FMO DATABASE

FMODB ID: 6Y1MZ

Calculation Name: 1OUV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OUV

Chain ID: A

ChEMBL ID:

UniProt ID: O25728

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3035068.847746
FMO2-HF: Nuclear repulsion	2931174.470376
FMO2-HF: Total energy	-103894.37737
FMO2-MP2: Total energy	-104189.60673

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(A:28:ASP)

Summations of interaction energy for fragment #1(A:28:ASP)

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.
-159.657	-150.589	2.19	-4.994	-6.263	0.029

Interaction energy analysis for fragmet #1(A:28:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.870 / q_NPA : -0.927

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	A	30	LYS	1	0.885	0.927	3.509	-40.400	-38.143	0.014	-1.095	-1.175	0.007
4	A	31	GLU	-1	-0.915	-0.956	2.405	44.600	46.685	0.814	-1.161	-1.738	-0.005
5	A	32	LEU	0	-0.015	-0.004	2.663	-17.437	-13.663	1.322	-2.356	-2.741	0.025
6	A	33	VAL	0	-0.008	-0.007	5.588	-7.215	-7.122	-0.001	-0.003	-0.088	0.000
7	A	34	GLY	0	-0.001	0.008	7.546	-4.062	-4.062	0.000	0.000	0.000	0.000
8	A	35	LEU	0	0.003	0.002	6.899	-3.940	-3.940	0.000	0.000	0.000	0.000
9	A	36	GLY	0	0.014	-0.001	9.717	-2.870	-2.870	0.000	0.000	0.000	0.000
10	A	37	ALA	0	-0.009	-0.013	11.555	-2.654	-2.654	0.000	0.000	0.000	0.000
11	A	38	LYS	1	0.884	0.952	12.770	-22.330	-22.330	0.000	0.000	0.000	0.000
12	A	39	SER	0	0.043	0.018	13.548	-1.330	-1.330	0.000	0.000	0.000	0.000
13	A	40	TYR	0	-0.053	-0.054	15.616	-1.473	-1.473	0.000	0.000	0.000	0.000
14	A	41	LYS	1	0.907	0.949	17.475	-17.643	-17.643	0.000	0.000	0.000	0.000
15	A	42	GLU	-1	-0.910	-0.952	18.091	16.954	16.954	0.000	0.000	0.000	0.000
16	A	43	LYS	1	0.871	0.934	20.441	-14.106	-14.106	0.000	0.000	0.000	0.000
17	A	44	ASP	-1	-0.815	-0.883	17.672	17.698	17.698	0.000	0.000	0.000	0.000
18	A	45	PHE	0	-0.004	-0.038	17.232	1.157	1.157	0.000	0.000	0.000	0.000
19	A	46	THR	0	0.021	0.014	17.182	0.651	0.651	0.000	0.000	0.000	0.000
20	A	47	GLN	0	0.001	0.010	11.089	-0.246	-0.246	0.000	0.000	0.000	0.000
21	A	48	ALA	0	0.003	-0.006	12.694	2.174	2.174	0.000	0.000	0.000	0.000
22	A	49	LYS	1	0.859	0.912	12.704	-16.869	-16.869	0.000	0.000	0.000	0.000
23	A	50	LYS	1	0.940	0.982	11.523	-19.495	-19.495	0.000	0.000	0.000	0.000
24	A	51	TYR	0	0.008	0.011	7.352	1.377	1.377	0.000	0.000	0.000	0.000
25	A	52	PHE	0	0.020	-0.006	8.059	3.286	3.286	0.000	0.000	0.000	0.000
26	A	53	GLU	-1	-0.886	-0.922	10.405	21.791	21.791	0.000	0.000	0.000	0.000
27	A	54	LYS	1	0.996	1.004	5.779	-38.761	-38.761	0.000	0.000	0.000	0.000
28	A	55	ALA	0	0.018	0.016	5.974	3.131	3.131	0.000	0.000	0.000	0.000
29	A	56	CYS	0	-0.116	-0.054	6.939	-3.060	-3.060	0.000	0.000	0.000	0.000
30	A	57	ASP	-1	-0.894	-0.949	8.781	25.265	25.265	0.000	0.000	0.000	0.000
31	A	58	LEU	0	-0.081	-0.035	3.567	-1.691	-0.832	0.041	-0.379	-0.521	0.002
32	A	59	LYS	1	0.909	0.949	7.657	-24.168	-24.168	0.000	0.000	0.000	0.000
33	A	60	GLU	-1	-0.736	-0.828	7.234	27.985	27.985	0.000	0.000	0.000	0.000
34	A	61	ASN	0	-0.007	-0.020	9.647	-0.179	-0.179	0.000	0.000	0.000	0.000
35	A	62	SER	0	-0.039	-0.041	10.955	-1.513	-1.513	0.000	0.000	0.000	0.000
36	A	63	GLY	0	0.057	0.022	10.451	-0.835	-0.835	0.000	0.000	0.000	0.000
37	A	65	PHE	0	0.026	0.005	14.058	-1.360	-1.360	0.000	0.000	0.000	0.000
38	A	66	ASN	0	0.005	-0.004	13.190	-2.420	-2.420	0.000	0.000	0.000	0.000
39	A	67	LEU	0	0.008	0.018	13.433	-0.980	-0.980	0.000	0.000	0.000	0.000
40	A	68	GLY	0	0.001	-0.012	15.888	-1.068	-1.068	0.000	0.000	0.000	0.000
41	A	69	VAL	0	0.001	0.004	18.897	-1.032	-1.032	0.000	0.000	0.000	0.000
42	A	70	LEU	0	-0.003	0.013	16.084	-0.797	-0.797	0.000	0.000	0.000	0.000
43	A	71	TYR	0	0.014	0.007	17.934	-1.128	-1.128	0.000	0.000	0.000	0.000
44	A	72	TYR	0	-0.013	-0.021	22.136	-0.843	-0.843	0.000	0.000	0.000	0.000
45	A	73	GLN	0	-0.012	-0.021	23.535	-1.082	-1.082	0.000	0.000	0.000	0.000
46	A	74	GLY	0	-0.042	-0.008	24.084	-0.448	-0.448	0.000	0.000	0.000	0.000
47	A	75	GLN	0	-0.002	0.037	21.499	0.235	0.235	0.000	0.000	0.000	0.000
48	A	76	GLY	0	0.044	0.006	19.621	0.800	0.800	0.000	0.000	0.000	0.000
49	A	77	VAL	0	-0.067	-0.038	20.291	0.422	0.422	0.000	0.000	0.000	0.000
50	A	78	GLU	-1	-0.887	-0.929	22.268	11.123	11.123	0.000	0.000	0.000	0.000
51	A	79	LYS	1	0.958	0.975	24.762	-10.679	-10.679	0.000	0.000	0.000	0.000
52	A	80	ASN	0	-0.018	-0.009	25.005	-0.320	-0.320	0.000	0.000	0.000	0.000
53	A	81	LEU	0	0.052	0.023	25.129	0.508	0.508	0.000	0.000	0.000	0.000
54	A	82	LYS	1	1.012	1.027	26.467	-10.758	-10.758	0.000	0.000	0.000	0.000
55	A	83	LYS	1	0.908	0.950	22.087	-12.833	-12.833	0.000	0.000	0.000	0.000
56	A	84	ALA	0	0.037	0.043	21.655	0.650	0.650	0.000	0.000	0.000	0.000
57	A	85	ALA	0	0.043	0.027	21.921	0.472	0.472	0.000	0.000	0.000	0.000
58	A	86	SER	0	-0.091	-0.051	21.501	0.368	0.368	0.000	0.000	0.000	0.000
59	A	87	PHE	0	0.044	0.005	15.620	0.484	0.484	0.000	0.000	0.000	0.000
60	A	88	TYR	0	0.013	0.007	18.378	0.792	0.792	0.000	0.000	0.000	0.000
61	A	89	ALA	0	-0.014	-0.010	20.770	0.122	0.122	0.000	0.000	0.000	0.000
62	A	90	LYS	1	0.984	1.003	16.102	-18.347	-18.347	0.000	0.000	0.000	0.000
63	A	91	ALA	0	0.012	0.010	16.500	0.578	0.578	0.000	0.000	0.000	0.000
64	A	92	CYS	0	-0.132	-0.044	17.502	-0.479	-0.479	0.000	0.000	0.000	0.000
65	A	93	ASP	-1	-0.910	-0.962	19.187	14.325	14.325	0.000	0.000	0.000	0.000
66	A	94	LEU	0	-0.096	-0.032	13.050	0.086	0.086	0.000	0.000	0.000	0.000
67	A	95	ASN	0	-0.016	-0.022	15.778	0.062	0.062	0.000	0.000	0.000	0.000
68	A	96	TYR	0	0.021	0.020	15.227	0.182	0.182	0.000	0.000	0.000	0.000
69	A	97	SER	0	0.038	0.010	18.014	-0.364	-0.364	0.000	0.000	0.000	0.000
70	A	98	ASN	0	0.048	0.018	20.449	-0.752	-0.752	0.000	0.000	0.000	0.000
71	A	99	GLY	0	0.025	0.001	20.582	-0.293	-0.293	0.000	0.000	0.000	0.000
72	A	101	HIS	0	0.071	0.033	24.212	-0.118	-0.118	0.000	0.000	0.000	0.000
73	A	102	LEU	0	-0.002	0.013	23.014	-0.491	-0.491	0.000	0.000	0.000	0.000
74	A	103	LEU	0	-0.021	0.001	24.221	-0.388	-0.388	0.000	0.000	0.000	0.000
75	A	104	GLY	0	0.032	0.011	26.689	-0.437	-0.437	0.000	0.000	0.000	0.000
76	A	105	ASN	0	0.066	0.066	29.400	-0.668	-0.668	0.000	0.000	0.000	0.000
77	A	106	LEU	0	-0.076	-0.024	26.277	-0.298	-0.298	0.000	0.000	0.000	0.000
78	A	107	TYR	0	0.005	-0.006	28.321	-0.398	-0.398	0.000	0.000	0.000	0.000
79	A	108	TYR	0	0.006	0.010	32.517	-0.379	-0.379	0.000	0.000	0.000	0.000
80	A	109	SER	0	0.011	-0.005	34.198	-0.381	-0.381	0.000	0.000	0.000	0.000
81	A	110	GLY	0	-0.017	0.004	34.382	-0.224	-0.224	0.000	0.000	0.000	0.000
82	A	111	GLN	0	0.006	0.021	30.700	-0.251	-0.251	0.000	0.000	0.000	0.000
83	A	112	GLY	0	-0.033	-0.030	29.338	0.364	0.364	0.000	0.000	0.000	0.000
84	A	113	VAL	0	-0.046	-0.034	28.678	0.147	0.147	0.000	0.000	0.000	0.000
85	A	114	SER	0	0.006	-0.002	31.474	-0.171	-0.171	0.000	0.000	0.000	0.000
86	A	115	GLN	0	0.001	-0.016	34.409	0.102	0.102	0.000	0.000	0.000	0.000
87	A	116	ASN	0	-0.023	-0.006	34.398	-0.142	-0.142	0.000	0.000	0.000	0.000
88	A	117	THR	0	0.102	0.040	35.240	0.304	0.304	0.000	0.000	0.000	0.000
89	A	118	ASN	0	0.022	0.021	35.860	0.119	0.119	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.939	0.967	30.821	-10.011	-10.011	0.000	0.000	0.000	0.000
91	A	120	ALA	0	0.016	0.023	31.649	0.339	0.339	0.000	0.000	0.000	0.000
92	A	121	LEU	0	0.019	0.002	32.092	0.227	0.227	0.000	0.000	0.000	0.000
93	A	122	GLN	0	-0.024	0.007	28.578	-0.128	-0.128	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.022	-0.033	25.623	0.162	0.162	0.000	0.000	0.000	0.000
95	A	124	TYR	0	0.018	-0.040	27.784	0.248	0.248	0.000	0.000	0.000	0.000
96	A	125	SER	0	0.019	0.007	29.421	0.006	0.006	0.000	0.000	0.000	0.000
97	A	126	LYS	1	0.933	0.987	21.795	-13.670	-13.670	0.000	0.000	0.000	0.000
98	A	127	ALA	0	-0.015	-0.016	24.831	0.350	0.350	0.000	0.000	0.000	0.000
99	A	128	CYS	0	-0.106	-0.039	25.830	-0.144	-0.144	0.000	0.000	0.000	0.000
100	A	129	ASP	-1	-0.880	-0.941	26.917	10.483	10.483	0.000	0.000	0.000	0.000
101	A	130	LEU	0	-0.163	-0.084	21.010	0.201	0.201	0.000	0.000	0.000	0.000
102	A	131	LYS	1	0.916	0.950	23.104	-10.770	-10.770	0.000	0.000	0.000	0.000
103	A	132	TYR	0	-0.005	0.007	23.758	0.246	0.246	0.000	0.000	0.000	0.000
104	A	133	ALA	0	0.056	0.015	25.702	-0.285	-0.285	0.000	0.000	0.000	0.000
105	A	134	GLU	-1	-0.817	-0.925	28.147	9.784	9.784	0.000	0.000	0.000	0.000
106	A	135	GLY	0	-0.039	-0.018	28.679	-0.219	-0.219	0.000	0.000	0.000	0.000
107	A	137	ALA	0	0.097	0.048	32.327	-0.351	-0.351	0.000	0.000	0.000	0.000
108	A	138	SER	0	-0.009	-0.002	32.619	-0.241	-0.241	0.000	0.000	0.000	0.000
109	A	139	LEU	0	-0.030	-0.012	32.646	-0.245	-0.245	0.000	0.000	0.000	0.000
110	A	140	GLY	0	0.002	0.002	35.800	-0.271	-0.271	0.000	0.000	0.000	0.000
111	A	141	GLY	0	0.059	0.014	37.694	-0.273	-0.273	0.000	0.000	0.000	0.000
112	A	142	ILE	0	-0.022	-0.002	36.168	-0.212	-0.212	0.000	0.000	0.000	0.000
113	A	143	TYR	0	-0.012	-0.021	37.972	-0.259	-0.259	0.000	0.000	0.000	0.000
114	A	144	HIS	0	-0.036	-0.003	41.913	-0.326	-0.326	0.000	0.000	0.000	0.000
115	A	145	ASP	-1	-0.926	-0.972	42.648	7.251	7.251	0.000	0.000	0.000	0.000
116	A	146	GLY	0	-0.068	-0.029	44.143	-0.169	-0.169	0.000	0.000	0.000	0.000
117	A	147	LYS	1	0.939	0.975	43.733	-7.349	-7.349	0.000	0.000	0.000	0.000
118	A	148	VAL	0	0.004	0.005	39.749	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	149	VAL	0	-0.024	-0.012	40.917	0.077	0.077	0.000	0.000	0.000	0.000
120	A	150	THR	0	0.001	0.012	43.956	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	151	ARG	1	0.967	0.978	45.580	-6.291	-6.291	0.000	0.000	0.000	0.000
122	A	152	ASP	-1	-0.876	-0.934	43.955	6.960	6.960	0.000	0.000	0.000	0.000
123	A	153	PHE	0	0.045	-0.001	44.305	0.107	0.107	0.000	0.000	0.000	0.000
124	A	154	LYS	1	0.955	0.990	44.504	-6.768	-6.768	0.000	0.000	0.000	0.000
125	A	155	LYS	1	0.975	0.990	40.454	-7.569	-7.569	0.000	0.000	0.000	0.000
126	A	156	ALA	0	-0.035	-0.008	40.100	0.209	0.209	0.000	0.000	0.000	0.000
127	A	157	VAL	0	0.037	0.022	40.420	0.154	0.154	0.000	0.000	0.000	0.000
128	A	158	GLU	-1	-0.948	-0.954	38.884	7.807	7.807	0.000	0.000	0.000	0.000
129	A	159	TYR	0	-0.013	-0.022	33.907	0.159	0.159	0.000	0.000	0.000	0.000
130	A	160	PHE	0	0.066	0.021	35.536	0.252	0.252	0.000	0.000	0.000	0.000
131	A	161	THR	0	-0.060	-0.033	37.139	0.008	0.008	0.000	0.000	0.000	0.000
132	A	162	LYS	1	0.948	0.979	32.567	-9.031	-9.031	0.000	0.000	0.000	0.000
133	A	163	ALA	0	0.021	0.006	32.336	0.255	0.255	0.000	0.000	0.000	0.000
134	A	164	CYS	0	-0.095	-0.027	32.914	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	165	ASP	-1	-0.932	-0.981	33.317	8.630	8.630	0.000	0.000	0.000	0.000
136	A	166	LEU	0	-0.132	-0.058	27.902	0.250	0.250	0.000	0.000	0.000	0.000
137	A	167	ASN	0	-0.040	-0.032	29.584	0.033	0.033	0.000	0.000	0.000	0.000
138	A	168	ASP	-1	-0.852	-0.923	31.934	9.511	9.511	0.000	0.000	0.000	0.000
139	A	169	GLY	0	0.010	-0.014	32.989	-0.273	-0.273	0.000	0.000	0.000	0.000
140	A	170	ASP	-1	-0.839	-0.925	35.949	7.891	7.891	0.000	0.000	0.000	0.000
141	A	171	GLY	0	0.025	0.009	36.164	-0.231	-0.231	0.000	0.000	0.000	0.000
142	A	173	THR	0	0.035	-0.014	39.094	-0.277	-0.277	0.000	0.000	0.000	0.000
143	A	174	ILE	0	-0.005	0.018	39.506	-0.266	-0.266	0.000	0.000	0.000	0.000
144	A	175	LEU	0	-0.002	0.026	39.537	-0.216	-0.216	0.000	0.000	0.000	0.000
145	A	176	GLY	0	0.021	-0.005	42.395	-0.177	-0.177	0.000	0.000	0.000	0.000
146	A	177	SER	0	-0.073	-0.062	44.908	-0.188	-0.188	0.000	0.000	0.000	0.000
147	A	178	LEU	0	-0.027	-0.013	43.145	-0.179	-0.179	0.000	0.000	0.000	0.000
148	A	179	TYR	0	-0.003	-0.003	42.493	-0.201	-0.201	0.000	0.000	0.000	0.000
149	A	180	ASP	-1	-0.933	-0.960	48.068	5.894	5.894	0.000	0.000	0.000	0.000
150	A	181	ALA	0	-0.021	-0.026	50.338	-0.163	-0.163	0.000	0.000	0.000	0.000
151	A	182	GLY	0	-0.016	-0.005	50.637	-0.119	-0.119	0.000	0.000	0.000	0.000
152	A	183	ARG	1	0.893	0.964	48.899	-6.263	-6.263	0.000	0.000	0.000	0.000
153	A	184	GLY	0	0.016	-0.003	46.896	0.138	0.138	0.000	0.000	0.000	0.000
154	A	185	THR	0	-0.030	-0.034	46.268	0.132	0.132	0.000	0.000	0.000	0.000
155	A	186	PRO	0	-0.004	0.002	48.392	-0.081	-0.081	0.000	0.000	0.000	0.000
156	A	187	LYS	1	0.964	0.991	50.383	-5.695	-5.695	0.000	0.000	0.000	0.000
157	A	188	ASP	-1	-0.893	-0.939	49.305	6.160	6.160	0.000	0.000	0.000	0.000
158	A	189	LEU	0	0.061	0.012	49.803	0.111	0.111	0.000	0.000	0.000	0.000
159	A	190	LYS	1	0.994	1.010	48.581	-6.212	-6.212	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.908	0.955	45.799	-6.562	-6.562	0.000	0.000	0.000	0.000
161	A	192	ALA	0	0.012	0.014	45.390	0.170	0.170	0.000	0.000	0.000	0.000
162	A	193	LEU	0	0.030	0.009	46.032	0.133	0.133	0.000	0.000	0.000	0.000
163	A	194	ALA	0	0.007	0.011	43.516	0.105	0.105	0.000	0.000	0.000	0.000
164	A	195	SER	0	-0.031	-0.011	41.480	0.216	0.216	0.000	0.000	0.000	0.000
165	A	196	TYR	0	0.011	-0.005	41.438	0.132	0.132	0.000	0.000	0.000	0.000
166	A	197	ASP	-1	-0.840	-0.941	42.792	6.962	6.962	0.000	0.000	0.000	0.000
167	A	198	LYS	1	0.925	0.982	34.232	-8.591	-8.591	0.000	0.000	0.000	0.000
168	A	199	ALA	0	0.024	0.008	38.258	0.224	0.224	0.000	0.000	0.000	0.000
169	A	200	CYS	0	-0.124	-0.043	38.960	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	201	ASP	-1	-0.953	-0.983	37.640	7.792	7.792	0.000	0.000	0.000	0.000
171	A	202	LEU	0	-0.143	-0.057	33.114	0.209	0.209	0.000	0.000	0.000	0.000
172	A	203	LYS	1	0.893	0.938	35.357	-8.220	-8.220	0.000	0.000	0.000	0.000
173	A	204	ASP	-1	-0.744	-0.853	37.818	7.862	7.862	0.000	0.000	0.000	0.000
174	A	205	SER	0	0.024	0.003	39.499	-0.248	-0.248	0.000	0.000	0.000	0.000
175	A	206	PRO	0	-0.001	-0.003	41.829	-0.231	-0.231	0.000	0.000	0.000	0.000
176	A	207	GLY	0	0.092	0.052	42.771	-0.188	-0.188	0.000	0.000	0.000	0.000
177	A	209	PHE	0	0.003	-0.001	45.289	-0.194	-0.194	0.000	0.000	0.000	0.000
178	A	210	ASN	0	-0.032	-0.019	46.546	-0.282	-0.282	0.000	0.000	0.000	0.000
179	A	211	ALA	0	0.050	0.033	46.180	-0.134	-0.134	0.000	0.000	0.000	0.000
180	A	212	GLY	0	0.005	-0.016	48.299	-0.119	-0.119	0.000	0.000	0.000	0.000
181	A	213	ASN	0	0.030	0.037	50.822	-0.210	-0.210	0.000	0.000	0.000	0.000
182	A	214	MET	0	0.014	0.031	50.431	-0.061	-0.061	0.000	0.000	0.000	0.000
183	A	215	TYR	0	0.012	0.010	48.011	-0.171	-0.171	0.000	0.000	0.000	0.000
184	A	216	HIS	1	0.767	0.874	53.595	-5.543	-5.543	0.000	0.000	0.000	0.000
185	A	217	HIS	0	-0.020	-0.026	56.238	-0.104	-0.104	0.000	0.000	0.000	0.000
186	A	218	GLY	0	-0.056	-0.014	56.659	-0.089	-0.089	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.919	-0.962	54.541	5.605	5.605	0.000	0.000	0.000	0.000
188	A	220	GLY	0	-0.003	-0.008	52.074	0.113	0.113	0.000	0.000	0.000	0.000
189	A	221	ALA	0	-0.014	-0.027	51.928	0.088	0.088	0.000	0.000	0.000	0.000
190	A	222	THR	0	0.011	0.017	54.020	-0.067	-0.067	0.000	0.000	0.000	0.000
191	A	223	LYS	1	0.940	0.974	56.002	-5.131	-5.131	0.000	0.000	0.000	0.000
192	A	224	ASN	0	0.007	0.018	54.353	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	225	PHE	0	0.093	0.035	54.997	0.101	0.101	0.000	0.000	0.000	0.000
194	A	226	LYS	1	1.003	1.007	51.994	-5.903	-5.903	0.000	0.000	0.000	0.000
195	A	227	GLU	-1	-0.914	-0.963	49.667	6.362	6.362	0.000	0.000	0.000	0.000
196	A	228	ALA	0	-0.003	0.000	50.563	0.118	0.118	0.000	0.000	0.000	0.000
197	A	229	LEU	0	-0.023	-0.006	51.799	0.061	0.061	0.000	0.000	0.000	0.000
198	A	230	ALA	0	0.015	0.022	47.806	0.070	0.070	0.000	0.000	0.000	0.000
199	A	231	ARG	1	0.897	0.988	45.518	-6.546	-6.546	0.000	0.000	0.000	0.000
200	A	232	TYR	0	0.025	-0.048	47.531	0.071	0.071	0.000	0.000	0.000	0.000
201	A	233	SER	0	-0.055	-0.024	48.516	0.077	0.077	0.000	0.000	0.000	0.000
202	A	234	LYS	1	0.951	0.972	40.173	-7.464	-7.464	0.000	0.000	0.000	0.000
203	A	235	ALA	0	0.024	0.004	44.498	0.130	0.130	0.000	0.000	0.000	0.000
204	A	236	CYS	0	-0.082	-0.033	45.925	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	237	GLU	-1	-0.937	-0.984	44.061	6.834	6.834	0.000	0.000	0.000	0.000
206	A	238	LEU	0	-0.112	-0.035	39.675	0.134	0.134	0.000	0.000	0.000	0.000
207	A	239	GLU	-1	-0.915	-0.965	42.951	7.140	7.140	0.000	0.000	0.000	0.000
208	A	240	ASN	0	-0.006	-0.003	45.432	-0.227	-0.227	0.000	0.000	0.000	0.000
209	A	241	GLY	0	0.058	0.010	47.128	-0.125	-0.125	0.000	0.000	0.000	0.000
210	A	242	GLY	0	-0.020	-0.017	50.658	-0.128	-0.128	0.000	0.000	0.000	0.000
211	A	243	GLY	0	0.034	0.016	49.551	-0.094	-0.094	0.000	0.000	0.000	0.000
212	A	245	PHE	0	0.010	0.002	52.446	-0.130	-0.130	0.000	0.000	0.000	0.000
213	A	246	ASN	0	-0.004	-0.001	53.870	-0.147	-0.147	0.000	0.000	0.000	0.000
214	A	247	LEU	0	-0.004	0.005	51.620	-0.077	-0.077	0.000	0.000	0.000	0.000
215	A	248	GLY	0	0.037	0.014	54.951	-0.072	-0.072	0.000	0.000	0.000	0.000
216	A	249	ALA	0	-0.013	-0.014	57.865	-0.109	-0.109	0.000	0.000	0.000	0.000
217	A	250	MET	0	-0.017	0.026	54.851	-0.103	-0.103	0.000	0.000	0.000	0.000
218	A	251	GLN	0	-0.045	-0.021	56.278	-0.084	-0.084	0.000	0.000	0.000	0.000
219	A	252	TYR	0	-0.009	-0.002	60.420	-0.087	-0.087	0.000	0.000	0.000	0.000
220	A	253	ASN	0	0.003	-0.004	62.840	-0.139	-0.139	0.000	0.000	0.000	0.000
221	A	254	GLY	0	-0.075	-0.050	62.799	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	255	GLU	-1	-0.881	-0.921	60.519	5.185	5.185	0.000	0.000	0.000	0.000
223	A	256	GLY	0	-0.009	-0.033	57.759	0.015	0.015	0.000	0.000	0.000	0.000
224	A	257	VAL	0	-0.022	-0.009	56.860	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	258	THR	0	0.029	0.015	59.524	-0.036	-0.036	0.000	0.000	0.000	0.000
226	A	259	ARG	1	1.032	0.998	63.009	-4.820	-4.820	0.000	0.000	0.000	0.000
227	A	260	ASN	0	-0.104	-0.051	60.852	-0.020	-0.020	0.000	0.000	0.000	0.000
228	A	261	GLU	-1	-0.832	-0.906	62.673	4.792	4.792	0.000	0.000	0.000	0.000
229	A	262	LYS	1	0.933	0.955	62.316	-4.949	-4.949	0.000	0.000	0.000	0.000
230	A	263	GLN	0	0.039	0.027	54.809	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	264	ALA	0	0.051	0.038	57.929	0.088	0.088	0.000	0.000	0.000	0.000
232	A	265	ILE	0	-0.020	-0.015	59.051	0.065	0.065	0.000	0.000	0.000	0.000
233	A	266	GLU	-1	-0.940	-0.975	55.200	5.792	5.792	0.000	0.000	0.000	0.000
234	A	267	ASN	0	0.017	0.001	53.828	0.158	0.158	0.000	0.000	0.000	0.000
235	A	268	PHE	0	0.018	0.017	55.077	0.086	0.086	0.000	0.000	0.000	0.000
236	A	269	LYS	1	0.924	0.965	56.724	-5.397	-5.397	0.000	0.000	0.000	0.000
237	A	270	LYS	1	0.961	0.990	47.130	-6.618	-6.618	0.000	0.000	0.000	0.000
238	A	271	GLY	0	0.077	0.036	52.415	0.096	0.096	0.000	0.000	0.000	0.000
239	A	272	CYS	0	-0.117	-0.034	53.595	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	273	LYS	1	0.917	0.954	50.358	-6.162	-6.162	0.000	0.000	0.000	0.000
241	A	274	LEU	0	-0.051	-0.024	48.061	0.032	0.032	0.000	0.000	0.000	0.000
242	A	275	GLY	0	0.040	0.036	50.305	0.096	0.096	0.000	0.000	0.000	0.000
243	A	276	ALA	0	-0.047	-0.027	52.974	-0.073	-0.073	0.000	0.000	0.000	0.000
244	A	277	LYS	1	0.978	0.979	54.982	-5.300	-5.300	0.000	0.000	0.000	0.000
245	A	278	GLY	0	0.024	0.012	58.378	-0.079	-0.079	0.000	0.000	0.000	0.000
246	A	279	ALA	0	0.030	0.003	57.114	-0.085	-0.085	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.878	-0.966	60.506	5.095	5.095	0.000	0.000	0.000	0.000
248	A	282	ILE	0	0.040	0.023	61.594	-0.087	-0.087	0.000	0.000	0.000	0.000
249	A	283	LEU	0	-0.011	0.003	60.624	-0.064	-0.064	0.000	0.000	0.000	0.000
250	A	284	LYS	1	0.825	0.911	63.662	-5.098	-5.098	0.000	0.000	0.000	0.000
251	A	285	GLN	0	-0.012	-0.002	66.537	-0.086	-0.086	0.000	0.000	0.000	0.000
252	A	286	LEU	0	0.005	0.025	63.983	-0.050	-0.050	0.000	0.000	0.000	0.000
253	A	287	LYS	1	0.895	0.952	66.470	-4.780	-4.780	0.000	0.000	0.000	0.000
254	A	288	ILE	0	0.037	0.020	68.904	-0.063	-0.063	0.000	0.000	0.000	0.000
255	A	289	LYS	1	0.947	0.974	67.275	-4.703	-4.703	0.000	0.000	0.000	0.000
256	A	290	VAL	0	0.057	0.027	71.966	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	291	HIS	0	-0.079	-0.039	72.252	0.067	0.067	0.000	0.000	0.000	0.000
258	A	292	HIS	0	0.050	0.034	74.481	-0.041	-0.041	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASP)