FMO DATABASE

FMODB ID: 49NYN

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	OptH
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	-3377355.506697
FMO2-HF: Nuclear repulsion	3276725.121505
FMO2-HF: Total energy	-100630.385192
FMO2-MP2: Total energy	-100932.252194

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.
-0.636	1.074	0.113	-0.846	-0.977	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 : 0.018 / q_NPA : 0.000

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	0.047	0.004	3.764	-1.804	-0.446	-0.007	-0.738	-0.613	0.004
4	B	208	GLU	-1	-0.816	-0.909	5.572	-0.772	-0.772	0.000	0.000	0.000	0.000
5	B	209	LYS	1	0.924	0.949	6.302	0.668	0.668	0.000	0.000	0.000	0.000
6	B	210	VAL	0	0.013	0.009	7.878	0.129	0.129	0.000	0.000	0.000	0.000
7	B	211	ILE	0	0.033	0.021	2.800	-0.164	0.188	0.120	-0.108	-0.364	0.000
8	B	212	LYS	1	0.965	0.989	7.429	0.603	0.603	0.000	0.000	0.000	0.000
9	B	213	ALA	0	0.005	0.009	10.417	0.065	0.065	0.000	0.000	0.000	0.000
10	B	214	TYR	0	-0.013	-0.041	10.520	0.042	0.042	0.000	0.000	0.000	0.000
11	B	215	THR	0	0.067	0.036	9.853	0.049	0.049	0.000	0.000	0.000	0.000
12	B	216	THR	0	-0.043	-0.010	12.370	0.007	0.007	0.000	0.000	0.000	0.000
13	B	217	VAL	0	-0.050	-0.035	15.241	0.015	0.015	0.000	0.000	0.000	0.000
14	B	218	GLY	0	0.052	0.020	15.110	0.007	0.007	0.000	0.000	0.000	0.000
15	B	219	SER	0	-0.013	0.005	16.305	0.005	0.005	0.000	0.000	0.000	0.000
16	B	220	ILE	0	-0.014	-0.004	18.345	0.001	0.001	0.000	0.000	0.000	0.000
17	B	221	LEU	0	-0.084	-0.048	17.439	0.001	0.001	0.000	0.000	0.000	0.000
18	B	222	LYS	1	1.000	1.017	19.333	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	223	THR	0	-0.006	-0.004	22.242	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	224	TRP	0	-0.052	-0.019	24.262	0.000	0.000	0.000	0.000	0.000	0.000
21	B	225	THR	0	0.046	0.025	26.117	0.006	0.006	0.000	0.000	0.000	0.000
22	B	226	HIS	0	-0.028	-0.029	29.055	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	227	GLY	0	0.040	0.039	29.578	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	228	LYS	1	0.920	0.951	27.098	-0.027	-0.027	0.000	0.000	0.000	0.000
25	B	229	LEU	0	0.065	0.051	22.455	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	230	PRO	0	0.038	0.013	20.021	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	231	LYS	1	0.982	0.976	21.175	0.003	0.003	0.000	0.000	0.000	0.000
28	B	232	LEU	0	0.064	0.033	15.332	0.012	0.012	0.000	0.000	0.000	0.000
29	B	233	PHE	0	0.045	0.029	16.702	0.023	0.023	0.000	0.000	0.000	0.000
30	B	234	LYS	1	0.934	0.954	18.135	-0.051	-0.051	0.000	0.000	0.000	0.000
31	B	235	VAL	0	0.042	0.037	16.379	0.005	0.005	0.000	0.000	0.000	0.000
32	B	236	ILE	0	-0.002	0.043	13.789	0.017	0.017	0.000	0.000	0.000	0.000
33	B	237	PRO	0	-0.043	-0.021	15.928	0.043	0.043	0.000	0.000	0.000	0.000
34	B	238	SER	0	-0.056	-0.044	18.233	0.003	0.003	0.000	0.000	0.000	0.000
35	B	239	LEU	0	-0.007	0.005	12.378	0.001	0.001	0.000	0.000	0.000	0.000
36	B	240	ARG	1	0.992	0.972	14.021	-0.391	-0.391	0.000	0.000	0.000	0.000
37	B	241	ASN	0	0.002	0.008	7.849	-0.178	-0.178	0.000	0.000	0.000	0.000
38	B	242	TRP	0	0.014	-0.002	10.151	0.085	0.085	0.000	0.000	0.000	0.000
39	B	243	GLN	0	0.004	-0.005	11.231	-0.057	-0.057	0.000	0.000	0.000	0.000
40	B	244	ASP	-1	-0.845	-0.921	6.081	2.276	2.276	0.000	0.000	0.000	0.000
41	B	245	VAL	0	-0.055	-0.024	7.441	-0.087	-0.087	0.000	0.000	0.000	0.000
42	B	246	ILE	0	-0.013	-0.006	9.320	-0.115	-0.115	0.000	0.000	0.000	0.000
43	B	247	TYR	0	0.033	0.017	8.419	-0.096	-0.096	0.000	0.000	0.000	0.000
44	B	248	VAL	0	-0.011	0.013	6.264	-0.047	-0.047	0.000	0.000	0.000	0.000
45	B	249	THR	0	-0.162	-0.104	9.332	-0.129	-0.129	0.000	0.000	0.000	0.000
46	B	250	ASN	0	-0.021	-0.034	12.561	-0.015	-0.015	0.000	0.000	0.000	0.000
47	B	251	PRO	0	0.048	0.004	13.467	-0.029	-0.029	0.000	0.000	0.000	0.000
48	B	252	GLU	-1	-0.913	-0.949	16.754	0.157	0.157	0.000	0.000	0.000	0.000
49	B	253	GLU	-1	-0.870	-0.914	18.544	0.029	0.029	0.000	0.000	0.000	0.000
50	B	254	TRP	0	-0.072	-0.026	16.003	-0.010	-0.010	0.000	0.000	0.000	0.000
51	B	255	SER	0	0.042	0.009	21.062	0.002	0.002	0.000	0.000	0.000	0.000
52	B	256	PRO	0	0.023	-0.014	24.525	0.011	0.011	0.000	0.000	0.000	0.000
53	B	257	HIS	0	0.017	0.006	26.898	0.009	0.009	0.000	0.000	0.000	0.000
54	B	258	VAL	0	0.018	0.017	21.091	0.003	0.003	0.000	0.000	0.000	0.000
55	B	259	VAL	0	0.052	0.050	22.571	0.012	0.012	0.000	0.000	0.000	0.000
56	B	260	TYR	0	-0.068	-0.012	23.926	0.010	0.010	0.000	0.000	0.000	0.000
57	B	261	GLU	-1	-0.894	-0.964	25.422	0.091	0.091	0.000	0.000	0.000	0.000
58	B	262	ALA	0	-0.007	0.006	20.541	0.005	0.005	0.000	0.000	0.000	0.000
59	B	263	THR	0	-0.005	-0.012	22.575	0.017	0.017	0.000	0.000	0.000	0.000
60	B	264	LYS	1	0.889	0.941	24.285	-0.081	-0.081	0.000	0.000	0.000	0.000
61	B	265	LEU	0	-0.033	0.005	21.092	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	266	PHE	0	0.063	0.020	16.695	0.004	0.004	0.000	0.000	0.000	0.000
63	B	267	VAL	0	-0.010	-0.004	22.115	0.009	0.009	0.000	0.000	0.000	0.000
64	B	268	SER	0	-0.097	-0.066	24.884	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	269	ASN	0	-0.026	-0.022	23.063	-0.013	-0.013	0.000	0.000	0.000	0.000
66	B	270	LEU	0	0.006	0.041	18.474	0.008	0.008	0.000	0.000	0.000	0.000
67	B	271	THR	0	0.044	0.009	22.230	-0.018	-0.018	0.000	0.000	0.000	0.000
68	B	272	ALA	0	0.012	-0.011	23.625	0.008	0.008	0.000	0.000	0.000	0.000
69	B	273	LYS	1	0.989	0.992	21.046	-0.307	-0.307	0.000	0.000	0.000	0.000
70	B	274	GLU	-1	-0.765	-0.883	17.224	0.458	0.458	0.000	0.000	0.000	0.000
71	B	275	SER	0	0.040	0.016	19.749	0.004	0.004	0.000	0.000	0.000	0.000
72	B	276	GLN	0	0.000	0.003	22.393	-0.009	-0.009	0.000	0.000	0.000	0.000
73	B	277	LYS	1	0.837	0.918	16.677	-0.473	-0.473	0.000	0.000	0.000	0.000
74	B	278	PHE	0	0.049	0.029	18.041	0.005	0.005	0.000	0.000	0.000	0.000
75	B	279	ILE	0	-0.069	-0.042	19.207	-0.013	-0.013	0.000	0.000	0.000	0.000
76	B	280	ASN	0	-0.040	-0.023	20.076	0.008	0.008	0.000	0.000	0.000	0.000
77	B	281	LEU	0	0.012	0.025	13.955	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	282	ILE	0	0.033	0.022	16.341	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	283	LEU	0	-0.078	-0.040	19.556	-0.024	-0.024	0.000	0.000	0.000	0.000
80	B	284	LEU	0	-0.023	-0.025	23.127	-0.019	-0.019	0.000	0.000	0.000	0.000
81	B	285	GLU	-1	-0.846	-0.907	18.846	0.196	0.196	0.000	0.000	0.000	0.000
82	B	286	ARG	1	0.905	0.954	22.052	-0.134	-0.134	0.000	0.000	0.000	0.000
83	B	287	PHE	0	-0.073	-0.064	23.747	-0.018	-0.018	0.000	0.000	0.000	0.000
84	B	288	ARG	1	0.835	0.895	25.502	-0.141	-0.141	0.000	0.000	0.000	0.000
85	B	289	ASP	-1	-0.789	-0.874	22.245	0.127	0.127	0.000	0.000	0.000	0.000
86	B	290	ASN	0	-0.097	-0.057	25.932	-0.012	-0.012	0.000	0.000	0.000	0.000
87	B	291	ILE	0	-0.035	-0.011	28.316	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	292	GLU	-1	-0.905	-0.947	28.704	0.061	0.061	0.000	0.000	0.000	0.000
89	B	293	THR	0	-0.056	-0.037	27.238	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	294	SER	0	-0.052	-0.014	30.422	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	295	GLU	-1	-0.898	-0.958	33.037	0.033	0.033	0.000	0.000	0.000	0.000
92	B	296	ASP	-1	-0.867	-0.896	36.563	0.046	0.046	0.000	0.000	0.000	0.000
93	B	297	HIS	1	0.776	0.885	33.717	-0.056	-0.056	0.000	0.000	0.000	0.000
94	B	298	SER	0	-0.055	-0.051	35.376	0.004	0.004	0.000	0.000	0.000	0.000
95	B	299	LEU	0	0.001	0.002	29.786	0.003	0.003	0.000	0.000	0.000	0.000
96	B	300	ASN	0	0.077	0.034	30.293	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	301	TYR	0	0.057	0.012	32.094	0.006	0.006	0.000	0.000	0.000	0.000
98	B	302	HIS	0	0.013	-0.015	29.733	0.005	0.005	0.000	0.000	0.000	0.000
99	B	303	ILE	0	0.053	0.036	26.639	0.006	0.006	0.000	0.000	0.000	0.000
100	B	304	TYR	0	-0.011	-0.079	29.264	0.007	0.007	0.000	0.000	0.000	0.000
101	B	305	ARG	1	0.893	0.953	31.932	-0.068	-0.068	0.000	0.000	0.000	0.000
102	B	306	ALA	0	0.003	0.008	26.823	0.002	0.002	0.000	0.000	0.000	0.000
103	B	307	VAL	0	0.040	0.024	28.753	0.007	0.007	0.000	0.000	0.000	0.000
104	B	308	LYS	1	0.966	0.985	30.006	-0.068	-0.068	0.000	0.000	0.000	0.000
105	B	309	LYS	1	0.869	0.934	29.564	-0.091	-0.091	0.000	0.000	0.000	0.000
106	B	310	SER	0	0.012	-0.003	27.240	0.004	0.004	0.000	0.000	0.000	0.000
107	B	311	LEU	0	0.025	0.019	29.076	0.005	0.005	0.000	0.000	0.000	0.000
108	B	312	TYR	0	-0.036	-0.013	32.170	-0.005	-0.005	0.000	0.000	0.000	0.000
109	B	313	LYS	1	0.841	0.926	25.965	-0.171	-0.171	0.000	0.000	0.000	0.000
110	B	314	PRO	0	0.046	0.027	29.626	0.010	0.010	0.000	0.000	0.000	0.000
111	B	315	SER	0	-0.013	-0.012	29.510	0.004	0.004	0.000	0.000	0.000	0.000
112	B	316	ALA	0	-0.017	-0.002	25.327	0.006	0.006	0.000	0.000	0.000	0.000
113	B	317	PHE	0	0.048	0.031	26.427	0.010	0.010	0.000	0.000	0.000	0.000
114	B	318	PHE	0	0.019	-0.005	28.588	0.000	0.000	0.000	0.000	0.000	0.000
115	B	319	LYS	1	0.928	0.964	26.476	-0.174	-0.174	0.000	0.000	0.000	0.000
116	B	320	GLY	0	0.002	0.002	24.010	0.011	0.011	0.000	0.000	0.000	0.000
117	B	321	PHE	0	0.020	0.002	24.292	0.008	0.008	0.000	0.000	0.000	0.000
118	B	322	LEU	0	-0.020	-0.007	26.820	-0.004	-0.004	0.000	0.000	0.000	0.000
119	B	323	PHE	0	0.014	-0.007	28.847	-0.007	-0.007	0.000	0.000	0.000	0.000
120	B	324	PRO	0	0.057	0.027	24.817	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	325	LEU	0	0.021	0.022	26.996	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	326	VAL	0	-0.079	-0.049	28.788	-0.008	-0.008	0.000	0.000	0.000	0.000
123	B	327	GLU	-1	-0.896	-0.938	29.083	0.136	0.136	0.000	0.000	0.000	0.000
124	B	328	THR	0	-0.024	0.009	25.390	0.004	0.004	0.000	0.000	0.000	0.000
125	B	329	GLY	0	0.021	0.012	28.572	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	330	CYS	0	-0.041	0.003	31.478	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	331	ASN	0	0.073	0.046	32.322	-0.007	-0.007	0.000	0.000	0.000	0.000
128	B	332	VAL	0	0.058	-0.006	35.092	0.002	0.002	0.000	0.000	0.000	0.000
129	B	333	ARG	1	0.934	0.992	35.723	-0.055	-0.055	0.000	0.000	0.000	0.000
130	B	334	GLU	-1	-0.719	-0.868	29.826	0.103	0.103	0.000	0.000	0.000	0.000
131	B	335	ALA	0	0.024	0.001	33.881	0.003	0.003	0.000	0.000	0.000	0.000
132	B	336	THR	0	-0.057	-0.031	35.992	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	337	ILE	0	-0.004	0.013	34.094	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	338	ALA	0	0.014	0.015	32.550	0.000	0.000	0.000	0.000	0.000	0.000
135	B	339	GLY	0	0.016	0.000	34.493	0.001	0.001	0.000	0.000	0.000	0.000
136	B	340	SER	0	-0.059	-0.038	37.766	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	341	VAL	0	-0.014	-0.003	33.959	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	342	LEU	0	0.018	-0.002	35.615	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	343	ALA	0	0.002	-0.008	37.439	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	344	LYN	0	0.019	0.088	39.678	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	345	VAL	0	-0.032	-0.002	36.087	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	346	SER	0	-0.055	-0.021	39.217	0.001	0.001	0.000	0.000	0.000	0.000
143	B	347	VAL	0	0.032	0.005	36.662	0.005	0.005	0.000	0.000	0.000	0.000
144	B	348	PRO	0	0.014	0.008	37.161	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	349	ALA	0	0.099	0.040	39.556	0.004	0.004	0.000	0.000	0.000	0.000
146	B	350	LEU	0	0.044	0.028	37.483	0.000	0.000	0.000	0.000	0.000	0.000
147	B	351	HIS	0	0.008	-0.006	33.978	0.005	0.005	0.000	0.000	0.000	0.000
148	B	352	SER	0	-0.010	-0.001	37.056	0.003	0.003	0.000	0.000	0.000	0.000
149	B	353	SER	0	0.000	0.000	39.227	0.000	0.000	0.000	0.000	0.000	0.000
150	B	354	ALA	0	0.038	0.020	36.744	0.000	0.000	0.000	0.000	0.000	0.000
151	B	355	ALA	0	-0.013	-0.010	35.262	0.003	0.003	0.000	0.000	0.000	0.000
152	B	356	LEU	0	-0.006	-0.008	36.477	0.000	0.000	0.000	0.000	0.000	0.000
153	B	357	SER	0	-0.004	-0.018	39.461	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	358	TYR	0	-0.095	-0.047	30.829	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	359	LEU	0	0.014	-0.007	34.763	0.000	0.000	0.000	0.000	0.000	0.000
156	B	360	LEU	0	-0.010	0.004	37.610	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	361	ARG	1	0.861	0.930	38.595	-0.090	-0.090	0.000	0.000	0.000	0.000
158	B	362	LEU	0	0.031	0.044	33.865	0.001	0.001	0.000	0.000	0.000	0.000
159	B	363	PRO	0	0.031	0.028	36.371	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	364	PHE	0	-0.014	-0.013	39.033	0.000	0.000	0.000	0.000	0.000	0.000
161	B	365	SER	0	0.048	0.016	37.730	0.000	0.000	0.000	0.000	0.000	0.000
162	B	366	PRO	0	0.004	-0.005	40.297	0.001	0.001	0.000	0.000	0.000	0.000
163	B	367	PRO	0	0.037	0.010	36.289	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	368	THR	0	0.102	0.045	36.632	0.003	0.003	0.000	0.000	0.000	0.000
165	B	369	THR	0	-0.045	-0.017	37.944	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	370	VAL	0	-0.021	-0.004	38.849	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	371	PHE	0	0.005	0.004	34.013	0.000	0.000	0.000	0.000	0.000	0.000
168	B	372	ILE	0	0.026	0.023	39.002	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	373	LYS	1	0.866	0.927	41.559	-0.056	-0.056	0.000	0.000	0.000	0.000
170	B	374	ILE	0	-0.044	-0.008	39.918	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	375	LEU	0	-0.009	-0.013	37.781	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	376	LEU	0	-0.007	0.002	42.038	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	377	ASP	-1	-0.842	-0.929	45.185	0.053	0.053	0.000	0.000	0.000	0.000
174	B	378	LYS	1	0.767	0.907	40.618	-0.074	-0.074	0.000	0.000	0.000	0.000
175	B	379	LYS	1	0.887	0.955	45.406	-0.049	-0.049	0.000	0.000	0.000	0.000
176	B	380	TYR	0	0.038	0.024	41.565	0.000	0.000	0.000	0.000	0.000	0.000
177	B	381	ALA	0	0.017	0.024	47.082	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	382	LEU	0	-0.023	-0.013	44.791	0.004	0.004	0.000	0.000	0.000	0.000
179	B	383	PRO	0	0.038	0.021	44.027	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	384	TYR	0	0.089	0.026	47.332	0.000	0.000	0.000	0.000	0.000	0.000
181	B	385	GLN	0	0.022	0.029	43.996	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	386	THR	0	0.009	0.001	42.742	0.000	0.000	0.000	0.000	0.000	0.000
183	B	387	VAL	0	0.001	0.001	45.328	0.000	0.000	0.000	0.000	0.000	0.000
184	B	388	ASP	-1	-0.806	-0.894	48.212	0.054	0.054	0.000	0.000	0.000	0.000
185	B	389	ASP	-1	-0.800	-0.905	43.188	0.075	0.075	0.000	0.000	0.000	0.000
186	B	390	CYS	0	-0.072	-0.030	45.900	0.000	0.000	0.000	0.000	0.000	0.000
187	B	391	VAL	0	0.008	0.009	47.289	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	392	TYR	0	0.023	-0.003	46.686	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	393	TYR	0	-0.040	-0.014	42.884	0.000	0.000	0.000	0.000	0.000	0.000
190	B	394	PHE	0	-0.002	-0.020	46.637	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	395	MET	0	0.060	0.032	49.735	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	396	ARG	1	0.793	0.907	41.582	-0.070	-0.070	0.000	0.000	0.000	0.000
193	B	397	PHE	0	-0.077	-0.039	45.142	0.000	0.000	0.000	0.000	0.000	0.000
194	B	398	ARG	1	0.898	0.945	50.597	-0.045	-0.045	0.000	0.000	0.000	0.000
195	B	399	ILE	0	-0.037	-0.026	53.391	0.001	0.001	0.000	0.000	0.000	0.000
196	B	400	LEU	0	-0.035	-0.008	51.430	0.000	0.000	0.000	0.000	0.000	0.000
197	B	401	ASP	-1	-0.940	-0.956	55.895	0.033	0.033	0.000	0.000	0.000	0.000
198	B	402	ASP	-1	-0.962	-0.977	55.579	0.037	0.037	0.000	0.000	0.000	0.000
199	B	411	ARG	1	1.036	1.017	45.702	-0.050	-0.050	0.000	0.000	0.000	0.000
200	B	412	VAL	0	0.046	0.017	51.195	0.000	0.000	0.000	0.000	0.000	0.000
201	B	413	LEU	0	-0.036	-0.001	48.056	0.002	0.002	0.000	0.000	0.000	0.000
202	B	414	PRO	0	0.046	0.019	45.395	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	415	VAL	0	0.072	0.018	48.554	0.001	0.001	0.000	0.000	0.000	0.000
204	B	416	ILE	0	-0.020	-0.011	43.738	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	417	TRP	0	0.035	0.016	46.182	0.001	0.001	0.000	0.000	0.000	0.000
206	B	418	HIS	0	0.023	0.019	47.754	0.000	0.000	0.000	0.000	0.000	0.000
207	B	419	LYS	1	0.972	0.977	49.053	-0.043	-0.043	0.000	0.000	0.000	0.000
208	B	420	ALA	0	0.003	0.020	46.367	0.000	0.000	0.000	0.000	0.000	0.000
209	B	421	PHE	0	0.025	0.016	48.235	0.000	0.000	0.000	0.000	0.000	0.000
210	B	422	LEU	0	-0.005	-0.006	51.131	0.000	0.000	0.000	0.000	0.000	0.000
211	B	423	THR	0	-0.036	-0.030	48.530	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	424	PHE	0	-0.024	-0.016	49.322	0.000	0.000	0.000	0.000	0.000	0.000
213	B	425	ALA	0	0.028	0.012	51.078	0.000	0.000	0.000	0.000	0.000	0.000
214	B	426	GLN	0	-0.011	-0.008	54.136	0.001	0.001	0.000	0.000	0.000	0.000
215	B	427	ARG	1	0.825	0.915	50.600	-0.051	-0.051	0.000	0.000	0.000	0.000
216	B	428	TYR	0	-0.007	-0.037	48.097	0.000	0.000	0.000	0.000	0.000	0.000
217	B	429	LYS	1	0.924	0.996	53.634	-0.038	-0.038	0.000	0.000	0.000	0.000
218	B	430	ASN	0	0.020	-0.006	57.101	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	431	ASP	-1	-0.897	-0.930	53.415	0.048	0.048	0.000	0.000	0.000	0.000
220	B	432	ILE	0	-0.016	0.004	53.548	0.002	0.002	0.000	0.000	0.000	0.000
221	B	433	THR	0	0.023	0.003	55.823	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	434	GLN	0	0.028	-0.004	58.313	0.000	0.000	0.000	0.000	0.000	0.000
223	B	435	ASP	-1	-0.800	-0.886	58.863	0.038	0.038	0.000	0.000	0.000	0.000
224	B	436	GLN	0	-0.061	-0.043	52.468	0.000	0.000	0.000	0.000	0.000	0.000
225	B	437	ARG	1	0.838	0.901	56.674	-0.038	-0.038	0.000	0.000	0.000	0.000
226	B	438	ASP	-1	-0.837	-0.913	58.864	0.034	0.034	0.000	0.000	0.000	0.000
227	B	439	PHE	0	0.033	0.012	55.783	0.000	0.000	0.000	0.000	0.000	0.000
228	B	440	LEU	0	-0.050	-0.007	52.681	0.001	0.001	0.000	0.000	0.000	0.000
229	B	441	LEU	0	-0.009	-0.016	56.393	0.000	0.000	0.000	0.000	0.000	0.000
230	B	442	GLU	-1	-0.926	-0.968	58.960	0.035	0.035	0.000	0.000	0.000	0.000
231	B	443	THR	0	-0.055	-0.049	53.121	0.000	0.000	0.000	0.000	0.000	0.000
232	B	444	VAL	0	-0.062	-0.036	56.038	0.000	0.000	0.000	0.000	0.000	0.000
233	B	445	ARG	1	0.932	0.975	57.628	-0.032	-0.032	0.000	0.000	0.000	0.000
234	B	446	GLN	0	0.024	0.021	57.205	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	447	ARG	1	0.812	0.905	51.236	-0.042	-0.042	0.000	0.000	0.000	0.000
236	B	448	GLY	0	0.025	0.026	55.213	0.001	0.001	0.000	0.000	0.000	0.000
237	B	449	HIS	0	-0.006	0.000	54.891	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	450	LYS	1	0.944	0.954	56.956	-0.029	-0.029	0.000	0.000	0.000	0.000
239	B	451	ASP	-1	-0.834	-0.914	58.870	0.030	0.030	0.000	0.000	0.000	0.000
240	B	452	ILE	0	-0.015	-0.015	53.526	0.000	0.000	0.000	0.000	0.000	0.000
241	B	453	GLY	0	0.001	0.005	57.530	0.001	0.001	0.000	0.000	0.000	0.000
242	B	454	PRO	0	0.009	-0.007	58.856	0.000	0.000	0.000	0.000	0.000	0.000
243	B	455	GLU	-1	-0.933	-0.969	58.561	0.035	0.035	0.000	0.000	0.000	0.000
244	B	456	ILE	0	-0.003	0.009	54.294	0.000	0.000	0.000	0.000	0.000	0.000
245	B	457	ARG	1	0.969	0.987	58.042	-0.030	-0.030	0.000	0.000	0.000	0.000
246	B	458	ARG	1	0.931	0.967	61.101	-0.033	-0.033	0.000	0.000	0.000	0.000
247	B	459	GLU	-1	-0.868	-0.958	58.151	0.037	0.037	0.000	0.000	0.000	0.000
248	B	460	LEU	0	-0.005	-0.003	56.177	0.000	0.000	0.000	0.000	0.000	0.000
249	B	461	LEU	0	-0.022	-0.001	59.963	0.000	0.000	0.000	0.000	0.000	0.000
250	B	462	ALA	0	-0.037	0.001	62.367	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	463	GLY	0	-0.039	-0.008	60.872	0.000	0.000	0.000	0.000	0.000	0.000
252	B	464	ALA	0	0.005	0.009	61.693	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	465	SER	0	-0.026	-0.035	60.339	0.002	0.002	0.000	0.000	0.000	0.000
254	B	466	ARG	1	0.834	0.924	52.525	-0.051	-0.051	0.000	0.000	0.000	0.000

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