FMO DATABASE

FMODB ID: LZZG9

Calculation Name: 4P0Q-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4P0Q

Chain ID: B

ChEMBL ID:

UniProt ID: Q96AY2

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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3355145.394772
FMO2-HF: Nuclear repulsion	3240400.594186
FMO2-HF: Total energy	-114744.800585
FMO2-MP2: Total energy	-115074.603408

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:233:ASN)

Summations of interaction energy for fragment #1(B:233:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.927	-0.017999999999998	1.2	-2.058	-4.051	0.007

Interaction energy analysis for fragmet #1(B:233:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.086 / q_NPA : 0.019

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	235	ALA	0	0.065	0.032	3.513	-3.128	-1.103	0.001	-0.886	-1.140	0.001
4	B	236	LEU	0	-0.007	-0.002	2.666	-3.103	-0.584	1.199	-1.060	-2.658	0.006
5	B	237	VAL	0	0.004	0.007	4.188	-0.762	-0.397	0.000	-0.112	-0.253	0.000
6	B	238	THR	0	0.049	0.011	5.635	0.549	0.549	0.000	0.000	0.000	0.000
7	B	239	ARG	1	1.048	1.022	7.673	-1.465	-1.465	0.000	0.000	0.000	0.000
8	B	240	MET	0	0.007	0.015	7.295	0.116	0.116	0.000	0.000	0.000	0.000
9	B	241	LYS	1	0.835	0.893	9.462	1.188	1.188	0.000	0.000	0.000	0.000
10	B	242	ALA	0	0.044	0.015	11.667	0.060	0.060	0.000	0.000	0.000	0.000
11	B	243	GLN	0	0.007	0.006	12.108	-0.060	-0.060	0.000	0.000	0.000	0.000
12	B	244	ARG	1	0.870	0.968	13.604	0.520	0.520	0.000	0.000	0.000	0.000
13	B	245	PRO	0	0.054	0.005	16.601	0.053	0.053	0.000	0.000	0.000	0.000
14	B	246	GLU	-1	-1.003	-0.986	19.290	-0.272	-0.272	0.000	0.000	0.000	0.000
15	B	247	GLU	-1	-0.929	-0.971	17.057	-0.191	-0.191	0.000	0.000	0.000	0.000
16	B	248	CYS	0	-0.059	-0.009	17.719	0.061	0.061	0.000	0.000	0.000	0.000
17	B	249	LEU	0	0.046	0.006	18.722	0.058	0.058	0.000	0.000	0.000	0.000
18	B	250	LYS	1	0.918	0.980	19.562	0.047	0.047	0.000	0.000	0.000	0.000
19	B	251	HIS	0	-0.063	-0.030	15.544	0.119	0.119	0.000	0.000	0.000	0.000
20	B	252	ILE	0	-0.007	-0.008	18.284	0.055	0.055	0.000	0.000	0.000	0.000
21	B	253	ILE	0	-0.033	-0.011	21.056	-0.022	-0.022	0.000	0.000	0.000	0.000
22	B	254	VAL	0	0.018	-0.011	23.995	0.009	0.009	0.000	0.000	0.000	0.000
23	B	255	VAL	0	-0.009	-0.002	26.236	0.000	0.000	0.000	0.000	0.000	0.000
24	B	256	LEU	0	0.011	-0.002	28.922	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	257	ASP	-1	-0.741	-0.887	32.671	0.134	0.134	0.000	0.000	0.000	0.000
26	B	258	PRO	0	0.006	-0.001	35.585	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	259	VAL	0	0.008	-0.007	38.305	-0.010	-0.010	0.000	0.000	0.000	0.000
28	B	260	LEU	0	-0.007	-0.002	35.667	-0.008	-0.008	0.000	0.000	0.000	0.000
29	B	261	LEU	0	-0.020	-0.013	35.609	-0.009	-0.009	0.000	0.000	0.000	0.000
30	B	262	GLN	0	-0.078	-0.030	39.762	0.000	0.000	0.000	0.000	0.000	0.000
31	B	263	MET	0	-0.026	0.019	41.533	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	264	GLU	-1	-0.790	-0.898	44.108	0.044	0.044	0.000	0.000	0.000	0.000
33	B	265	GLY	0	0.001	-0.001	43.369	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	266	GLY	0	-0.052	-0.020	40.049	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	267	GLY	0	0.030	0.005	39.083	0.003	0.003	0.000	0.000	0.000	0.000
36	B	268	GLN	0	-0.006	-0.015	39.573	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	269	LEU	0	-0.004	0.001	34.901	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	270	LEU	0	0.024	0.007	33.768	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	271	GLY	0	-0.013	-0.002	34.880	0.001	0.001	0.000	0.000	0.000	0.000
40	B	272	ALA	0	0.008	0.005	35.523	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	273	LEU	0	0.035	-0.011	30.557	-0.008	-0.008	0.000	0.000	0.000	0.000
42	B	274	GLN	0	-0.029	-0.013	30.605	0.012	0.012	0.000	0.000	0.000	0.000
43	B	275	THR	0	-0.087	-0.028	31.855	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	276	MET	0	-0.051	-0.015	28.252	-0.022	-0.022	0.000	0.000	0.000	0.000
45	B	277	GLU	-1	-0.914	-0.946	24.772	-0.048	-0.048	0.000	0.000	0.000	0.000
46	B	278	CYS	0	-0.059	-0.039	24.509	0.001	0.001	0.000	0.000	0.000	0.000
47	B	279	ARG	1	0.935	0.981	23.177	-0.239	-0.239	0.000	0.000	0.000	0.000
48	B	280	CYS	0	0.007	0.020	26.520	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	281	VAL	0	-0.019	-0.004	27.040	0.005	0.005	0.000	0.000	0.000	0.000
50	B	282	ILE	0	-0.003	-0.008	29.900	-0.008	-0.008	0.000	0.000	0.000	0.000
51	B	283	GLU	-1	-0.867	-0.924	28.251	0.265	0.265	0.000	0.000	0.000	0.000
52	B	284	ALA	0	-0.023	-0.015	32.712	-0.012	-0.012	0.000	0.000	0.000	0.000
53	B	285	GLN	0	0.021	0.026	30.814	0.016	0.016	0.000	0.000	0.000	0.000
54	B	286	ALA	0	-0.008	0.001	32.948	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	287	VAL	0	-0.005	-0.002	34.396	-0.008	-0.008	0.000	0.000	0.000	0.000
56	B	288	PRO	0	0.047	0.052	36.156	0.001	0.001	0.000	0.000	0.000	0.000
57	B	289	CYS	0	-0.061	-0.034	38.551	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	290	SER	0	-0.018	-0.038	34.040	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	291	VAL	0	0.009	0.001	30.140	0.004	0.004	0.000	0.000	0.000	0.000
60	B	292	THR	0	-0.006	-0.017	27.212	0.001	0.001	0.000	0.000	0.000	0.000
61	B	293	TRP	0	0.015	-0.016	23.687	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	294	ARG	1	0.863	0.931	21.343	-0.273	-0.273	0.000	0.000	0.000	0.000
63	B	295	ARG	1	0.742	0.854	15.883	-0.194	-0.194	0.000	0.000	0.000	0.000
64	B	296	ARG	1	0.893	0.967	14.123	-0.488	-0.488	0.000	0.000	0.000	0.000
65	B	297	ALA	0	-0.024	-0.015	12.022	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	298	GLY	0	0.004	0.005	10.582	0.226	0.226	0.000	0.000	0.000	0.000
67	B	299	PRO	0	-0.025	-0.035	10.223	-0.190	-0.190	0.000	0.000	0.000	0.000
68	B	300	SER	0	-0.068	-0.033	13.046	-0.101	-0.101	0.000	0.000	0.000	0.000
69	B	301	GLU	-1	-0.907	-0.950	16.213	0.369	0.369	0.000	0.000	0.000	0.000
70	B	302	ASP	-1	-0.799	-0.872	18.631	0.392	0.392	0.000	0.000	0.000	0.000
71	B	303	ARG	1	0.866	0.925	19.340	-0.688	-0.688	0.000	0.000	0.000	0.000
72	B	304	GLU	-1	-0.864	-0.922	19.691	0.413	0.413	0.000	0.000	0.000	0.000
73	B	305	ASP	-1	-1.005	-1.013	14.950	0.922	0.922	0.000	0.000	0.000	0.000
74	B	306	TRP	0	-0.068	-0.056	16.437	0.052	0.052	0.000	0.000	0.000	0.000
75	B	307	VAL	0	-0.027	-0.006	16.281	-0.008	-0.008	0.000	0.000	0.000	0.000
76	B	308	GLU	-1	-0.805	-0.907	18.615	0.221	0.221	0.000	0.000	0.000	0.000
77	B	309	GLU	-1	-0.831	-0.906	19.391	0.221	0.221	0.000	0.000	0.000	0.000
78	B	310	PRO	0	-0.017	0.006	21.436	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	311	THR	0	-0.090	-0.070	24.488	-0.036	-0.036	0.000	0.000	0.000	0.000
80	B	312	VAL	0	0.011	0.008	27.289	0.016	0.016	0.000	0.000	0.000	0.000
81	B	313	LEU	0	0.032	0.034	30.463	-0.013	-0.013	0.000	0.000	0.000	0.000
82	B	314	VAL	0	0.002	-0.003	33.186	0.010	0.010	0.000	0.000	0.000	0.000
83	B	315	LEU	0	-0.030	-0.008	36.462	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	316	LEU	0	-0.010	-0.008	39.427	0.006	0.006	0.000	0.000	0.000	0.000
85	B	317	ARG	1	0.870	0.923	42.926	-0.055	-0.055	0.000	0.000	0.000	0.000
86	B	318	ALA	0	0.074	0.028	46.133	0.001	0.001	0.000	0.000	0.000	0.000
87	B	319	GLU	-1	-0.939	-0.975	48.780	0.047	0.047	0.000	0.000	0.000	0.000
88	B	320	ALA	0	0.037	0.008	47.128	0.000	0.000	0.000	0.000	0.000	0.000
89	B	321	PHE	0	0.006	-0.003	46.369	0.001	0.001	0.000	0.000	0.000	0.000
90	B	322	VAL	0	-0.011	-0.018	48.451	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	323	SER	0	-0.005	-0.001	51.302	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	324	MET	0	0.007	0.006	44.757	0.001	0.001	0.000	0.000	0.000	0.000
93	B	325	ILE	0	-0.051	-0.026	49.682	0.000	0.000	0.000	0.000	0.000	0.000
94	B	326	ASP	-1	-0.972	-0.968	52.049	0.030	0.030	0.000	0.000	0.000	0.000
95	B	327	ASN	0	-0.067	-0.030	52.295	0.003	0.003	0.000	0.000	0.000	0.000
96	B	328	GLY	0	-0.051	-0.011	53.058	0.001	0.001	0.000	0.000	0.000	0.000
97	B	329	LYS	1	0.790	0.870	51.331	-0.026	-0.026	0.000	0.000	0.000	0.000
98	B	342	THR	0	0.024	0.019	47.581	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	343	LEU	0	0.131	0.046	44.361	0.005	0.005	0.000	0.000	0.000	0.000
100	B	344	GLN	0	0.085	0.044	43.536	0.002	0.002	0.000	0.000	0.000	0.000
101	B	345	GLY	0	-0.008	0.055	43.025	0.006	0.006	0.000	0.000	0.000	0.000
102	B	346	PHE	0	0.031	0.009	41.101	0.008	0.008	0.000	0.000	0.000	0.000
103	B	347	VAL	0	0.019	0.001	38.458	0.007	0.007	0.000	0.000	0.000	0.000
104	B	348	THR	0	-0.038	-0.067	38.558	0.006	0.006	0.000	0.000	0.000	0.000
105	B	349	ASP	-1	-0.875	-0.903	38.759	0.125	0.125	0.000	0.000	0.000	0.000
106	B	350	ILE	0	0.028	0.013	35.150	0.012	0.012	0.000	0.000	0.000	0.000
107	B	351	THR	0	-0.008	-0.023	33.686	0.012	0.012	0.000	0.000	0.000	0.000
108	B	352	ALA	0	-0.045	-0.012	33.737	0.013	0.013	0.000	0.000	0.000	0.000
109	B	353	LYS	1	0.799	0.872	34.453	-0.112	-0.112	0.000	0.000	0.000	0.000
110	B	354	THR	0	-0.098	-0.058	30.814	0.013	0.013	0.000	0.000	0.000	0.000
111	B	355	ALA	0	-0.007	0.002	29.334	0.017	0.017	0.000	0.000	0.000	0.000
112	B	356	GLY	0	-0.006	0.011	28.533	0.015	0.015	0.000	0.000	0.000	0.000
113	B	357	LYS	1	0.857	0.933	25.511	-0.216	-0.216	0.000	0.000	0.000	0.000
114	B	358	ALA	0	0.009	0.004	28.146	-0.012	-0.012	0.000	0.000	0.000	0.000
115	B	359	LEU	0	0.028	0.025	29.802	0.000	0.000	0.000	0.000	0.000	0.000
116	B	360	SER	0	-0.028	-0.017	32.300	-0.017	-0.017	0.000	0.000	0.000	0.000
117	B	361	LEU	0	-0.016	-0.018	34.551	0.008	0.008	0.000	0.000	0.000	0.000
118	B	362	VAL	0	-0.004	-0.004	37.138	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	363	ILE	0	0.003	0.007	39.859	0.006	0.006	0.000	0.000	0.000	0.000
120	B	364	VAL	0	0.003	-0.001	43.237	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	365	ASP	-1	-0.845	-0.962	44.905	0.021	0.021	0.000	0.000	0.000	0.000
122	B	366	GLN	0	-0.029	0.006	48.535	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	367	GLU	-1	-0.977	-0.991	50.147	0.018	0.018	0.000	0.000	0.000	0.000
124	B	368	LYS	1	0.903	0.965	52.798	-0.024	-0.024	0.000	0.000	0.000	0.000
125	B	369	CYS	0	-0.062	-0.029	50.233	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	370	PHE	0	0.016	0.012	48.345	-0.003	-0.003	0.000	0.000	0.000	0.000
127	B	403	VAL	0	0.063	0.027	55.298	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	404	SER	0	-0.084	-0.090	56.875	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	405	ARG	1	0.947	0.960	51.033	0.003	0.003	0.000	0.000	0.000	0.000
130	B	406	VAL	0	0.016	-0.006	53.126	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	407	ASP	-1	-0.792	-0.839	53.390	0.018	0.018	0.000	0.000	0.000	0.000
132	B	408	ALA	0	-0.023	-0.013	50.058	0.002	0.002	0.000	0.000	0.000	0.000
133	B	409	GLU	-1	-0.938	-0.979	48.536	0.002	0.002	0.000	0.000	0.000	0.000
134	B	410	GLU	-1	-0.861	-0.914	48.560	0.015	0.015	0.000	0.000	0.000	0.000
135	B	411	ALA	0	-0.014	0.009	48.624	0.002	0.002	0.000	0.000	0.000	0.000
136	B	412	LEU	0	-0.009	-0.013	43.931	0.004	0.004	0.000	0.000	0.000	0.000
137	B	413	VAL	0	-0.016	-0.004	44.000	0.000	0.000	0.000	0.000	0.000	0.000
138	B	414	ASP	-1	-0.829	-0.908	44.747	0.023	0.023	0.000	0.000	0.000	0.000
139	B	415	LEU	0	-0.014	-0.011	40.984	0.004	0.004	0.000	0.000	0.000	0.000
140	B	416	GLN	0	-0.016	0.037	39.805	0.004	0.004	0.000	0.000	0.000	0.000
141	B	417	LEU	0	-0.052	-0.019	40.213	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	418	HIS	0	-0.079	-0.032	42.080	0.002	0.002	0.000	0.000	0.000	0.000
143	B	419	THR	0	-0.111	-0.093	38.492	0.009	0.009	0.000	0.000	0.000	0.000
144	B	420	GLU	-1	-0.902	-0.951	32.615	0.037	0.037	0.000	0.000	0.000	0.000
145	B	421	ALA	0	-0.080	-0.029	34.288	0.001	0.001	0.000	0.000	0.000	0.000
146	B	422	GLN	0	0.020	0.015	33.848	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	423	ALA	0	0.014	-0.004	36.550	0.007	0.007	0.000	0.000	0.000	0.000
148	B	424	GLN	0	-0.037	-0.008	37.459	-0.011	-0.011	0.000	0.000	0.000	0.000
149	B	425	ILE	0	0.002	-0.005	41.406	0.006	0.006	0.000	0.000	0.000	0.000
150	B	426	VAL	0	-0.019	0.017	40.824	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	427	GLN	0	0.055	0.012	44.058	0.003	0.003	0.000	0.000	0.000	0.000
152	B	428	SER	0	0.011	-0.003	45.260	0.000	0.000	0.000	0.000	0.000	0.000
153	B	429	TRP	0	0.081	0.025	41.844	0.001	0.001	0.000	0.000	0.000	0.000
154	B	430	LYS	1	0.888	0.958	40.930	0.019	0.019	0.000	0.000	0.000	0.000
155	B	431	GLU	-1	-0.863	-0.926	40.425	-0.009	-0.009	0.000	0.000	0.000	0.000
156	B	432	LEU	0	-0.017	-0.004	38.164	-0.001	-0.001	0.000	0.000	0.000	0.000
157	B	433	ALA	0	-0.006	0.005	37.536	0.007	0.007	0.000	0.000	0.000	0.000
158	B	434	ASP	-1	-0.829	-0.923	35.866	-0.015	-0.015	0.000	0.000	0.000	0.000
159	B	435	PHE	0	0.020	0.008	34.534	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	436	THR	0	0.070	0.033	32.205	0.000	0.000	0.000	0.000	0.000	0.000
161	B	437	CYS	0	-0.042	0.004	31.171	0.008	0.008	0.000	0.000	0.000	0.000
162	B	438	ALA	0	-0.028	-0.020	29.935	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	439	PHE	0	-0.037	-0.015	29.126	-0.010	-0.010	0.000	0.000	0.000	0.000
164	B	440	THR	0	0.009	-0.022	26.247	0.010	0.010	0.000	0.000	0.000	0.000
165	B	441	LYS	1	0.940	0.971	25.481	0.120	0.120	0.000	0.000	0.000	0.000
166	B	442	ALA	0	-0.021	-0.005	24.762	-0.021	-0.021	0.000	0.000	0.000	0.000
167	B	443	VAL	0	0.035	0.021	22.969	-0.013	-0.013	0.000	0.000	0.000	0.000
168	B	444	ALA	0	0.006	0.012	21.083	0.016	0.016	0.000	0.000	0.000	0.000
169	B	445	GLU	-1	-0.878	-0.960	19.758	-0.197	-0.197	0.000	0.000	0.000	0.000
170	B	446	ALA	0	0.000	0.005	20.029	-0.048	-0.048	0.000	0.000	0.000	0.000
171	B	447	PRO	0	0.010	-0.002	15.851	-0.042	-0.042	0.000	0.000	0.000	0.000
172	B	448	PHE	0	0.023	0.010	14.849	-0.077	-0.077	0.000	0.000	0.000	0.000
173	B	449	LYS	1	0.927	0.961	16.272	0.111	0.111	0.000	0.000	0.000	0.000
174	B	450	LYS	1	0.976	0.998	17.393	0.021	0.021	0.000	0.000	0.000	0.000
175	B	451	LEU	0	0.058	0.028	10.538	-0.030	-0.030	0.000	0.000	0.000	0.000
176	B	452	ARG	1	0.900	0.943	14.566	0.520	0.520	0.000	0.000	0.000	0.000
177	B	453	ASP	-1	-0.932	-0.963	16.366	-0.330	-0.330	0.000	0.000	0.000	0.000
178	B	454	GLU	-1	-0.984	-0.981	14.894	-0.188	-0.188	0.000	0.000	0.000	0.000
179	B	455	THR	0	-0.089	-0.030	12.662	-0.121	-0.121	0.000	0.000	0.000	0.000
180	B	456	THR	0	-0.089	-0.039	15.015	-0.056	-0.056	0.000	0.000	0.000	0.000
181	B	457	PHE	0	0.006	0.001	18.167	0.042	0.042	0.000	0.000	0.000	0.000
182	B	458	SER	0	0.044	0.006	21.365	0.000	0.000	0.000	0.000	0.000	0.000
183	B	459	PHE	0	0.029	0.001	23.966	0.002	0.002	0.000	0.000	0.000	0.000
184	B	460	CYS	0	-0.096	-0.040	22.175	0.000	0.000	0.000	0.000	0.000	0.000
185	B	461	LEU	0	-0.019	-0.012	25.867	0.005	0.005	0.000	0.000	0.000	0.000
186	B	462	GLU	-1	-0.928	-0.944	28.186	-0.216	-0.216	0.000	0.000	0.000	0.000
187	B	463	SER	0	-0.056	-0.023	30.694	0.009	0.009	0.000	0.000	0.000	0.000
188	B	464	ASP	-1	-0.942	-0.964	33.390	-0.195	-0.195	0.000	0.000	0.000	0.000
189	B	465	TRP	0	0.065	0.032	26.642	-0.008	-0.008	0.000	0.000	0.000	0.000
190	B	466	ALA	0	-0.058	-0.029	31.922	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	467	GLY	0	0.046	0.025	28.786	-0.017	-0.017	0.000	0.000	0.000	0.000
192	B	468	GLY	0	-0.006	-0.009	27.415	0.013	0.013	0.000	0.000	0.000	0.000
193	B	469	VAL	0	-0.039	-0.024	28.400	0.013	0.013	0.000	0.000	0.000	0.000
194	B	470	LYS	1	1.009	1.012	29.779	0.255	0.255	0.000	0.000	0.000	0.000
195	B	471	VAL	0	-0.038	-0.036	28.778	0.025	0.025	0.000	0.000	0.000	0.000
196	B	472	ASP	-1	-0.863	-0.929	30.100	-0.307	-0.307	0.000	0.000	0.000	0.000
197	B	473	LEU	0	0.049	0.022	29.774	-0.011	-0.011	0.000	0.000	0.000	0.000
198	B	474	ALA	0	-0.043	-0.013	31.113	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	475	GLY	0	0.060	0.022	32.191	-0.014	-0.014	0.000	0.000	0.000	0.000
200	B	476	ARG	1	0.893	0.949	34.096	0.245	0.245	0.000	0.000	0.000	0.000
201	B	477	GLY	0	0.055	0.019	33.819	-0.011	-0.011	0.000	0.000	0.000	0.000
202	B	478	LEU	0	0.058	0.025	29.625	0.000	0.000	0.000	0.000	0.000	0.000
203	B	479	ALA	0	0.038	0.028	33.157	0.002	0.002	0.000	0.000	0.000	0.000
204	B	480	LEU	0	-0.045	-0.015	35.339	0.009	0.009	0.000	0.000	0.000	0.000
205	B	481	VAL	0	0.013	-0.005	29.428	0.004	0.004	0.000	0.000	0.000	0.000
206	B	482	TRP	0	0.020	-0.015	32.414	-0.008	-0.008	0.000	0.000	0.000	0.000
207	B	483	ARG	1	0.921	0.963	33.861	0.216	0.216	0.000	0.000	0.000	0.000
208	B	484	ARG	1	0.890	0.929	31.219	0.294	0.294	0.000	0.000	0.000	0.000
209	B	485	GLN	0	0.006	0.001	28.152	0.008	0.008	0.000	0.000	0.000	0.000
210	B	486	ILE	0	0.023	0.018	32.084	0.002	0.002	0.000	0.000	0.000	0.000
211	B	487	GLN	0	-0.003	-0.020	35.121	0.003	0.003	0.000	0.000	0.000	0.000
212	B	488	GLN	0	-0.012	0.016	29.774	0.002	0.002	0.000	0.000	0.000	0.000
213	B	489	LEU	0	-0.050	0.015	32.386	0.005	0.005	0.000	0.000	0.000	0.000
214	B	490	ASN	0	0.092	0.030	33.701	0.004	0.004	0.000	0.000	0.000	0.000
215	B	491	ARG	1	0.893	0.942	36.299	0.143	0.143	0.000	0.000	0.000	0.000
216	B	492	VAL	0	0.014	0.029	37.823	0.008	0.008	0.000	0.000	0.000	0.000
217	B	493	SER	0	0.042	0.018	39.550	-0.007	-0.007	0.000	0.000	0.000	0.000
218	B	494	LEU	0	0.016	-0.008	40.603	-0.008	-0.008	0.000	0.000	0.000	0.000
219	B	495	GLU	-1	-0.909	-0.966	42.084	-0.147	-0.147	0.000	0.000	0.000	0.000
220	B	496	MET	0	0.012	0.008	42.369	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	497	ALA	0	0.039	0.023	38.621	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	498	SER	0	-0.051	-0.033	40.545	-0.008	-0.008	0.000	0.000	0.000	0.000
223	B	499	ALA	0	-0.019	0.003	42.731	0.000	0.000	0.000	0.000	0.000	0.000
224	B	500	VAL	0	0.015	0.008	39.258	0.002	0.002	0.000	0.000	0.000	0.000
225	B	501	VAL	0	-0.018	0.001	37.656	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	502	ASN	0	-0.028	-0.028	40.503	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	503	ALA	0	-0.035	0.004	43.732	0.003	0.003	0.000	0.000	0.000	0.000
228	B	504	TYR	0	0.018	0.008	39.611	0.002	0.002	0.000	0.000	0.000	0.000
229	B	505	PRO	0	0.024	0.032	39.034	-0.013	-0.013	0.000	0.000	0.000	0.000
230	B	506	SER	0	-0.033	-0.035	35.563	-0.011	-0.011	0.000	0.000	0.000	0.000
231	B	507	PRO	0	0.054	0.024	31.510	0.010	0.010	0.000	0.000	0.000	0.000
232	B	508	GLN	0	0.020	0.000	31.216	0.020	0.020	0.000	0.000	0.000	0.000
233	B	509	LEU	0	0.023	0.011	35.096	0.010	0.010	0.000	0.000	0.000	0.000
234	B	510	LEU	0	0.000	0.006	35.870	0.009	0.009	0.000	0.000	0.000	0.000
235	B	511	VAL	0	-0.020	-0.010	32.901	0.009	0.009	0.000	0.000	0.000	0.000
236	B	512	GLN	0	0.015	0.008	36.124	0.015	0.015	0.000	0.000	0.000	0.000
237	B	513	ALA	0	0.044	0.029	38.686	0.009	0.009	0.000	0.000	0.000	0.000
238	B	514	TYR	0	-0.015	-0.015	36.581	0.007	0.007	0.000	0.000	0.000	0.000
239	B	515	GLN	0	-0.052	-0.035	36.260	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	516	GLN	0	-0.024	-0.013	39.596	0.004	0.004	0.000	0.000	0.000	0.000
241	B	517	CYS	0	-0.058	0.013	42.406	0.007	0.007	0.000	0.000	0.000	0.000
242	B	518	PHE	0	0.034	0.017	43.740	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	519	SER	0	-0.040	-0.024	43.453	0.005	0.005	0.000	0.000	0.000	0.000
244	B	520	ASP	-1	-0.844	-0.929	38.549	-0.142	-0.142	0.000	0.000	0.000	0.000
245	B	521	LYS	1	0.943	0.967	41.589	0.098	0.098	0.000	0.000	0.000	0.000
246	B	522	GLU	-1	-0.860	-0.946	44.570	-0.113	-0.113	0.000	0.000	0.000	0.000
247	B	523	ARG	1	0.912	0.964	38.651	0.142	0.142	0.000	0.000	0.000	0.000
248	B	524	GLN	0	-0.018	0.005	41.041	-0.008	-0.008	0.000	0.000	0.000	0.000
249	B	525	ASN	0	-0.013	-0.002	42.062	-0.005	-0.005	0.000	0.000	0.000	0.000
250	B	526	LEU	0	0.044	0.042	42.019	0.003	0.003	0.000	0.000	0.000	0.000
251	B	527	LEU	0	0.004	-0.011	39.627	0.000	0.000	0.000	0.000	0.000	0.000
252	B	528	ALA	0	-0.019	-0.008	44.192	0.001	0.001	0.000	0.000	0.000	0.000
253	B	529	ASP	-1	-0.883	-0.929	46.639	-0.100	-0.100	0.000	0.000	0.000	0.000
254	B	530	ILE	0	0.002	0.010	44.243	0.002	0.002	0.000	0.000	0.000	0.000
255	B	531	GLN	0	-0.027	-0.037	48.224	0.004	0.004	0.000	0.000	0.000	0.000
256	B	532	VAL	0	0.006	0.006	46.502	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	533	ARG	1	0.949	0.976	48.824	0.128	0.128	0.000	0.000	0.000	0.000
258	B	534	ARG	1	0.841	0.938	49.905	0.099	0.099	0.000	0.000	0.000	0.000
259	B	535	GLY	0	-0.075	-0.061	50.456	0.003	0.003	0.000	0.000	0.000	0.000
260	B	536	GLU	-1	-0.791	-0.861	50.235	-0.099	-0.099	0.000	0.000	0.000	0.000
261	B	537	GLY	0	-0.019	-0.033	51.970	-0.002	-0.002	0.000	0.000	0.000	0.000
262	B	538	VAL	0	0.017	0.021	54.360	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	539	THR	0	0.032	0.003	51.802	0.002	0.002	0.000	0.000	0.000	0.000
264	B	540	SER	0	0.009	-0.004	53.797	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	541	THR	0	-0.007	0.001	48.595	0.001	0.001	0.000	0.000	0.000	0.000
266	B	542	SER	0	-0.001	-0.007	51.489	0.002	0.002	0.000	0.000	0.000	0.000
267	B	543	ARG	1	0.995	0.997	50.884	0.088	0.088	0.000	0.000	0.000	0.000
268	B	544	ARG	1	0.874	0.933	49.854	0.097	0.097	0.000	0.000	0.000	0.000
269	B	545	ILE	0	0.022	0.036	43.174	-0.001	-0.001	0.000	0.000	0.000	0.000
270	B	546	GLY	0	-0.005	0.008	45.595	0.000	0.000	0.000	0.000	0.000	0.000
271	B	547	PRO	0	-0.016	-0.032	45.180	-0.006	-0.006	0.000	0.000	0.000	0.000
272	B	548	GLU	-1	-0.890	-0.937	41.410	-0.136	-0.136	0.000	0.000	0.000	0.000
273	B	549	LEU	0	0.071	0.028	38.947	-0.006	-0.006	0.000	0.000	0.000	0.000
274	B	550	SER	0	-0.026	-0.042	39.599	-0.010	-0.010	0.000	0.000	0.000	0.000
275	B	551	ARG	1	1.031	1.021	37.565	0.127	0.127	0.000	0.000	0.000	0.000
276	B	552	ARG	1	0.846	0.922	36.061	0.158	0.158	0.000	0.000	0.000	0.000
277	B	553	ILE	0	0.033	0.012	34.872	-0.013	-0.013	0.000	0.000	0.000	0.000
278	B	554	TYR	0	0.014	0.000	35.015	-0.010	-0.010	0.000	0.000	0.000	0.000
279	B	555	LEU	0	-0.050	-0.012	33.495	-0.006	-0.006	0.000	0.000	0.000	0.000
280	B	556	GLN	0	-0.014	-0.008	27.948	0.002	0.002	0.000	0.000	0.000	0.000
281	B	557	MET	0	-0.076	-0.036	30.033	-0.023	-0.023	0.000	0.000	0.000	0.000
282	B	558	THR	0	-0.061	-0.048	31.251	-0.006	-0.006	0.000	0.000	0.000	0.000
283	B	559	THR	0	-0.013	0.013	28.679	0.002	0.002	0.000	0.000	0.000	0.000
284	B	560	LEU	0	0.046	0.010	25.954	-0.019	-0.019	0.000	0.000	0.000	0.000
285	B	561	GLN	0	-0.064	-0.028	25.324	-0.007	-0.007	0.000	0.000	0.000	0.000
286	B	562	PRO	0	0.024	0.009	21.956	0.012	0.012	0.000	0.000	0.000	0.000
287	B	563	HIS	0	0.004	0.000	21.233	0.005	0.005	0.000	0.000	0.000	0.000
288	B	564	LEU	0	-0.008	0.016	26.170	0.025	0.025	0.000	0.000	0.000	0.000
289	B	565	SER	0	0.017	0.008	29.728	-0.008	-0.008	0.000	0.000	0.000	0.000
290	B	566	LEU	0	-0.034	-0.021	31.426	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:233:ASN)