FMO DATABASE

FMODB ID: PZ2YN

Calculation Name: 4QLP-B-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QLP

Chain ID: B

ChEMBL ID:

UniProt ID: O05442

Base Structure: X-ray

Registration Date: 2018-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	199
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2240829.546547
FMO2-HF: Nuclear repulsion	2161020.927605
FMO2-HF: Total energy	-79808.618942
FMO2-MP2: Total energy	-80042.778164

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:648:SER)

Summations of interaction energy for fragment #1(B:648: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.
-64.016	-62.336	-0.013	-0.73	-0.935	-0.002

Interaction energy analysis for fragmet #1(B:648:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.892

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	650	MET	0	0.044	0.017	3.781	-2.137	-0.538	-0.012	-0.723	-0.863	-0.002
4	B	651	ARG	1	0.954	0.988	6.424	24.488	24.488	0.000	0.000	0.000	0.000
5	B	652	LEU	0	-0.033	-0.012	8.065	1.221	1.221	0.000	0.000	0.000	0.000
6	B	653	SER	0	-0.015	0.003	11.320	0.057	0.057	0.000	0.000	0.000	0.000
7	B	654	ASP	-1	-0.845	-0.909	14.367	-17.913	-17.913	0.000	0.000	0.000	0.000
8	B	655	GLU	-1	-0.924	-0.976	17.211	-14.884	-14.884	0.000	0.000	0.000	0.000
9	B	656	ALA	0	-0.041	-0.018	20.295	0.112	0.112	0.000	0.000	0.000	0.000
10	B	657	VAL	0	-0.050	-0.031	22.554	0.410	0.410	0.000	0.000	0.000	0.000
11	B	658	ASP	-1	-0.903	-0.936	22.722	-13.276	-13.276	0.000	0.000	0.000	0.000
12	B	659	PRO	0	-0.017	-0.006	24.328	0.473	0.473	0.000	0.000	0.000	0.000
13	B	660	GLN	0	-0.002	0.000	27.374	0.135	0.135	0.000	0.000	0.000	0.000
14	B	661	TYR	0	0.018	-0.008	27.277	0.033	0.033	0.000	0.000	0.000	0.000
15	B	662	GLY	0	0.008	-0.001	29.043	0.382	0.382	0.000	0.000	0.000	0.000
16	B	663	GLU	-1	-0.982	-0.990	29.451	-9.318	-9.318	0.000	0.000	0.000	0.000
17	B	664	PRO	0	-0.068	-0.046	27.388	-0.295	-0.295	0.000	0.000	0.000	0.000
18	B	665	LEU	0	-0.002	0.010	21.956	-0.121	-0.121	0.000	0.000	0.000	0.000
19	B	666	SER	0	-0.037	-0.013	19.637	-0.089	-0.089	0.000	0.000	0.000	0.000
20	B	667	ARG	1	0.835	0.891	14.982	18.536	18.536	0.000	0.000	0.000	0.000
21	B	668	HIS	0	-0.032	-0.019	19.390	0.078	0.078	0.000	0.000	0.000	0.000
22	B	669	TRP	0	-0.076	-0.032	18.069	-0.627	-0.627	0.000	0.000	0.000	0.000
23	B	670	ASP	-1	-0.803	-0.898	19.979	-12.652	-12.652	0.000	0.000	0.000	0.000
24	B	671	PHE	0	-0.059	-0.033	22.210	-0.361	-0.361	0.000	0.000	0.000	0.000
25	B	672	THR	0	0.027	0.008	21.628	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	673	ASP	-1	-0.886	-0.939	24.636	-10.847	-10.847	0.000	0.000	0.000	0.000
27	B	674	ASN	0	0.068	0.024	28.324	-0.230	-0.230	0.000	0.000	0.000	0.000
28	B	675	PRO	0	-0.029	-0.007	28.544	0.226	0.226	0.000	0.000	0.000	0.000
29	B	676	ALA	0	0.041	0.010	30.524	0.161	0.161	0.000	0.000	0.000	0.000
30	B	677	ASP	-1	-0.904	-0.923	33.696	-8.422	-8.422	0.000	0.000	0.000	0.000
31	B	678	ARG	1	0.993	0.975	35.608	7.745	7.745	0.000	0.000	0.000	0.000
32	B	679	SER	0	-0.099	-0.057	37.454	0.110	0.110	0.000	0.000	0.000	0.000
33	B	680	ARG	1	0.871	0.924	29.036	10.108	10.108	0.000	0.000	0.000	0.000
34	B	681	ILE	0	-0.038	0.011	34.217	-0.206	-0.206	0.000	0.000	0.000	0.000
35	B	682	ASN	0	0.017	-0.016	35.058	0.410	0.410	0.000	0.000	0.000	0.000
36	B	683	PRO	0	-0.009	-0.016	36.675	0.123	0.123	0.000	0.000	0.000	0.000
37	B	684	VAL	0	-0.002	-0.007	39.528	0.179	0.179	0.000	0.000	0.000	0.000
38	B	685	VAL	0	0.048	0.024	35.603	0.121	0.121	0.000	0.000	0.000	0.000
39	B	686	ALA	0	-0.024	-0.021	38.878	0.085	0.085	0.000	0.000	0.000	0.000
40	B	687	GLN	0	-0.072	-0.034	40.655	0.206	0.206	0.000	0.000	0.000	0.000
41	B	688	LEU	0	-0.010	0.011	39.673	0.130	0.130	0.000	0.000	0.000	0.000
42	B	689	MET	0	-0.084	-0.027	37.819	-0.064	-0.064	0.000	0.000	0.000	0.000
43	B	690	GLU	-1	-0.910	-0.964	41.980	-6.755	-6.755	0.000	0.000	0.000	0.000
44	B	691	ASP	-1	-0.842	-0.896	41.596	-7.307	-7.307	0.000	0.000	0.000	0.000
45	B	692	PRO	0	-0.010	-0.007	41.207	-0.205	-0.205	0.000	0.000	0.000	0.000
46	B	693	ASN	0	-0.053	-0.035	41.136	-0.150	-0.150	0.000	0.000	0.000	0.000
47	B	694	ALA	0	-0.032	-0.009	39.399	-0.046	-0.046	0.000	0.000	0.000	0.000
48	B	695	PRO	0	-0.001	0.014	35.832	-0.126	-0.126	0.000	0.000	0.000	0.000
49	B	696	PHE	0	-0.038	-0.022	30.438	-0.273	-0.273	0.000	0.000	0.000	0.000
50	B	697	GLY	0	0.057	0.023	34.268	-0.181	-0.181	0.000	0.000	0.000	0.000
51	B	698	ARG	1	0.745	0.825	36.552	7.537	7.537	0.000	0.000	0.000	0.000
52	B	699	ASP	-1	-0.742	-0.856	36.520	-8.310	-8.310	0.000	0.000	0.000	0.000
53	B	700	PRO	0	-0.005	-0.018	36.245	0.208	0.208	0.000	0.000	0.000	0.000
54	B	701	GLN	0	-0.039	-0.013	38.831	0.089	0.089	0.000	0.000	0.000	0.000
55	B	702	GLY	0	0.003	0.011	41.174	0.206	0.206	0.000	0.000	0.000	0.000
56	B	703	GLN	0	-0.080	-0.032	39.767	0.226	0.226	0.000	0.000	0.000	0.000
57	B	704	PRO	0	-0.005	-0.008	39.185	-0.192	-0.192	0.000	0.000	0.000	0.000
58	B	705	TYR	0	-0.018	-0.002	33.679	-0.042	-0.042	0.000	0.000	0.000	0.000
59	B	706	THR	0	0.025	0.007	34.117	0.000	0.000	0.000	0.000	0.000	0.000
60	B	707	GLN	0	0.059	0.012	28.537	0.125	0.125	0.000	0.000	0.000	0.000
61	B	708	GLU	-1	-0.940	-0.962	29.086	-10.438	-10.438	0.000	0.000	0.000	0.000
62	B	709	ARG	1	0.894	0.924	28.932	8.678	8.678	0.000	0.000	0.000	0.000
63	B	710	TYR	0	0.057	0.036	27.993	-0.326	-0.326	0.000	0.000	0.000	0.000
64	B	711	GLN	0	0.015	0.013	24.865	-0.230	-0.230	0.000	0.000	0.000	0.000
65	B	712	GLU	-1	-0.918	-0.967	24.722	-11.864	-11.864	0.000	0.000	0.000	0.000
66	B	713	ARG	1	0.873	0.954	25.685	10.074	10.074	0.000	0.000	0.000	0.000
67	B	714	PHE	0	0.000	-0.018	25.900	-0.086	-0.086	0.000	0.000	0.000	0.000
68	B	715	ASN	0	-0.010	0.008	22.046	0.304	0.304	0.000	0.000	0.000	0.000
69	B	716	SER	0	0.078	0.032	19.907	-0.385	-0.385	0.000	0.000	0.000	0.000
70	B	717	VAL	0	0.014	0.009	14.189	-0.413	-0.413	0.000	0.000	0.000	0.000
71	B	718	GLY	0	-0.015	0.003	14.195	0.257	0.257	0.000	0.000	0.000	0.000
72	B	719	PRO	0	0.032	-0.001	10.698	-1.164	-1.164	0.000	0.000	0.000	0.000
73	B	720	TRP	0	-0.085	-0.045	4.563	-3.115	-3.034	-0.001	-0.007	-0.072	0.000
74	B	721	GLY	0	0.015	0.010	8.982	-1.444	-1.444	0.000	0.000	0.000	0.000
75	B	722	GLN	0	-0.007	0.006	11.553	0.446	0.446	0.000	0.000	0.000	0.000
76	B	723	GLN	0	0.031	0.020	13.802	0.238	0.238	0.000	0.000	0.000	0.000
77	B	724	TYR	0	-0.021	-0.014	14.825	-0.006	-0.006	0.000	0.000	0.000	0.000
78	B	725	SER	0	0.047	0.032	19.462	0.205	0.205	0.000	0.000	0.000	0.000
79	B	726	ASN	0	-0.053	-0.018	22.748	-0.375	-0.375	0.000	0.000	0.000	0.000
80	B	727	PHE	0	0.015	0.007	22.876	0.520	0.520	0.000	0.000	0.000	0.000
81	B	728	PRO	0	0.049	0.032	25.938	-0.241	-0.241	0.000	0.000	0.000	0.000
82	B	729	PRO	0	0.047	0.012	27.165	-0.236	-0.236	0.000	0.000	0.000	0.000
83	B	730	ASN	0	-0.017	0.002	28.133	0.090	0.090	0.000	0.000	0.000	0.000
84	B	731	ASN	0	-0.002	-0.009	27.652	0.210	0.210	0.000	0.000	0.000	0.000
85	B	732	GLY	0	0.021	0.016	28.601	0.113	0.113	0.000	0.000	0.000	0.000
86	B	733	ALA	0	0.034	0.045	30.992	0.273	0.273	0.000	0.000	0.000	0.000
87	B	734	VAL	0	0.029	0.016	33.899	-0.186	-0.186	0.000	0.000	0.000	0.000
88	B	735	PRO	0	-0.036	-0.028	34.251	0.074	0.074	0.000	0.000	0.000	0.000
89	B	736	GLY	0	-0.021	-0.014	36.474	0.186	0.186	0.000	0.000	0.000	0.000
90	B	737	THR	0	0.015	0.004	38.222	0.154	0.154	0.000	0.000	0.000	0.000
91	B	738	ARG	1	0.796	0.894	31.746	9.284	9.284	0.000	0.000	0.000	0.000
92	B	739	ILE	0	-0.002	0.020	38.956	0.120	0.120	0.000	0.000	0.000	0.000
93	B	740	ALA	0	-0.007	-0.008	40.383	-0.152	-0.152	0.000	0.000	0.000	0.000
94	B	741	TYR	0	-0.062	-0.040	41.814	0.145	0.145	0.000	0.000	0.000	0.000
95	B	742	THR	0	0.024	-0.006	42.928	-0.100	-0.100	0.000	0.000	0.000	0.000
96	B	743	ASN	0	-0.020	-0.002	44.722	0.099	0.099	0.000	0.000	0.000	0.000
97	B	744	LEU	0	0.086	0.040	44.761	-0.031	-0.031	0.000	0.000	0.000	0.000
98	B	745	GLU	-1	-0.875	-0.942	47.075	-6.250	-6.250	0.000	0.000	0.000	0.000
99	B	746	LYS	1	0.918	0.960	48.913	6.082	6.082	0.000	0.000	0.000	0.000
100	B	747	PHE	0	0.034	0.022	42.691	0.011	0.011	0.000	0.000	0.000	0.000
101	B	748	LEU	0	-0.011	-0.006	47.172	0.018	0.018	0.000	0.000	0.000	0.000
102	B	749	SER	0	-0.069	-0.035	49.230	0.109	0.109	0.000	0.000	0.000	0.000
103	B	750	ASP	-1	-0.900	-0.916	48.353	-6.243	-6.243	0.000	0.000	0.000	0.000
104	B	751	TYR	0	-0.037	-0.034	45.252	-0.033	-0.033	0.000	0.000	0.000	0.000
105	B	752	GLY	0	-0.028	0.002	48.092	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	753	PRO	0	0.013	-0.021	46.581	-0.130	-0.130	0.000	0.000	0.000	0.000
107	B	754	GLN	0	-0.025	-0.005	44.931	0.023	0.023	0.000	0.000	0.000	0.000
108	B	755	LEU	0	0.020	0.011	39.339	-0.041	-0.041	0.000	0.000	0.000	0.000
109	B	756	ASP	-1	-0.710	-0.833	39.301	-7.754	-7.754	0.000	0.000	0.000	0.000
110	B	757	ARG	1	0.816	0.910	28.701	9.889	9.889	0.000	0.000	0.000	0.000
111	B	758	ILE	0	0.027	0.031	32.788	0.116	0.116	0.000	0.000	0.000	0.000
112	B	759	GLY	0	0.038	0.019	30.405	-0.276	-0.276	0.000	0.000	0.000	0.000
113	B	760	GLY	0	-0.015	-0.012	29.221	0.248	0.248	0.000	0.000	0.000	0.000
114	B	761	ASP	-1	-0.857	-0.933	29.956	-10.299	-10.299	0.000	0.000	0.000	0.000
115	B	762	GLN	0	0.027	-0.012	24.350	0.005	0.005	0.000	0.000	0.000	0.000
116	B	763	GLY	0	-0.024	0.001	26.545	-0.272	-0.272	0.000	0.000	0.000	0.000
117	B	764	LYS	1	0.894	0.937	25.723	11.406	11.406	0.000	0.000	0.000	0.000
118	B	765	TYR	0	0.010	0.014	29.516	0.167	0.167	0.000	0.000	0.000	0.000
119	B	766	LEU	0	-0.019	-0.004	32.507	-0.171	-0.171	0.000	0.000	0.000	0.000
120	B	767	ALA	0	0.021	0.018	35.610	-0.032	-0.032	0.000	0.000	0.000	0.000
121	B	768	ILE	0	0.044	0.013	38.312	0.064	0.064	0.000	0.000	0.000	0.000
122	B	769	MET	0	-0.069	-0.009	41.915	-0.025	-0.025	0.000	0.000	0.000	0.000
123	B	770	GLU	-1	-0.852	-0.929	44.435	-6.773	-6.773	0.000	0.000	0.000	0.000
124	B	771	HIS	0	-0.062	-0.045	46.982	0.118	0.118	0.000	0.000	0.000	0.000
125	B	772	GLY	0	0.025	0.015	48.203	0.112	0.112	0.000	0.000	0.000	0.000
126	B	773	ARG	1	0.880	0.941	47.643	6.188	6.188	0.000	0.000	0.000	0.000
127	B	774	PRO	0	-0.017	0.008	42.929	-0.066	-0.066	0.000	0.000	0.000	0.000
128	B	775	ALA	0	0.065	0.035	40.544	0.087	0.087	0.000	0.000	0.000	0.000
129	B	776	SER	0	0.083	0.043	41.641	-0.171	-0.171	0.000	0.000	0.000	0.000
130	B	777	TRP	0	-0.007	-0.026	32.446	-0.185	-0.185	0.000	0.000	0.000	0.000
131	B	778	GLU	-1	-0.767	-0.889	37.300	-7.961	-7.961	0.000	0.000	0.000	0.000
132	B	779	GLN	0	0.054	0.022	38.184	-0.160	-0.160	0.000	0.000	0.000	0.000
133	B	780	ARG	1	0.730	0.867	35.360	8.010	8.010	0.000	0.000	0.000	0.000
134	B	781	ALA	0	-0.029	0.003	33.553	-0.232	-0.232	0.000	0.000	0.000	0.000
135	B	782	LEU	0	-0.012	-0.002	31.024	-0.343	-0.343	0.000	0.000	0.000	0.000
136	B	783	HIS	0	0.048	0.016	25.377	0.264	0.264	0.000	0.000	0.000	0.000
137	B	784	VAL	0	0.015	0.006	28.736	0.102	0.102	0.000	0.000	0.000	0.000
138	B	785	THR	0	-0.030	-0.042	24.848	0.101	0.101	0.000	0.000	0.000	0.000
139	B	786	SER	0	0.000	0.012	28.090	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	787	LEU	0	-0.020	-0.004	30.355	0.310	0.310	0.000	0.000	0.000	0.000
141	B	788	ARG	1	0.801	0.909	28.620	10.704	10.704	0.000	0.000	0.000	0.000
142	B	789	ASP	-1	-0.872	-0.919	28.927	-10.927	-10.927	0.000	0.000	0.000	0.000
143	B	790	PRO	0	-0.062	-0.022	31.031	0.338	0.338	0.000	0.000	0.000	0.000
144	B	791	TYR	0	-0.029	-0.048	34.260	-0.095	-0.095	0.000	0.000	0.000	0.000
145	B	792	HIS	0	-0.032	-0.011	33.848	0.266	0.266	0.000	0.000	0.000	0.000
146	B	793	ALA	0	0.018	0.000	38.285	-0.054	-0.054	0.000	0.000	0.000	0.000
147	B	794	TYR	0	-0.008	-0.016	35.798	-0.154	-0.154	0.000	0.000	0.000	0.000
148	B	795	THR	0	-0.039	-0.023	41.732	0.114	0.114	0.000	0.000	0.000	0.000
149	B	796	ILE	0	-0.068	-0.027	41.117	-0.148	-0.148	0.000	0.000	0.000	0.000
150	B	797	ASP	-1	-0.827	-0.918	43.545	-6.692	-6.692	0.000	0.000	0.000	0.000
151	B	798	TRP	0	-0.075	-0.045	41.832	0.169	0.169	0.000	0.000	0.000	0.000
152	B	799	LEU	0	0.010	0.004	40.888	-0.199	-0.199	0.000	0.000	0.000	0.000
153	B	800	PRO	0	-0.049	-0.021	39.806	0.146	0.146	0.000	0.000	0.000	0.000
154	B	801	GLU	-1	-0.882	-0.947	42.717	-6.842	-6.842	0.000	0.000	0.000	0.000
155	B	802	GLY	0	-0.019	-0.015	42.028	-0.148	-0.148	0.000	0.000	0.000	0.000
156	B	803	TRP	0	-0.042	-0.016	36.402	-0.262	-0.262	0.000	0.000	0.000	0.000
157	B	804	PHE	0	-0.028	-0.018	35.834	0.230	0.230	0.000	0.000	0.000	0.000
158	B	805	ILE	0	-0.017	-0.002	38.360	-0.259	-0.259	0.000	0.000	0.000	0.000
159	B	806	GLU	-1	-0.793	-0.886	34.359	-8.910	-8.910	0.000	0.000	0.000	0.000
160	B	807	VAL	0	0.027	0.012	37.790	-0.142	-0.142	0.000	0.000	0.000	0.000
161	B	808	SER	0	0.006	-0.008	35.950	-0.016	-0.016	0.000	0.000	0.000	0.000
162	B	809	GLU	-1	-0.902	-0.945	38.588	-7.519	-7.519	0.000	0.000	0.000	0.000
163	B	810	VAL	0	-0.049	-0.007	34.499	-0.251	-0.251	0.000	0.000	0.000	0.000
164	B	811	ALA	0	0.013	-0.003	33.877	0.228	0.228	0.000	0.000	0.000	0.000
165	B	812	PRO	0	0.019	0.004	35.036	-0.121	-0.121	0.000	0.000	0.000	0.000
166	B	813	GLY	0	0.014	-0.005	31.770	-0.260	-0.260	0.000	0.000	0.000	0.000
167	B	814	CYS	0	-0.065	-0.032	28.261	0.057	0.057	0.000	0.000	0.000	0.000
168	B	815	GLY	0	0.010	0.007	31.054	0.086	0.086	0.000	0.000	0.000	0.000
169	B	816	GLN	0	0.013	0.013	34.393	0.471	0.471	0.000	0.000	0.000	0.000
170	B	817	PRO	0	0.007	-0.002	36.287	-0.136	-0.136	0.000	0.000	0.000	0.000
171	B	818	GLY	0	-0.009	0.013	37.477	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	819	GLY	0	0.018	-0.001	38.013	0.204	0.204	0.000	0.000	0.000	0.000
173	B	820	SER	0	-0.040	-0.024	38.262	0.114	0.114	0.000	0.000	0.000	0.000
174	B	821	ILE	0	0.056	0.042	39.634	-0.129	-0.129	0.000	0.000	0.000	0.000
175	B	822	GLN	0	-0.050	-0.029	32.518	-0.050	-0.050	0.000	0.000	0.000	0.000
176	B	823	VAL	0	0.020	0.003	36.819	0.112	0.112	0.000	0.000	0.000	0.000
177	B	824	ARG	1	0.787	0.861	29.221	9.436	9.436	0.000	0.000	0.000	0.000
178	B	825	ILE	0	0.021	0.015	34.261	0.231	0.231	0.000	0.000	0.000	0.000
179	B	826	PHE	0	-0.004	0.002	31.035	-0.416	-0.416	0.000	0.000	0.000	0.000
180	B	827	ASP	-1	-0.705	-0.842	33.485	-8.918	-8.918	0.000	0.000	0.000	0.000
181	B	828	HIS	0	0.039	0.010	36.098	-0.028	-0.028	0.000	0.000	0.000	0.000
182	B	829	GLN	0	-0.099	-0.048	33.318	0.336	0.336	0.000	0.000	0.000	0.000
183	B	830	ASN	0	-0.030	-0.012	32.235	-0.162	-0.162	0.000	0.000	0.000	0.000
184	B	831	GLU	-1	-0.947	-0.961	29.688	-10.398	-10.398	0.000	0.000	0.000	0.000
185	B	832	MET	0	-0.033	-0.003	28.155	0.163	0.163	0.000	0.000	0.000	0.000
186	B	833	ARG	1	0.764	0.845	29.286	8.881	8.881	0.000	0.000	0.000	0.000
187	B	834	LYS	1	0.869	0.954	26.185	11.285	11.285	0.000	0.000	0.000	0.000
188	B	835	VAL	0	0.080	0.028	30.011	0.243	0.243	0.000	0.000	0.000	0.000
189	B	836	GLU	-1	-0.759	-0.857	30.338	-9.726	-9.726	0.000	0.000	0.000	0.000
190	B	837	GLU	-1	-0.925	-0.948	30.352	-9.810	-9.810	0.000	0.000	0.000	0.000
191	B	838	LEU	0	0.013	-0.005	32.891	0.268	0.268	0.000	0.000	0.000	0.000
192	B	839	ILE	0	0.010	0.014	34.820	0.248	0.248	0.000	0.000	0.000	0.000
193	B	840	ARG	1	0.749	0.850	29.790	10.060	10.060	0.000	0.000	0.000	0.000
194	B	841	ARG	1	0.885	0.935	34.114	8.904	8.904	0.000	0.000	0.000	0.000
195	B	842	GLY	0	0.053	0.033	38.675	0.195	0.195	0.000	0.000	0.000	0.000
196	B	843	VAL	0	-0.065	-0.012	38.788	0.137	0.137	0.000	0.000	0.000	0.000
197	B	844	LEU	0	-0.024	-0.017	36.583	0.110	0.110	0.000	0.000	0.000	0.000
198	B	845	ARG	1	0.901	0.974	40.440	6.630	6.630	0.000	0.000	0.000	0.000
199	B	846	GLN	-1	-0.865	-0.950	37.493	-7.175	-7.175	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:648:SER)