FMO DATABASE

FMODB ID: 98842

Calculation Name: 4CBH-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CBH

Chain ID: D

ChEMBL ID:

UniProt ID: P19712

Base Structure: X-ray

Registration Date: 2023-09-21

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	384
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6411928.541499
FMO2-HF: Nuclear repulsion	6257277.456353
FMO2-HF: Total energy	-154651.085146
FMO2-MP2: Total energy	-155097.29914

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(D:202:SER)

Summations of interaction energy for fragment #1(D:202:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-10.773	-4.836	3.649	-4.269	-5.316	-0.026

Interaction energy analysis for fragmet #1(D:202:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.015

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	D	204	THR	0	0.013	-0.001	2.156	-3.348	-1.387	3.127	-2.296	-2.792	-0.011
4	D	205	ASP	-1	-0.829	-0.892	2.796	-10.364	-7.192	0.510	-1.675	-2.008	-0.016
5	D	206	LEU	0	-0.010	-0.006	3.980	1.679	2.044	0.000	-0.133	-0.231	0.000
6	D	207	THR	0	-0.011	-0.019	5.807	1.309	1.309	0.000	0.000	0.000	0.000
7	D	208	GLU	-1	-0.823	-0.905	7.691	-0.747	-0.747	0.000	0.000	0.000	0.000
8	D	209	MET	0	-0.036	-0.002	7.248	0.450	0.450	0.000	0.000	0.000	0.000
9	D	210	VAL	0	0.024	-0.001	9.408	0.326	0.326	0.000	0.000	0.000	0.000
10	D	211	LYS	1	0.877	0.946	11.614	0.819	0.819	0.000	0.000	0.000	0.000
11	D	212	LYS	1	0.872	0.933	12.066	1.157	1.157	0.000	0.000	0.000	0.000
12	D	213	ILE	0	-0.011	0.011	13.290	0.106	0.106	0.000	0.000	0.000	0.000
13	D	214	THR	0	-0.054	-0.065	15.368	0.094	0.094	0.000	0.000	0.000	0.000
14	D	215	THR	0	-0.059	-0.042	17.433	0.051	0.051	0.000	0.000	0.000	0.000
15	D	216	MET	0	-0.080	0.008	18.923	0.016	0.016	0.000	0.000	0.000	0.000
16	D	217	ASN	0	-0.024	-0.018	21.376	0.029	0.029	0.000	0.000	0.000	0.000
17	D	218	ARG	1	0.766	0.855	24.615	0.145	0.145	0.000	0.000	0.000	0.000
18	D	219	GLY	0	0.046	0.028	26.816	0.005	0.005	0.000	0.000	0.000	0.000
19	D	220	GLU	-1	-0.802	-0.852	22.575	-0.322	-0.322	0.000	0.000	0.000	0.000
20	D	221	PHE	0	0.060	0.019	20.609	-0.002	-0.002	0.000	0.000	0.000	0.000
21	D	222	ARG	1	0.779	0.864	16.390	0.363	0.363	0.000	0.000	0.000	0.000
22	D	223	GLN	0	0.085	0.049	15.079	0.061	0.061	0.000	0.000	0.000	0.000
23	D	224	ILE	0	-0.031	-0.014	10.339	-0.082	-0.082	0.000	0.000	0.000	0.000
24	D	225	THR	0	0.038	0.027	11.974	0.067	0.067	0.000	0.000	0.000	0.000
25	D	226	LEU	0	0.007	0.009	4.855	-0.023	-0.023	0.000	0.000	0.000	0.000
26	D	227	ALA	0	0.045	0.013	7.344	0.089	0.089	0.000	0.000	0.000	0.000
27	D	228	THR	0	-0.006	-0.014	8.198	0.015	0.015	0.000	0.000	0.000	0.000
28	D	229	GLY	0	-0.021	-0.016	8.525	-0.148	-0.148	0.000	0.000	0.000	0.000
29	D	230	ALA	0	-0.012	-0.003	3.532	0.288	0.679	0.013	-0.149	-0.255	0.001
30	D	231	GLY	0	0.098	0.045	4.276	-1.370	-1.322	-0.001	-0.016	-0.030	0.000
31	D	232	LYS	1	0.771	0.855	7.064	-0.185	-0.185	0.000	0.000	0.000	0.000
32	D	233	THR	0	0.010	-0.013	10.147	-0.099	-0.099	0.000	0.000	0.000	0.000
33	D	234	THR	0	0.002	-0.004	10.456	-0.025	-0.025	0.000	0.000	0.000	0.000
34	D	235	GLU	-1	-0.728	-0.854	7.550	-0.071	-0.071	0.000	0.000	0.000	0.000
35	D	236	LEU	0	0.030	0.042	8.383	-0.177	-0.177	0.000	0.000	0.000	0.000
36	D	237	PRO	0	0.024	0.014	10.214	-0.032	-0.032	0.000	0.000	0.000	0.000
37	D	238	ARG	1	0.787	0.893	9.342	0.458	0.458	0.000	0.000	0.000	0.000
38	D	239	SER	0	-0.007	-0.034	9.593	-0.019	-0.019	0.000	0.000	0.000	0.000
39	D	240	VAL	0	0.020	0.017	12.090	0.006	0.006	0.000	0.000	0.000	0.000
40	D	241	ILE	0	-0.011	-0.006	14.653	0.031	0.031	0.000	0.000	0.000	0.000
41	D	242	GLU	-1	-0.864	-0.917	14.441	-0.214	-0.214	0.000	0.000	0.000	0.000
42	D	243	GLU	-1	-0.869	-0.904	14.912	-0.541	-0.541	0.000	0.000	0.000	0.000
43	D	244	ILE	0	-0.036	-0.010	16.955	0.034	0.034	0.000	0.000	0.000	0.000
44	D	245	GLY	0	0.003	0.013	19.841	0.039	0.039	0.000	0.000	0.000	0.000
45	D	246	ARG	1	0.815	0.843	17.908	0.155	0.155	0.000	0.000	0.000	0.000
46	D	247	HIS	0	-0.021	0.005	21.976	0.014	0.014	0.000	0.000	0.000	0.000
47	D	248	LYS	1	0.856	0.929	22.098	0.221	0.221	0.000	0.000	0.000	0.000
48	D	249	ARG	1	0.907	0.951	22.216	0.075	0.075	0.000	0.000	0.000	0.000
49	D	250	VAL	0	-0.064	-0.020	18.223	-0.016	-0.016	0.000	0.000	0.000	0.000
50	D	251	LEU	0	0.005	0.015	21.372	0.024	0.024	0.000	0.000	0.000	0.000
51	D	252	VAL	0	-0.032	-0.018	16.506	-0.023	-0.023	0.000	0.000	0.000	0.000
52	D	253	LEU	0	-0.022	0.001	19.505	0.025	0.025	0.000	0.000	0.000	0.000
53	D	254	ILE	0	0.022	0.006	18.645	0.004	0.004	0.000	0.000	0.000	0.000
54	D	255	PRO	0	0.029	0.010	20.980	-0.004	-0.004	0.000	0.000	0.000	0.000
55	D	256	LEU	0	0.021	0.017	23.110	-0.004	-0.004	0.000	0.000	0.000	0.000
56	D	257	ARG	1	0.932	0.943	23.904	-0.036	-0.036	0.000	0.000	0.000	0.000
57	D	258	ALA	0	0.043	0.017	25.380	0.000	0.000	0.000	0.000	0.000	0.000
58	D	259	ALA	0	0.025	0.020	20.077	0.013	0.013	0.000	0.000	0.000	0.000
59	D	260	ALA	0	0.027	0.010	20.530	0.007	0.007	0.000	0.000	0.000	0.000
60	D	261	GLU	-1	-0.819	-0.913	21.773	0.064	0.064	0.000	0.000	0.000	0.000
61	D	262	SER	0	0.000	-0.004	20.157	0.008	0.008	0.000	0.000	0.000	0.000
62	D	263	VAL	0	-0.022	-0.009	15.941	0.023	0.023	0.000	0.000	0.000	0.000
63	D	264	TYR	0	0.008	0.006	18.403	-0.005	-0.005	0.000	0.000	0.000	0.000
64	D	265	GLN	0	-0.022	-0.016	20.948	-0.002	-0.002	0.000	0.000	0.000	0.000
65	D	266	TYR	0	0.011	0.016	12.842	0.015	0.015	0.000	0.000	0.000	0.000
66	D	267	MET	0	-0.048	-0.018	13.367	0.033	0.033	0.000	0.000	0.000	0.000
67	D	268	ARG	1	0.859	0.932	17.355	-0.076	-0.076	0.000	0.000	0.000	0.000
68	D	269	GLN	0	-0.030	-0.023	20.605	-0.017	-0.017	0.000	0.000	0.000	0.000
69	D	270	LYS	1	0.831	0.917	10.514	-0.354	-0.354	0.000	0.000	0.000	0.000
70	D	271	HIS	1	0.809	0.883	12.397	-0.006	-0.006	0.000	0.000	0.000	0.000
71	D	272	PRO	0	0.098	0.048	17.765	-0.027	-0.027	0.000	0.000	0.000	0.000
72	D	273	SER	0	-0.018	0.009	19.461	-0.013	-0.013	0.000	0.000	0.000	0.000
73	D	274	ILE	0	-0.024	0.001	16.628	-0.025	-0.025	0.000	0.000	0.000	0.000
74	D	275	ALA	0	0.048	0.038	20.815	0.021	0.021	0.000	0.000	0.000	0.000
75	D	276	PHE	0	0.033	0.010	16.879	-0.013	-0.013	0.000	0.000	0.000	0.000
76	D	277	ASN	0	-0.062	-0.042	22.586	0.000	0.000	0.000	0.000	0.000	0.000
77	D	278	LEU	0	0.021	0.028	23.666	-0.002	-0.002	0.000	0.000	0.000	0.000
78	D	279	ARG	1	0.777	0.868	25.820	0.022	0.022	0.000	0.000	0.000	0.000
79	D	280	ILE	0	0.032	0.009	26.436	-0.001	-0.001	0.000	0.000	0.000	0.000
80	D	281	GLY	0	0.035	0.017	29.255	0.008	0.008	0.000	0.000	0.000	0.000
81	D	282	GLU	-1	-0.823	-0.914	33.082	0.004	0.004	0.000	0.000	0.000	0.000
82	D	283	MET	0	-0.012	0.015	34.482	-0.003	-0.003	0.000	0.000	0.000	0.000
83	D	284	LYS	1	0.854	0.937	32.529	0.032	0.032	0.000	0.000	0.000	0.000
84	D	285	GLU	-1	-0.790	-0.888	34.468	-0.034	-0.034	0.000	0.000	0.000	0.000
85	D	286	GLY	0	0.005	-0.003	36.332	0.001	0.001	0.000	0.000	0.000	0.000
86	D	287	ASP	-1	-0.825	-0.885	29.989	-0.041	-0.041	0.000	0.000	0.000	0.000
87	D	288	MET	0	0.023	0.014	30.811	-0.005	-0.005	0.000	0.000	0.000	0.000
88	D	289	ALA	0	-0.042	-0.011	28.250	-0.004	-0.004	0.000	0.000	0.000	0.000
89	D	290	THR	0	0.036	0.008	26.527	-0.004	-0.004	0.000	0.000	0.000	0.000
90	D	291	GLY	0	0.035	0.025	22.774	-0.014	-0.014	0.000	0.000	0.000	0.000
91	D	292	ILE	0	-0.006	0.003	16.378	-0.011	-0.011	0.000	0.000	0.000	0.000
92	D	293	THR	0	-0.017	-0.002	20.534	0.029	0.029	0.000	0.000	0.000	0.000
93	D	294	TYR	0	0.008	-0.004	15.439	-0.010	-0.010	0.000	0.000	0.000	0.000
94	D	295	ALA	0	0.029	0.003	21.834	0.007	0.007	0.000	0.000	0.000	0.000
95	D	296	SER	0	-0.014	0.008	23.418	0.006	0.006	0.000	0.000	0.000	0.000
96	D	297	TYR	0	0.054	0.003	20.939	-0.013	-0.013	0.000	0.000	0.000	0.000
97	D	298	GLY	0	0.078	0.022	26.905	-0.006	-0.006	0.000	0.000	0.000	0.000
98	D	299	TYR	0	-0.093	-0.028	28.755	0.001	0.001	0.000	0.000	0.000	0.000
99	D	300	PHE	0	0.065	0.001	26.496	-0.003	-0.003	0.000	0.000	0.000	0.000
100	D	301	CYS	0	-0.038	0.007	31.223	-0.004	-0.004	0.000	0.000	0.000	0.000
101	D	302	GLN	0	-0.066	-0.029	33.219	0.003	0.003	0.000	0.000	0.000	0.000
102	D	303	MET	0	-0.069	-0.024	31.819	-0.003	-0.003	0.000	0.000	0.000	0.000
103	D	304	SER	0	0.059	0.040	36.286	-0.002	-0.002	0.000	0.000	0.000	0.000
104	D	305	GLN	0	0.026	-0.019	34.404	0.000	0.000	0.000	0.000	0.000	0.000
105	D	306	PRO	0	-0.022	-0.013	36.339	-0.006	-0.006	0.000	0.000	0.000	0.000
106	D	307	LYS	1	0.834	0.888	36.872	0.026	0.026	0.000	0.000	0.000	0.000
107	D	308	LEU	0	0.008	0.005	30.647	-0.003	-0.003	0.000	0.000	0.000	0.000
108	D	309	ARG	1	0.893	0.937	32.092	0.081	0.081	0.000	0.000	0.000	0.000
109	D	310	ALA	0	-0.020	-0.017	32.555	-0.007	-0.007	0.000	0.000	0.000	0.000
110	D	311	ALA	0	-0.022	-0.012	31.284	-0.004	-0.004	0.000	0.000	0.000	0.000
111	D	312	MET	0	-0.039	-0.009	26.860	-0.009	-0.009	0.000	0.000	0.000	0.000
112	D	313	VAL	0	0.013	0.011	27.814	-0.013	-0.013	0.000	0.000	0.000	0.000
113	D	314	GLU	-1	-0.869	-0.930	29.022	-0.113	-0.113	0.000	0.000	0.000	0.000
114	D	315	TYR	0	-0.070	-0.025	24.106	0.003	0.003	0.000	0.000	0.000	0.000
115	D	316	SER	0	-0.033	-0.018	22.618	-0.009	-0.009	0.000	0.000	0.000	0.000
116	D	317	PHE	0	0.003	-0.015	18.930	-0.024	-0.024	0.000	0.000	0.000	0.000
117	D	318	ILE	0	0.026	0.020	21.005	0.022	0.022	0.000	0.000	0.000	0.000
118	D	319	PHE	0	0.027	-0.008	13.906	-0.019	-0.019	0.000	0.000	0.000	0.000
119	D	320	LEU	0	0.028	0.016	18.156	0.037	0.037	0.000	0.000	0.000	0.000
120	D	321	ASP	-1	-0.754	-0.846	15.210	0.065	0.065	0.000	0.000	0.000	0.000
121	D	322	GLU	-1	-0.877	-0.940	16.843	0.183	0.183	0.000	0.000	0.000	0.000
122	D	323	TYR	0	0.027	0.003	17.062	0.023	0.023	0.000	0.000	0.000	0.000
123	D	324	HIS	0	0.056	0.047	18.893	0.023	0.023	0.000	0.000	0.000	0.000
124	D	325	CYS	0	-0.113	-0.043	21.563	0.014	0.014	0.000	0.000	0.000	0.000
125	D	326	ALA	0	0.040	0.030	23.558	0.001	0.001	0.000	0.000	0.000	0.000
126	D	327	THR	0	-0.020	-0.028	26.070	0.002	0.002	0.000	0.000	0.000	0.000
127	D	328	PRO	0	0.065	0.030	28.516	-0.009	-0.009	0.000	0.000	0.000	0.000
128	D	329	GLU	-1	-0.806	-0.882	29.157	0.007	0.007	0.000	0.000	0.000	0.000
129	D	330	GLN	0	-0.060	-0.023	22.070	-0.001	-0.001	0.000	0.000	0.000	0.000
130	D	331	LEU	0	0.025	0.015	27.156	-0.012	-0.012	0.000	0.000	0.000	0.000
131	D	332	ALA	0	0.017	0.016	29.150	-0.008	-0.008	0.000	0.000	0.000	0.000
132	D	333	ILE	0	-0.045	-0.027	27.275	-0.008	-0.008	0.000	0.000	0.000	0.000
133	D	334	MET	0	-0.027	-0.015	23.405	-0.006	-0.006	0.000	0.000	0.000	0.000
134	D	335	GLY	0	0.083	0.051	27.527	-0.010	-0.010	0.000	0.000	0.000	0.000
135	D	336	LYS	1	0.784	0.875	30.962	0.032	0.032	0.000	0.000	0.000	0.000
136	D	337	ILE	0	-0.004	-0.017	25.369	-0.003	-0.003	0.000	0.000	0.000	0.000
137	D	338	HIS	0	-0.023	-0.008	28.459	0.000	0.000	0.000	0.000	0.000	0.000
138	D	339	ARG	1	0.920	0.965	29.946	0.052	0.052	0.000	0.000	0.000	0.000
139	D	340	PHE	0	-0.042	-0.005	29.819	0.005	0.005	0.000	0.000	0.000	0.000
140	D	341	SER	0	0.038	0.008	27.784	-0.009	-0.009	0.000	0.000	0.000	0.000
141	D	342	GLU	-1	-0.795	-0.904	28.357	-0.124	-0.124	0.000	0.000	0.000	0.000
142	D	343	ASN	0	-0.061	-0.019	30.335	0.002	0.002	0.000	0.000	0.000	0.000
143	D	344	LEU	0	-0.004	0.009	25.638	-0.002	-0.002	0.000	0.000	0.000	0.000
144	D	345	ARG	1	0.857	0.928	21.338	0.245	0.245	0.000	0.000	0.000	0.000
145	D	346	VAL	0	-0.010	0.003	21.291	0.004	0.004	0.000	0.000	0.000	0.000
146	D	347	VAL	0	0.021	-0.003	14.887	-0.025	-0.025	0.000	0.000	0.000	0.000
147	D	348	ALA	0	0.027	0.034	17.514	0.024	0.024	0.000	0.000	0.000	0.000
148	D	349	MET	0	-0.083	-0.034	13.168	-0.074	-0.074	0.000	0.000	0.000	0.000
149	D	350	THR	0	0.001	-0.007	13.769	0.069	0.069	0.000	0.000	0.000	0.000
150	D	351	ALA	0	-0.036	-0.016	12.124	0.042	0.042	0.000	0.000	0.000	0.000
151	D	366	ILE	0	-0.046	-0.029	21.861	0.011	0.011	0.000	0.000	0.000	0.000
152	D	367	GLU	-1	-0.907	-0.959	24.617	0.142	0.142	0.000	0.000	0.000	0.000
153	D	368	GLU	-1	-0.790	-0.874	26.370	0.171	0.171	0.000	0.000	0.000	0.000
154	D	369	PHE	0	-0.001	-0.006	29.149	-0.010	-0.010	0.000	0.000	0.000	0.000
155	D	370	ILE	0	-0.040	-0.032	32.541	-0.003	-0.003	0.000	0.000	0.000	0.000
156	D	402	LEU	0	-0.028	-0.025	28.325	0.000	0.000	0.000	0.000	0.000	0.000
157	D	403	VAL	0	0.048	0.026	31.960	0.003	0.003	0.000	0.000	0.000	0.000
158	D	404	PHE	0	-0.001	-0.001	27.058	0.001	0.001	0.000	0.000	0.000	0.000
159	D	405	VAL	0	0.037	0.023	32.751	-0.004	-0.004	0.000	0.000	0.000	0.000
160	D	406	PRO	0	-0.015	-0.005	34.849	0.002	0.002	0.000	0.000	0.000	0.000
161	D	407	THR	0	0.040	0.022	36.128	-0.001	-0.001	0.000	0.000	0.000	0.000
162	D	466	VAL	0	-0.042	-0.015	27.001	0.005	0.005	0.000	0.000	0.000	0.000
163	D	467	VAL	0	-0.019	-0.013	30.264	-0.004	-0.004	0.000	0.000	0.000	0.000
164	D	468	ASP	-1	-0.774	-0.865	29.200	0.131	0.131	0.000	0.000	0.000	0.000
165	D	469	THR	0	0.018	-0.019	32.404	-0.005	-0.005	0.000	0.000	0.000	0.000
166	D	470	GLY	0	0.018	0.035	31.393	-0.006	-0.006	0.000	0.000	0.000	0.000
167	D	471	LEU	0	-0.017	0.002	32.474	-0.004	-0.004	0.000	0.000	0.000	0.000
168	D	472	LYS	1	0.819	0.891	28.746	-0.067	-0.067	0.000	0.000	0.000	0.000
169	D	473	CYS	0	-0.025	-0.008	34.000	-0.006	-0.006	0.000	0.000	0.000	0.000
170	D	474	GLU	-1	-0.835	-0.910	31.777	0.052	0.052	0.000	0.000	0.000	0.000
171	D	475	LYS	1	0.861	0.933	35.211	-0.031	-0.031	0.000	0.000	0.000	0.000
172	D	476	ARG	1	0.802	0.885	31.838	-0.034	-0.034	0.000	0.000	0.000	0.000
173	D	477	ILE	0	0.030	0.005	38.177	0.000	0.000	0.000	0.000	0.000	0.000
174	D	478	ARG	1	0.758	0.867	40.627	-0.009	-0.009	0.000	0.000	0.000	0.000
175	D	479	LEU	0	0.018	0.009	40.673	0.000	0.000	0.000	0.000	0.000	0.000
176	D	480	SER	0	-0.027	-0.018	44.689	0.000	0.000	0.000	0.000	0.000	0.000
177	D	481	PRO	0	-0.020	-0.032	48.313	-0.001	-0.001	0.000	0.000	0.000	0.000
178	D	482	LYS	1	0.764	0.885	50.924	0.002	0.002	0.000	0.000	0.000	0.000
179	D	483	MET	0	-0.004	0.032	52.103	0.000	0.000	0.000	0.000	0.000	0.000
180	D	484	PRO	0	0.042	0.028	49.878	0.000	0.000	0.000	0.000	0.000	0.000
181	D	485	PHE	0	-0.041	-0.014	48.161	0.000	0.000	0.000	0.000	0.000	0.000
182	D	486	ILE	0	-0.015	-0.003	43.483	-0.001	-0.001	0.000	0.000	0.000	0.000
183	D	487	VAL	0	0.019	0.009	45.097	0.001	0.001	0.000	0.000	0.000	0.000
184	D	488	THR	0	-0.034	-0.030	41.506	0.000	0.000	0.000	0.000	0.000	0.000
185	D	489	GLY	0	0.086	0.034	41.482	0.001	0.001	0.000	0.000	0.000	0.000
186	D	490	LEU	0	-0.055	-0.025	38.224	0.001	0.001	0.000	0.000	0.000	0.000
187	D	491	LYS	1	0.881	0.923	38.460	-0.023	-0.023	0.000	0.000	0.000	0.000
188	D	492	ARG	1	0.968	0.981	37.789	-0.044	-0.044	0.000	0.000	0.000	0.000
189	D	493	MET	0	-0.025	0.008	33.409	-0.003	-0.003	0.000	0.000	0.000	0.000
190	D	494	ALA	0	0.084	0.043	32.313	0.006	0.006	0.000	0.000	0.000	0.000
191	D	495	VAL	0	-0.021	-0.015	28.028	-0.002	-0.002	0.000	0.000	0.000	0.000
192	D	496	THR	0	0.009	0.001	25.105	0.002	0.002	0.000	0.000	0.000	0.000
193	D	497	ILE	0	0.044	0.009	22.148	0.017	0.017	0.000	0.000	0.000	0.000
194	D	498	GLY	0	0.037	0.026	20.965	0.023	0.023	0.000	0.000	0.000	0.000
195	D	499	GLU	-1	-0.754	-0.855	21.838	0.121	0.121	0.000	0.000	0.000	0.000
196	D	500	GLN	0	0.012	0.009	24.029	0.011	0.011	0.000	0.000	0.000	0.000
197	D	501	ALA	0	-0.016	-0.004	19.878	0.011	0.011	0.000	0.000	0.000	0.000
198	D	502	GLN	0	-0.042	-0.025	20.273	0.018	0.018	0.000	0.000	0.000	0.000
199	D	503	ARG	1	0.768	0.880	21.961	-0.110	-0.110	0.000	0.000	0.000	0.000
200	D	504	ARG	1	0.825	0.875	22.555	-0.189	-0.189	0.000	0.000	0.000	0.000
201	D	505	GLY	0	0.030	0.022	20.529	0.011	0.011	0.000	0.000	0.000	0.000
202	D	506	ARG	1	0.911	0.967	20.987	-0.196	-0.196	0.000	0.000	0.000	0.000
203	D	507	VAL	0	-0.005	0.000	23.724	0.007	0.007	0.000	0.000	0.000	0.000
204	D	508	GLY	0	0.041	0.013	22.033	0.021	0.021	0.000	0.000	0.000	0.000
205	D	509	ARG	1	0.799	0.890	18.018	-0.382	-0.382	0.000	0.000	0.000	0.000
206	D	510	VAL	0	0.012	0.004	19.817	0.030	0.030	0.000	0.000	0.000	0.000
207	D	511	LYS	1	0.965	0.984	22.516	-0.228	-0.228	0.000	0.000	0.000	0.000
208	D	512	PRO	0	0.047	0.028	24.649	0.010	0.010	0.000	0.000	0.000	0.000
209	D	513	GLY	0	0.008	-0.005	25.671	-0.009	-0.009	0.000	0.000	0.000	0.000
210	D	514	ARG	1	0.896	0.955	26.801	-0.141	-0.141	0.000	0.000	0.000	0.000
211	D	515	TYR	0	-0.047	-0.049	27.081	0.001	0.001	0.000	0.000	0.000	0.000
212	D	516	TYR	0	-0.001	0.012	29.207	-0.005	-0.005	0.000	0.000	0.000	0.000
213	D	517	ARG	1	0.920	0.980	29.539	-0.106	-0.106	0.000	0.000	0.000	0.000
214	D	518	SER	0	0.027	0.010	32.328	-0.005	-0.005	0.000	0.000	0.000	0.000
215	D	519	GLN	0	0.022	-0.006	34.057	0.009	0.009	0.000	0.000	0.000	0.000
216	D	520	GLU	-1	-0.884	-0.923	34.251	0.055	0.055	0.000	0.000	0.000	0.000
217	D	521	THR	0	-0.032	-0.027	32.452	0.007	0.007	0.000	0.000	0.000	0.000
218	D	522	PRO	0	-0.065	-0.039	28.054	-0.004	-0.004	0.000	0.000	0.000	0.000
219	D	523	VAL	0	0.068	0.048	29.276	-0.005	-0.005	0.000	0.000	0.000	0.000
220	D	524	GLY	0	0.011	-0.020	25.779	0.014	0.014	0.000	0.000	0.000	0.000
221	D	525	SER	0	0.000	0.003	25.064	0.000	0.000	0.000	0.000	0.000	0.000
222	D	526	LYS	1	0.792	0.896	25.744	-0.035	-0.035	0.000	0.000	0.000	0.000
223	D	527	ASP	-1	-0.842	-0.917	27.458	0.003	0.003	0.000	0.000	0.000	0.000
224	D	528	TYR	0	-0.014	-0.038	28.729	0.008	0.008	0.000	0.000	0.000	0.000
225	D	529	HIS	0	0.038	0.005	31.005	-0.008	-0.008	0.000	0.000	0.000	0.000
226	D	530	TYR	0	-0.031	-0.031	34.505	-0.001	-0.001	0.000	0.000	0.000	0.000
227	D	531	ASP	-1	-0.804	-0.910	31.039	0.027	0.027	0.000	0.000	0.000	0.000
228	D	532	LEU	0	-0.018	-0.014	32.420	-0.003	-0.003	0.000	0.000	0.000	0.000
229	D	533	LEU	0	0.004	0.012	34.067	-0.003	-0.003	0.000	0.000	0.000	0.000
230	D	534	GLN	0	-0.012	-0.010	35.680	-0.002	-0.002	0.000	0.000	0.000	0.000
231	D	535	ALA	0	-0.025	-0.014	33.193	-0.001	-0.001	0.000	0.000	0.000	0.000
232	D	536	GLN	0	0.041	0.036	35.045	-0.002	-0.002	0.000	0.000	0.000	0.000
233	D	537	ARG	1	0.939	0.964	38.261	-0.005	-0.005	0.000	0.000	0.000	0.000
234	D	538	TYR	0	-0.078	-0.074	33.706	-0.001	-0.001	0.000	0.000	0.000	0.000
235	D	539	GLY	0	0.008	-0.006	37.091	-0.005	-0.005	0.000	0.000	0.000	0.000
236	D	540	ILE	0	0.016	0.023	38.967	-0.002	-0.002	0.000	0.000	0.000	0.000
237	D	541	GLU	-1	-0.833	-0.906	42.456	-0.017	-0.017	0.000	0.000	0.000	0.000
238	D	542	ASP	-1	-0.836	-0.901	38.844	-0.037	-0.037	0.000	0.000	0.000	0.000
239	D	543	GLY	0	0.013	0.015	41.953	-0.003	-0.003	0.000	0.000	0.000	0.000
240	D	544	ILE	0	-0.107	-0.058	36.847	-0.003	-0.003	0.000	0.000	0.000	0.000
241	D	545	ASN	0	0.049	0.019	39.521	0.003	0.003	0.000	0.000	0.000	0.000
242	D	546	ILE	0	0.011	0.017	34.015	-0.006	-0.006	0.000	0.000	0.000	0.000
243	D	547	THR	0	0.019	-0.009	34.856	-0.002	-0.002	0.000	0.000	0.000	0.000
244	D	548	LYS	1	0.892	0.966	35.382	0.053	0.053	0.000	0.000	0.000	0.000
245	D	549	SER	0	-0.049	-0.041	34.029	-0.006	-0.006	0.000	0.000	0.000	0.000
246	D	550	PHE	0	-0.011	-0.006	28.107	-0.008	-0.008	0.000	0.000	0.000	0.000
247	D	551	ARG	1	0.811	0.872	30.819	0.051	0.051	0.000	0.000	0.000	0.000
248	D	552	GLU	-1	-0.813	-0.915	32.141	-0.071	-0.071	0.000	0.000	0.000	0.000
249	D	553	MET	0	-0.051	-0.001	26.756	-0.011	-0.011	0.000	0.000	0.000	0.000
250	D	554	ASN	0	-0.031	-0.059	26.569	-0.018	-0.018	0.000	0.000	0.000	0.000
251	D	555	TYR	0	-0.021	0.003	27.522	-0.007	-0.007	0.000	0.000	0.000	0.000
252	D	556	ASP	-1	-0.838	-0.901	27.716	-0.135	-0.135	0.000	0.000	0.000	0.000
253	D	557	TRP	0	-0.086	-0.070	23.445	-0.016	-0.016	0.000	0.000	0.000	0.000
254	D	558	SER	0	-0.034	-0.007	22.769	-0.013	-0.013	0.000	0.000	0.000	0.000
255	D	559	LEU	0	-0.062	-0.026	20.366	-0.007	-0.007	0.000	0.000	0.000	0.000
256	D	560	TYR	0	-0.070	-0.078	22.787	0.016	0.016	0.000	0.000	0.000	0.000
257	D	561	GLU	-1	-0.871	-0.915	25.600	-0.059	-0.059	0.000	0.000	0.000	0.000
258	D	562	GLU	-1	-0.833	-0.912	28.098	-0.052	-0.052	0.000	0.000	0.000	0.000
259	D	563	ASP	-1	-0.836	-0.895	31.745	-0.019	-0.019	0.000	0.000	0.000	0.000
260	D	564	SER	0	0.046	0.000	34.976	0.000	0.000	0.000	0.000	0.000	0.000
261	D	565	LEU	0	0.007	0.041	36.797	-0.001	-0.001	0.000	0.000	0.000	0.000
262	D	566	MET	0	0.011	0.004	37.090	0.001	0.001	0.000	0.000	0.000	0.000
263	D	567	ILE	0	-0.008	-0.013	33.434	0.001	0.001	0.000	0.000	0.000	0.000
264	D	568	THR	0	-0.002	-0.018	37.409	-0.001	-0.001	0.000	0.000	0.000	0.000
265	D	569	GLN	0	-0.016	-0.023	40.601	0.001	0.001	0.000	0.000	0.000	0.000
266	D	570	LEU	0	0.024	0.009	36.921	0.001	0.001	0.000	0.000	0.000	0.000
267	D	571	GLU	-1	-0.831	-0.893	39.082	-0.045	-0.045	0.000	0.000	0.000	0.000
268	D	572	ILE	0	-0.030	-0.011	40.991	0.000	0.000	0.000	0.000	0.000	0.000
269	D	573	LEU	0	0.017	0.011	43.679	0.001	0.001	0.000	0.000	0.000	0.000
270	D	574	ASN	0	0.008	0.016	39.257	0.000	0.000	0.000	0.000	0.000	0.000
271	D	575	ASN	0	0.009	0.006	42.733	-0.002	-0.002	0.000	0.000	0.000	0.000
272	D	576	LEU	0	0.010	0.017	45.279	0.000	0.000	0.000	0.000	0.000	0.000
273	D	577	LEU	0	-0.019	-0.001	42.444	0.001	0.001	0.000	0.000	0.000	0.000
274	D	578	ILE	0	-0.068	-0.030	42.812	0.001	0.001	0.000	0.000	0.000	0.000
275	D	579	SER	0	-0.051	-0.023	46.665	-0.001	-0.001	0.000	0.000	0.000	0.000
276	D	580	GLU	-1	-0.959	-0.974	49.872	-0.015	-0.015	0.000	0.000	0.000	0.000
277	D	581	GLU	-1	-0.923	-0.950	50.071	-0.015	-0.015	0.000	0.000	0.000	0.000
278	D	582	LEU	0	0.039	0.025	47.598	0.002	0.002	0.000	0.000	0.000	0.000
279	D	583	PRO	0	0.062	0.023	50.404	0.001	0.001	0.000	0.000	0.000	0.000
280	D	584	MET	0	0.059	0.012	52.238	0.002	0.002	0.000	0.000	0.000	0.000
281	D	585	ALA	0	-0.027	0.007	52.990	0.001	0.001	0.000	0.000	0.000	0.000
282	D	586	VAL	0	0.069	0.034	50.016	0.002	0.002	0.000	0.000	0.000	0.000
283	D	587	LYS	1	0.796	0.884	47.499	0.015	0.015	0.000	0.000	0.000	0.000
284	D	588	ASN	0	-0.033	-0.027	48.393	0.002	0.002	0.000	0.000	0.000	0.000
285	D	589	ILE	0	0.027	0.020	49.863	0.002	0.002	0.000	0.000	0.000	0.000
286	D	590	MET	0	-0.005	0.023	44.759	0.002	0.002	0.000	0.000	0.000	0.000
287	D	591	ALA	0	-0.059	-0.008	45.146	0.001	0.001	0.000	0.000	0.000	0.000
288	D	592	ARG	1	0.825	0.904	46.138	-0.003	-0.003	0.000	0.000	0.000	0.000
289	D	593	THR	0	-0.039	-0.023	47.021	0.001	0.001	0.000	0.000	0.000	0.000
290	D	594	ASP	-1	-0.799	-0.867	44.925	0.021	0.021	0.000	0.000	0.000	0.000
291	D	595	HIS	0	0.025	0.011	45.093	0.003	0.003	0.000	0.000	0.000	0.000
292	D	596	PRO	0	-0.004	0.002	42.103	0.000	0.000	0.000	0.000	0.000	0.000
293	D	597	GLU	-1	-0.733	-0.797	40.727	0.018	0.018	0.000	0.000	0.000	0.000
294	D	598	PRO	0	0.037	0.006	42.022	-0.003	-0.003	0.000	0.000	0.000	0.000
295	D	599	ILE	0	-0.018	-0.002	40.633	-0.002	-0.002	0.000	0.000	0.000	0.000
296	D	600	GLN	0	-0.038	-0.025	44.004	-0.001	-0.001	0.000	0.000	0.000	0.000
297	D	601	LEU	0	-0.010	-0.010	46.717	-0.001	-0.001	0.000	0.000	0.000	0.000
298	D	602	ALA	0	0.026	0.007	45.975	-0.001	-0.001	0.000	0.000	0.000	0.000
299	D	603	TYR	0	-0.019	-0.030	42.447	-0.002	-0.002	0.000	0.000	0.000	0.000
300	D	604	ASN	0	0.043	0.017	48.414	-0.002	-0.002	0.000	0.000	0.000	0.000
301	D	605	SER	0	-0.041	-0.023	50.963	-0.001	-0.001	0.000	0.000	0.000	0.000
302	D	606	TYR	0	-0.031	-0.017	48.882	-0.001	-0.001	0.000	0.000	0.000	0.000
303	D	607	GLU	-1	-0.774	-0.886	53.995	-0.008	-0.008	0.000	0.000	0.000	0.000
304	D	608	THR	0	-0.054	-0.043	55.652	0.001	0.001	0.000	0.000	0.000	0.000
305	D	609	GLN	0	-0.003	-0.001	55.471	0.001	0.001	0.000	0.000	0.000	0.000
306	D	610	VAL	0	-0.040	-0.015	56.961	0.001	0.001	0.000	0.000	0.000	0.000
307	D	611	PRO	0	0.003	0.001	53.240	0.000	0.000	0.000	0.000	0.000	0.000
308	D	612	VAL	0	0.002	0.003	54.791	0.000	0.000	0.000	0.000	0.000	0.000
309	D	613	LEU	0	-0.033	-0.019	54.016	0.001	0.001	0.000	0.000	0.000	0.000
310	D	614	PHE	0	0.039	0.011	53.787	0.000	0.000	0.000	0.000	0.000	0.000
311	D	615	PRO	0	-0.031	0.000	55.141	0.001	0.001	0.000	0.000	0.000	0.000
312	D	616	LYS	1	0.881	0.910	48.857	-0.027	-0.027	0.000	0.000	0.000	0.000
313	D	617	ILE	0	0.040	0.043	51.733	0.000	0.000	0.000	0.000	0.000	0.000
314	D	618	ARG	1	0.894	0.946	51.922	-0.030	-0.030	0.000	0.000	0.000	0.000
315	D	619	ASN	0	-0.105	-0.077	51.872	0.001	0.001	0.000	0.000	0.000	0.000
316	D	620	GLY	0	0.017	0.008	51.640	0.001	0.001	0.000	0.000	0.000	0.000
317	D	621	GLU	-1	-0.886	-0.913	54.096	0.022	0.022	0.000	0.000	0.000	0.000
318	D	622	VAL	0	0.071	0.031	56.038	0.001	0.001	0.000	0.000	0.000	0.000
319	D	623	THR	0	-0.072	-0.050	56.255	0.001	0.001	0.000	0.000	0.000	0.000
320	D	624	ASP	-1	-0.827	-0.897	58.708	0.015	0.015	0.000	0.000	0.000	0.000
321	D	625	THR	0	-0.092	-0.055	54.855	0.001	0.001	0.000	0.000	0.000	0.000
322	D	626	TYR	0	-0.004	-0.032	54.973	-0.001	-0.001	0.000	0.000	0.000	0.000
323	D	627	ASP	-1	-0.790	-0.861	49.082	0.026	0.026	0.000	0.000	0.000	0.000
324	D	628	ASN	0	-0.056	-0.025	52.151	-0.002	-0.002	0.000	0.000	0.000	0.000
325	D	629	TYR	0	-0.040	-0.030	46.829	0.001	0.001	0.000	0.000	0.000	0.000
326	D	630	THR	0	-0.031	-0.052	49.536	-0.002	-0.002	0.000	0.000	0.000	0.000
327	D	631	PHE	0	-0.024	-0.039	50.761	-0.001	-0.001	0.000	0.000	0.000	0.000
328	D	632	LEU	0	0.009	0.007	50.316	-0.002	-0.002	0.000	0.000	0.000	0.000
329	D	633	ASN	0	-0.089	-0.048	53.983	-0.001	-0.001	0.000	0.000	0.000	0.000
330	D	634	ALA	0	0.017	0.035	55.707	-0.001	-0.001	0.000	0.000	0.000	0.000
331	D	635	ARG	1	0.779	0.881	57.824	-0.004	-0.004	0.000	0.000	0.000	0.000
332	D	636	LYS	1	0.948	0.969	59.006	-0.013	-0.013	0.000	0.000	0.000	0.000
333	D	637	LEU	0	-0.003	0.011	57.784	-0.001	-0.001	0.000	0.000	0.000	0.000
334	D	638	GLY	0	-0.015	-0.007	60.298	-0.001	-0.001	0.000	0.000	0.000	0.000
335	D	639	ASP	-1	-0.853	-0.934	62.635	0.008	0.008	0.000	0.000	0.000	0.000
336	D	640	ASP	-1	-0.917	-0.929	63.669	0.002	0.002	0.000	0.000	0.000	0.000
337	D	641	VAL	0	0.042	0.025	57.592	0.000	0.000	0.000	0.000	0.000	0.000
338	D	642	PRO	0	0.011	0.014	56.239	-0.001	-0.001	0.000	0.000	0.000	0.000
339	D	643	PRO	0	0.026	0.002	57.173	0.000	0.000	0.000	0.000	0.000	0.000
340	D	644	TYR	0	-0.046	-0.033	51.821	-0.001	-0.001	0.000	0.000	0.000	0.000
341	D	645	VAL	0	0.052	0.021	48.864	0.000	0.000	0.000	0.000	0.000	0.000
342	D	646	TYR	0	-0.023	-0.052	42.394	-0.001	-0.001	0.000	0.000	0.000	0.000
343	D	647	ALA	0	0.017	0.017	47.966	0.001	0.001	0.000	0.000	0.000	0.000
344	D	648	THR	0	-0.017	-0.019	45.487	0.001	0.001	0.000	0.000	0.000	0.000
345	D	649	GLU	-1	-0.815	-0.900	44.326	0.015	0.015	0.000	0.000	0.000	0.000
346	D	650	ASP	-1	-0.927	-0.962	47.415	0.024	0.024	0.000	0.000	0.000	0.000
347	D	651	GLU	-1	-0.778	-0.875	49.893	0.010	0.010	0.000	0.000	0.000	0.000
348	D	652	ASP	-1	-0.764	-0.856	50.403	0.007	0.007	0.000	0.000	0.000	0.000
349	D	653	LEU	0	-0.013	-0.002	50.693	0.000	0.000	0.000	0.000	0.000	0.000
350	D	654	ALA	0	-0.001	0.001	53.063	0.000	0.000	0.000	0.000	0.000	0.000
351	D	655	VAL	0	-0.012	-0.009	55.475	0.000	0.000	0.000	0.000	0.000	0.000
352	D	656	GLU	-1	-0.945	-0.972	55.331	0.012	0.012	0.000	0.000	0.000	0.000
353	D	657	LEU	0	-0.001	-0.005	55.146	0.000	0.000	0.000	0.000	0.000	0.000
354	D	658	LEU	0	-0.090	-0.045	58.659	0.000	0.000	0.000	0.000	0.000	0.000
355	D	659	GLY	0	-0.044	-0.004	60.740	-0.001	-0.001	0.000	0.000	0.000	0.000
356	D	660	LEU	0	-0.081	-0.035	60.293	-0.001	-0.001	0.000	0.000	0.000	0.000
357	D	661	ASP	-1	-0.882	-0.945	59.513	0.003	0.003	0.000	0.000	0.000	0.000
358	D	662	TRP	0	-0.057	-0.059	52.814	0.000	0.000	0.000	0.000	0.000	0.000
359	D	663	PRO	0	0.011	0.014	57.870	-0.001	-0.001	0.000	0.000	0.000	0.000
360	D	664	ASP	-1	-0.874	-0.924	57.587	-0.005	-0.005	0.000	0.000	0.000	0.000
361	D	665	PRO	0	-0.095	-0.063	55.263	0.000	0.000	0.000	0.000	0.000	0.000
362	D	666	GLY	0	0.047	0.032	57.718	0.000	0.000	0.000	0.000	0.000	0.000
363	D	667	ASN	0	-0.068	-0.049	56.506	-0.002	-0.002	0.000	0.000	0.000	0.000
364	D	668	GLN	0	0.039	-0.002	55.848	-0.001	-0.001	0.000	0.000	0.000	0.000
365	D	669	GLY	0	0.034	0.030	54.570	-0.001	-0.001	0.000	0.000	0.000	0.000
366	D	670	THR	0	-0.018	0.002	53.097	-0.001	-0.001	0.000	0.000	0.000	0.000
367	D	671	VAL	0	0.033	0.008	53.928	0.000	0.000	0.000	0.000	0.000	0.000
368	D	672	GLU	-1	-0.835	-0.903	52.276	-0.024	-0.024	0.000	0.000	0.000	0.000
369	D	673	ALA	0	0.010	0.007	49.600	-0.001	-0.001	0.000	0.000	0.000	0.000
370	D	674	GLY	0	0.071	0.038	50.340	0.000	0.000	0.000	0.000	0.000	0.000
371	D	675	ARG	1	0.785	0.868	52.266	0.023	0.023	0.000	0.000	0.000	0.000
372	D	676	ALA	0	-0.017	-0.001	49.171	-0.001	-0.001	0.000	0.000	0.000	0.000
373	D	677	LEU	0	0.009	0.009	45.770	-0.002	-0.002	0.000	0.000	0.000	0.000
374	D	678	LYS	1	0.943	0.967	48.548	0.015	0.015	0.000	0.000	0.000	0.000
375	D	679	GLN	0	-0.034	-0.010	49.855	0.000	0.000	0.000	0.000	0.000	0.000
376	D	680	VAL	0	0.023	0.007	43.997	-0.001	-0.001	0.000	0.000	0.000	0.000
377	D	681	VAL	0	0.028	0.011	45.929	-0.001	-0.001	0.000	0.000	0.000	0.000
378	D	682	GLY	0	-0.025	0.005	47.252	0.000	0.000	0.000	0.000	0.000	0.000
379	D	683	LEU	0	-0.031	-0.020	44.322	0.000	0.000	0.000	0.000	0.000	0.000
380	D	684	SER	0	0.015	0.002	41.982	0.000	0.000	0.000	0.000	0.000	0.000
381	D	685	THR	0	-0.048	-0.034	44.394	0.001	0.001	0.000	0.000	0.000	0.000
382	D	686	ALA	0	-0.058	-0.034	46.934	0.000	0.000	0.000	0.000	0.000	0.000
383	D	687	GLU	-1	-0.952	-0.953	41.394	-0.039	-0.039	0.000	0.000	0.000	0.000
384	D	688	ASN	0	-0.095	-0.037	40.936	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:202:SER)