FMO DATABASE

FMODB ID: 5295Z

Calculation Name: 5WWO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WWO

Chain ID: B

ChEMBL ID:

UniProt ID: P38333

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3377801.566931
FMO2-HF: Nuclear repulsion	3277169.985394
FMO2-HF: Total energy	-100631.581537
FMO2-MP2: Total energy	-100933.475819

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(B:205:ALA)

Summations of interaction energy for fragment #1(B:205:ALA)

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.
-0.696	0.978	0.092	-0.805	-0.961	0.004

Interaction energy analysis for fragmet #1(B:205:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.004

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	B	207	PRO	0	0.052	0.003	3.830	-1.749	-0.427	-0.009	-0.704	-0.609	0.004
4	B	208	GLU	-1	-0.775	-0.881	5.628	-0.504	-0.504	0.000	0.000	0.000	0.000
5	B	209	LYS	1	0.959	0.973	6.363	0.615	0.615	0.000	0.000	0.000	0.000
6	B	210	VAL	0	0.004	0.003	8.114	0.118	0.118	0.000	0.000	0.000	0.000
7	B	211	ILE	0	0.028	0.019	2.880	-0.192	0.160	0.101	-0.101	-0.352	0.000
8	B	212	LYS	1	0.905	0.956	7.493	0.647	0.647	0.000	0.000	0.000	0.000
9	B	213	ALA	0	0.009	0.013	10.474	0.060	0.060	0.000	0.000	0.000	0.000
10	B	214	TYR	0	-0.021	-0.047	10.576	0.040	0.040	0.000	0.000	0.000	0.000
11	B	215	THR	0	0.057	0.025	9.929	0.044	0.044	0.000	0.000	0.000	0.000
12	B	216	THR	0	-0.036	-0.009	12.414	0.006	0.006	0.000	0.000	0.000	0.000
13	B	217	VAL	0	-0.060	-0.038	15.346	0.015	0.015	0.000	0.000	0.000	0.000
14	B	218	GLY	0	0.048	0.018	15.158	0.006	0.006	0.000	0.000	0.000	0.000
15	B	219	SER	0	0.032	0.023	16.347	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	220	ILE	0	-0.055	-0.023	18.382	0.001	0.001	0.000	0.000	0.000	0.000
17	B	221	LEU	0	-0.087	-0.048	17.567	0.002	0.002	0.000	0.000	0.000	0.000
18	B	222	LYS	1	0.865	0.938	19.078	-0.013	-0.013	0.000	0.000	0.000	0.000
19	B	223	THR	0	0.025	0.012	22.272	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	224	TRP	0	-0.075	-0.032	24.284	0.001	0.001	0.000	0.000	0.000	0.000
21	B	225	THR	0	0.051	0.019	26.132	0.005	0.005	0.000	0.000	0.000	0.000
22	B	226	HIS	0	-0.017	-0.016	29.060	0.000	0.000	0.000	0.000	0.000	0.000
23	B	227	GLY	0	0.031	0.034	29.593	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	228	LYS	1	0.922	0.954	27.098	-0.026	-0.026	0.000	0.000	0.000	0.000
25	B	229	LEU	0	0.062	0.047	22.164	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	230	PRO	0	0.057	0.018	20.013	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	231	LYS	1	0.984	0.978	21.190	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	232	LEU	0	0.057	0.030	15.587	0.012	0.012	0.000	0.000	0.000	0.000
29	B	233	PHE	0	0.053	0.028	16.686	0.023	0.023	0.000	0.000	0.000	0.000
30	B	234	LYS	1	0.911	0.953	18.148	-0.052	-0.052	0.000	0.000	0.000	0.000
31	B	235	VAL	0	0.040	0.034	16.649	0.004	0.004	0.000	0.000	0.000	0.000
32	B	236	ILE	0	0.003	0.036	13.677	0.018	0.018	0.000	0.000	0.000	0.000
33	B	237	PRO	0	-0.034	-0.015	15.933	0.042	0.042	0.000	0.000	0.000	0.000
34	B	238	SER	0	-0.054	-0.035	18.248	0.004	0.004	0.000	0.000	0.000	0.000
35	B	239	LEU	0	-0.004	0.007	12.205	0.003	0.003	0.000	0.000	0.000	0.000
36	B	240	ARG	1	0.993	0.971	14.137	-0.391	-0.391	0.000	0.000	0.000	0.000
37	B	241	ASN	0	-0.045	-0.014	7.569	-0.247	-0.247	0.000	0.000	0.000	0.000
38	B	242	TRP	0	0.034	0.015	10.151	0.078	0.078	0.000	0.000	0.000	0.000
39	B	243	GLN	0	-0.016	-0.010	11.384	-0.031	-0.031	0.000	0.000	0.000	0.000
40	B	244	ASP	-1	-0.811	-0.912	6.002	2.013	2.013	0.000	0.000	0.000	0.000
41	B	245	VAL	0	-0.044	-0.020	7.446	-0.087	-0.087	0.000	0.000	0.000	0.000
42	B	246	ILE	0	-0.014	-0.004	9.328	-0.114	-0.114	0.000	0.000	0.000	0.000
43	B	247	TYR	0	0.050	0.022	8.503	-0.101	-0.101	0.000	0.000	0.000	0.000
44	B	248	VAL	0	-0.015	0.010	6.613	-0.050	-0.050	0.000	0.000	0.000	0.000
45	B	249	THR	0	-0.158	-0.097	9.344	-0.117	-0.117	0.000	0.000	0.000	0.000
46	B	250	ASN	0	0.002	-0.015	12.574	-0.015	-0.015	0.000	0.000	0.000	0.000
47	B	251	PRO	0	0.058	0.008	13.516	-0.026	-0.026	0.000	0.000	0.000	0.000
48	B	252	GLU	-1	-0.915	-0.951	16.762	0.145	0.145	0.000	0.000	0.000	0.000
49	B	253	GLU	-1	-0.779	-0.870	18.552	0.011	0.011	0.000	0.000	0.000	0.000
50	B	254	TRP	0	-0.056	-0.016	15.941	-0.008	-0.008	0.000	0.000	0.000	0.000
51	B	255	SER	0	0.039	0.010	21.073	0.002	0.002	0.000	0.000	0.000	0.000
52	B	256	PRO	0	0.039	-0.005	24.535	0.010	0.010	0.000	0.000	0.000	0.000
53	B	257	HIS	0	0.011	0.000	26.907	0.009	0.009	0.000	0.000	0.000	0.000
54	B	258	VAL	0	0.016	0.019	21.037	0.003	0.003	0.000	0.000	0.000	0.000
55	B	259	VAL	0	0.056	0.050	22.327	0.012	0.012	0.000	0.000	0.000	0.000
56	B	260	TYR	0	-0.050	0.001	23.933	0.010	0.010	0.000	0.000	0.000	0.000
57	B	261	GLU	-1	-0.805	-0.904	25.692	0.087	0.087	0.000	0.000	0.000	0.000
58	B	262	ALA	0	0.006	0.012	20.557	0.005	0.005	0.000	0.000	0.000	0.000
59	B	263	THR	0	-0.001	-0.015	22.582	0.017	0.017	0.000	0.000	0.000	0.000
60	B	264	LYS	1	0.771	0.867	24.289	-0.076	-0.076	0.000	0.000	0.000	0.000
61	B	265	LEU	0	-0.044	0.003	21.107	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	266	PHE	0	0.063	0.016	16.513	0.004	0.004	0.000	0.000	0.000	0.000
63	B	267	VAL	0	-0.007	-0.003	22.118	0.009	0.009	0.000	0.000	0.000	0.000
64	B	268	SER	0	-0.097	-0.061	24.885	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	269	ASN	0	-0.025	-0.018	23.093	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	270	LEU	0	0.030	0.053	18.471	0.010	0.010	0.000	0.000	0.000	0.000
67	B	271	THR	0	0.051	0.013	22.445	-0.020	-0.020	0.000	0.000	0.000	0.000
68	B	272	ALA	0	0.023	0.001	23.620	0.008	0.008	0.000	0.000	0.000	0.000
69	B	273	LYS	1	0.987	0.994	21.208	-0.287	-0.287	0.000	0.000	0.000	0.000
70	B	274	GLU	-1	-0.760	-0.870	17.286	0.435	0.435	0.000	0.000	0.000	0.000
71	B	275	SER	0	0.043	0.017	19.744	0.003	0.003	0.000	0.000	0.000	0.000
72	B	276	GLN	0	-0.017	0.002	22.389	-0.011	-0.011	0.000	0.000	0.000	0.000
73	B	277	LYS	1	0.831	0.902	16.145	-0.472	-0.472	0.000	0.000	0.000	0.000
74	B	278	PHE	0	0.041	0.019	17.934	0.004	0.004	0.000	0.000	0.000	0.000
75	B	279	ILE	0	-0.064	-0.040	19.204	-0.013	-0.013	0.000	0.000	0.000	0.000
76	B	280	ASN	0	-0.038	-0.020	20.162	0.006	0.006	0.000	0.000	0.000	0.000
77	B	281	LEU	0	0.013	0.025	13.596	-0.008	-0.008	0.000	0.000	0.000	0.000
78	B	282	ILE	0	0.008	0.006	16.094	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	283	LEU	0	-0.070	-0.035	19.556	-0.022	-0.022	0.000	0.000	0.000	0.000
80	B	284	LEU	0	-0.022	-0.025	23.117	-0.018	-0.018	0.000	0.000	0.000	0.000
81	B	285	GLU	-1	-0.837	-0.903	18.982	0.172	0.172	0.000	0.000	0.000	0.000
82	B	286	ARG	1	0.897	0.946	21.832	-0.119	-0.119	0.000	0.000	0.000	0.000
83	B	287	PHE	0	-0.066	-0.057	23.749	-0.016	-0.016	0.000	0.000	0.000	0.000
84	B	288	ARG	1	0.809	0.867	25.643	-0.123	-0.123	0.000	0.000	0.000	0.000
85	B	289	ASP	-1	-0.813	-0.884	22.283	0.110	0.110	0.000	0.000	0.000	0.000
86	B	290	ASN	0	-0.096	-0.057	25.932	-0.010	-0.010	0.000	0.000	0.000	0.000
87	B	291	ILE	0	-0.059	-0.022	28.319	-0.008	-0.008	0.000	0.000	0.000	0.000
88	B	292	GLU	-1	-0.901	-0.962	28.796	0.052	0.052	0.000	0.000	0.000	0.000
89	B	293	THR	0	-0.045	-0.037	27.157	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	294	SER	0	-0.038	-0.008	30.425	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	295	GLU	-1	-0.899	-0.957	33.041	0.028	0.028	0.000	0.000	0.000	0.000
92	B	296	ASP	-1	-0.849	-0.894	36.567	0.041	0.041	0.000	0.000	0.000	0.000
93	B	297	HIS	1	0.841	0.944	33.725	-0.049	-0.049	0.000	0.000	0.000	0.000
94	B	298	SER	0	-0.046	-0.034	35.360	0.004	0.004	0.000	0.000	0.000	0.000
95	B	299	LEU	0	0.005	0.002	29.716	0.003	0.003	0.000	0.000	0.000	0.000
96	B	300	ASN	0	0.045	0.019	30.312	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	301	TYR	0	0.072	0.020	32.099	0.006	0.006	0.000	0.000	0.000	0.000
98	B	302	HIS	0	0.047	0.009	29.644	0.006	0.006	0.000	0.000	0.000	0.000
99	B	303	ILE	0	0.055	0.036	26.598	0.006	0.006	0.000	0.000	0.000	0.000
100	B	304	TYR	0	0.032	-0.016	29.269	0.007	0.007	0.000	0.000	0.000	0.000
101	B	305	ARG	1	0.868	0.939	31.551	-0.065	-0.065	0.000	0.000	0.000	0.000
102	B	306	ALA	0	0.004	0.007	26.821	0.003	0.003	0.000	0.000	0.000	0.000
103	B	307	VAL	0	0.036	0.024	28.839	0.007	0.007	0.000	0.000	0.000	0.000
104	B	308	LYS	1	0.924	0.967	30.006	-0.062	-0.062	0.000	0.000	0.000	0.000
105	B	309	LYS	1	0.885	0.943	29.588	-0.086	-0.086	0.000	0.000	0.000	0.000
106	B	310	SER	0	0.005	-0.013	27.330	0.004	0.004	0.000	0.000	0.000	0.000
107	B	311	LEU	0	0.011	0.012	29.076	0.005	0.005	0.000	0.000	0.000	0.000
108	B	312	TYR	0	-0.035	-0.014	32.171	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	313	LYS	1	0.804	0.895	25.734	-0.167	-0.167	0.000	0.000	0.000	0.000
110	B	314	PRO	0	0.046	0.026	29.621	0.010	0.010	0.000	0.000	0.000	0.000
111	B	315	SER	0	0.012	0.009	29.656	0.007	0.007	0.000	0.000	0.000	0.000
112	B	316	ALA	0	-0.004	-0.001	25.378	0.005	0.005	0.000	0.000	0.000	0.000
113	B	317	PHE	0	0.053	0.033	26.420	0.009	0.009	0.000	0.000	0.000	0.000
114	B	318	PHE	0	0.019	-0.005	28.582	0.000	0.000	0.000	0.000	0.000	0.000
115	B	319	LYS	1	0.889	0.947	26.606	-0.164	-0.164	0.000	0.000	0.000	0.000
116	B	320	GLY	0	0.008	0.001	24.003	0.011	0.011	0.000	0.000	0.000	0.000
117	B	321	PHE	0	0.000	0.000	24.285	0.006	0.006	0.000	0.000	0.000	0.000
118	B	322	LEU	0	-0.013	-0.008	26.814	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	323	PHE	0	0.011	-0.007	28.893	-0.007	-0.007	0.000	0.000	0.000	0.000
120	B	324	PRO	0	0.069	0.034	24.808	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	325	LEU	0	0.029	0.036	26.986	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	326	VAL	0	-0.079	-0.047	28.779	-0.008	-0.008	0.000	0.000	0.000	0.000
123	B	327	GLU	-1	-0.849	-0.897	29.086	0.124	0.124	0.000	0.000	0.000	0.000
124	B	328	THR	0	-0.029	-0.012	25.229	0.003	0.003	0.000	0.000	0.000	0.000
125	B	329	GLY	0	0.034	0.012	28.561	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	330	CYS	0	-0.058	-0.006	31.457	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	331	ASN	0	0.064	0.032	32.314	-0.008	-0.008	0.000	0.000	0.000	0.000
128	B	332	VAL	0	0.059	-0.004	35.086	0.002	0.002	0.000	0.000	0.000	0.000
129	B	333	ARG	1	0.861	0.951	35.746	-0.048	-0.048	0.000	0.000	0.000	0.000
130	B	334	GLU	-1	-0.710	-0.834	29.846	0.093	0.093	0.000	0.000	0.000	0.000
131	B	335	ALA	0	0.023	0.002	33.878	0.003	0.003	0.000	0.000	0.000	0.000
132	B	336	THR	0	-0.055	-0.035	35.987	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	337	ILE	0	-0.001	0.015	34.194	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	338	ALA	0	0.021	0.018	32.598	0.001	0.001	0.000	0.000	0.000	0.000
135	B	339	GLY	0	0.016	-0.001	34.490	0.001	0.001	0.000	0.000	0.000	0.000
136	B	340	SER	0	-0.058	-0.036	37.743	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	341	VAL	0	-0.010	-0.006	34.006	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	342	LEU	0	0.020	0.004	35.720	0.000	0.000	0.000	0.000	0.000	0.000
139	B	343	ALA	0	0.017	0.005	37.436	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	344	LYN	0	-0.003	0.045	39.626	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	345	VAL	0	-0.022	0.001	36.033	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	346	SER	0	-0.043	-0.018	39.216	0.000	0.000	0.000	0.000	0.000	0.000
143	B	347	VAL	0	0.018	-0.001	36.639	0.005	0.005	0.000	0.000	0.000	0.000
144	B	348	PRO	0	0.027	0.013	37.197	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	349	ALA	0	0.099	0.041	39.549	0.003	0.003	0.000	0.000	0.000	0.000
146	B	350	LEU	0	0.030	0.037	38.071	0.000	0.000	0.000	0.000	0.000	0.000
147	B	351	HIS	0	0.001	-0.014	33.414	0.006	0.006	0.000	0.000	0.000	0.000
148	B	352	SER	0	0.036	0.016	37.047	0.002	0.002	0.000	0.000	0.000	0.000
149	B	353	SER	0	-0.034	-0.026	39.219	0.000	0.000	0.000	0.000	0.000	0.000
150	B	354	ALA	0	0.019	0.012	36.741	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	355	ALA	0	-0.012	-0.008	35.282	0.002	0.002	0.000	0.000	0.000	0.000
152	B	356	LEU	0	-0.005	-0.009	36.467	0.000	0.000	0.000	0.000	0.000	0.000
153	B	357	SER	0	-0.010	-0.046	39.614	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	358	TYR	0	-0.128	-0.083	30.517	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	359	LEU	0	0.008	-0.004	34.806	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	360	LEU	0	-0.015	-0.004	37.598	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	361	ARG	1	0.825	0.897	38.623	-0.083	-0.083	0.000	0.000	0.000	0.000
158	B	362	LEU	0	0.034	0.045	33.875	0.001	0.001	0.000	0.000	0.000	0.000
159	B	363	PRO	0	0.027	0.024	36.322	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	364	PHE	0	-0.004	-0.017	39.021	0.000	0.000	0.000	0.000	0.000	0.000
161	B	365	SER	0	0.065	0.036	37.533	0.000	0.000	0.000	0.000	0.000	0.000
162	B	366	PRO	0	0.000	0.003	40.287	0.001	0.001	0.000	0.000	0.000	0.000
163	B	367	PRO	0	0.028	0.007	36.285	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	368	THR	0	0.103	0.033	36.776	0.003	0.003	0.000	0.000	0.000	0.000
165	B	369	THR	0	-0.070	-0.039	37.934	0.000	0.000	0.000	0.000	0.000	0.000
166	B	370	VAL	0	-0.008	0.001	38.782	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	371	PHE	0	0.016	0.008	33.844	0.000	0.000	0.000	0.000	0.000	0.000
168	B	372	ILE	0	0.019	0.019	38.994	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	373	LYS	1	0.778	0.874	41.550	-0.051	-0.051	0.000	0.000	0.000	0.000
170	B	374	ILE	0	-0.015	-0.001	39.864	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	375	LEU	0	-0.020	-0.016	37.740	0.000	0.000	0.000	0.000	0.000	0.000
172	B	376	LEU	0	-0.006	0.006	42.031	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	377	ASP	-1	-0.794	-0.885	45.232	0.049	0.049	0.000	0.000	0.000	0.000
174	B	378	LYS	1	0.774	0.902	40.646	-0.069	-0.069	0.000	0.000	0.000	0.000
175	B	379	LYS	1	0.881	0.948	45.401	-0.045	-0.045	0.000	0.000	0.000	0.000
176	B	380	TYR	0	0.038	0.030	41.601	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	381	ALA	0	0.015	0.009	47.075	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	382	LEU	0	-0.018	-0.007	44.684	0.004	0.004	0.000	0.000	0.000	0.000
179	B	383	PRO	0	0.033	0.015	44.024	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	384	TYR	0	0.071	0.023	47.320	0.000	0.000	0.000	0.000	0.000	0.000
181	B	385	GLN	0	0.023	0.024	43.878	0.000	0.000	0.000	0.000	0.000	0.000
182	B	386	THR	0	0.008	0.002	42.809	0.000	0.000	0.000	0.000	0.000	0.000
183	B	387	VAL	0	0.003	0.004	45.315	0.000	0.000	0.000	0.000	0.000	0.000
184	B	388	ASP	-1	-0.790	-0.862	48.384	0.051	0.051	0.000	0.000	0.000	0.000
185	B	389	ASP	-1	-0.763	-0.843	43.189	0.071	0.071	0.000	0.000	0.000	0.000
186	B	390	CYS	0	-0.069	-0.028	45.887	0.000	0.000	0.000	0.000	0.000	0.000
187	B	391	VAL	0	0.011	0.008	47.277	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	392	TYR	0	0.024	-0.005	46.789	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	393	TYR	0	-0.026	-0.009	42.801	-0.002	-0.002	0.000	0.000	0.000	0.000
190	B	394	PHE	0	-0.014	-0.024	46.624	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	395	MET	0	0.043	0.025	49.723	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	396	ARG	1	0.825	0.930	41.676	-0.064	-0.064	0.000	0.000	0.000	0.000
193	B	397	PHE	0	-0.076	-0.040	45.137	0.000	0.000	0.000	0.000	0.000	0.000
194	B	398	ARG	1	0.873	0.934	50.584	-0.041	-0.041	0.000	0.000	0.000	0.000
195	B	399	ILE	0	-0.065	-0.038	53.342	0.001	0.001	0.000	0.000	0.000	0.000
196	B	400	LEU	0	0.001	0.005	51.569	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	401	ASP	-1	-0.951	-0.968	55.847	0.030	0.030	0.000	0.000	0.000	0.000
198	B	402	ASP	-1	-0.975	-0.980	55.978	0.034	0.034	0.000	0.000	0.000	0.000
199	B	411	ARG	1	1.026	1.015	46.022	-0.044	-0.044	0.000	0.000	0.000	0.000
200	B	412	VAL	0	0.025	0.012	50.821	0.000	0.000	0.000	0.000	0.000	0.000
201	B	413	LEU	0	-0.011	0.010	47.969	0.002	0.002	0.000	0.000	0.000	0.000
202	B	414	PRO	0	0.053	0.025	45.364	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	415	VAL	0	0.065	0.010	48.546	0.001	0.001	0.000	0.000	0.000	0.000
204	B	416	ILE	0	-0.007	-0.006	43.681	0.000	0.000	0.000	0.000	0.000	0.000
205	B	417	TRP	0	0.045	0.020	46.158	0.000	0.000	0.000	0.000	0.000	0.000
206	B	418	HIS	0	0.018	0.015	47.746	0.000	0.000	0.000	0.000	0.000	0.000
207	B	419	LYS	1	0.936	0.961	49.104	-0.038	-0.038	0.000	0.000	0.000	0.000
208	B	420	ALA	0	0.010	0.017	46.309	0.000	0.000	0.000	0.000	0.000	0.000
209	B	421	PHE	0	0.039	0.014	48.227	0.000	0.000	0.000	0.000	0.000	0.000
210	B	422	LEU	0	-0.012	-0.004	51.122	0.000	0.000	0.000	0.000	0.000	0.000
211	B	423	THR	0	-0.041	-0.033	48.359	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	424	PHE	0	-0.004	-0.009	49.048	0.000	0.000	0.000	0.000	0.000	0.000
213	B	425	ALA	0	0.030	0.013	51.069	0.000	0.000	0.000	0.000	0.000	0.000
214	B	426	GLN	0	-0.017	-0.003	54.094	0.001	0.001	0.000	0.000	0.000	0.000
215	B	427	ARG	1	0.858	0.940	50.577	-0.049	-0.049	0.000	0.000	0.000	0.000
216	B	428	TYR	0	-0.012	-0.022	47.968	0.000	0.000	0.000	0.000	0.000	0.000
217	B	429	LYS	1	0.859	0.945	53.625	-0.036	-0.036	0.000	0.000	0.000	0.000
218	B	430	ASN	0	0.023	-0.001	57.107	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	431	ASP	-1	-0.873	-0.921	53.296	0.046	0.046	0.000	0.000	0.000	0.000
220	B	432	ILE	0	-0.005	0.011	53.503	0.002	0.002	0.000	0.000	0.000	0.000
221	B	433	THR	0	0.034	0.008	55.811	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	434	GLN	0	0.022	-0.006	58.300	0.000	0.000	0.000	0.000	0.000	0.000
223	B	435	ASP	-1	-0.818	-0.895	58.475	0.036	0.036	0.000	0.000	0.000	0.000
224	B	436	GLN	0	-0.025	-0.031	52.389	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	437	ARG	1	0.820	0.901	56.661	-0.035	-0.035	0.000	0.000	0.000	0.000
226	B	438	ASP	-1	-0.842	-0.919	58.852	0.032	0.032	0.000	0.000	0.000	0.000
227	B	439	PHE	0	0.015	0.004	55.880	0.000	0.000	0.000	0.000	0.000	0.000
228	B	440	LEU	0	-0.031	0.009	52.595	0.000	0.000	0.000	0.000	0.000	0.000
229	B	441	LEU	0	-0.014	-0.015	56.381	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	442	GLU	-1	-0.894	-0.946	58.728	0.033	0.033	0.000	0.000	0.000	0.000
231	B	443	THR	0	-0.037	-0.048	53.101	0.000	0.000	0.000	0.000	0.000	0.000
232	B	444	VAL	0	-0.048	-0.031	55.896	0.000	0.000	0.000	0.000	0.000	0.000
233	B	445	ARG	1	0.930	0.975	57.617	-0.030	-0.030	0.000	0.000	0.000	0.000
234	B	446	GLN	0	0.030	0.031	57.160	0.000	0.000	0.000	0.000	0.000	0.000
235	B	447	ARG	1	0.800	0.899	51.808	-0.038	-0.038	0.000	0.000	0.000	0.000
236	B	448	GLY	0	0.020	0.024	55.202	0.001	0.001	0.000	0.000	0.000	0.000
237	B	449	HIS	0	-0.006	0.005	54.879	0.000	0.000	0.000	0.000	0.000	0.000
238	B	450	LYS	1	0.935	0.954	56.948	-0.026	-0.026	0.000	0.000	0.000	0.000
239	B	451	ASP	-1	-0.829	-0.919	58.925	0.027	0.027	0.000	0.000	0.000	0.000
240	B	452	ILE	0	-0.027	-0.027	53.463	0.000	0.000	0.000	0.000	0.000	0.000
241	B	453	GLY	0	0.017	0.012	57.523	0.001	0.001	0.000	0.000	0.000	0.000
242	B	454	PRO	0	0.010	-0.006	58.847	0.000	0.000	0.000	0.000	0.000	0.000
243	B	455	GLU	-1	-0.867	-0.917	58.515	0.032	0.032	0.000	0.000	0.000	0.000
244	B	456	ILE	0	-0.013	-0.002	54.520	0.000	0.000	0.000	0.000	0.000	0.000
245	B	457	ARG	1	0.972	0.988	58.034	-0.027	-0.027	0.000	0.000	0.000	0.000
246	B	458	ARG	1	0.807	0.882	60.448	-0.031	-0.031	0.000	0.000	0.000	0.000
247	B	459	GLU	-1	-0.799	-0.894	57.917	0.034	0.034	0.000	0.000	0.000	0.000
248	B	460	LEU	0	0.001	-0.006	56.048	0.000	0.000	0.000	0.000	0.000	0.000
249	B	461	LEU	0	-0.018	-0.008	59.953	0.000	0.000	0.000	0.000	0.000	0.000
250	B	462	ALA	0	-0.036	0.000	62.401	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	463	GLY	0	-0.041	-0.008	60.863	0.000	0.000	0.000	0.000	0.000	0.000
252	B	464	ALA	0	0.003	0.008	61.690	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	465	SER	0	-0.032	-0.034	60.315	0.001	0.001	0.000	0.000	0.000	0.000
254	B	466	ARG	1	0.808	0.882	52.289	-0.048	-0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:205:ALA)