FMO DATABASE

FMODB ID: 94472

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3356508.167153
FMO2-HF: Nuclear repulsion	3241761.590551
FMO2-HF: Total energy	-114746.576602
FMO2-MP2: Total energy	-115076.28915

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.
-4.51	-0.711	3.8	-2.467	-5.13	0.013

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 : 0.077 / q_NPA : 0.014

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	0.052	0.025	3.507	-2.781	-0.794	0.003	-0.864	-1.125	0.001
4	B	236	LEU	0	-0.008	0.000	2.196	-2.033	-0.625	3.797	-1.486	-3.718	0.012
5	B	237	VAL	0	0.014	0.006	4.227	-1.081	-0.677	0.000	-0.117	-0.287	0.000
6	B	238	THR	0	0.055	0.018	5.946	0.547	0.547	0.000	0.000	0.000	0.000
7	B	239	ARG	1	1.042	1.025	7.288	-2.133	-2.133	0.000	0.000	0.000	0.000
8	B	240	MET	0	0.000	0.021	6.708	0.104	0.104	0.000	0.000	0.000	0.000
9	B	241	LYS	1	0.892	0.933	9.561	0.947	0.947	0.000	0.000	0.000	0.000
10	B	242	ALA	0	0.027	0.027	11.708	0.046	0.046	0.000	0.000	0.000	0.000
11	B	243	GLN	0	-0.012	-0.020	10.463	0.036	0.036	0.000	0.000	0.000	0.000
12	B	244	ARG	1	0.707	0.831	13.824	0.412	0.412	0.000	0.000	0.000	0.000
13	B	245	PRO	0	0.041	-0.005	16.177	0.056	0.056	0.000	0.000	0.000	0.000
14	B	246	GLU	-1	-0.934	-0.941	19.156	-0.338	-0.338	0.000	0.000	0.000	0.000
15	B	247	GLU	-1	-0.817	-0.903	16.358	-0.195	-0.195	0.000	0.000	0.000	0.000
16	B	248	CYS	0	-0.030	0.011	17.762	0.055	0.055	0.000	0.000	0.000	0.000
17	B	249	LEU	0	0.042	0.006	18.761	0.059	0.059	0.000	0.000	0.000	0.000
18	B	250	LYS	1	0.835	0.923	19.415	0.056	0.056	0.000	0.000	0.000	0.000
19	B	251	HIS	0	-0.094	-0.044	15.726	0.123	0.123	0.000	0.000	0.000	0.000
20	B	252	ILE	0	-0.016	-0.012	18.312	0.063	0.063	0.000	0.000	0.000	0.000
21	B	253	ILE	0	-0.039	-0.011	21.084	-0.030	-0.030	0.000	0.000	0.000	0.000
22	B	254	VAL	0	0.008	-0.016	24.018	0.012	0.012	0.000	0.000	0.000	0.000
23	B	255	VAL	0	0.015	0.008	26.224	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	256	LEU	0	0.005	-0.003	28.942	-0.011	-0.011	0.000	0.000	0.000	0.000
25	B	257	ASP	-1	-0.753	-0.893	32.692	0.146	0.146	0.000	0.000	0.000	0.000
26	B	258	PRO	0	0.005	-0.003	35.603	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	259	VAL	0	0.005	-0.006	38.322	-0.010	-0.010	0.000	0.000	0.000	0.000
28	B	260	LEU	0	-0.013	-0.001	35.690	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	261	LEU	0	-0.030	-0.020	35.452	-0.010	-0.010	0.000	0.000	0.000	0.000
30	B	262	GLN	0	-0.067	-0.026	39.784	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	263	MET	0	-0.027	0.023	41.846	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	264	GLU	-1	-0.740	-0.836	44.133	0.055	0.055	0.000	0.000	0.000	0.000
33	B	265	GLY	0	0.012	0.003	43.403	-0.005	-0.005	0.000	0.000	0.000	0.000
34	B	266	GLY	0	-0.048	-0.019	40.076	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	267	GLY	0	0.019	0.001	39.109	0.003	0.003	0.000	0.000	0.000	0.000
36	B	268	GLN	0	-0.003	-0.015	39.601	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	269	LEU	0	-0.001	0.005	34.750	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	270	LEU	0	0.037	0.011	33.814	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	271	GLY	0	-0.011	-0.001	34.908	0.001	0.001	0.000	0.000	0.000	0.000
40	B	272	ALA	0	0.007	0.004	35.554	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	273	LEU	0	0.032	-0.016	30.616	-0.007	-0.007	0.000	0.000	0.000	0.000
42	B	274	GLN	0	-0.043	-0.019	30.637	0.009	0.009	0.000	0.000	0.000	0.000
43	B	275	THR	0	-0.083	-0.025	31.885	-0.007	-0.007	0.000	0.000	0.000	0.000
44	B	276	MET	0	-0.053	-0.013	28.240	-0.022	-0.022	0.000	0.000	0.000	0.000
45	B	277	GLU	-1	-0.861	-0.910	25.060	-0.031	-0.031	0.000	0.000	0.000	0.000
46	B	278	CYS	0	-0.052	-0.036	24.541	0.002	0.002	0.000	0.000	0.000	0.000
47	B	279	ARG	1	0.865	0.909	23.041	-0.278	-0.278	0.000	0.000	0.000	0.000
48	B	280	CYS	0	-0.004	0.017	26.544	0.002	0.002	0.000	0.000	0.000	0.000
49	B	281	VAL	0	-0.012	-0.003	27.104	0.002	0.002	0.000	0.000	0.000	0.000
50	B	282	ILE	0	0.000	-0.008	29.917	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	283	GLU	-1	-0.831	-0.880	27.964	0.284	0.284	0.000	0.000	0.000	0.000
52	B	284	ALA	0	-0.027	-0.023	32.724	-0.011	-0.011	0.000	0.000	0.000	0.000
53	B	285	GLN	0	0.018	0.024	30.507	0.027	0.027	0.000	0.000	0.000	0.000
54	B	286	ALA	0	-0.010	0.000	32.926	-0.009	-0.009	0.000	0.000	0.000	0.000
55	B	287	VAL	0	0.003	0.000	34.436	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	288	PRO	0	0.031	0.023	36.174	0.001	0.001	0.000	0.000	0.000	0.000
57	B	289	CYS	0	-0.038	-0.019	38.571	-0.006	-0.006	0.000	0.000	0.000	0.000
58	B	290	SER	0	-0.010	-0.018	34.173	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	291	VAL	0	-0.014	-0.014	30.181	0.003	0.003	0.000	0.000	0.000	0.000
60	B	292	THR	0	-0.003	-0.004	27.333	0.003	0.003	0.000	0.000	0.000	0.000
61	B	293	TRP	0	0.019	-0.017	23.743	-0.014	-0.014	0.000	0.000	0.000	0.000
62	B	294	ARG	1	0.802	0.870	21.260	-0.300	-0.300	0.000	0.000	0.000	0.000
63	B	295	ARG	1	0.729	0.833	15.721	-0.300	-0.300	0.000	0.000	0.000	0.000
64	B	296	ARG	1	0.874	0.959	13.978	-0.533	-0.533	0.000	0.000	0.000	0.000
65	B	297	ALA	0	-0.026	-0.015	12.118	0.021	0.021	0.000	0.000	0.000	0.000
66	B	298	GLY	0	0.009	0.009	10.593	0.256	0.256	0.000	0.000	0.000	0.000
67	B	299	PRO	0	-0.024	-0.032	10.256	-0.192	-0.192	0.000	0.000	0.000	0.000
68	B	300	SER	0	-0.073	-0.056	13.045	-0.099	-0.099	0.000	0.000	0.000	0.000
69	B	301	GLU	-1	-0.818	-0.882	16.208	0.368	0.368	0.000	0.000	0.000	0.000
70	B	302	ASP	-1	-0.849	-0.910	18.634	0.397	0.397	0.000	0.000	0.000	0.000
71	B	303	ARG	1	0.877	0.936	18.994	-0.719	-0.719	0.000	0.000	0.000	0.000
72	B	304	GLU	-1	-0.790	-0.878	19.689	0.438	0.438	0.000	0.000	0.000	0.000
73	B	305	ASP	-1	-0.987	-0.985	15.053	0.973	0.973	0.000	0.000	0.000	0.000
74	B	306	TRP	0	-0.045	-0.029	16.441	0.079	0.079	0.000	0.000	0.000	0.000
75	B	307	VAL	0	-0.021	-0.003	16.171	-0.008	-0.008	0.000	0.000	0.000	0.000
76	B	308	GLU	-1	-0.762	-0.870	18.627	0.265	0.265	0.000	0.000	0.000	0.000
77	B	309	GLU	-1	-0.809	-0.882	19.297	0.339	0.339	0.000	0.000	0.000	0.000
78	B	310	PRO	0	0.006	0.023	21.084	-0.020	-0.020	0.000	0.000	0.000	0.000
79	B	311	THR	0	-0.089	-0.070	24.129	-0.035	-0.035	0.000	0.000	0.000	0.000
80	B	312	VAL	0	-0.006	0.003	26.995	0.015	0.015	0.000	0.000	0.000	0.000
81	B	313	LEU	0	0.023	0.033	30.340	-0.014	-0.014	0.000	0.000	0.000	0.000
82	B	314	VAL	0	0.002	-0.006	33.115	0.009	0.009	0.000	0.000	0.000	0.000
83	B	315	LEU	0	-0.034	-0.009	36.449	-0.009	-0.009	0.000	0.000	0.000	0.000
84	B	316	LEU	0	-0.015	-0.010	39.454	0.005	0.005	0.000	0.000	0.000	0.000
85	B	317	ARG	1	0.831	0.869	42.931	-0.066	-0.066	0.000	0.000	0.000	0.000
86	B	318	ALA	0	0.071	0.029	46.160	0.001	0.001	0.000	0.000	0.000	0.000
87	B	319	GLU	-1	-0.883	-0.963	48.670	0.060	0.060	0.000	0.000	0.000	0.000
88	B	320	ALA	0	0.021	0.011	47.166	0.000	0.000	0.000	0.000	0.000	0.000
89	B	321	PHE	0	-0.008	-0.013	45.772	0.001	0.001	0.000	0.000	0.000	0.000
90	B	322	VAL	0	-0.014	-0.024	48.224	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	323	SER	0	0.021	0.011	51.207	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	324	MET	0	-0.062	-0.018	44.859	0.001	0.001	0.000	0.000	0.000	0.000
93	B	325	ILE	0	-0.027	-0.017	49.351	0.001	0.001	0.000	0.000	0.000	0.000
94	B	326	ASP	-1	-0.964	-0.962	51.613	0.042	0.042	0.000	0.000	0.000	0.000
95	B	327	ASN	0	-0.064	-0.035	52.177	0.003	0.003	0.000	0.000	0.000	0.000
96	B	328	GLY	0	-0.045	-0.007	52.684	0.000	0.000	0.000	0.000	0.000	0.000
97	B	329	LYS	1	0.784	0.866	50.909	-0.043	-0.043	0.000	0.000	0.000	0.000
98	B	342	THR	0	0.065	0.044	47.247	0.000	0.000	0.000	0.000	0.000	0.000
99	B	343	LEU	0	0.067	0.014	43.970	0.005	0.005	0.000	0.000	0.000	0.000
100	B	344	GLN	0	0.061	0.030	43.187	0.004	0.004	0.000	0.000	0.000	0.000
101	B	345	GLY	0	-0.007	0.016	42.704	0.007	0.007	0.000	0.000	0.000	0.000
102	B	346	PHE	0	0.029	0.006	41.431	0.008	0.008	0.000	0.000	0.000	0.000
103	B	347	VAL	0	0.028	0.004	38.043	0.008	0.008	0.000	0.000	0.000	0.000
104	B	348	THR	0	-0.025	-0.025	38.236	0.009	0.009	0.000	0.000	0.000	0.000
105	B	349	ASP	-1	-0.837	-0.893	38.479	0.147	0.147	0.000	0.000	0.000	0.000
106	B	350	ILE	0	0.012	0.012	34.948	0.013	0.013	0.000	0.000	0.000	0.000
107	B	351	THR	0	-0.022	-0.013	33.788	0.014	0.014	0.000	0.000	0.000	0.000
108	B	352	ALA	0	-0.027	-0.003	33.464	0.016	0.016	0.000	0.000	0.000	0.000
109	B	353	LYS	1	0.775	0.864	34.222	-0.132	-0.132	0.000	0.000	0.000	0.000
110	B	354	THR	0	-0.090	-0.066	30.579	0.014	0.014	0.000	0.000	0.000	0.000
111	B	355	ALA	0	-0.020	0.001	29.248	0.020	0.020	0.000	0.000	0.000	0.000
112	B	356	GLY	0	-0.004	0.014	28.281	0.018	0.018	0.000	0.000	0.000	0.000
113	B	357	LYS	1	0.821	0.886	25.759	-0.263	-0.263	0.000	0.000	0.000	0.000
114	B	358	ALA	0	-0.002	-0.002	27.702	-0.016	-0.016	0.000	0.000	0.000	0.000
115	B	359	LEU	0	0.030	0.025	29.393	0.000	0.000	0.000	0.000	0.000	0.000
116	B	360	SER	0	-0.017	-0.011	31.966	-0.017	-0.017	0.000	0.000	0.000	0.000
117	B	361	LEU	0	-0.030	-0.023	34.040	0.007	0.007	0.000	0.000	0.000	0.000
118	B	362	VAL	0	-0.001	-0.010	36.662	-0.010	-0.010	0.000	0.000	0.000	0.000
119	B	363	ILE	0	-0.004	0.007	39.457	0.005	0.005	0.000	0.000	0.000	0.000
120	B	364	VAL	0	0.011	0.005	43.106	-0.005	-0.005	0.000	0.000	0.000	0.000
121	B	365	ASP	-1	-0.775	-0.900	44.720	0.035	0.035	0.000	0.000	0.000	0.000
122	B	366	GLN	0	-0.010	0.005	48.112	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	367	GLU	-1	-0.975	-0.999	49.947	0.029	0.029	0.000	0.000	0.000	0.000
124	B	368	LYS	1	0.829	0.914	51.938	-0.037	-0.037	0.000	0.000	0.000	0.000
125	B	369	CYS	0	-0.066	-0.027	49.764	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	370	PHE	0	0.030	0.024	47.610	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	403	VAL	0	0.007	0.001	55.688	0.000	0.000	0.000	0.000	0.000	0.000
128	B	404	SER	0	-0.074	-0.064	56.371	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	405	ARG	1	0.842	0.885	49.776	-0.012	-0.012	0.000	0.000	0.000	0.000
130	B	406	VAL	0	0.019	-0.007	52.593	0.000	0.000	0.000	0.000	0.000	0.000
131	B	407	ASP	-1	-0.760	-0.841	52.902	0.031	0.031	0.000	0.000	0.000	0.000
132	B	408	ALA	0	-0.024	-0.012	49.623	0.003	0.003	0.000	0.000	0.000	0.000
133	B	409	GLU	-1	-0.823	-0.904	48.015	0.020	0.020	0.000	0.000	0.000	0.000
134	B	410	GLU	-1	-0.862	-0.908	48.077	0.031	0.031	0.000	0.000	0.000	0.000
135	B	411	ALA	0	-0.005	0.008	48.152	0.002	0.002	0.000	0.000	0.000	0.000
136	B	412	LEU	0	-0.002	-0.010	43.415	0.005	0.005	0.000	0.000	0.000	0.000
137	B	413	VAL	0	-0.017	-0.006	43.544	0.001	0.001	0.000	0.000	0.000	0.000
138	B	414	ASP	-1	-0.821	-0.904	44.338	0.045	0.045	0.000	0.000	0.000	0.000
139	B	415	LEU	0	-0.030	-0.018	40.804	0.005	0.005	0.000	0.000	0.000	0.000
140	B	416	GLN	0	-0.026	0.009	39.337	0.004	0.004	0.000	0.000	0.000	0.000
141	B	417	LEU	0	-0.041	-0.013	39.831	0.000	0.000	0.000	0.000	0.000	0.000
142	B	418	HIS	0	-0.093	-0.043	41.765	0.002	0.002	0.000	0.000	0.000	0.000
143	B	419	THR	0	-0.095	-0.064	38.254	0.010	0.010	0.000	0.000	0.000	0.000
144	B	420	GLU	-1	-0.908	-0.946	32.149	0.079	0.079	0.000	0.000	0.000	0.000
145	B	421	ALA	0	-0.073	-0.027	33.891	0.003	0.003	0.000	0.000	0.000	0.000
146	B	422	GLN	0	0.002	0.005	33.167	-0.007	-0.007	0.000	0.000	0.000	0.000
147	B	423	ALA	0	0.021	0.001	36.064	0.007	0.007	0.000	0.000	0.000	0.000
148	B	424	GLN	0	-0.043	-0.008	36.807	-0.013	-0.013	0.000	0.000	0.000	0.000
149	B	425	ILE	0	0.003	-0.010	40.833	0.006	0.006	0.000	0.000	0.000	0.000
150	B	426	VAL	0	-0.034	0.005	40.244	-0.005	-0.005	0.000	0.000	0.000	0.000
151	B	427	GLN	0	0.007	-0.018	43.475	0.002	0.002	0.000	0.000	0.000	0.000
152	B	428	SER	0	-0.018	-0.041	44.898	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	429	TRP	0	0.067	0.010	41.876	0.003	0.003	0.000	0.000	0.000	0.000
154	B	430	LYS	1	0.854	0.925	40.282	0.005	0.005	0.000	0.000	0.000	0.000
155	B	431	GLU	-1	-0.778	-0.846	40.256	0.011	0.011	0.000	0.000	0.000	0.000
156	B	432	LEU	0	-0.022	-0.003	38.523	0.000	0.000	0.000	0.000	0.000	0.000
157	B	433	ALA	0	-0.001	0.009	37.552	0.008	0.008	0.000	0.000	0.000	0.000
158	B	434	ASP	-1	-0.811	-0.894	35.866	0.002	0.002	0.000	0.000	0.000	0.000
159	B	435	PHE	0	0.032	0.013	33.721	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	436	THR	0	0.067	0.028	32.305	0.003	0.003	0.000	0.000	0.000	0.000
161	B	437	CYS	0	-0.039	-0.006	31.081	0.010	0.010	0.000	0.000	0.000	0.000
162	B	438	ALA	0	-0.027	-0.021	29.659	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	439	PHE	0	-0.031	-0.012	28.829	-0.006	-0.006	0.000	0.000	0.000	0.000
164	B	440	THR	0	0.023	0.001	26.319	0.015	0.015	0.000	0.000	0.000	0.000
165	B	441	LYS	1	0.923	0.964	25.260	0.101	0.101	0.000	0.000	0.000	0.000
166	B	442	ALA	0	-0.025	-0.009	24.046	-0.017	-0.017	0.000	0.000	0.000	0.000
167	B	443	VAL	0	0.040	0.022	22.994	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	444	ALA	0	0.013	0.015	20.918	0.025	0.025	0.000	0.000	0.000	0.000
169	B	445	GLU	-1	-0.830	-0.928	19.242	-0.148	-0.148	0.000	0.000	0.000	0.000
170	B	446	ALA	0	0.007	0.010	19.336	-0.043	-0.043	0.000	0.000	0.000	0.000
171	B	447	PRO	0	0.010	-0.001	15.212	-0.038	-0.038	0.000	0.000	0.000	0.000
172	B	448	PHE	0	0.007	0.008	13.984	-0.069	-0.069	0.000	0.000	0.000	0.000
173	B	449	LYS	1	0.845	0.908	15.584	0.058	0.058	0.000	0.000	0.000	0.000
174	B	450	LYS	1	0.992	1.010	17.016	-0.066	-0.066	0.000	0.000	0.000	0.000
175	B	451	LEU	0	0.068	0.038	9.688	-0.040	-0.040	0.000	0.000	0.000	0.000
176	B	452	ARG	1	0.896	0.944	14.072	0.439	0.439	0.000	0.000	0.000	0.000
177	B	453	ASP	-1	-0.925	-0.964	15.790	-0.245	-0.245	0.000	0.000	0.000	0.000
178	B	454	GLU	-1	-0.979	-0.977	14.639	-0.018	-0.018	0.000	0.000	0.000	0.000
179	B	455	THR	0	-0.107	-0.043	12.139	-0.102	-0.102	0.000	0.000	0.000	0.000
180	B	456	THR	0	-0.094	-0.041	14.641	-0.062	-0.062	0.000	0.000	0.000	0.000
181	B	457	PHE	0	0.008	0.004	17.735	0.042	0.042	0.000	0.000	0.000	0.000
182	B	458	SER	0	0.025	0.000	21.007	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	459	PHE	0	0.024	-0.005	23.490	0.001	0.001	0.000	0.000	0.000	0.000
184	B	460	CYS	0	-0.097	-0.042	21.719	-0.003	-0.003	0.000	0.000	0.000	0.000
185	B	461	LEU	0	-0.021	-0.012	25.392	0.001	0.001	0.000	0.000	0.000	0.000
186	B	462	GLU	-1	-0.905	-0.943	27.671	-0.173	-0.173	0.000	0.000	0.000	0.000
187	B	463	SER	0	-0.056	-0.029	30.243	0.006	0.006	0.000	0.000	0.000	0.000
188	B	464	ASP	-1	-0.931	-0.944	32.877	-0.164	-0.164	0.000	0.000	0.000	0.000
189	B	465	TRP	0	0.051	0.024	26.366	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	466	ALA	0	-0.040	-0.017	31.589	-0.006	-0.006	0.000	0.000	0.000	0.000
191	B	467	GLY	0	0.072	0.035	28.583	-0.016	-0.016	0.000	0.000	0.000	0.000
192	B	468	GLY	0	0.000	-0.007	27.234	0.013	0.013	0.000	0.000	0.000	0.000
193	B	469	VAL	0	-0.041	-0.022	28.221	0.011	0.011	0.000	0.000	0.000	0.000
194	B	470	LYS	1	0.959	0.994	29.605	0.259	0.259	0.000	0.000	0.000	0.000
195	B	471	VAL	0	-0.024	-0.034	28.507	0.027	0.027	0.000	0.000	0.000	0.000
196	B	472	ASP	-1	-0.799	-0.880	29.914	-0.293	-0.293	0.000	0.000	0.000	0.000
197	B	473	LEU	0	0.055	0.027	29.384	-0.009	-0.009	0.000	0.000	0.000	0.000
198	B	474	ALA	0	-0.020	0.007	30.951	-0.003	-0.003	0.000	0.000	0.000	0.000
199	B	475	GLY	0	0.069	0.030	32.073	-0.013	-0.013	0.000	0.000	0.000	0.000
200	B	476	ARG	1	0.815	0.879	34.000	0.249	0.249	0.000	0.000	0.000	0.000
201	B	477	GLY	0	0.060	0.014	33.673	-0.012	-0.012	0.000	0.000	0.000	0.000
202	B	478	LEU	0	0.057	0.028	29.505	0.001	0.001	0.000	0.000	0.000	0.000
203	B	479	ALA	0	0.031	0.025	33.073	0.003	0.003	0.000	0.000	0.000	0.000
204	B	480	LEU	0	-0.032	-0.013	35.270	0.009	0.009	0.000	0.000	0.000	0.000
205	B	481	VAL	0	0.005	-0.007	29.266	0.005	0.005	0.000	0.000	0.000	0.000
206	B	482	TRP	0	0.009	-0.021	32.432	-0.005	-0.005	0.000	0.000	0.000	0.000
207	B	483	ARG	1	0.913	0.961	33.830	0.195	0.195	0.000	0.000	0.000	0.000
208	B	484	ARG	1	0.873	0.919	30.966	0.275	0.275	0.000	0.000	0.000	0.000
209	B	485	GLN	0	0.013	0.004	28.254	0.010	0.010	0.000	0.000	0.000	0.000
210	B	486	ILE	0	0.020	0.017	31.974	0.004	0.004	0.000	0.000	0.000	0.000
211	B	487	GLN	0	-0.017	-0.020	34.977	0.004	0.004	0.000	0.000	0.000	0.000
212	B	488	GLN	0	-0.026	0.007	29.398	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	489	LEU	0	-0.027	0.013	32.193	0.006	0.006	0.000	0.000	0.000	0.000
214	B	490	ASN	0	0.080	0.022	33.314	0.007	0.007	0.000	0.000	0.000	0.000
215	B	491	ARG	1	0.879	0.931	36.119	0.114	0.114	0.000	0.000	0.000	0.000
216	B	492	VAL	0	0.011	0.021	37.699	0.006	0.006	0.000	0.000	0.000	0.000
217	B	493	SER	0	0.001	-0.031	39.315	-0.006	-0.006	0.000	0.000	0.000	0.000
218	B	494	LEU	0	0.036	0.008	40.682	-0.007	-0.007	0.000	0.000	0.000	0.000
219	B	495	GLU	-1	-0.870	-0.913	41.864	-0.131	-0.131	0.000	0.000	0.000	0.000
220	B	496	MET	0	0.011	0.014	42.135	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	497	ALA	0	0.043	0.021	38.490	-0.001	-0.001	0.000	0.000	0.000	0.000
222	B	498	SER	0	-0.051	-0.046	40.397	-0.008	-0.008	0.000	0.000	0.000	0.000
223	B	499	ALA	0	-0.024	0.004	42.693	0.000	0.000	0.000	0.000	0.000	0.000
224	B	500	VAL	0	0.017	0.006	39.219	0.001	0.001	0.000	0.000	0.000	0.000
225	B	501	VAL	0	0.000	0.003	37.575	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	502	ASN	0	-0.041	-0.033	40.507	-0.007	-0.007	0.000	0.000	0.000	0.000
227	B	503	ALA	0	-0.034	0.003	43.806	0.002	0.002	0.000	0.000	0.000	0.000
228	B	504	TYR	0	0.025	0.011	39.698	0.002	0.002	0.000	0.000	0.000	0.000
229	B	505	PRO	0	0.023	0.033	39.066	-0.012	-0.012	0.000	0.000	0.000	0.000
230	B	506	SER	0	-0.028	-0.038	35.505	-0.011	-0.011	0.000	0.000	0.000	0.000
231	B	507	PRO	0	0.056	0.026	31.470	0.010	0.010	0.000	0.000	0.000	0.000
232	B	508	GLN	0	0.011	0.009	31.537	0.020	0.020	0.000	0.000	0.000	0.000
233	B	509	LEU	0	0.028	0.013	35.188	0.009	0.009	0.000	0.000	0.000	0.000
234	B	510	LEU	0	-0.001	0.008	35.970	0.009	0.009	0.000	0.000	0.000	0.000
235	B	511	VAL	0	-0.025	-0.017	33.045	0.009	0.009	0.000	0.000	0.000	0.000
236	B	512	GLN	0	-0.002	-0.005	36.263	0.015	0.015	0.000	0.000	0.000	0.000
237	B	513	ALA	0	0.033	0.022	38.838	0.009	0.009	0.000	0.000	0.000	0.000
238	B	514	TYR	0	0.010	-0.010	36.526	0.007	0.007	0.000	0.000	0.000	0.000
239	B	515	GLN	0	-0.031	-0.023	36.588	0.002	0.002	0.000	0.000	0.000	0.000
240	B	516	GLN	0	-0.034	-0.014	39.841	0.005	0.005	0.000	0.000	0.000	0.000
241	B	517	CYS	0	-0.075	0.004	42.556	0.005	0.005	0.000	0.000	0.000	0.000
242	B	518	PHE	0	0.028	0.005	44.021	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	519	SER	0	-0.049	-0.054	43.803	0.005	0.005	0.000	0.000	0.000	0.000
244	B	520	ASP	-1	-0.779	-0.861	39.027	-0.124	-0.124	0.000	0.000	0.000	0.000
245	B	521	LYS	1	0.923	0.958	41.848	0.083	0.083	0.000	0.000	0.000	0.000
246	B	522	GLU	-1	-0.816	-0.882	44.789	-0.098	-0.098	0.000	0.000	0.000	0.000
247	B	523	ARG	1	0.878	0.914	38.817	0.123	0.123	0.000	0.000	0.000	0.000
248	B	524	GLN	0	-0.046	-0.016	41.176	-0.006	-0.006	0.000	0.000	0.000	0.000
249	B	525	ASN	0	-0.005	-0.005	42.206	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	526	LEU	0	0.043	0.046	41.833	0.003	0.003	0.000	0.000	0.000	0.000
251	B	527	LEU	0	0.006	-0.012	39.664	0.000	0.000	0.000	0.000	0.000	0.000
252	B	528	ALA	0	-0.023	-0.007	44.221	0.001	0.001	0.000	0.000	0.000	0.000
253	B	529	ASP	-1	-0.868	-0.925	46.665	-0.086	-0.086	0.000	0.000	0.000	0.000
254	B	530	ILE	0	0.008	0.019	44.283	0.002	0.002	0.000	0.000	0.000	0.000
255	B	531	GLN	0	-0.006	-0.016	48.184	0.005	0.005	0.000	0.000	0.000	0.000
256	B	532	VAL	0	0.009	0.008	46.265	-0.006	-0.006	0.000	0.000	0.000	0.000
257	B	533	ARG	1	0.952	0.981	48.674	0.116	0.116	0.000	0.000	0.000	0.000
258	B	534	ARG	1	0.800	0.896	49.682	0.085	0.085	0.000	0.000	0.000	0.000
259	B	535	GLY	0	-0.083	-0.074	50.165	0.002	0.002	0.000	0.000	0.000	0.000
260	B	536	GLU	-1	-0.778	-0.850	49.789	-0.087	-0.087	0.000	0.000	0.000	0.000
261	B	537	GLY	0	-0.016	-0.027	51.623	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	538	VAL	0	0.021	0.019	54.049	0.000	0.000	0.000	0.000	0.000	0.000
263	B	539	THR	0	0.032	0.012	51.526	0.002	0.002	0.000	0.000	0.000	0.000
264	B	540	SER	0	0.029	0.010	53.481	-0.002	-0.002	0.000	0.000	0.000	0.000
265	B	541	THR	0	-0.009	0.003	48.455	0.002	0.002	0.000	0.000	0.000	0.000
266	B	542	SER	0	0.015	0.006	51.321	0.001	0.001	0.000	0.000	0.000	0.000
267	B	543	ARG	1	0.967	0.972	50.745	0.077	0.077	0.000	0.000	0.000	0.000
268	B	544	ARG	1	0.853	0.921	49.785	0.081	0.081	0.000	0.000	0.000	0.000
269	B	545	ILE	0	0.016	0.030	42.979	0.000	0.000	0.000	0.000	0.000	0.000
270	B	546	GLY	0	0.009	0.017	45.524	0.000	0.000	0.000	0.000	0.000	0.000
271	B	547	PRO	0	-0.020	-0.035	45.178	-0.005	-0.005	0.000	0.000	0.000	0.000
272	B	548	GLU	-1	-0.815	-0.874	40.910	-0.113	-0.113	0.000	0.000	0.000	0.000
273	B	549	LEU	0	0.064	0.023	38.853	-0.005	-0.005	0.000	0.000	0.000	0.000
274	B	550	SER	0	-0.017	-0.029	39.597	-0.009	-0.009	0.000	0.000	0.000	0.000
275	B	551	ARG	1	1.007	1.019	37.930	0.099	0.099	0.000	0.000	0.000	0.000
276	B	552	ARG	1	0.801	0.885	36.117	0.130	0.130	0.000	0.000	0.000	0.000
277	B	553	ILE	0	0.045	0.019	34.908	-0.011	-0.011	0.000	0.000	0.000	0.000
278	B	554	TYR	0	0.003	-0.020	35.068	-0.009	-0.009	0.000	0.000	0.000	0.000
279	B	555	LEU	0	-0.033	-0.011	33.630	-0.006	-0.006	0.000	0.000	0.000	0.000
280	B	556	GLN	0	-0.050	-0.027	28.113	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	557	MET	0	-0.047	-0.022	30.106	-0.022	-0.022	0.000	0.000	0.000	0.000
282	B	558	THR	0	-0.058	-0.040	31.394	-0.006	-0.006	0.000	0.000	0.000	0.000
283	B	559	THR	0	-0.021	0.009	28.795	0.003	0.003	0.000	0.000	0.000	0.000
284	B	560	LEU	0	0.040	0.009	26.700	-0.017	-0.017	0.000	0.000	0.000	0.000
285	B	561	GLN	0	-0.047	-0.019	25.610	-0.006	-0.006	0.000	0.000	0.000	0.000
286	B	562	PRO	0	0.022	0.006	22.077	0.009	0.009	0.000	0.000	0.000	0.000
287	B	563	HIS	0	0.002	0.002	21.327	-0.005	-0.005	0.000	0.000	0.000	0.000
288	B	564	LEU	0	-0.009	0.014	26.315	0.021	0.021	0.000	0.000	0.000	0.000
289	B	565	SER	0	0.004	0.008	29.875	-0.008	-0.008	0.000	0.000	0.000	0.000
290	B	566	LEU	0	-0.034	-0.024	31.683	0.011	0.011	0.000	0.000	0.000	0.000

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