000
14	C	23	ASP	-1	-0.854	-0.918	20.386	0.127	0.127	0.000	0.000	0.000	0.000
15	C	24	ASN	0	-0.084	-0.042	21.796	-0.045	-0.045	0.000	0.000	0.000	0.000
16	C	25	ARG	1	0.832	0.891	25.862	-0.066	-0.066	0.000	0.000	0.000	0.000
17	C	26	ILE	0	-0.008	0.031	28.596	-0.011	-0.011	0.000	0.000	0.000	0.000
18	C	27	GLN	0	-0.018	-0.030	31.281	0.014	0.014	0.000	0.000	0.000	0.000
19	C	28	ALA	0	0.008	0.006	34.991	-0.006	-0.006	0.000	0.000	0.000	0.000
20	C	29	GLU	-1	-0.852	-0.928	36.861	0.024	0.024	0.000	0.000	0.000	0.000
21	C	30	ALA	0	-0.039	-0.012	39.478	0.001	0.001	0.000	0.000	0.000	0.000
22	C	31	GLY	0	0.031	0.013	37.222	0.007	0.007	0.000	0.000	0.000	0.000
23	C	32	GLN	0	-0.007	0.018	32.587	-0.008	-0.008	0.000	0.000	0.000	0.000
24	C	33	ILE	0	0.005	0.004	27.631	0.013	0.013	0.000	0.000	0.000	0.000
25	C	34	GLU	-1	-0.784	-0.854	27.627	0.107	0.107	0.000	0.000	0.000	0.000
26	C	35	THR	0	0.022	0.009	22.624	0.021	0.021	0.000	0.000	0.000	0.000
27	C	36	TRP	0	-0.017	-0.001	19.659	-0.012	-0.012	0.000	0.000	0.000	0.000
28	C	37	ASN	0	-0.017	-0.018	16.696	-0.003	-0.003	0.000	0.000	0.000	0.000
29	C	38	PHE	0	0.034	0.015	14.618	0.047	0.047	0.000	0.000	0.000	0.000
30	C	39	ASN	0	-0.030	-0.023	12.303	-0.007	-0.007	0.000	0.000	0.000	0.000
31	C	40	GLN	0	0.030	0.035	11.112	-0.012	-0.012	0.000	0.000	0.000	0.000
32	C	41	GLY	0	0.023	0.003	8.752	0.068	0.068	0.000	0.000	0.000	0.000
33	C	42	ASP	-1	-0.771	-0.892	9.485	0.944	0.944	0.000	0.000	0.000	0.000
34	C	43	PHE	0	0.000	0.000	11.736	0.176	0.176	0.000	0.000	0.000	0.000
35	C	44	GLN	0	-0.013	-0.014	8.316	0.195	0.195	0.000	0.000	0.000	0.000
36	C	46	ALA	0	0.019	-0.008	8.710	0.358	0.358	0.000	0.000	0.000	0.000
37	C	47	GLY	0	0.011	0.016	11.197	-0.097	-0.097	0.000	0.000	0.000	0.000
38	C	48	VAL	0	-0.072	-0.048	12.225	-0.175	-0.175	0.000	0.000	0.000	0.000
39	C	49	ALA	0	0.029	0.008	15.410	-0.033	-0.033	0.000	0.000	0.000	0.000
40	C	50	ALA	0	0.009	0.012	18.124	0.008	0.008	0.000	0.000	0.000	0.000
41	C	51	SER	0	0.034	0.010	21.489	-0.021	-0.021	0.000	0.000	0.000	0.000
42	C	52	ARG	1	0.762	0.850	24.760	-0.138	-0.138	0.000	0.000	0.000	0.000
43	C	53	ILE	0	0.006	0.016	28.218	-0.016	-0.016	0.000	0.000	0.000	0.000
44	C	54	THR	0	0.020	0.009	31.227	0.010	0.010	0.000	0.000	0.000	0.000
45	C	55	ILE	0	-0.022	-0.004	34.659	-0.010	-0.010	0.000	0.000	0.000	0.000
46	C	56	GLN	0	0.045	0.028	37.640	0.000	0.000	0.000	0.000	0.000	0.000
47	C	57	ARG	1	0.975	0.977	41.042	-0.057	-0.057	0.000	0.000	0.000	0.000
48	C	58	ASN	0	0.012	0.013	44.044	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	59	GLY	0	0.068	0.043	40.763	-0.005	-0.005	0.000	0.000	0.000	0.000
50	C	60	LEU	0	-0.021	-0.018	39.579	0.007	0.007	0.000	0.000	0.000	0.000
51	C	61	HIS	0	-0.064	-0.020	30.793	0.001	0.001	0.000	0.000	0.000	0.000
52	C	62	LEU	0	0.022	-0.001	35.749	0.003	0.003	0.000	0.000	0.000	0.000
53	C	63	PRO	0	0.007	-0.012	34.546	0.006	0.006	0.000	0.000	0.000	0.000
54	C	64	SER	0	-0.031	-0.013	30.215	-0.006	-0.006	0.000	0.000	0.000	0.000
55	C	65	TYR	0	0.062	0.049	27.442	0.011	0.011	0.000	0.000	0.000	0.000
56	C	66	SER	0	-0.017	-0.009	23.189	-0.006	-0.006	0.000	0.000	0.000	0.000
57	C	67	ASN	0	-0.021	-0.027	18.999	0.010	0.010	0.000	0.000	0.000	0.000
58	C	68	ALA	0	0.022	0.009	19.367	0.021	0.021	0.000	0.000	0.000	0.000
59	C	69	PRO	0	-0.005	0.018	19.858	-0.027	-0.027	0.000	0.000	0.000	0.000
60	C	70	GLN	0	0.005	-0.013	21.660	0.021	0.021	0.000	0.000	0.000	0.000
61	C	71	LEU	0	-0.016	-0.005	23.894	-0.021	-0.021	0.000	0.000	0.000	0.000
62	C	72	ILE	0	-0.027	-0.018	25.662	0.004	0.004	0.000	0.000	0.000	0.000
63	C	73	TYR	0	0.036	0.049	28.421	-0.005	-0.005	0.000	0.000	0.000	0.000
64	C	74	ILE	0	-0.012	-0.017	29.993	-0.007	-0.007	0.000	0.000	0.000	0.000
65	C	75	VAL	0	-0.007	-0.022	31.308	0.005	0.005	0.000	0.000	0.000	0.000
66	C	76	GLN	0	0.028	0.013	33.971	0.001	0.001	0.000	0.000	0.000	0.000
67	C	77	GLY	0	0.041	0.049	37.646	-0.004	-0.004	0.000	0.000	0.000	0.000
68	C	78	ARG	1	0.901	0.930	40.209	-0.085	-0.085	0.000	0.000	0.000	0.000
69	C	79	GLY	0	0.052	0.027	40.880	-0.005	-0.005	0.000	0.000	0.000	0.000
70	C	80	VAL	0	-0.049	-0.009	40.822	0.007	0.007	0.000	0.000	0.000	0.000
71	C	81	LEU	0	0.010	-0.003	33.322	0.000	0.000	0.000	0.000	0.000	0.000
72	C	82	GLY	0	0.031	0.011	37.958	0.002	0.002	0.000	0.000	0.000	0.000
73	C	83	ALA	0	-0.040	-0.019	34.602	0.001	0.001	0.000	0.000	0.000	0.000
74	C	84	VAL	0	0.003	0.007	35.237	-0.005	-0.005	0.000	0.000	0.000	0.000
75	C	85	PHE	0	-0.009	-0.013	33.556	0.008	0.008	0.000	0.000	0.000	0.000
76	C	86	SER	0	0.017	-0.006	35.194	-0.005	-0.005	0.000	0.000	0.000	0.000
77	C	87	GLY	0	0.014	-0.001	37.195	0.003	0.003	0.000	0.000	0.000	0.000
78	C	88	CYS	0	-0.037	0.003	37.609	0.010	0.010	0.000	0.000	0.000	0.000
79	C	89	PRO	0	0.054	0.027	41.436	-0.004	-0.004	0.000	0.000	0.000	0.000
80	C	90	GLU	-1	-0.885	-0.947	43.456	0.052	0.052	0.000	0.000	0.000	0.000
81	C	91	THR	0	-0.043	-0.021	44.583	0.000	0.000	0.000	0.000	0.000	0.000
82	C	92	PHE	0	-0.036	-0.017	45.516	0.004	0.004	0.000	0.000	0.000	0.000
83	C	93	GLU	-1	-0.811	-0.896	48.446	0.041	0.041	0.000	0.000	0.000	0.000
84	C	94	GLU	-1	-0.843	-0.918	51.535	0.035	0.035	0.000	0.000	0.000	0.000
85	C	95	SER	0	-0.060	-0.036	54.870	0.000	0.000	0.000	0.000	0.000	0.000
86	C	96	GLN	0	-0.015	0.002	57.943	-0.001	-0.001	0.000	0.000	0.000	0.000
87	C	167	LEU	0	-0.033	-0.017	55.533	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	168	ASP	-1	-0.904	-0.966	49.669	0.039	0.039	0.000	0.000	0.000	0.000
89	C	169	ARG	1	0.837	0.900	49.336	-0.034	-0.034	0.000	0.000	0.000	0.000
90	C	170	HIS	0	-0.001	-0.007	44.408	-0.003	-0.003	0.000	0.000	0.000	0.000
91	C	171	GLN	0	0.044	0.004	39.578	0.009	0.009	0.000	0.000	0.000	0.000
92	C	172	LYS	1	0.901	0.973	41.061	-0.097	-0.097	0.000	0.000	0.000	0.000
93	C	173	THR	0	0.020	0.032	40.855	0.004	0.004	0.000	0.000	0.000	0.000
94	C	174	ARG	1	0.877	0.935	37.116	-0.112	-0.112	0.000	0.000	0.000	0.000
95	C	175	ARG	1	0.752	0.854	39.992	-0.083	-0.083	0.000	0.000	0.000	0.000
96	C	176	ILE	0	-0.023	-0.003	35.832	0.008	0.008	0.000	0.000	0.000	0.000
97	C	177	ARG	1	0.919	0.938	37.959	-0.146	-0.146	0.000	0.000	0.000	0.000
98	C	178	GLU	-1	-0.836	-0.909	36.766	0.147	0.147	0.000	0.000	0.000	0.000
99	C	179	GLY	0	-0.019	-0.009	34.678	-0.003	-0.003	0.000	0.000	0.000	0.000
100	C	180	ASP	-1	-0.831	-0.903	34.284	0.162	0.162	0.000	0.000	0.000	0.000
101	C	181	VAL	0	0.017	0.013	28.540	0.005	0.005	0.000	0.000	0.000	0.000
102	C	182	VAL	0	-0.054	-0.049	30.448	-0.010	-0.010	0.000	0.000	0.000	0.000
103	C	183	ALA	0	0.035	0.017	27.983	0.018	0.018	0.000	0.000	0.000	0.000
104	C	184	ILE	0	-0.028	-0.013	27.503	-0.020	-0.020	0.000	0.000	0.000	0.000
105	C	185	PRO	0	0.014	-0.003	25.989	0.016	0.016	0.000	0.000	0.000	0.000
106	C	186	ALA	0	0.053	0.034	22.917	-0.012	-0.012	0.000	0.000	0.000	0.000
107	C	187	GLY	0	-0.041	-0.026	25.040	-0.011	-0.011	0.000	0.000	0.000	0.000
108	C	188	VAL	0	-0.040	-0.006	27.574	-0.013	-0.013	0.000	0.000	0.000	0.000
109	C	189	ALA	0	0.001	-0.024	30.130	0.005	0.005	0.000	0.000	0.000	0.000
110	C	190	TYR	0	-0.023	-0.022	29.085	-0.001	-0.001	0.000	0.000	0.000	0.000
111	C	191	TRP	0	0.069	0.054	34.075	-0.005	-0.005	0.000	0.000	0.000	0.000
112	C	192	SER	0	-0.021	-0.008	35.019	0.006	0.006	0.000	0.000	0.000	0.000
113	C	193	TYR	0	0.049	-0.009	37.405	-0.007	-0.007	0.000	0.000	0.000	0.000
114	C	194	ASN	0	-0.109	-0.065	40.275	0.007	0.007	0.000	0.000	0.000	0.000
115	C	195	ASP	-1	-0.805	-0.893	41.850	0.072	0.072	0.000	0.000	0.000	0.000
116	C	196	GLY	0	-0.042	-0.001	43.894	-0.002	-0.002	0.000	0.000	0.000	0.000
117	C	197	ASP	-1	-0.912	-0.951	45.412	0.077	0.077	0.000	0.000	0.000	0.000
118	C	198	GLN	0	-0.020	-0.015	42.246	-0.003	-0.003	0.000	0.000	0.000	0.000
119	C	199	GLU	-1	-0.910	-0.956	38.803	0.079	0.079	0.000	0.000	0.000	0.000
120	C	200	LEU	0	-0.052	-0.009	36.720	0.007	0.007	0.000	0.000	0.000	0.000
121	C	201	VAL	0	0.010	0.003	32.738	-0.002	-0.002	0.000	0.000	0.000	0.000
122	C	202	ALA	0	0.003	-0.009	31.334	0.008	0.008	0.000	0.000	0.000	0.000
123	C	203	VAL	0	0.012	0.028	26.186	-0.009	-0.009	0.000	0.000	0.000	0.000
124	C	204	ASN	0	-0.097	-0.060	25.718	-0.002	-0.002	0.000	0.000	0.000	0.000
125	C	205	LEU	0	0.020	0.009	20.540	0.002	0.002	0.000	0.000	0.000	0.000
126	C	206	PHE	0	0.011	-0.005	19.861	-0.008	-0.008	0.000	0.000	0.000	0.000
127	C	207	HIS	0	0.025	0.015	15.152	0.128	0.128	0.000	0.000	0.000	0.000
128	C	208	VAL	0	0.011	-0.007	13.617	-0.026	-0.026	0.000	0.000	0.000	0.000
129	C	209	SER	0	0.032	0.032	11.699	-0.032	-0.032	0.000	0.000	0.000	0.000
130	C	210	SER	0	-0.037	-0.003	13.526	0.026	0.026	0.000	0.000	0.000	0.000
131	C	211	ASP	-1	-0.884	-0.950	16.112	0.488	0.488	0.000	0.000	0.000	0.000
132	C	212	HIS	0	-0.091	-0.053	17.323	-0.082	-0.082	0.000	0.000	0.000	0.000
133	C	213	ASN	0	-0.012	0.003	15.959	-0.117	-0.117	0.000	0.000	0.000	0.000
134	C	214	GLN	0	-0.029	-0.022	16.610	-0.014	-0.014	0.000	0.000	0.000	0.000
135	C	215	LEU	0	-0.073	-0.019	17.489	-0.056	-0.056	0.000	0.000	0.000	0.000
136	C	216	ASP	-1	-0.747	-0.868	14.153	-0.240	-0.240	0.000	0.000	0.000	0.000
137	C	217	GLN	0	0.016	0.012	9.544	-0.073	-0.073	0.000	0.000	0.000	0.000
138	C	218	ASN	0	-0.057	-0.022	13.150	0.087	0.087	0.000	0.000	0.000	0.000
139	C	219	PRO	0	0.023	0.023	16.045	0.006	0.006	0.000	0.000	0.000	0.000
140	C	220	ARG	1	0.844	0.896	18.476	0.068	0.068	0.000	0.000	0.000	0.000
141	C	221	LYS	1	0.882	0.959	22.441	-0.076	-0.076	0.000	0.000	0.000	0.000
142	C	222	PHE	0	-0.032	-0.001	24.283	-0.020	-0.020	0.000	0.000	0.000	0.000
143	C	223	TYR	0	0.006	-0.031	28.752	0.015	0.015	0.000	0.000	0.000	0.000
144	C	224	LEU	0	-0.009	-0.013	32.077	-0.009	-0.009	0.000	0.000	0.000	0.000
145	C	225	ALA	0	0.002	-0.012	35.349	-0.002	-0.002	0.000	0.000	0.000	0.000
146	C	226	GLY	0	0.027	0.025	36.312	0.003	0.003	0.000	0.000	0.000	0.000
147	C	227	ASN	0	0.000	0.010	35.342	-0.006	-0.006	0.000	0.000	0.000	0.000
148	C	228	PRO	0	-0.064	-0.029	31.719	0.001	0.001	0.000	0.000	0.000	0.000
149	C	229	GLU	-1	-0.897	-0.942	29.486	-0.025	-0.025	0.000	0.000	0.000	0.000
150	C	230	ASN	0	-0.060	-0.045	25.668	0.017	0.017	0.000	0.000	0.000	0.000
151	C	231	GLU	-1	-0.755	-0.844	25.373	0.076	0.076	0.000	0.000	0.000	0.000
152	C	232	PHE	0	-0.014	-0.009	20.106	0.009	0.009	0.000	0.000	0.000	0.000
153	C	233	ASN	0	0.005	-0.022	21.104	-0.003	-0.003	0.000	0.000	0.000	0.000
154	C	234	GLN	0	0.031	0.011	21.519	-0.018	-0.018	0.000	0.000	0.000	0.000
155	C	235	GLN	0	-0.001	0.000	23.125	-0.036	-0.036	0.000	0.000	0.000	0.000
156	C	236	GLY	0	0.035	0.034	23.775	-0.010	-0.010	0.000	0.000	0.000	0.000
157	C	237	GLN	0	-0.042	-0.011	18.196	-0.015	-0.015	0.000	0.000	0.000	0.000
158	C	268	GLY	0	0.048	0.028	30.692	-0.003	-0.003	0.000	0.000	0.000	0.000
159	C	269	ASN	0	-0.031	-0.029	31.623	0.002	0.002	0.000	0.000	0.000	0.000
160	C	270	ASN	0	-0.061	-0.026	32.164	-0.001	-0.001	0.000	0.000	0.000	0.000
161	C	271	VAL	0	0.044	0.023	31.052	-0.009	-0.009	0.000	0.000	0.000	0.000
162	C	272	PHE	0	0.032	0.024	33.627	-0.007	-0.007	0.000	0.000	0.000	0.000
163	C	273	SER	0	-0.091	-0.070	35.080	-0.008	-0.008	0.000	0.000	0.000	0.000
164	C	274	GLY	0	0.012	0.013	34.760	-0.006	-0.006	0.000	0.000	0.000	0.000
165	C	275	PHE	0	-0.069	-0.032	35.067	-0.007	-0.007	0.000	0.000	0.000	0.000
166	C	276	ASN	0	0.010	-0.007	38.457	0.004	0.004	0.000	0.000	0.000	0.000
167	C	277	THR	0	0.014	-0.032	41.692	0.001	0.001	0.000	0.000	0.000	0.000
168	C	278	GLN	0	-0.043	-0.012	44.006	0.002	0.002	0.000	0.000	0.000	0.000
169	C	279	LEU	0	0.028	0.013	41.251	0.003	0.003	0.000	0.000	0.000	0.000
170	C	280	LEU	0	-0.016	0.001	40.633	0.004	0.004	0.000	0.000	0.000	0.000
171	C	281	ALA	0	0.058	0.022	43.359	0.004	0.004	0.000	0.000	0.000	0.000
172	C	282	GLN	0	-0.038	-0.007	46.897	0.002	0.002	0.000	0.000	0.000	0.000
173	C	283	ALA	0	-0.058	-0.030	43.408	0.003	0.003	0.000	0.000	0.000	0.000
174	C	284	LEU	0	-0.036	-0.029	43.031	0.004	0.004	0.000	0.000	0.000	0.000
175	C	285	ASN	0	-0.075	-0.025	46.280	0.002	0.002	0.000	0.000	0.000	0.000
176	C	286	VAL	0	0.016	-0.002	48.115	0.003	0.003	0.000	0.000	0.000	0.000
177	C	287	ASN	0	-0.020	-0.014	49.789	-0.004	-0.004	0.000	0.000	0.000	0.000
178	C	288	GLU	-1	-0.751	-0.874	48.952	-0.034	-0.034	0.000	0.000	0.000	0.000
179	C	289	GLU	-1	-0.943	-0.956	48.487	-0.023	-0.023	0.000	0.000	0.000	0.000
180	C	290	THR	0	-0.069	-0.054	48.381	0.002	0.002	0.000	0.000	0.000	0.000
181	C	291	ALA	0	0.041	0.049	44.768	0.002	0.002	0.000	0.000	0.000	0.000
182	C	292	ARG	1	0.908	0.940	43.638	0.034	0.034	0.000	0.000	0.000	0.000
183	C	293	ASN	0	-0.012	-0.027	44.338	0.004	0.004	0.000	0.000	0.000	0.000
184	C	294	LEU	0	0.025	0.052	41.764	-0.004	-0.004	0.000	0.000	0.000	0.000
185	C	295	GLN	0	0.074	0.062	39.514	0.003	0.003	0.000	0.000	0.000	0.000
186	C	296	GLY	0	-0.072	-0.040	38.817	0.000	0.000	0.000	0.000	0.000	0.000
187	C	297	GLN	0	0.015	-0.002	38.936	-0.002	-0.002	0.000	0.000	0.000	0.000
188	C	298	ASN	0	-0.052	-0.029	40.582	-0.002	-0.002	0.000	0.000	0.000	0.000
189	C	299	ASP	-1	-0.835	-0.896	39.597	0.008	0.008	0.000	0.000	0.000	0.000
190	C	300	ASN	0	-0.026	-0.024	39.693	-0.007	-0.007	0.000	0.000	0.000	0.000
191	C	301	ARG	1	0.823	0.908	39.360	-0.011	-0.011	0.000	0.000	0.000	0.000
192	C	302	ASN	0	0.066	0.032	34.091	0.001	0.001	0.000	0.000	0.000	0.000
193	C	303	GLN	0	0.009	-0.025	29.974	-0.003	-0.003	0.000	0.000	0.000	0.000
194	C	304	ILE	0	-0.043	-0.011	33.724	0.005	0.005	0.000	0.000	0.000	0.000
195	C	305	ILE	0	0.003	0.005	36.979	-0.005	-0.005	0.000	0.000	0.000	0.000
196	C	306	GLN	0	0.020	0.013	40.705	0.007	0.007	0.000	0.000	0.000	0.000
197	C	307	VAL	0	-0.006	-0.007	44.059	-0.004	-0.004	0.000	0.000	0.000	0.000
198	C	308	ARG	1	0.933	0.964	46.535	-0.021	-0.021	0.000	0.000	0.000	0.000
199	C	309	GLY	0	-0.024	-0.008	50.238	0.000	0.000	0.000	0.000	0.000	0.000
200	C	310	ASN	0	-0.010	-0.017	49.845	0.003	0.003	0.000	0.000	0.000	0.000
201	C	311	LEU	0	0.004	0.016	44.654	-0.003	-0.003	0.000	0.000	0.000	0.000
202	C	312	ASP	-1	-0.971	-0.982	48.806	0.042	0.042	0.000	0.000	0.000	0.000
203	C	313	PHE	0	0.044	0.005	45.471	0.002	0.002	0.000	0.000	0.000	0.000
204	C	314	VAL	0	0.007	0.030	48.912	0.000	0.000	0.000	0.000	0.000	0.000
205	C	315	GLN	0	-0.022	-0.008	47.350	0.009	0.009	0.000	0.000	0.000	0.000
206	C	316	PRO	0	0.041	0.013	47.660	-0.001	-0.001	0.000	0.000	0.000	0.000
207	C	317	PRO	0	-0.058	-0.018	50.008	0.001	0.001	0.000	0.000	0.000	0.000
208	C	318	ARG	1	0.974	0.991	52.126	-0.058	-0.058	0.000	0.000	0.000	0.000
209	C	349	LEU	0	0.004	0.009	46.487	-0.002	-0.002	0.000	0.000	0.000	0.000
210	C	350	GLU	-1	-0.926	-0.991	41.668	0.070	0.070	0.000	0.000	0.000	0.000
211	C	351	GLU	-1	-0.935	-0.956	43.430	0.076	0.076	0.000	0.000	0.000	0.000
212	C	352	THR	0	-0.026	-0.033	40.708	0.006	0.006	0.000	0.000	0.000	0.000
213	C	353	PHE	0	0.019	0.006	36.629	0.006	0.006	0.000	0.000	0.000	0.000
214	C	355	SER	0	-0.054	-0.013	39.539	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	356	LEU	0	-0.026	0.013	33.071	0.006	0.006	0.000	0.000	0.000	0.000
216	C	357	ARG	1	0.850	0.907	35.586	-0.172	-0.172	0.000	0.000	0.000	0.000
217	C	358	LEU	0	0.054	0.014	32.368	0.005	0.005	0.000	0.000	0.000	0.000
218	C	359	LYS	1	0.804	0.895	32.332	-0.130	-0.130	0.000	0.000	0.000	0.000
219	C	360	GLU	-1	-0.822	-0.892	33.129	0.176	0.176	0.000	0.000	0.000	0.000
220	C	361	ASN	0	-0.101	-0.056	33.967	0.010	0.010	0.000	0.000	0.000	0.000
221	C	362	ILE	0	0.047	0.019	29.790	-0.003	-0.003	0.000	0.000	0.000	0.000
222	C	363	GLY	0	0.040	0.027	34.308	0.008	0.008	0.000	0.000	0.000	0.000
223	C	364	ASN	0	-0.075	-0.047	35.915	-0.004	-0.004	0.000	0.000	0.000	0.000
224	C	365	PRO	0	0.031	-0.014	38.564	0.009	0.009	0.000	0.000	0.000	0.000
225	C	366	GLU	-1	-0.895	-0.951	40.170	0.150	0.150	0.000	0.000	0.000	0.000
226	C	367	ARG	1	0.833	0.925	37.713	-0.166	-0.166	0.000	0.000	0.000	0.000
227	C	368	ALA	0	-0.034	0.006	36.272	0.012	0.012	0.000	0.000	0.000	0.000
228	C	369	ASP	-1	-0.822	-0.911	33.755	0.243	0.243	0.000	0.000	0.000	0.000
229	C	370	ILE	0	-0.020	-0.015	31.816	-0.003	-0.003	0.000	0.000	0.000	0.000
230	C	371	PHE	0	-0.007	-0.016	35.853	-0.003	-0.003	0.000	0.000	0.000	0.000
231	C	372	SER	0	0.010	0.017	38.504	-0.008	-0.008	0.000	0.000	0.000	0.000
232	C	373	PRO	0	0.036	0.002	40.358	0.004	0.004	0.000	0.000	0.000	0.000
233	C	374	ARG	1	0.910	0.954	42.239	-0.142	-0.142	0.000	0.000	0.000	0.000
234	C	375	ALA	0	0.001	0.013	36.938	0.001	0.001	0.000	0.000	0.000	0.000
235	C	376	GLY	0	0.065	0.029	36.121	0.004	0.004	0.000	0.000	0.000	0.000
236	C	377	ARG	1	0.841	0.938	36.005	-0.200	-0.200	0.000	0.000	0.000	0.000
237	C	378	ILE	0	0.018	-0.001	29.862	0.004	0.004	0.000	0.000	0.000	0.000
238	C	379	SER	0	0.034	0.045	32.188	-0.014	-0.014	0.000	0.000	0.000	0.000
239	C	380	THR	0	-0.049	-0.041	27.933	0.028	0.028	0.000	0.000	0.000	0.000
240	C	381	LEU	0	-0.025	-0.003	28.272	-0.024	-0.024	0.000	0.000	0.000	0.000
241	C	382	ASN	0	0.083	0.011	26.854	0.012	0.012	0.000	0.000	0.000	0.000
242	C	383	SER	0	0.019	-0.003	27.053	-0.025	-0.025	0.000	0.000	0.000	0.000
243	C	384	HIS	0	-0.073	-0.019	29.331	-0.037	-0.037	0.000	0.000	0.000	0.000
244	C	385	ASN	0	-0.032	-0.009	31.537	0.001	0.001	0.000	0.000	0.000	0.000
245	C	386	LEU	0	-0.016	-0.025	30.046	-0.021	-0.021	0.000	0.000	0.000	0.000
246	C	387	PRO	0	0.028	-0.003	30.483	0.015	0.015	0.000	0.000	0.000	0.000
247	C	388	ILE	0	-0.022	-0.018	28.259	0.008	0.008	0.000	0.000	0.000	0.000
248	C	389	LEU	0	0.000	0.027	25.962	0.004	0.004	0.000	0.000	0.000	0.000
249	C	390	ARG	1	0.997	1.001	25.093	-0.206	-0.206	0.000	0.000	0.000	0.000
250	C	391	PHE	0	-0.067	-0.018	25.054	0.024	0.024	0.000	0.000	0.000	0.000
251	C	392	LEU	0	0.028	-0.019	22.953	-0.022	-0.022	0.000	0.000	0.000	0.000
252	C	393	ARG	1	0.861	0.958	19.870	-0.397	-0.397	0.000	0.000	0.000	0.000
253	C	394	LEU	0	0.023	0.022	19.389	0.057	0.057	0.000	0.000	0.000	0.000
254	C	395	SER	0	-0.047	-0.013	22.245	-0.048	-0.048	0.000	0.000	0.000	0.000
255	C	396	ALA	0	-0.022	-0.020	23.206	0.026	0.026	0.000	0.000	0.000	0.000
256	C	397	GLU	-1	-0.782	-0.845	25.521	0.412	0.412	0.000	0.000	0.000	0.000
257	C	398	ARG	1	0.798	0.892	27.581	-0.219	-0.219	0.000	0.000	0.000	0.000
258	C	399	GLY	0	0.034	0.028	30.207	-0.011	-0.011	0.000	0.000	0.000	0.000
259	C	400	PHE	0	-0.023	-0.031	31.779	-0.010	-0.010	0.000	0.000	0.000	0.000
260	C	401	PHE	0	-0.048	0.003	30.873	-0.007	-0.007	0.000	0.000	0.000	0.000
261	C	402	TYR	0	-0.068	-0.040	34.933	-0.009	-0.009	0.000	0.000	0.000	0.000
262	C	403	ARG	1	0.935	0.946	37.239	-0.140	-0.140	0.000	0.000	0.000	0.000
263	C	404	ASN	0	-0.041	-0.007	35.700	-0.003	-0.003	0.000	0.000	0.000	0.000
264	C	405	GLY	0	0.060	0.050	35.591	-0.004	-0.004	0.000	0.000	0.000	0.000
265	C	406	ILE	0	-0.001	-0.035	30.930	0.008	0.008	0.000	0.000	0.000	0.000
266	C	407	TYR	0	0.027	-0.019	26.789	-0.005	-0.005	0.000	0.000	0.000	0.000
267	C	408	SER	0	-0.097	-0.072	28.328	0.028	0.028	0.000	0.000	0.000	0.000
268	C	409	PRO	0	0.049	0.039	25.908	0.018	0.018	0.000	0.000	0.000	0.000
269	C	410	HIS	0	-0.039	-0.019	22.855	0.006	0.006	0.000	0.000	0.000	0.000
270	C	411	TRP	0	0.057	0.042	18.663	-0.036	-0.036	0.000	0.000	0.000	0.000
271	C	412	ASN	0	-0.014	-0.009	17.925	-0.106	-0.106	0.000	0.000	0.000	0.000
272	C	413	VAL	0	-0.009	-0.005	18.144	0.083	0.083	0.000	0.000	0.000	0.000
273	C	414	ASN	0	0.005	-0.001	17.064	0.080	0.080	0.000	0.000	0.000	0.000
274	C	415	ALA	0	0.009	0.007	15.978	0.007	0.007	0.000	0.000	0.000	0.000
275	C	416	HIS	0	0.072	0.051	10.252	-0.203	-0.203	0.000	0.000	0.000	0.000
276	C	417	SER	0	0.006	-0.009	15.607	-0.139	-0.139	0.000	0.000	0.000	0.000
277	C	418	VAL	0	-0.002	0.016	16.903	0.013	0.013	0.000	0.000	0.000	0.000
278	C	419	VAL	0	-0.016	-0.016	19.350	-0.051	-0.051	0.000	0.000	0.000	0.000
279	C	420	TYR	0	0.048	0.024	22.845	-0.016	-0.016	0.000	0.000	0.000	0.000
280	C	421	VAL	0	0.002	0.004	25.597	-0.007	-0.007	0.000	0.000	0.000	0.000
281	C	422	ILE	0	0.002	0.006	28.290	-0.020	-0.020	0.000	0.000	0.000	0.000
282	C	423	ARG	1	0.866	0.900	31.472	-0.186	-0.186	0.000	0.000	0.000	0.000
283	C	424	GLY	0	-0.053	-0.009	33.200	0.009	0.009	0.000	0.000	0.000	0.000
284	C	425	ASN	0	-0.045	-0.037	31.350	0.003	0.003	0.000	0.000	0.000	0.000
285	C	426	ALA	0	0.071	0.007	28.744	0.001	0.001	0.000	0.000	0.000	0.000
286	C	427	ARG	1	0.827	0.920	26.365	-0.285	-0.285	0.000	0.000	0.000	0.000
287	C	428	VAL	0	-0.032	-0.032	22.248	0.007	0.007	0.000	0.000	0.000	0.000
288	C	429	GLN	0	-0.056	-0.047	22.221	-0.016	-0.016	0.000	0.000	0.000	0.000
289	C	430	VAL	0	-0.016	-0.014	16.624	0.012	0.012	0.000	0.000	0.000	0.000
290	C	431	VAL	0	-0.027	-0.009	17.447	-0.012	-0.012	0.000	0.000	0.000	0.000
291	C	432	ASN	0	0.052	0.025	12.359	-0.019	-0.019	0.000	0.000	0.000	0.000
292	C	433	GLU	-1	-0.885	-0.961	9.482	2.042	2.042	0.000	0.000	0.000	0.000
293	C	434	ASN	0	-0.059	-0.025	11.732	-0.178	-0.178	0.000	0.000	0.000	0.000
294	C	435	GLY	0	-0.033	-0.007	15.685	-0.091	-0.091	0.000	0.000	0.000	0.000
295	C	436	ASP	-1	-0.883	-0.929	15.727	0.563	0.563	0.000	0.000	0.000	0.000
296	C	437	ALA	0	-0.035	-0.044	16.975	0.081	0.081	0.000	0.000	0.000	0.000
297	C	438	ILE	0	-0.028	-0.004	11.678	-0.060	-0.060	0.000	0.000	0.000	0.000
298	C	439	LEU	0	-0.004	0.003	15.755	-0.050	-0.050	0.000	0.000	0.000	0.000
299	C	440	ASP	-1	-0.786	-0.861	18.638	0.349	0.349	0.000	0.000	0.000	0.000
300	C	441	GLN	0	0.057	0.040	22.078	-0.024	-0.024	0.000	0.000	0.000	0.000
301	C	442	GLU	-1	-0.871	-0.926	24.555	0.216	0.216	0.000	0.000	0.000	0.000
302	C	443	VAL	0	-0.034	0.003	23.577	-0.014	-0.014	0.000	0.000	0.000	0.000
303	C	444	GLN	0	-0.053	-0.053	26.438	-0.021	-0.021	0.000	0.000	0.000	0.000
304	C	445	GLN	0	-0.007	-0.023	28.366	0.011	0.011	0.000	0.000	0.000	0.000
305	C	446	GLY	0	-0.029	0.003	29.326	-0.012	-0.012	0.000	0.000	0.000	0.000
306	C	447	GLN	0	0.072	0.027	24.488	0.026	0.026	0.000	0.000	0.000	0.000
307	C	448	LEU	0	-0.037	-0.006	19.649	0.012	0.012	0.000	0.000	0.000	0.000
308	C	449	PHE	0	0.007	-0.015	19.497	-0.006	-0.006	0.000	0.000	0.000	0.000
309	C	450	ILE	0	0.001	0.006	14.549	0.001	0.001	0.000	0.000	0.000	0.000
310	C	451	VAL	0	-0.001	0.014	16.507	0.020	0.020	0.000	0.000	0.000	0.000
311	C	452	PRO	0	0.038	0.012	11.805	-0.017	-0.017	0.000	0.000	0.000	0.000
312	C	453	GLN	0	0.017	-0.002	11.867	-0.272	-0.272	0.000	0.000	0.000	0.000
313	C	454	ASN	0	-0.068	-0.046	13.371	0.044	0.044	0.000	0.000	0.000	0.000
314	C	455	HIS	0	-0.019	0.021	10.988	-0.071	-0.071	0.000	0.000	0.000	0.000
315	C	456	GLY	0	-0.022	-0.005	16.108	-0.081	-0.081	0.000	0.000	0.000	0.000
316	C	457	VAL	0	0.004	-0.009	19.735	0.002	0.002	0.000	0.000	0.000	0.000
317	C	458	ILE	0	-0.012	0.003	21.982	-0.036	-0.036	0.000	0.000	0.000	0.000
318	C	459	GLN	0	0.037	-0.003	25.160	-0.010	-0.010	0.000	0.000	0.000	0.000
319	C	460	GLN	0	-0.028	-0.001	27.693	-0.017	-0.017	0.000	0.000	0.000	0.000
320	C	461	ALA	0	-0.030	0.011	31.247	-0.003	-0.003	0.000	0.000	0.000	0.000
321	C	462	GLY	0	0.094	0.055	33.223	-0.006	-0.006	0.000	0.000	0.000	0.000
322	C	463	ASN	0	-0.011	-0.021	35.105	0.003	0.003	0.000	0.000	0.000	0.000
323	C	464	GLN	0	0.014	-0.007	37.469	-0.005	-0.005	0.000	0.000	0.000	0.000
324	C	465	GLY	0	-0.016	0.003	36.321	-0.002	-0.002	0.000	0.000	0.000	0.000
325	C	466	PHE	0	0.001	-0.006	26.802	-0.002	-0.002	0.000	0.000	0.000	0.000
326	C	467	GLU	-1	-0.777	-0.838	32.629	0.188	0.188	0.000	0.000	0.000	0.000
327	C	468	TYR	0	-0.066	-0.050	26.730	-0.009	-0.009	0.000	0.000	0.000	0.000
328	C	469	PHE	0	0.042	0.004	25.097	-0.008	-0.008	0.000	0.000	0.000	0.000
329	C	470	ALA	0	0.009	-0.002	23.151	0.014	0.014	0.000	0.000	0.000	0.000
330	C	471	PHE	0	0.001	-0.009	18.257	-0.030	-0.030	0.000	0.000	0.000	0.000
331	C	472	LYS	1	0.893	0.931	19.324	-0.480	-0.480	0.000	0.000	0.000	0.000
332	C	473	THR	0	0.010	0.006	14.844	-0.029	-0.029	0.000	0.000	0.000	0.000
333	C	474	GLU	-1	-0.799	-0.900	16.571	0.714	0.714	0.000	0.000	0.000	0.000
334	C	475	GLU	-1	-0.818	-0.898	19.116	0.295	0.295	0.000	0.000	0.000	0.000
335	C	476	ASN	0	-0.020	-0.010	22.607	-0.018	-0.018	0.000	0.000	0.000	0.000
336	C	477	ALA	0	-0.030	0.005	21.080	0.019	0.019	0.000	0.000	0.000	0.000
337	C	478	PHE	0	-0.037	-0.021	22.187	-0.052	-0.052	0.000	0.000	0.000	0.000
338	C	479	ILE	0	-0.011	-0.010	22.115	0.060	0.060	0.000	0.000	0.000	0.000
339	C	480	ASN	0	0.001	0.012	23.172	-0.077	-0.077	0.000	0.000	0.000	0.000
340	C	481	THR	0	0.016	0.012	24.147	0.016	0.016	0.000	0.000	0.000	0.000
341	C	482	LEU	0	0.035	-0.003	23.471	-0.016	-0.016	0.000	0.000	0.000	0.000
342	C	483	ALA	0	0.037	0.006	27.556	-0.015	-0.015	0.000	0.000	0.000	0.000
343	C	484	GLY	0	0.042	0.025	30.828	-0.003	-0.003	0.000	0.000	0.000	0.000
344	C	485	ARG	1	0.863	0.928	33.713	-0.208	-0.208	0.000	0.000	0.000	0.000
345	C	486	THR	0	0.007	-0.015	31.918	-0.013	-0.013	0.000	0.000	0.000	0.000
346	C	487	SER	0	-0.090	-0.029	29.932	0.021	0.021	0.000	0.000	0.000	0.000
347	C	488	PHE	0	0.105	0.021	26.208	-0.014	-0.014	0.000	0.000	0.000	0.000
348	C	489	LEU	0	0.020	0.011	28.678	-0.017	-0.017	0.000	0.000	0.000	0.000
349	C	490	ARG	1	0.898	0.953	31.010	-0.243	-0.243	0.000	0.000	0.000	0.000
350	C	491	ALA	0	-0.003	0.004	30.691	-0.016	-0.016	0.000	0.000	0.000	0.000
351	C	492	LEU	0	-0.021	0.012	28.527	-0.008	-0.008	0.000	0.000	0.000	0.000
352	C	493	PRO	0	0.033	0.000	32.659	-0.014	-0.014	0.000	0.000	0.000	0.000
353	C	494	ASP	-1	-0.835	-0.926	35.429	0.197	0.197	0.000	0.000	0.000	0.000
354	C	495	GLU	-1	-0.811	-0.900	36.628	0.169	0.169	0.000	0.000	0.000	0.000
355	C	496	VAL	0	0.000	0.014	31.508	0.000	0.000	0.000	0.000	0.000	0.000
356	C	497	LEU	0	0.000	0.007	31.648	0.012	0.012	0.000	0.000	0.000	0.000
357	C	498	ALA	0	-0.013	-0.011	33.408	0.005	0.005	0.000	0.000	0.000	0.000
358	C	499	ASN	0	-0.058	-0.052	34.456	-0.003	-0.003	0.000	0.000	0.000	0.000
359	C	500	ALA	0	-0.009	0.022	29.370	0.001	0.001	0.000	0.000	0.000	0.000
360	C	501	TYR	0	-0.020	-0.022	27.775	0.020	0.020	0.000	0.000	0.000	0.000
361	C	502	GLN	0	-0.044	-0.005	32.236	-0.009	-0.009	0.000	0.000	0.000	0.000
362	C	503	ILE	0	-0.027	0.001	34.833	-0.006	-0.006	0.000	0.000	0.000	0.000
363	C	504	SER	0	-0.008	-0.021	37.643	-0.007	-0.007	0.000	0.000	0.000	0.000
364	C	505	ARG	1	0.874	0.915	39.824	-0.154	-0.154	0.000	0.000	0.000	0.000
365	C	506	GLU	-1	-0.887	-0.933	41.358	0.149	0.149	0.000	0.000	0.000	0.000
366	C	507	GLN	0	0.120	0.056	38.289	0.002	0.002	0.000	0.000	0.000	0.000
367	C	508	ALA	0	0.026	0.032	36.622	0.009	0.009	0.000	0.000	0.000	0.000
368	C	509	ARG	1	0.894	0.927	37.322	-0.147	-0.147	0.000	0.000	0.000	0.000
369	C	510	GLN	0	-0.022	-0.017	39.370	0.001	0.001	0.000	0.000	0.000	0.000
370	C	511	LEU	0	-0.011	-0.012	32.826	0.004	0.004	0.000	0.000	0.000	0.000
371	C	512	LYS	1	0.788	0.912	35.091	-0.216	-0.216	0.000	0.000	0.000	0.000
372	C	513	TYR	0	-0.062	-0.046	36.460	0.008	0.008	0.000	0.000	0.000	0.000
373	C	514	ASN	0	0.026	0.034	38.476	-0.014	-0.014	0.000	0.000	0.000	0.000
374	C	515	ARG	1	0.839	0.887	35.579	-0.216	-0.216	0.000	0.000	0.000	0.000
375	C	516	GLN	0	0.000	0.010	38.064	-0.011	-0.011	0.000	0.000	0.000	0.000
376	C	517	GLU	-1	-0.806	-0.895	35.846	0.245	0.245	0.000	0.000	0.000	0.000
377	C	518	THR	0	0.002	0.006	31.222	-0.003	-0.003	0.000	0.000	0.000	0.000
378	C	519	ILE	0	-0.028	-0.002	29.178	-0.002	-0.002	0.000	0.000	0.000	0.000
379	C	520	ALA	0	-0.002	0.007	31.829	-0.016	-0.016	0.000	0.000	0.000	0.000
380	C	521	LEU	0	-0.046	-0.014	32.300	-0.015	-0.015	0.000	0.000	0.000	0.000
381	C	522	SER	0	0.015	0.014	35.577	0.001	0.001	0.000	0.000	0.000	0.000
382	C	523	SER	0	0.016	0.030	38.080	-0.002	-0.002	0.000	0.000	0.000	0.000

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