FMO DATABASE

FMODB ID: LNNZ9

Calculation Name: 4CBH-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	384
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6405999.09524
FMO2-HF: Nuclear repulsion	6251349.35475
FMO2-HF: Total energy	-154649.74049
FMO2-MP2: Total energy	-155096.139386

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(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.
-11.15	-6.832	2.33	-2.699	-3.947	-0.017

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 : 0.009 / q_NPA : -0.003

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	0.003	-0.015	2.243	-5.929	-3.291	2.303	-2.153	-2.788	-0.014
4	D	205	ASP	-1	-0.844	-0.909	3.171	-6.686	-5.392	0.026	-0.475	-0.844	-0.003
5	D	206	LEU	0	-0.033	-0.007	4.645	1.027	1.208	-0.001	-0.031	-0.149	0.000
6	D	207	THR	0	0.014	-0.009	6.409	0.638	0.638	0.000	0.000	0.000	0.000
7	D	208	GLU	-1	-0.845	-0.912	8.108	-0.690	-0.690	0.000	0.000	0.000	0.000
8	D	209	MET	0	-0.023	0.005	7.543	0.351	0.351	0.000	0.000	0.000	0.000
9	D	210	VAL	0	0.021	-0.003	10.372	0.193	0.193	0.000	0.000	0.000	0.000
10	D	211	LYS	1	0.916	0.978	12.388	0.275	0.275	0.000	0.000	0.000	0.000
11	D	212	LYS	1	0.887	0.956	12.578	0.887	0.887	0.000	0.000	0.000	0.000
12	D	213	ILE	0	-0.013	0.001	14.048	0.058	0.058	0.000	0.000	0.000	0.000
13	D	214	THR	0	-0.048	-0.067	16.098	0.051	0.051	0.000	0.000	0.000	0.000
14	D	215	THR	0	-0.067	-0.042	18.036	0.030	0.030	0.000	0.000	0.000	0.000
15	D	216	MET	0	-0.084	0.009	19.076	0.001	0.001	0.000	0.000	0.000	0.000
16	D	217	ASN	0	-0.023	-0.015	21.573	0.048	0.048	0.000	0.000	0.000	0.000
17	D	218	ARG	1	0.761	0.847	25.117	0.053	0.053	0.000	0.000	0.000	0.000
18	D	219	GLY	0	0.029	0.018	27.390	0.000	0.000	0.000	0.000	0.000	0.000
19	D	220	GLU	-1	-0.804	-0.850	23.054	-0.262	-0.262	0.000	0.000	0.000	0.000
20	D	221	PHE	0	0.049	0.006	20.645	0.010	0.010	0.000	0.000	0.000	0.000
21	D	222	ARG	1	0.793	0.872	16.698	0.311	0.311	0.000	0.000	0.000	0.000
22	D	223	GLN	0	0.087	0.051	15.013	0.083	0.083	0.000	0.000	0.000	0.000
23	D	224	ILE	0	-0.043	-0.039	10.684	-0.085	-0.085	0.000	0.000	0.000	0.000
24	D	225	THR	0	0.049	0.033	11.451	0.127	0.127	0.000	0.000	0.000	0.000
25	D	226	LEU	0	-0.015	0.000	5.137	-0.168	-0.168	0.000	0.000	0.000	0.000
26	D	227	ALA	0	0.066	0.021	6.517	0.005	0.005	0.000	0.000	0.000	0.000
27	D	228	THR	0	-0.038	-0.021	7.765	0.186	0.186	0.000	0.000	0.000	0.000
28	D	229	GLY	0	-0.015	-0.001	8.297	0.082	0.082	0.000	0.000	0.000	0.000
29	D	230	ALA	0	0.008	-0.004	3.382	0.190	0.400	0.003	-0.036	-0.177	0.000
30	D	231	GLY	0	0.060	0.031	4.580	0.387	0.382	-0.001	-0.004	0.011	0.000
31	D	232	LYS	1	0.822	0.878	7.171	0.481	0.481	0.000	0.000	0.000	0.000
32	D	233	THR	0	0.043	0.003	10.243	-0.017	-0.017	0.000	0.000	0.000	0.000
33	D	234	THR	0	-0.032	-0.031	10.761	-0.035	-0.035	0.000	0.000	0.000	0.000
34	D	235	GLU	-1	-0.720	-0.847	8.147	0.910	0.910	0.000	0.000	0.000	0.000
35	D	236	LEU	0	0.031	0.046	9.398	-0.021	-0.021	0.000	0.000	0.000	0.000
36	D	237	PRO	0	0.028	0.010	10.821	-0.018	-0.018	0.000	0.000	0.000	0.000
37	D	238	ARG	1	0.783	0.890	9.865	-0.789	-0.789	0.000	0.000	0.000	0.000
38	D	239	SER	0	-0.015	-0.039	10.443	0.056	0.056	0.000	0.000	0.000	0.000
39	D	240	VAL	0	0.017	0.016	12.908	-0.047	-0.047	0.000	0.000	0.000	0.000
40	D	241	ILE	0	-0.015	-0.007	15.585	-0.009	-0.009	0.000	0.000	0.000	0.000
41	D	242	GLU	-1	-0.864	-0.914	14.933	0.467	0.467	0.000	0.000	0.000	0.000
42	D	243	GLU	-1	-0.892	-0.920	15.969	-0.040	-0.040	0.000	0.000	0.000	0.000
43	D	244	ILE	0	-0.032	-0.010	18.022	-0.017	-0.017	0.000	0.000	0.000	0.000
44	D	245	GLY	0	0.003	0.016	20.882	-0.009	-0.009	0.000	0.000	0.000	0.000
45	D	246	ARG	1	0.832	0.859	18.422	-0.301	-0.301	0.000	0.000	0.000	0.000
46	D	247	HIS	0	-0.017	-0.004	22.889	0.001	0.001	0.000	0.000	0.000	0.000
47	D	248	LYS	1	0.858	0.939	23.442	-0.021	-0.021	0.000	0.000	0.000	0.000
48	D	249	ARG	1	0.948	0.987	24.420	-0.015	-0.015	0.000	0.000	0.000	0.000
49	D	250	VAL	0	-0.036	-0.015	18.759	-0.020	-0.020	0.000	0.000	0.000	0.000
50	D	251	LEU	0	0.011	0.027	21.989	0.025	0.025	0.000	0.000	0.000	0.000
51	D	252	VAL	0	-0.019	-0.013	17.037	-0.021	-0.021	0.000	0.000	0.000	0.000
52	D	253	LEU	0	-0.012	0.003	20.048	0.022	0.022	0.000	0.000	0.000	0.000
53	D	254	ILE	0	-0.009	-0.016	18.795	-0.011	-0.011	0.000	0.000	0.000	0.000
54	D	255	PRO	0	0.014	0.010	20.916	0.009	0.009	0.000	0.000	0.000	0.000
55	D	256	LEU	0	0.033	0.023	23.280	0.007	0.007	0.000	0.000	0.000	0.000
56	D	257	ARG	1	0.958	0.947	24.042	-0.036	-0.036	0.000	0.000	0.000	0.000
57	D	258	ALA	0	0.019	0.010	25.690	0.012	0.012	0.000	0.000	0.000	0.000
58	D	259	ALA	0	0.036	0.019	20.310	0.021	0.021	0.000	0.000	0.000	0.000
59	D	260	ALA	0	0.017	0.008	20.728	0.027	0.027	0.000	0.000	0.000	0.000
60	D	261	GLU	-1	-0.820	-0.917	22.110	0.162	0.162	0.000	0.000	0.000	0.000
61	D	262	SER	0	0.013	0.003	20.180	0.020	0.020	0.000	0.000	0.000	0.000
62	D	263	VAL	0	-0.036	-0.016	16.371	0.045	0.045	0.000	0.000	0.000	0.000
63	D	264	TYR	0	-0.014	-0.003	18.781	0.045	0.045	0.000	0.000	0.000	0.000
64	D	265	GLN	0	-0.015	-0.001	21.370	0.038	0.038	0.000	0.000	0.000	0.000
65	D	266	TYR	0	0.032	0.020	12.834	0.086	0.086	0.000	0.000	0.000	0.000
66	D	267	MET	0	-0.028	-0.016	13.911	0.097	0.097	0.000	0.000	0.000	0.000
67	D	268	ARG	1	0.855	0.928	17.633	-0.183	-0.183	0.000	0.000	0.000	0.000
68	D	269	GLN	0	-0.026	-0.001	20.229	-0.007	-0.007	0.000	0.000	0.000	0.000
69	D	270	LYS	1	0.826	0.911	10.521	-1.127	-1.127	0.000	0.000	0.000	0.000
70	D	271	HIS	1	0.799	0.874	12.742	-0.675	-0.675	0.000	0.000	0.000	0.000
71	D	272	PRO	0	0.105	0.051	18.102	-0.041	-0.041	0.000	0.000	0.000	0.000
72	D	273	SER	0	0.001	0.012	19.467	-0.028	-0.028	0.000	0.000	0.000	0.000
73	D	274	ILE	0	-0.051	-0.009	17.078	-0.024	-0.024	0.000	0.000	0.000	0.000
74	D	275	ALA	0	0.050	0.039	21.258	0.006	0.006	0.000	0.000	0.000	0.000
75	D	276	PHE	0	0.039	0.020	17.549	0.001	0.001	0.000	0.000	0.000	0.000
76	D	277	ASN	0	-0.068	-0.043	23.301	-0.014	-0.014	0.000	0.000	0.000	0.000
77	D	278	LEU	0	0.038	0.038	24.401	0.002	0.002	0.000	0.000	0.000	0.000
78	D	279	ARG	1	0.783	0.874	26.462	-0.071	-0.071	0.000	0.000	0.000	0.000
79	D	280	ILE	0	0.037	0.001	26.689	-0.009	-0.009	0.000	0.000	0.000	0.000
80	D	281	GLY	0	-0.003	0.013	29.546	-0.003	-0.003	0.000	0.000	0.000	0.000
81	D	282	GLU	-1	-0.817	-0.906	33.320	0.025	0.025	0.000	0.000	0.000	0.000
82	D	283	MET	0	-0.034	-0.006	34.665	0.002	0.002	0.000	0.000	0.000	0.000
83	D	284	LYS	1	0.873	0.933	32.760	-0.050	-0.050	0.000	0.000	0.000	0.000
84	D	285	GLU	-1	-0.810	-0.907	35.162	0.007	0.007	0.000	0.000	0.000	0.000
85	D	286	GLY	0	0.006	0.008	37.066	0.004	0.004	0.000	0.000	0.000	0.000
86	D	287	ASP	-1	-0.830	-0.893	30.585	0.058	0.058	0.000	0.000	0.000	0.000
87	D	288	MET	0	0.041	0.020	31.572	-0.006	-0.006	0.000	0.000	0.000	0.000
88	D	289	ALA	0	-0.093	-0.037	28.860	0.005	0.005	0.000	0.000	0.000	0.000
89	D	290	THR	0	0.042	0.003	26.933	-0.003	-0.003	0.000	0.000	0.000	0.000
90	D	291	GLY	0	0.029	0.035	23.336	-0.001	-0.001	0.000	0.000	0.000	0.000
91	D	292	ILE	0	0.003	0.006	17.146	-0.018	-0.018	0.000	0.000	0.000	0.000
92	D	293	THR	0	-0.031	-0.022	21.278	0.010	0.010	0.000	0.000	0.000	0.000
93	D	294	TYR	0	0.001	-0.018	15.931	0.004	0.004	0.000	0.000	0.000	0.000
94	D	295	ALA	0	0.024	0.006	22.418	0.005	0.005	0.000	0.000	0.000	0.000
95	D	296	SER	0	-0.005	0.010	23.765	-0.006	-0.006	0.000	0.000	0.000	0.000
96	D	297	TYR	0	0.035	-0.013	21.038	-0.005	-0.005	0.000	0.000	0.000	0.000
97	D	298	GLY	0	0.085	0.030	27.233	-0.002	-0.002	0.000	0.000	0.000	0.000
98	D	299	TYR	0	-0.076	-0.014	29.129	0.004	0.004	0.000	0.000	0.000	0.000
99	D	300	PHE	0	0.066	0.002	26.893	0.002	0.002	0.000	0.000	0.000	0.000
100	D	301	CYS	0	-0.046	0.005	31.477	-0.006	-0.006	0.000	0.000	0.000	0.000
101	D	302	GLN	0	-0.056	-0.020	33.669	0.000	0.000	0.000	0.000	0.000	0.000
102	D	303	MET	0	-0.060	-0.023	32.452	0.001	0.001	0.000	0.000	0.000	0.000
103	D	304	SER	0	0.059	0.040	36.870	-0.004	-0.004	0.000	0.000	0.000	0.000
104	D	305	GLN	0	0.038	-0.003	34.662	0.002	0.002	0.000	0.000	0.000	0.000
105	D	306	PRO	0	-0.026	-0.021	36.724	-0.002	-0.002	0.000	0.000	0.000	0.000
106	D	307	LYS	1	0.838	0.909	37.552	0.000	0.000	0.000	0.000	0.000	0.000
107	D	308	LEU	0	0.013	0.004	30.979	0.003	0.003	0.000	0.000	0.000	0.000
108	D	309	ARG	1	0.896	0.942	32.690	0.056	0.056	0.000	0.000	0.000	0.000
109	D	310	ALA	0	-0.013	-0.008	33.195	-0.001	-0.001	0.000	0.000	0.000	0.000
110	D	311	ALA	0	-0.011	-0.005	31.853	0.003	0.003	0.000	0.000	0.000	0.000
111	D	312	MET	0	-0.043	-0.023	27.251	0.002	0.002	0.000	0.000	0.000	0.000
112	D	313	VAL	0	0.013	0.007	28.435	-0.004	-0.004	0.000	0.000	0.000	0.000
113	D	314	GLU	-1	-0.881	-0.937	30.095	-0.011	-0.011	0.000	0.000	0.000	0.000
114	D	315	TYR	0	-0.073	-0.029	24.733	0.012	0.012	0.000	0.000	0.000	0.000
115	D	316	SER	0	-0.082	-0.039	23.451	-0.011	-0.011	0.000	0.000	0.000	0.000
116	D	317	PHE	0	0.023	-0.004	19.704	-0.012	-0.012	0.000	0.000	0.000	0.000
117	D	318	ILE	0	0.036	0.024	21.743	0.028	0.028	0.000	0.000	0.000	0.000
118	D	319	PHE	0	0.009	-0.014	14.655	-0.022	-0.022	0.000	0.000	0.000	0.000
119	D	320	LEU	0	0.033	0.018	18.872	0.036	0.036	0.000	0.000	0.000	0.000
120	D	321	ASP	-1	-0.751	-0.841	15.134	-0.103	-0.103	0.000	0.000	0.000	0.000
121	D	322	GLU	-1	-0.947	-0.989	16.741	-0.003	-0.003	0.000	0.000	0.000	0.000
122	D	323	TYR	0	0.036	0.007	17.018	0.033	0.033	0.000	0.000	0.000	0.000
123	D	324	HIS	0	0.056	0.041	18.878	0.001	0.001	0.000	0.000	0.000	0.000
124	D	325	CYS	0	-0.085	-0.023	21.429	0.006	0.006	0.000	0.000	0.000	0.000
125	D	326	ALA	0	0.043	0.028	23.329	0.009	0.009	0.000	0.000	0.000	0.000
126	D	327	THR	0	0.004	-0.002	25.724	0.005	0.005	0.000	0.000	0.000	0.000
127	D	328	PRO	0	0.054	0.027	28.202	-0.007	-0.007	0.000	0.000	0.000	0.000
128	D	329	GLU	-1	-0.819	-0.903	29.109	-0.033	-0.033	0.000	0.000	0.000	0.000
129	D	330	GLN	0	-0.047	-0.030	21.971	0.000	0.000	0.000	0.000	0.000	0.000
130	D	331	LEU	0	0.013	0.005	27.146	-0.008	-0.008	0.000	0.000	0.000	0.000
131	D	332	ALA	0	0.015	0.022	29.200	-0.004	-0.004	0.000	0.000	0.000	0.000
132	D	333	ILE	0	-0.046	-0.028	27.148	-0.002	-0.002	0.000	0.000	0.000	0.000
133	D	334	MET	0	-0.033	-0.016	23.495	0.001	0.001	0.000	0.000	0.000	0.000
134	D	335	GLY	0	0.084	0.052	27.693	-0.007	-0.007	0.000	0.000	0.000	0.000
135	D	336	LYS	1	0.821	0.889	31.084	0.041	0.041	0.000	0.000	0.000	0.000
136	D	337	ILE	0	-0.021	-0.035	25.555	0.002	0.002	0.000	0.000	0.000	0.000
137	D	338	HIS	0	-0.030	-0.012	28.576	0.008	0.008	0.000	0.000	0.000	0.000
138	D	339	ARG	1	0.912	0.969	30.135	0.069	0.069	0.000	0.000	0.000	0.000
139	D	340	PHE	0	-0.019	-0.001	30.528	0.005	0.005	0.000	0.000	0.000	0.000
140	D	341	SER	0	0.056	0.023	28.318	0.000	0.000	0.000	0.000	0.000	0.000
141	D	342	GLU	-1	-0.797	-0.901	28.642	-0.100	-0.100	0.000	0.000	0.000	0.000
142	D	343	ASN	0	-0.068	-0.022	30.956	0.009	0.009	0.000	0.000	0.000	0.000
143	D	344	LEU	0	-0.004	0.004	26.260	0.012	0.012	0.000	0.000	0.000	0.000
144	D	345	ARG	1	0.873	0.957	22.182	0.099	0.099	0.000	0.000	0.000	0.000
145	D	346	VAL	0	-0.011	-0.006	21.668	0.014	0.014	0.000	0.000	0.000	0.000
146	D	347	VAL	0	0.022	-0.002	15.161	-0.035	-0.035	0.000	0.000	0.000	0.000
147	D	348	ALA	0	0.010	0.040	18.123	0.043	0.043	0.000	0.000	0.000	0.000
148	D	349	MET	0	-0.065	-0.018	13.182	-0.066	-0.066	0.000	0.000	0.000	0.000
149	D	350	THR	0	-0.009	-0.008	13.667	0.079	0.079	0.000	0.000	0.000	0.000
150	D	351	ALA	0	-0.001	0.000	11.537	-0.152	-0.152	0.000	0.000	0.000	0.000
151	D	366	ILE	0	-0.055	-0.030	21.308	0.009	0.009	0.000	0.000	0.000	0.000
152	D	367	GLU	-1	-0.915	-0.954	24.533	-0.013	-0.013	0.000	0.000	0.000	0.000
153	D	368	GLU	-1	-0.809	-0.905	25.962	-0.071	-0.071	0.000	0.000	0.000	0.000
154	D	369	PHE	0	0.016	-0.002	29.131	0.005	0.005	0.000	0.000	0.000	0.000
155	D	370	ILE	0	0.015	0.023	32.288	-0.002	-0.002	0.000	0.000	0.000	0.000
156	D	402	LEU	0	-0.029	-0.031	27.556	0.002	0.002	0.000	0.000	0.000	0.000
157	D	403	VAL	0	0.054	0.029	31.313	-0.006	-0.006	0.000	0.000	0.000	0.000
158	D	404	PHE	0	-0.001	0.003	26.524	0.003	0.003	0.000	0.000	0.000	0.000
159	D	405	VAL	0	0.039	0.023	32.278	-0.006	-0.006	0.000	0.000	0.000	0.000
160	D	406	PRO	0	-0.033	-0.013	34.551	0.001	0.001	0.000	0.000	0.000	0.000
161	D	407	THR	0	0.033	0.022	35.825	0.001	0.001	0.000	0.000	0.000	0.000
162	D	466	VAL	0	-0.039	-0.013	26.440	0.005	0.005	0.000	0.000	0.000	0.000
163	D	467	VAL	0	-0.022	-0.015	29.745	-0.006	-0.006	0.000	0.000	0.000	0.000
164	D	468	ASP	-1	-0.778	-0.882	28.854	-0.041	-0.041	0.000	0.000	0.000	0.000
165	D	469	THR	0	0.015	-0.007	31.824	-0.005	-0.005	0.000	0.000	0.000	0.000
166	D	470	GLY	0	0.018	0.038	30.954	-0.004	-0.004	0.000	0.000	0.000	0.000
167	D	471	LEU	0	-0.026	-0.008	32.042	-0.006	-0.006	0.000	0.000	0.000	0.000
168	D	472	LYS	1	0.848	0.907	28.142	0.086	0.086	0.000	0.000	0.000	0.000
169	D	473	CYS	0	-0.029	-0.010	33.504	-0.003	-0.003	0.000	0.000	0.000	0.000
170	D	474	GLU	-1	-0.874	-0.954	31.048	-0.050	-0.050	0.000	0.000	0.000	0.000
171	D	475	LYS	1	0.851	0.940	34.941	0.031	0.031	0.000	0.000	0.000	0.000
172	D	476	ARG	1	0.848	0.924	32.139	0.075	0.075	0.000	0.000	0.000	0.000
173	D	477	ILE	0	0.018	0.001	37.848	0.005	0.005	0.000	0.000	0.000	0.000
174	D	478	ARG	1	0.754	0.879	40.049	0.041	0.041	0.000	0.000	0.000	0.000
175	D	479	LEU	0	0.026	0.002	40.633	0.003	0.003	0.000	0.000	0.000	0.000
176	D	480	SER	0	-0.036	-0.015	44.402	-0.002	-0.002	0.000	0.000	0.000	0.000
177	D	481	PRO	0	-0.005	-0.018	47.847	0.001	0.001	0.000	0.000	0.000	0.000
178	D	482	LYS	1	0.810	0.924	50.649	0.038	0.038	0.000	0.000	0.000	0.000
179	D	483	MET	0	-0.031	0.008	51.407	-0.002	-0.002	0.000	0.000	0.000	0.000
180	D	484	PRO	0	0.002	0.015	49.605	0.001	0.001	0.000	0.000	0.000	0.000
181	D	485	PHE	0	-0.019	-0.011	47.781	-0.002	-0.002	0.000	0.000	0.000	0.000
182	D	486	ILE	0	-0.019	-0.005	43.023	-0.004	-0.004	0.000	0.000	0.000	0.000
183	D	487	VAL	0	0.039	0.023	44.620	0.003	0.003	0.000	0.000	0.000	0.000
184	D	488	THR	0	-0.046	-0.024	41.015	-0.004	-0.004	0.000	0.000	0.000	0.000
185	D	489	GLY	0	0.104	0.035	41.014	0.004	0.004	0.000	0.000	0.000	0.000
186	D	490	LEU	0	-0.056	-0.022	37.631	-0.004	-0.004	0.000	0.000	0.000	0.000
187	D	491	LYS	1	0.877	0.920	38.050	0.051	0.051	0.000	0.000	0.000	0.000
188	D	492	ARG	1	0.975	0.982	37.313	0.041	0.041	0.000	0.000	0.000	0.000
189	D	493	MET	0	-0.050	0.000	33.039	-0.007	-0.007	0.000	0.000	0.000	0.000
190	D	494	ALA	0	0.096	0.047	31.785	0.005	0.005	0.000	0.000	0.000	0.000
191	D	495	VAL	0	-0.005	0.001	27.382	-0.001	-0.001	0.000	0.000	0.000	0.000
192	D	496	THR	0	0.032	0.014	24.244	-0.011	-0.011	0.000	0.000	0.000	0.000
193	D	497	ILE	0	0.069	0.025	21.759	0.010	0.010	0.000	0.000	0.000	0.000
194	D	498	GLY	0	0.033	0.014	20.500	0.001	0.001	0.000	0.000	0.000	0.000
195	D	499	GLU	-1	-0.769	-0.876	21.194	-0.076	-0.076	0.000	0.000	0.000	0.000
196	D	500	GLN	0	0.001	0.011	23.888	0.024	0.024	0.000	0.000	0.000	0.000
197	D	501	ALA	0	-0.013	-0.005	19.696	0.014	0.014	0.000	0.000	0.000	0.000
198	D	502	GLN	0	-0.024	-0.015	20.075	0.007	0.007	0.000	0.000	0.000	0.000
199	D	503	ARG	1	0.759	0.870	21.592	0.060	0.060	0.000	0.000	0.000	0.000
200	D	504	ARG	1	0.849	0.908	21.993	0.102	0.102	0.000	0.000	0.000	0.000
201	D	505	GLY	0	0.063	0.042	19.966	0.015	0.015	0.000	0.000	0.000	0.000
202	D	506	ARG	1	0.862	0.932	20.712	-0.043	-0.043	0.000	0.000	0.000	0.000
203	D	507	VAL	0	-0.024	-0.006	23.153	0.020	0.020	0.000	0.000	0.000	0.000
204	D	508	GLY	0	0.052	0.016	22.246	-0.008	-0.008	0.000	0.000	0.000	0.000
205	D	509	ARG	1	0.819	0.916	17.267	-0.133	-0.133	0.000	0.000	0.000	0.000
206	D	510	VAL	0	0.011	0.005	19.837	0.022	0.022	0.000	0.000	0.000	0.000
207	D	511	LYS	1	0.973	0.980	22.278	-0.116	-0.116	0.000	0.000	0.000	0.000
208	D	512	PRO	0	0.045	0.014	24.279	-0.006	-0.006	0.000	0.000	0.000	0.000
209	D	513	GLY	0	0.010	0.000	25.225	0.003	0.003	0.000	0.000	0.000	0.000
210	D	514	ARG	1	0.907	0.949	26.652	-0.025	-0.025	0.000	0.000	0.000	0.000
211	D	515	TYR	0	-0.067	-0.040	26.346	0.002	0.002	0.000	0.000	0.000	0.000
212	D	516	TYR	0	0.009	0.018	28.484	-0.004	-0.004	0.000	0.000	0.000	0.000
213	D	517	ARG	1	0.896	0.963	28.960	0.082	0.082	0.000	0.000	0.000	0.000
214	D	518	SER	0	0.023	-0.012	31.684	0.000	0.000	0.000	0.000	0.000	0.000
215	D	519	GLN	0	0.018	-0.016	33.660	-0.005	-0.005	0.000	0.000	0.000	0.000
216	D	520	GLU	-1	-0.929	-0.948	33.961	-0.073	-0.073	0.000	0.000	0.000	0.000
217	D	521	THR	0	-0.027	-0.009	32.060	-0.002	-0.002	0.000	0.000	0.000	0.000
218	D	522	PRO	0	-0.052	-0.038	27.594	0.000	0.000	0.000	0.000	0.000	0.000
219	D	523	VAL	0	0.074	0.037	28.545	-0.007	-0.007	0.000	0.000	0.000	0.000
220	D	524	GLY	0	-0.078	-0.056	24.999	-0.009	-0.009	0.000	0.000	0.000	0.000
221	D	525	SER	0	0.021	0.016	24.614	-0.019	-0.019	0.000	0.000	0.000	0.000
222	D	526	LYS	1	0.793	0.904	25.385	0.100	0.100	0.000	0.000	0.000	0.000
223	D	527	ASP	-1	-0.832	-0.914	27.195	-0.104	-0.104	0.000	0.000	0.000	0.000
224	D	528	TYR	0	-0.014	-0.053	28.394	0.014	0.014	0.000	0.000	0.000	0.000
225	D	529	HIS	0	0.042	0.025	30.625	0.003	0.003	0.000	0.000	0.000	0.000
226	D	530	TYR	0	-0.007	-0.020	34.338	0.005	0.005	0.000	0.000	0.000	0.000
227	D	531	ASP	-1	-0.799	-0.906	30.491	-0.059	-0.059	0.000	0.000	0.000	0.000
228	D	532	LEU	0	-0.019	-0.014	32.413	0.004	0.004	0.000	0.000	0.000	0.000
229	D	533	LEU	0	-0.006	0.006	33.920	0.003	0.003	0.000	0.000	0.000	0.000
230	D	534	GLN	0	-0.011	-0.015	35.418	0.007	0.007	0.000	0.000	0.000	0.000
231	D	535	ALA	0	-0.019	-0.010	33.097	0.005	0.005	0.000	0.000	0.000	0.000
232	D	536	GLN	0	0.040	0.031	35.022	0.006	0.006	0.000	0.000	0.000	0.000
233	D	537	ARG	1	0.942	0.972	38.242	0.020	0.020	0.000	0.000	0.000	0.000
234	D	538	TYR	0	-0.081	-0.071	33.770	0.005	0.005	0.000	0.000	0.000	0.000
235	D	539	GLY	0	0.012	0.008	37.565	0.000	0.000	0.000	0.000	0.000	0.000
236	D	540	ILE	0	0.011	0.021	39.430	0.000	0.000	0.000	0.000	0.000	0.000
237	D	541	GLU	-1	-0.854	-0.915	42.705	-0.019	-0.019	0.000	0.000	0.000	0.000
238	D	542	ASP	-1	-0.856	-0.914	39.284	-0.032	-0.032	0.000	0.000	0.000	0.000
239	D	543	GLY	0	0.028	0.029	42.480	-0.002	-0.002	0.000	0.000	0.000	0.000
240	D	544	ILE	0	-0.092	-0.055	37.318	-0.004	-0.004	0.000	0.000	0.000	0.000
241	D	545	ASN	0	0.025	0.014	39.662	-0.002	-0.002	0.000	0.000	0.000	0.000
242	D	546	ILE	0	0.020	0.006	34.261	-0.006	-0.006	0.000	0.000	0.000	0.000
243	D	547	THR	0	0.032	0.001	35.017	-0.007	-0.007	0.000	0.000	0.000	0.000
244	D	548	LYS	1	0.896	0.972	35.499	0.074	0.074	0.000	0.000	0.000	0.000
245	D	549	SER	0	-0.069	-0.052	33.984	-0.005	-0.005	0.000	0.000	0.000	0.000
246	D	550	PHE	0	0.000	0.001	28.276	-0.007	-0.007	0.000	0.000	0.000	0.000
247	D	551	ARG	1	0.805	0.858	30.974	0.093	0.093	0.000	0.000	0.000	0.000
248	D	552	GLU	-1	-0.817	-0.917	32.229	-0.106	-0.106	0.000	0.000	0.000	0.000
249	D	553	MET	0	-0.034	0.000	26.843	-0.016	-0.016	0.000	0.000	0.000	0.000
250	D	554	ASN	0	-0.028	-0.048	26.699	-0.030	-0.030	0.000	0.000	0.000	0.000
251	D	555	TYR	0	-0.017	0.012	27.748	-0.017	-0.017	0.000	0.000	0.000	0.000
252	D	556	ASP	-1	-0.845	-0.904	27.753	-0.176	-0.176	0.000	0.000	0.000	0.000
253	D	557	TRP	0	-0.086	-0.082	23.562	-0.011	-0.011	0.000	0.000	0.000	0.000
254	D	558	SER	0	-0.027	0.000	22.949	-0.030	-0.030	0.000	0.000	0.000	0.000
255	D	559	LEU	0	-0.057	-0.026	20.482	-0.028	-0.028	0.000	0.000	0.000	0.000
256	D	560	TYR	0	-0.098	-0.089	22.708	-0.006	-0.006	0.000	0.000	0.000	0.000
257	D	561	GLU	-1	-0.886	-0.920	25.491	-0.236	-0.236	0.000	0.000	0.000	0.000
258	D	562	GLU	-1	-0.844	-0.918	27.750	-0.134	-0.134	0.000	0.000	0.000	0.000
259	D	563	ASP	-1	-0.859	-0.899	31.357	-0.110	-0.110	0.000	0.000	0.000	0.000
260	D	564	SER	0	0.055	-0.004	34.758	0.005	0.005	0.000	0.000	0.000	0.000
261	D	565	LEU	0	0.001	0.036	36.886	0.006	0.006	0.000	0.000	0.000	0.000
262	D	566	MET	0	0.021	0.007	36.684	0.009	0.009	0.000	0.000	0.000	0.000
263	D	567	ILE	0	0.003	-0.011	33.316	0.008	0.008	0.000	0.000	0.000	0.000
264	D	568	THR	0	-0.019	-0.026	37.307	0.005	0.005	0.000	0.000	0.000	0.000
265	D	569	GLN	0	-0.007	-0.017	40.650	0.004	0.004	0.000	0.000	0.000	0.000
266	D	570	LEU	0	0.023	0.011	36.656	0.005	0.005	0.000	0.000	0.000	0.000
267	D	571	GLU	-1	-0.815	-0.883	39.036	-0.084	-0.084	0.000	0.000	0.000	0.000
268	D	572	ILE	0	-0.031	-0.015	41.083	0.004	0.004	0.000	0.000	0.000	0.000
269	D	573	LEU	0	0.025	0.013	43.677	0.004	0.004	0.000	0.000	0.000	0.000
270	D	574	ASN	0	-0.001	0.009	39.503	0.000	0.000	0.000	0.000	0.000	0.000
271	D	575	ASN	0	0.002	0.003	42.945	0.003	0.003	0.000	0.000	0.000	0.000
272	D	576	LEU	0	0.021	0.027	45.476	0.002	0.002	0.000	0.000	0.000	0.000
273	D	577	LEU	0	-0.028	-0.001	42.535	0.003	0.003	0.000	0.000	0.000	0.000
274	D	578	ILE	0	-0.058	-0.029	42.881	0.003	0.003	0.000	0.000	0.000	0.000
275	D	579	SER	0	-0.068	-0.028	46.534	0.001	0.001	0.000	0.000	0.000	0.000
276	D	580	GLU	-1	-0.960	-0.971	49.816	-0.028	-0.028	0.000	0.000	0.000	0.000
277	D	581	GLU	-1	-0.906	-0.944	50.180	-0.020	-0.020	0.000	0.000	0.000	0.000
278	D	582	LEU	0	0.038	0.010	47.716	0.001	0.001	0.000	0.000	0.000	0.000
279	D	583	PRO	0	0.041	0.022	50.775	0.002	0.002	0.000	0.000	0.000	0.000
280	D	584	MET	0	0.061	0.011	52.583	0.001	0.001	0.000	0.000	0.000	0.000
281	D	585	ALA	0	-0.029	0.001	53.110	0.001	0.001	0.000	0.000	0.000	0.000
282	D	586	VAL	0	0.064	0.030	49.879	0.001	0.001	0.000	0.000	0.000	0.000
283	D	587	LYS	1	0.833	0.895	48.031	0.019	0.019	0.000	0.000	0.000	0.000
284	D	588	ASN	0	-0.055	-0.036	48.488	0.003	0.003	0.000	0.000	0.000	0.000
285	D	589	ILE	0	0.031	0.026	50.044	0.002	0.002	0.000	0.000	0.000	0.000
286	D	590	MET	0	-0.016	0.020	44.632	0.001	0.001	0.000	0.000	0.000	0.000
287	D	591	ALA	0	-0.066	-0.017	45.266	0.000	0.000	0.000	0.000	0.000	0.000
288	D	592	ARG	1	0.852	0.914	45.829	0.002	0.002	0.000	0.000	0.000	0.000
289	D	593	THR	0	-0.059	-0.023	47.353	0.001	0.001	0.000	0.000	0.000	0.000
290	D	594	ASP	-1	-0.797	-0.867	45.020	-0.001	-0.001	0.000	0.000	0.000	0.000
291	D	595	HIS	0	0.025	0.011	45.018	0.001	0.001	0.000	0.000	0.000	0.000
292	D	596	PRO	0	0.001	-0.001	41.819	0.000	0.000	0.000	0.000	0.000	0.000
293	D	597	GLU	-1	-0.747	-0.816	40.504	-0.037	-0.037	0.000	0.000	0.000	0.000
294	D	598	PRO	0	0.031	0.003	41.962	-0.002	-0.002	0.000	0.000	0.000	0.000
295	D	599	ILE	0	-0.004	0.006	40.501	0.001	0.001	0.000	0.000	0.000	0.000
296	D	600	GLN	0	-0.032	-0.017	43.842	0.000	0.000	0.000	0.000	0.000	0.000
297	D	601	LEU	0	-0.018	-0.020	46.410	0.000	0.000	0.000	0.000	0.000	0.000
298	D	602	ALA	0	0.011	0.001	45.868	0.000	0.000	0.000	0.000	0.000	0.000
299	D	603	TYR	0	-0.023	-0.037	42.360	-0.001	-0.001	0.000	0.000	0.000	0.000
300	D	604	ASN	0	0.059	0.018	48.262	-0.002	-0.002	0.000	0.000	0.000	0.000
301	D	605	SER	0	-0.038	-0.006	50.973	0.001	0.001	0.000	0.000	0.000	0.000
302	D	606	TYR	0	-0.041	-0.020	49.236	0.001	0.001	0.000	0.000	0.000	0.000
303	D	607	GLU	-1	-0.778	-0.902	53.918	-0.031	-0.031	0.000	0.000	0.000	0.000
304	D	608	THR	0	-0.052	-0.037	55.565	0.002	0.002	0.000	0.000	0.000	0.000
305	D	609	GLN	0	0.019	0.006	55.334	-0.001	-0.001	0.000	0.000	0.000	0.000
306	D	610	VAL	0	-0.045	-0.019	56.545	0.001	0.001	0.000	0.000	0.000	0.000
307	D	611	PRO	0	0.004	0.011	53.002	-0.001	-0.001	0.000	0.000	0.000	0.000
308	D	612	VAL	0	0.012	0.005	54.577	0.002	0.002	0.000	0.000	0.000	0.000
309	D	613	LEU	0	-0.039	-0.025	53.755	0.000	0.000	0.000	0.000	0.000	0.000
310	D	614	PHE	0	0.041	0.012	53.298	0.000	0.000	0.000	0.000	0.000	0.000
311	D	615	PRO	0	-0.030	-0.001	54.456	0.001	0.001	0.000	0.000	0.000	0.000
312	D	616	LYS	1	0.853	0.894	48.788	0.009	0.009	0.000	0.000	0.000	0.000
313	D	617	ILE	0	0.046	0.047	51.261	0.001	0.001	0.000	0.000	0.000	0.000
314	D	618	ARG	1	0.901	0.963	50.991	0.007	0.007	0.000	0.000	0.000	0.000
315	D	619	ASN	0	-0.092	-0.059	51.167	0.000	0.000	0.000	0.000	0.000	0.000
316	D	620	GLY	0	0.036	0.009	51.287	-0.002	-0.002	0.000	0.000	0.000	0.000
317	D	621	GLU	-1	-0.915	-0.945	53.759	-0.014	-0.014	0.000	0.000	0.000	0.000
318	D	622	VAL	0	0.067	0.030	55.733	0.001	0.001	0.000	0.000	0.000	0.000
319	D	623	THR	0	-0.070	-0.048	55.752	0.002	0.002	0.000	0.000	0.000	0.000
320	D	624	ASP	-1	-0.874	-0.949	58.236	-0.008	-0.008	0.000	0.000	0.000	0.000
321	D	625	THR	0	-0.089	-0.040	54.441	0.002	0.002	0.000	0.000	0.000	0.000
322	D	626	TYR	0	0.045	0.009	54.984	-0.002	-0.002	0.000	0.000	0.000	0.000
323	D	627	ASP	-1	-0.818	-0.883	48.848	-0.008	-0.008	0.000	0.000	0.000	0.000
324	D	628	ASN	0	-0.060	-0.035	52.040	-0.002	-0.002	0.000	0.000	0.000	0.000
325	D	629	TYR	0	0.009	0.016	46.592	0.001	0.001	0.000	0.000	0.000	0.000
326	D	630	THR	0	-0.037	-0.062	49.391	0.000	0.000	0.000	0.000	0.000	0.000
327	D	631	PHE	0	-0.042	-0.056	50.548	-0.001	-0.001	0.000	0.000	0.000	0.000
328	D	632	LEU	0	0.025	0.022	50.346	-0.001	-0.001	0.000	0.000	0.000	0.000
329	D	633	ASN	0	-0.073	-0.031	54.069	0.000	0.000	0.000	0.000	0.000	0.000
330	D	634	ALA	0	0.033	0.030	55.569	-0.001	-0.001	0.000	0.000	0.000	0.000
331	D	635	ARG	1	0.767	0.874	57.720	0.018	0.018	0.000	0.000	0.000	0.000
332	D	636	LYS	1	0.934	0.977	58.647	0.007	0.007	0.000	0.000	0.000	0.000
333	D	637	LEU	0	0.009	-0.003	57.254	0.000	0.000	0.000	0.000	0.000	0.000
334	D	638	GLY	0	-0.031	-0.011	59.865	0.000	0.000	0.000	0.000	0.000	0.000
335	D	639	ASP	-1	-0.868	-0.942	62.680	-0.016	-0.016	0.000	0.000	0.000	0.000
336	D	640	ASP	-1	-0.917	-0.928	63.221	-0.019	-0.019	0.000	0.000	0.000	0.000
337	D	641	VAL	0	0.039	0.031	57.218	0.000	0.000	0.000	0.000	0.000	0.000
338	D	642	PRO	0	0.004	0.010	55.795	0.000	0.000	0.000	0.000	0.000	0.000
339	D	643	PRO	0	0.027	0.011	56.794	-0.001	-0.001	0.000	0.000	0.000	0.000
340	D	644	TYR	0	-0.022	-0.027	51.465	0.000	0.000	0.000	0.000	0.000	0.000
341	D	645	VAL	0	0.057	0.024	48.736	-0.002	-0.002	0.000	0.000	0.000	0.000
342	D	646	TYR	0	-0.041	-0.066	42.098	-0.004	-0.004	0.000	0.000	0.000	0.000
343	D	647	ALA	0	0.016	0.019	47.658	0.003	0.003	0.000	0.000	0.000	0.000
344	D	648	THR	0	-0.014	-0.011	45.140	-0.003	-0.003	0.000	0.000	0.000	0.000
345	D	649	GLU	-1	-0.814	-0.906	43.908	-0.046	-0.046	0.000	0.000	0.000	0.000
346	D	650	ASP	-1	-0.913	-0.953	46.945	-0.025	-0.025	0.000	0.000	0.000	0.000
347	D	651	GLU	-1	-0.810	-0.891	49.481	-0.024	-0.024	0.000	0.000	0.000	0.000
348	D	652	ASP	-1	-0.749	-0.869	49.991	-0.037	-0.037	0.000	0.000	0.000	0.000
349	D	653	LEU	0	-0.021	-0.004	50.229	0.000	0.000	0.000	0.000	0.000	0.000
350	D	654	ALA	0	-0.006	-0.001	52.562	0.001	0.001	0.000	0.000	0.000	0.000
351	D	655	VAL	0	-0.003	-0.004	55.137	0.001	0.001	0.000	0.000	0.000	0.000
352	D	656	GLU	-1	-0.939	-0.966	55.073	-0.029	-0.029	0.000	0.000	0.000	0.000
353	D	657	LEU	0	-0.012	-0.014	54.770	0.001	0.001	0.000	0.000	0.000	0.000
354	D	658	LEU	0	-0.087	-0.044	58.293	0.001	0.001	0.000	0.000	0.000	0.000
355	D	659	GLY	0	-0.040	-0.002	60.451	0.001	0.001	0.000	0.000	0.000	0.000
356	D	660	LEU	0	-0.083	-0.028	59.965	0.000	0.000	0.000	0.000	0.000	0.000
357	D	661	ASP	-1	-0.868	-0.940	59.192	-0.030	-0.030	0.000	0.000	0.000	0.000
358	D	662	TRP	0	-0.062	-0.062	52.362	0.002	0.002	0.000	0.000	0.000	0.000
359	D	663	PRO	0	0.001	-0.001	57.629	-0.001	-0.001	0.000	0.000	0.000	0.000
360	D	664	ASP	-1	-0.899	-0.940	57.461	-0.036	-0.036	0.000	0.000	0.000	0.000
361	D	665	PRO	0	-0.068	-0.056	55.135	0.001	0.001	0.000	0.000	0.000	0.000
362	D	666	GLY	0	0.026	0.019	57.552	0.001	0.001	0.000	0.000	0.000	0.000
363	D	667	ASN	0	-0.066	-0.041	56.525	0.000	0.000	0.000	0.000	0.000	0.000
364	D	668	GLN	0	0.046	0.006	56.029	-0.002	-0.002	0.000	0.000	0.000	0.000
365	D	669	GLY	0	0.042	0.031	54.825	-0.002	-0.002	0.000	0.000	0.000	0.000
366	D	670	THR	0	-0.002	0.012	53.263	-0.003	-0.003	0.000	0.000	0.000	0.000
367	D	671	VAL	0	0.016	0.002	53.926	-0.002	-0.002	0.000	0.000	0.000	0.000
368	D	672	GLU	-1	-0.857	-0.923	52.622	-0.052	-0.052	0.000	0.000	0.000	0.000
369	D	673	ALA	0	-0.004	0.007	49.569	-0.003	-0.003	0.000	0.000	0.000	0.000
370	D	674	GLY	0	0.073	0.037	50.228	-0.003	-0.003	0.000	0.000	0.000	0.000
371	D	675	ARG	1	0.796	0.878	52.141	0.050	0.050	0.000	0.000	0.000	0.000
372	D	676	ALA	0	-0.014	0.004	49.034	-0.002	-0.002	0.000	0.000	0.000	0.000
373	D	677	LEU	0	0.013	0.007	45.675	-0.004	-0.004	0.000	0.000	0.000	0.000
374	D	678	LYS	1	0.945	0.964	48.191	0.048	0.048	0.000	0.000	0.000	0.000
375	D	679	GLN	0	-0.064	-0.030	49.978	-0.001	-0.001	0.000	0.000	0.000	0.000
376	D	680	VAL	0	0.036	0.011	44.075	-0.002	-0.002	0.000	0.000	0.000	0.000
377	D	681	VAL	0	0.026	0.018	45.820	-0.004	-0.004	0.000	0.000	0.000	0.000
378	D	682	GLY	0	-0.020	0.004	47.124	-0.002	-0.002	0.000	0.000	0.000	0.000
379	D	683	LEU	0	-0.004	-0.008	44.781	-0.001	-0.001	0.000	0.000	0.000	0.000
380	D	684	SER	0	0.041	0.038	42.132	-0.003	-0.003	0.000	0.000	0.000	0.000
381	D	685	THR	0	-0.046	-0.045	44.565	-0.003	-0.003	0.000	0.000	0.000	0.000
382	D	686	ALA	0	-0.060	-0.026	46.896	-0.001	-0.001	0.000	0.000	0.000	0.000
383	D	687	GLU	-1	-0.989	-0.978	40.633	-0.111	-0.111	0.000	0.000	0.000	0.000
384	D	688	ASN	0	-0.091	-0.040	41.023	-0.007	-0.007	0.000	0.000	0.000	0.000

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