FMO DATABASE

FMODB ID: VQ7R1

Calculation Name: 3OBW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3OBW

Chain ID: A

ChEMBL ID:

UniProt ID: P96026

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	324
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4668927.774344
FMO2-HF: Nuclear repulsion	4540491.92878
FMO2-HF: Total energy	-128435.845564
FMO2-MP2: Total energy	-128816.469841

3D Structure Molmil

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:7:ASP)

Summations of interaction energy for fragment #1(A:7: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.
-51.834	-47.11	28.178	-17.011	-15.891	0.182

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.840 / q_NPA : -0.919

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	9	LYS	1	0.880	0.942	3.797	-37.866	-36.097	-0.024	-0.901	-0.843	0.001
4	A	10	ARG	1	1.025	1.012	6.461	-23.624	-23.624	0.000	0.000	0.000	0.000
5	A	11	GLN	0	-0.020	0.002	8.773	-1.503	-1.503	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.016	0.013	11.825	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.002	0.001	13.654	-0.505	-0.505	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.819	0.904	17.404	-13.729	-13.729	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.013	-0.012	19.681	-0.428	-0.428	0.000	0.000	0.000	0.000
10	A	16	HIS	0	-0.018	-0.005	23.109	-0.066	-0.066	0.000	0.000	0.000	0.000
11	A	17	ILE	0	-0.026	-0.010	25.463	-0.211	-0.211	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.902	-0.942	28.657	9.366	9.366	0.000	0.000	0.000	0.000
13	A	19	SER	0	-0.062	-0.054	31.949	-0.428	-0.428	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.836	-0.931	32.381	8.720	8.720	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.887	-0.949	32.984	8.978	8.978	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.824	-0.887	28.497	10.618	10.618	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.030	-0.024	28.038	0.489	0.489	0.000	0.000	0.000	0.000
18	A	24	TRP	0	-0.017	-0.009	28.745	0.456	0.456	0.000	0.000	0.000	0.000
19	A	25	LEU	0	-0.007	0.002	25.893	0.207	0.207	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.012	-0.011	23.075	0.430	0.430	0.000	0.000	0.000	0.000
21	A	27	HIS	0	-0.032	0.001	24.487	0.714	0.714	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.049	-0.011	26.861	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	29	ILE	0	-0.037	-0.018	22.142	0.147	0.147	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.048	-0.011	19.440	0.829	0.829	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.862	-0.923	19.477	13.657	13.657	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.853	0.909	19.474	-12.287	-12.287	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.855	-0.917	14.705	17.226	17.226	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.733	-0.829	14.233	18.335	18.335	0.000	0.000	0.000	0.000
29	A	35	LYS	1	0.775	0.878	10.111	-25.804	-25.804	0.000	0.000	0.000	0.000
30	A	36	VAL	0	-0.024	-0.009	14.373	-0.310	-0.310	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.004	0.002	13.649	0.509	0.509	0.000	0.000	0.000	0.000
32	A	38	ALA	0	0.065	0.028	16.554	-0.807	-0.807	0.000	0.000	0.000	0.000
33	A	39	LYS	1	0.978	1.001	19.750	-13.096	-13.096	0.000	0.000	0.000	0.000
34	A	40	THR	0	0.042	0.022	21.529	-0.425	-0.425	0.000	0.000	0.000	0.000
35	A	41	THR	0	-0.023	-0.016	24.025	-0.209	-0.209	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.871	0.919	22.780	-13.306	-13.306	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.824	-0.915	25.616	9.921	9.921	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.007	0.016	24.794	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	45	GLY	0	0.039	0.019	27.458	-0.218	-0.218	0.000	0.000	0.000	0.000
40	A	46	LEU	0	-0.006	-0.018	30.099	-0.076	-0.076	0.000	0.000	0.000	0.000
41	A	47	GLY	0	-0.018	0.007	32.665	-0.263	-0.263	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.788	0.869	34.534	-8.376	-8.376	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.791	-0.901	34.613	8.468	8.468	0.000	0.000	0.000	0.000
44	A	50	SER	0	-0.061	0.000	32.090	0.078	0.078	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.983	0.985	30.250	-10.161	-10.161	0.000	0.000	0.000	0.000
46	A	52	ARG	1	0.839	0.926	29.289	-9.797	-9.797	0.000	0.000	0.000	0.000
47	A	53	ILE	0	0.004	-0.006	24.998	-0.303	-0.303	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.007	-0.002	25.358	0.400	0.400	0.000	0.000	0.000	0.000
49	A	55	MET	0	-0.054	-0.015	20.394	0.384	0.384	0.000	0.000	0.000	0.000
50	A	56	THR	0	0.039	0.006	17.288	-0.847	-0.847	0.000	0.000	0.000	0.000
51	A	57	ILE	0	-0.004	0.008	15.888	0.510	0.510	0.000	0.000	0.000	0.000
52	A	58	ILE	0	0.026	0.029	10.123	-0.418	-0.418	0.000	0.000	0.000	0.000
53	A	59	LEU	0	-0.056	-0.027	14.222	0.186	0.186	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.833	0.919	13.833	-17.199	-17.199	0.000	0.000	0.000	0.000
55	A	61	VAL	0	-0.038	-0.040	15.681	-0.866	-0.866	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.883	-0.923	18.837	13.211	13.211	0.000	0.000	0.000	0.000
57	A	63	TYR	0	-0.070	-0.074	21.605	-0.190	-0.190	0.000	0.000	0.000	0.000
58	A	64	THR	0	0.031	0.002	23.689	0.223	0.223	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.824	-0.886	26.166	9.971	9.971	0.000	0.000	0.000	0.000
60	A	66	PHE	0	0.058	0.048	29.890	0.226	0.226	0.000	0.000	0.000	0.000
61	A	67	GLN	0	-0.075	-0.051	32.193	-0.072	-0.072	0.000	0.000	0.000	0.000
62	A	68	GLU	-1	-0.831	-0.939	34.918	8.413	8.413	0.000	0.000	0.000	0.000
63	A	69	PHE	0	-0.052	-0.025	38.064	-0.111	-0.111	0.000	0.000	0.000	0.000
64	A	70	THR	0	-0.105	-0.058	36.020	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	71	ASN	0	-0.016	-0.011	35.847	0.222	0.222	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.904	0.969	31.467	-9.619	-9.619	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.005	0.017	25.873	-0.113	-0.113	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.845	0.918	27.714	-9.943	-9.943	0.000	0.000	0.000	0.000
69	A	75	ILE	0	0.030	0.014	21.128	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	76	HIS	1	0.797	0.899	23.932	-11.329	-11.329	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.091	0.036	20.141	0.263	0.263	0.000	0.000	0.000	0.000
72	A	78	ILE	0	-0.030	-0.021	16.680	-0.657	-0.657	0.000	0.000	0.000	0.000
73	A	79	ILE	0	-0.074	-0.034	15.669	0.701	0.701	0.000	0.000	0.000	0.000
74	A	80	GLU	-1	-0.813	-0.908	10.196	26.904	26.904	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.774	-0.880	10.487	28.866	28.866	0.000	0.000	0.000	0.000
76	A	82	ALA	0	0.017	-0.004	12.672	-1.585	-1.585	0.000	0.000	0.000	0.000
77	A	83	PRO	0	0.035	0.022	14.729	0.706	0.706	0.000	0.000	0.000	0.000
78	A	84	GLU	-1	-0.750	-0.847	14.912	16.286	16.286	0.000	0.000	0.000	0.000
79	A	85	ARG	1	0.783	0.897	16.629	-16.486	-16.486	0.000	0.000	0.000	0.000
80	A	86	PHE	0	-0.048	-0.037	19.554	-0.986	-0.986	0.000	0.000	0.000	0.000
81	A	87	GLY	0	0.003	0.000	18.560	-0.402	-0.402	0.000	0.000	0.000	0.000
82	A	88	ILE	0	-0.022	-0.016	18.514	-0.569	-0.569	0.000	0.000	0.000	0.000
83	A	89	LYS	1	0.936	0.976	14.397	-17.058	-17.058	0.000	0.000	0.000	0.000
84	A	90	GLY	0	-0.015	-0.011	16.080	-0.767	-0.767	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.033	-0.006	17.618	-0.866	-0.866	0.000	0.000	0.000	0.000
86	A	92	HIS	0	0.065	0.035	19.976	0.551	0.551	0.000	0.000	0.000	0.000
87	A	93	HIS	0	-0.015	-0.006	21.240	-0.323	-0.323	0.000	0.000	0.000	0.000
88	A	94	THR	0	-0.048	-0.021	23.192	-0.081	-0.081	0.000	0.000	0.000	0.000
89	A	95	ILE	0	0.000	0.008	19.798	-0.190	-0.190	0.000	0.000	0.000	0.000
90	A	96	ASN	0	-0.071	-0.042	24.427	-0.578	-0.578	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.053	0.045	24.396	0.124	0.124	0.000	0.000	0.000	0.000
92	A	98	ASP	-1	-0.841	-0.947	27.505	9.689	9.689	0.000	0.000	0.000	0.000
93	A	99	ILE	0	0.030	0.013	29.733	0.279	0.279	0.000	0.000	0.000	0.000
94	A	100	GLY	0	-0.018	-0.004	30.849	-0.220	-0.220	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.892	-0.930	26.066	11.729	11.729	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.843	-0.911	23.142	13.381	13.381	0.000	0.000	0.000	0.000
97	A	103	ILE	0	-0.050	-0.026	20.081	0.338	0.338	0.000	0.000	0.000	0.000
98	A	104	ILE	0	-0.004	0.004	15.003	-0.158	-0.158	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.001	-0.003	16.831	0.672	0.672	0.000	0.000	0.000	0.000
100	A	106	ILE	0	0.002	-0.015	10.476	0.618	0.618	0.000	0.000	0.000	0.000
101	A	107	LYS	1	0.762	0.873	13.911	-15.319	-15.319	0.000	0.000	0.000	0.000
102	A	108	GLN	0	0.003	-0.021	10.152	1.929	1.929	0.000	0.000	0.000	0.000
103	A	109	GLN	0	-0.055	-0.003	13.002	0.644	0.644	0.000	0.000	0.000	0.000
104	A	110	TRP	0	0.002	-0.007	12.262	-0.306	-0.306	0.000	0.000	0.000	0.000
105	A	125	ARG	1	0.906	0.923	16.573	-15.888	-15.888	0.000	0.000	0.000	0.000
106	A	126	SER	0	-0.055	-0.014	18.177	0.140	0.140	0.000	0.000	0.000	0.000
107	A	127	ARG	1	0.935	0.967	12.715	-20.061	-20.061	0.000	0.000	0.000	0.000
108	A	128	ILE	0	-0.006	-0.011	13.613	-0.693	-0.693	0.000	0.000	0.000	0.000
109	A	129	ILE	0	-0.007	-0.002	11.456	2.020	2.020	0.000	0.000	0.000	0.000
110	A	130	ILE	0	-0.015	-0.021	11.082	-1.932	-1.932	0.000	0.000	0.000	0.000
111	A	131	ALA	0	0.015	0.007	11.327	2.323	2.323	0.000	0.000	0.000	0.000
112	A	132	LEU	0	-0.025	0.000	11.789	-1.829	-1.829	0.000	0.000	0.000	0.000
113	A	133	VAL	0	-0.001	-0.005	14.352	0.717	0.717	0.000	0.000	0.000	0.000
114	A	134	ASP	-1	-0.772	-0.892	17.062	15.101	15.101	0.000	0.000	0.000	0.000
115	A	135	PHE	0	-0.061	-0.042	19.256	0.051	0.051	0.000	0.000	0.000	0.000
116	A	136	ASP	-1	-0.802	-0.884	20.055	15.473	15.473	0.000	0.000	0.000	0.000
117	A	137	GLU	-1	-0.842	-0.932	14.263	21.688	21.688	0.000	0.000	0.000	0.000
118	A	138	TYR	0	-0.031	-0.049	12.842	-1.415	-1.415	0.000	0.000	0.000	0.000
119	A	139	LEU	0	0.020	0.016	7.734	1.605	1.605	0.000	0.000	0.000	0.000
120	A	140	ILE	0	-0.039	-0.012	8.836	-3.030	-3.030	0.000	0.000	0.000	0.000
121	A	141	ALA	0	-0.001	0.005	6.685	6.263	6.263	0.000	0.000	0.000	0.000
122	A	142	ILE	0	0.011	0.013	6.912	-5.725	-5.725	0.000	0.000	0.000	0.000
123	A	143	PRO	0	-0.027	-0.007	6.943	3.956	3.956	0.000	0.000	0.000	0.000
124	A	144	PHE	0	-0.046	-0.019	6.735	-2.842	-2.842	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.834	-0.906	9.042	17.919	17.919	0.000	0.000	0.000	0.000
126	A	146	GLN	0	-0.061	-0.027	7.236	0.671	0.671	0.000	0.000	0.000	0.000
127	A	147	GLY	0	0.048	0.004	4.588	0.171	0.198	-0.001	-0.004	-0.022	0.000
128	A	148	ILE	0	-0.033	-0.007	3.981	-3.925	-3.511	-0.001	-0.058	-0.355	0.000
129	A	149	LYS	1	0.777	0.883	1.744	-111.390	-110.203	14.890	-9.271	-6.806	0.081
130	A	150	ILE	0	0.028	-0.010	1.816	-24.517	-27.235	12.204	-4.746	-4.741	0.064
131	A	151	LEU	0	-0.061	-0.004	3.552	6.801	7.098	0.026	0.280	-0.603	0.002
132	A	152	SER	0	0.005	-0.017	6.048	1.928	1.928	0.000	0.000	0.000	0.000
133	A	153	GLU	-1	-0.774	-0.892	5.828	53.140	53.140	0.000	0.000	0.000	0.000
134	A	154	LYS	1	0.799	0.903	9.271	-20.194	-20.194	0.000	0.000	0.000	0.000
135	A	155	SER	0	-0.012	-0.040	12.551	-1.065	-1.065	0.000	0.000	0.000	0.000
136	A	156	LEU	0	0.006	-0.006	15.914	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	157	ARG	1	0.828	0.916	19.266	-15.671	-15.671	0.000	0.000	0.000	0.000
138	A	158	PRO	0	-0.052	-0.025	20.060	-0.647	-0.647	0.000	0.000	0.000	0.000
139	A	159	LEU	0	-0.053	-0.036	19.604	-0.423	-0.423	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.062	-0.040	23.657	-0.317	-0.317	0.000	0.000	0.000	0.000
141	A	161	GLU	-1	-0.925	-0.960	26.494	10.124	10.124	0.000	0.000	0.000	0.000
142	A	162	GLU	-1	-0.983	-0.987	30.211	8.866	8.866	0.000	0.000	0.000	0.000
143	A	163	GLU	-1	-0.902	-0.955	30.934	9.902	9.902	0.000	0.000	0.000	0.000
144	A	164	GLY	0	0.011	0.009	30.059	-0.093	-0.093	0.000	0.000	0.000	0.000
145	A	165	ILE	0	-0.022	-0.016	26.957	0.197	0.197	0.000	0.000	0.000	0.000
146	A	166	ILE	0	0.044	0.038	25.578	0.564	0.564	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.867	-0.935	25.160	11.316	11.316	0.000	0.000	0.000	0.000
148	A	168	GLN	0	0.010	0.006	24.764	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	169	ASN	0	0.039	0.006	21.600	0.311	0.311	0.000	0.000	0.000	0.000
150	A	170	ALA	0	-0.005	-0.013	20.879	0.772	0.772	0.000	0.000	0.000	0.000
151	A	171	LEU	0	-0.059	-0.024	20.991	0.547	0.547	0.000	0.000	0.000	0.000
152	A	172	GLU	-1	-0.850	-0.904	18.446	17.120	17.120	0.000	0.000	0.000	0.000
153	A	173	ILE	0	0.009	0.009	15.518	0.934	0.934	0.000	0.000	0.000	0.000
154	A	174	ALA	0	-0.001	-0.018	16.989	0.711	0.711	0.000	0.000	0.000	0.000
155	A	175	THR	0	-0.071	-0.038	18.791	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	176	GLU	-1	-0.715	-0.796	12.867	25.490	25.490	0.000	0.000	0.000	0.000
157	A	177	LEU	0	-0.053	-0.011	14.246	1.458	1.458	0.000	0.000	0.000	0.000
158	A	178	ALA	0	0.000	-0.011	15.475	0.373	0.373	0.000	0.000	0.000	0.000
159	A	179	GLU	-1	-0.909	-0.961	15.469	17.399	17.399	0.000	0.000	0.000	0.000
160	A	180	TYR	0	0.004	-0.016	10.542	1.451	1.451	0.000	0.000	0.000	0.000
161	A	181	VAL	0	-0.024	-0.016	13.542	0.116	0.116	0.000	0.000	0.000	0.000
162	A	182	LYS	1	0.940	0.966	16.097	-14.139	-14.139	0.000	0.000	0.000	0.000
163	A	183	GLN	0	-0.035	-0.007	12.309	1.033	1.033	0.000	0.000	0.000	0.000
164	A	184	TYR	0	-0.044	-0.026	9.156	1.572	1.572	0.000	0.000	0.000	0.000
165	A	185	ASP	-1	-0.921	-0.941	14.700	14.923	14.923	0.000	0.000	0.000	0.000
166	A	186	PRO	0	-0.023	0.002	14.722	-0.162	-0.162	0.000	0.000	0.000	0.000
167	A	187	ASP	-1	-0.827	-0.904	16.718	14.917	14.917	0.000	0.000	0.000	0.000
168	A	188	ALA	0	-0.046	-0.021	17.997	-0.911	-0.911	0.000	0.000	0.000	0.000
169	A	189	ILE	0	0.008	-0.007	16.646	1.233	1.233	0.000	0.000	0.000	0.000
170	A	190	LEU	0	-0.008	0.002	15.706	-1.129	-1.129	0.000	0.000	0.000	0.000
171	A	191	LEU	0	-0.007	-0.005	16.060	1.236	1.236	0.000	0.000	0.000	0.000
172	A	192	ALA	0	0.038	0.003	16.806	-0.971	-0.971	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.027	0.025	17.483	0.945	0.945	0.000	0.000	0.000	0.000
174	A	194	PRO	0	-0.052	-0.024	19.173	-0.983	-0.983	0.000	0.000	0.000	0.000
175	A	195	GLY	0	-0.015	-0.035	22.189	-0.116	-0.116	0.000	0.000	0.000	0.000
176	A	196	PHE	0	0.068	0.054	25.074	0.224	0.224	0.000	0.000	0.000	0.000
177	A	197	PHE	0	0.043	0.034	19.589	-0.180	-0.180	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.897	0.938	20.732	-13.654	-13.654	0.000	0.000	0.000	0.000
179	A	199	GLU	-1	-0.876	-0.939	21.950	12.428	12.428	0.000	0.000	0.000	0.000
180	A	200	GLU	-1	-0.799	-0.884	24.936	11.246	11.246	0.000	0.000	0.000	0.000
181	A	201	VAL	0	0.020	0.000	18.778	-0.220	-0.220	0.000	0.000	0.000	0.000
182	A	202	SER	0	-0.025	-0.004	22.278	0.073	0.073	0.000	0.000	0.000	0.000
183	A	203	LYS	1	0.847	0.896	23.394	-11.189	-11.189	0.000	0.000	0.000	0.000
184	A	204	LYS	1	0.813	0.924	23.249	-12.381	-12.381	0.000	0.000	0.000	0.000
185	A	205	VAL	0	0.074	0.032	19.315	-0.280	-0.280	0.000	0.000	0.000	0.000
186	A	206	ASN	0	-0.032	-0.017	22.418	-0.102	-0.102	0.000	0.000	0.000	0.000
187	A	207	ALA	0	-0.071	-0.036	25.301	-0.391	-0.391	0.000	0.000	0.000	0.000
188	A	208	ILE	0	-0.031	-0.006	21.488	-0.329	-0.329	0.000	0.000	0.000	0.000
189	A	209	LEU	0	-0.049	-0.028	20.987	0.184	0.184	0.000	0.000	0.000	0.000
190	A	210	LYS	1	0.927	0.976	25.695	-10.668	-10.668	0.000	0.000	0.000	0.000
191	A	211	ASN	0	-0.002	-0.004	24.007	-0.681	-0.681	0.000	0.000	0.000	0.000
192	A	212	LYS	1	0.811	0.904	20.110	-15.032	-15.032	0.000	0.000	0.000	0.000
193	A	213	LYS	1	0.922	0.975	22.796	-12.610	-12.610	0.000	0.000	0.000	0.000
194	A	214	ILE	0	-0.014	-0.001	21.184	0.719	0.719	0.000	0.000	0.000	0.000
195	A	215	TYR	0	-0.028	-0.039	20.531	-0.662	-0.662	0.000	0.000	0.000	0.000
196	A	216	ILE	0	-0.025	-0.024	20.884	0.552	0.552	0.000	0.000	0.000	0.000
197	A	217	ASP	-1	-0.763	-0.836	20.326	14.225	14.225	0.000	0.000	0.000	0.000
198	A	218	SER	0	-0.087	-0.046	21.014	0.201	0.201	0.000	0.000	0.000	0.000
199	A	219	VAL	0	0.029	0.035	16.615	-0.301	-0.301	0.000	0.000	0.000	0.000
200	A	220	SER	0	-0.070	-0.051	20.028	-0.101	-0.101	0.000	0.000	0.000	0.000
201	A	221	SER	0	-0.018	-0.010	16.667	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	222	ALA	0	0.026	0.010	14.817	0.174	0.174	0.000	0.000	0.000	0.000
203	A	223	THR	0	0.004	-0.007	11.641	0.468	0.468	0.000	0.000	0.000	0.000
204	A	224	ARG	1	0.819	0.878	2.450	-79.770	-76.022	1.084	-2.311	-2.521	0.034
205	A	225	ALA	0	-0.046	-0.020	9.653	-0.410	-0.410	0.000	0.000	0.000	0.000
206	A	226	GLY	0	0.040	0.023	13.101	-0.965	-0.965	0.000	0.000	0.000	0.000
207	A	227	LEU	0	0.017	0.005	7.943	-0.873	-0.873	0.000	0.000	0.000	0.000
208	A	228	HIS	0	-0.062	-0.054	8.599	-2.823	-2.823	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.920	-0.960	12.856	15.512	15.512	0.000	0.000	0.000	0.000
210	A	230	VAL	0	0.004	-0.012	14.579	-1.083	-1.083	0.000	0.000	0.000	0.000
211	A	231	LEU	0	-0.056	-0.029	9.995	-0.861	-0.861	0.000	0.000	0.000	0.000
212	A	232	LYS	1	0.850	0.927	14.111	-19.986	-19.986	0.000	0.000	0.000	0.000
213	A	233	ARG	1	0.840	0.898	17.508	-15.734	-15.734	0.000	0.000	0.000	0.000
214	A	234	ASP	-1	-0.860	-0.938	19.988	13.250	13.250	0.000	0.000	0.000	0.000
215	A	235	ILE	0	-0.047	-0.019	18.821	-0.219	-0.219	0.000	0.000	0.000	0.000
216	A	236	ILE	0	-0.002	-0.003	15.570	0.132	0.132	0.000	0.000	0.000	0.000
217	A	237	ASP	-1	-0.818	-0.899	18.957	13.675	13.675	0.000	0.000	0.000	0.000
218	A	238	LYS	1	0.852	0.935	21.902	-11.781	-11.781	0.000	0.000	0.000	0.000
219	A	239	ILE	0	-0.031	-0.027	18.561	-0.284	-0.284	0.000	0.000	0.000	0.000
220	A	240	MET	0	-0.013	-0.012	18.306	0.153	0.153	0.000	0.000	0.000	0.000
221	A	241	THR	0	0.050	0.000	21.344	-0.445	-0.445	0.000	0.000	0.000	0.000
222	A	242	ASP	-1	-0.827	-0.880	24.587	11.300	11.300	0.000	0.000	0.000	0.000
223	A	243	TYR	0	-0.070	-0.032	21.634	-0.487	-0.487	0.000	0.000	0.000	0.000
224	A	244	GLU	-1	-0.817	-0.917	24.329	11.358	11.358	0.000	0.000	0.000	0.000
225	A	245	ILE	0	-0.006	0.000	25.909	-0.499	-0.499	0.000	0.000	0.000	0.000
226	A	246	ALA	0	-0.047	-0.018	27.195	-0.404	-0.404	0.000	0.000	0.000	0.000
227	A	247	ILE	0	-0.041	-0.022	24.573	-0.332	-0.332	0.000	0.000	0.000	0.000
228	A	248	GLY	0	0.043	0.013	28.414	-0.283	-0.283	0.000	0.000	0.000	0.000
229	A	249	ALA	0	-0.011	0.004	31.046	-0.355	-0.355	0.000	0.000	0.000	0.000
230	A	250	LYS	1	0.990	0.988	29.539	-10.565	-10.565	0.000	0.000	0.000	0.000
231	A	251	LYS	1	0.756	0.875	28.626	-10.742	-10.742	0.000	0.000	0.000	0.000
232	A	252	MET	0	0.073	0.048	33.574	-0.196	-0.196	0.000	0.000	0.000	0.000
233	A	253	GLU	-1	-0.898	-0.940	36.154	8.366	8.366	0.000	0.000	0.000	0.000
234	A	254	LYS	1	0.762	0.868	33.785	-9.130	-9.130	0.000	0.000	0.000	0.000
235	A	255	ALA	0	0.006	0.001	37.473	-0.166	-0.166	0.000	0.000	0.000	0.000
236	A	256	MET	0	0.004	0.004	39.108	-0.287	-0.287	0.000	0.000	0.000	0.000
237	A	257	GLU	-1	-0.982	-0.990	41.300	7.346	7.346	0.000	0.000	0.000	0.000
238	A	258	LEU	0	-0.027	-0.012	38.870	-0.142	-0.142	0.000	0.000	0.000	0.000
239	A	259	LEU	0	0.028	0.009	42.322	-0.169	-0.169	0.000	0.000	0.000	0.000
240	A	260	ALA	0	-0.072	-0.022	44.272	-0.179	-0.179	0.000	0.000	0.000	0.000
241	A	261	LYS	1	0.834	0.903	45.620	-6.634	-6.634	0.000	0.000	0.000	0.000
242	A	262	GLN	0	0.002	0.031	43.086	0.096	0.096	0.000	0.000	0.000	0.000
243	A	263	PRO	0	-0.075	-0.039	46.546	-0.112	-0.112	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.831	-0.962	45.117	6.892	6.892	0.000	0.000	0.000	0.000
245	A	265	LEU	0	-0.020	0.022	40.240	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	266	VAL	0	-0.064	-0.030	39.971	0.238	0.238	0.000	0.000	0.000	0.000
247	A	267	THR	0	0.020	0.022	40.764	-0.206	-0.206	0.000	0.000	0.000	0.000
248	A	268	TYR	0	0.034	0.007	40.641	0.178	0.178	0.000	0.000	0.000	0.000
249	A	269	GLY	0	0.018	0.020	42.002	-0.153	-0.153	0.000	0.000	0.000	0.000
250	A	270	LEU	0	0.040	0.010	39.482	0.074	0.074	0.000	0.000	0.000	0.000
251	A	271	GLU	-1	-0.801	-0.897	41.489	6.990	6.990	0.000	0.000	0.000	0.000
252	A	272	GLN	0	0.012	0.008	43.411	0.038	0.038	0.000	0.000	0.000	0.000
253	A	273	VAL	0	0.018	-0.001	36.999	0.076	0.076	0.000	0.000	0.000	0.000
254	A	274	LYS	1	0.867	0.918	38.781	-7.012	-7.012	0.000	0.000	0.000	0.000
255	A	275	ASN	0	0.011	0.006	40.200	0.038	0.038	0.000	0.000	0.000	0.000
256	A	276	ALA	0	0.014	0.000	39.030	0.001	0.001	0.000	0.000	0.000	0.000
257	A	277	ILE	0	-0.029	-0.009	35.100	0.150	0.150	0.000	0.000	0.000	0.000
258	A	278	GLU	-1	-0.961	-0.967	37.184	7.595	7.595	0.000	0.000	0.000	0.000
259	A	279	MET	0	-0.083	-0.035	39.673	-0.058	-0.058	0.000	0.000	0.000	0.000
260	A	280	GLY	0	-0.001	0.005	35.600	0.071	0.071	0.000	0.000	0.000	0.000
261	A	281	ALA	0	-0.036	-0.021	35.869	0.143	0.143	0.000	0.000	0.000	0.000
262	A	282	VAL	0	0.015	-0.002	32.893	0.022	0.022	0.000	0.000	0.000	0.000
263	A	283	GLU	-1	-0.865	-0.900	31.552	9.398	9.398	0.000	0.000	0.000	0.000
264	A	284	THR	0	-0.032	-0.030	29.790	0.355	0.355	0.000	0.000	0.000	0.000
265	A	285	VAL	0	-0.014	-0.008	31.090	-0.365	-0.365	0.000	0.000	0.000	0.000
266	A	286	LEU	0	-0.023	-0.003	31.543	0.284	0.284	0.000	0.000	0.000	0.000
267	A	287	VAL	0	0.039	0.006	31.737	-0.334	-0.334	0.000	0.000	0.000	0.000
268	A	288	ILE	0	-0.008	0.005	32.896	0.242	0.242	0.000	0.000	0.000	0.000
269	A	289	GLU	-1	-0.791	-0.901	32.381	9.058	9.058	0.000	0.000	0.000	0.000
270	A	290	ASP	-1	-0.742	-0.854	33.690	8.120	8.120	0.000	0.000	0.000	0.000
271	A	291	LEU	0	-0.062	-0.005	36.281	-0.098	-0.098	0.000	0.000	0.000	0.000
272	A	292	LEU	0	0.019	0.004	30.630	0.040	0.040	0.000	0.000	0.000	0.000
273	A	293	SER	0	-0.063	-0.022	33.838	0.219	0.219	0.000	0.000	0.000	0.000
274	A	294	SER	0	-0.059	-0.045	36.077	-0.111	-0.111	0.000	0.000	0.000	0.000
275	A	295	ASP	-1	-0.737	-0.880	37.747	7.867	7.867	0.000	0.000	0.000	0.000
276	A	296	GLU	-1	-0.857	-0.935	40.274	6.967	6.967	0.000	0.000	0.000	0.000
277	A	297	GLN	0	-0.085	-0.044	39.492	0.140	0.140	0.000	0.000	0.000	0.000
278	A	298	GLU	-1	-0.962	-0.970	40.167	7.088	7.088	0.000	0.000	0.000	0.000
279	A	299	ARG	1	0.921	0.983	33.577	-8.691	-8.691	0.000	0.000	0.000	0.000
280	A	300	LEU	0	-0.015	0.006	34.294	0.201	0.201	0.000	0.000	0.000	0.000
281	A	301	THR	0	-0.040	-0.039	35.117	0.122	0.122	0.000	0.000	0.000	0.000
282	A	302	ILE	0	0.010	-0.009	34.234	0.089	0.089	0.000	0.000	0.000	0.000
283	A	303	GLU	-1	-0.913	-0.951	30.288	9.629	9.629	0.000	0.000	0.000	0.000
284	A	304	ARG	1	0.941	0.963	31.207	-8.470	-8.470	0.000	0.000	0.000	0.000
285	A	305	MET	0	-0.070	-0.028	32.489	0.040	0.040	0.000	0.000	0.000	0.000
286	A	306	LEU	0	0.001	-0.011	29.655	0.068	0.068	0.000	0.000	0.000	0.000
287	A	307	GLU	-1	-0.872	-0.920	27.512	10.532	10.532	0.000	0.000	0.000	0.000
288	A	308	ASP	-1	-0.851	-0.912	28.679	9.005	9.005	0.000	0.000	0.000	0.000
289	A	309	ILE	0	-0.033	-0.016	29.726	0.006	0.006	0.000	0.000	0.000	0.000
290	A	310	GLU	-1	-0.850	-0.913	24.095	11.997	11.997	0.000	0.000	0.000	0.000
291	A	311	ASN	0	-0.171	-0.080	26.271	0.415	0.415	0.000	0.000	0.000	0.000
292	A	312	LYS	1	0.800	0.879	28.016	-9.208	-9.208	0.000	0.000	0.000	0.000
293	A	313	ARG	1	0.899	0.946	25.344	-11.392	-11.392	0.000	0.000	0.000	0.000
294	A	314	GLY	0	0.024	0.030	27.339	-0.056	-0.056	0.000	0.000	0.000	0.000
295	A	315	GLU	-1	-0.803	-0.901	25.591	11.379	11.379	0.000	0.000	0.000	0.000
296	A	316	VAL	0	0.027	0.012	26.591	-0.528	-0.528	0.000	0.000	0.000	0.000
297	A	317	ILE	0	-0.059	-0.012	26.668	0.341	0.341	0.000	0.000	0.000	0.000
298	A	318	LEU	0	0.036	0.008	27.379	-0.495	-0.495	0.000	0.000	0.000	0.000
299	A	319	VAL	0	-0.053	-0.036	29.682	0.098	0.098	0.000	0.000	0.000	0.000
300	A	320	PRO	0	0.054	0.039	30.010	-0.275	-0.275	0.000	0.000	0.000	0.000
301	A	321	LYS	1	0.836	0.874	32.709	-8.658	-8.658	0.000	0.000	0.000	0.000
302	A	322	GLU	-1	-0.932	-0.969	31.199	9.592	9.592	0.000	0.000	0.000	0.000
303	A	323	SER	0	0.013	0.035	32.749	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	324	PRO	0	-0.025	-0.019	34.150	-0.232	-0.232	0.000	0.000	0.000	0.000
305	A	325	ILE	0	0.015	-0.011	35.253	-0.161	-0.161	0.000	0.000	0.000	0.000
306	A	326	TYR	0	-0.047	-0.030	36.077	-0.273	-0.273	0.000	0.000	0.000	0.000
307	A	327	PHE	0	-0.025	-0.028	37.771	-0.148	-0.148	0.000	0.000	0.000	0.000
308	A	328	GLU	-1	-0.918	-0.956	40.554	7.493	7.493	0.000	0.000	0.000	0.000
309	A	329	LEU	0	0.001	0.003	35.730	-0.158	-0.158	0.000	0.000	0.000	0.000
310	A	330	LYS	1	0.839	0.910	40.019	-7.804	-7.804	0.000	0.000	0.000	0.000
311	A	331	ASN	0	-0.056	-0.014	41.625	-0.241	-0.241	0.000	0.000	0.000	0.000
312	A	332	LEU	0	-0.042	-0.010	42.336	-0.184	-0.184	0.000	0.000	0.000	0.000
313	A	333	THR	0	-0.069	-0.048	42.622	0.126	0.126	0.000	0.000	0.000	0.000
314	A	334	GLY	0	0.061	0.025	39.613	0.038	0.038	0.000	0.000	0.000	0.000
315	A	335	ILE	0	-0.006	-0.005	35.795	0.246	0.246	0.000	0.000	0.000	0.000
316	A	336	LEU	0	-0.005	0.000	37.045	-0.252	-0.252	0.000	0.000	0.000	0.000
317	A	337	ALA	0	0.004	0.007	35.963	0.276	0.276	0.000	0.000	0.000	0.000
318	A	338	ILE	0	-0.017	-0.004	34.234	-0.260	-0.260	0.000	0.000	0.000	0.000
319	A	339	LEU	0	-0.039	-0.036	35.783	0.175	0.175	0.000	0.000	0.000	0.000
320	A	340	ARG	1	0.812	0.911	30.691	-9.251	-9.251	0.000	0.000	0.000	0.000
321	A	341	PHE	0	-0.025	-0.023	37.529	-0.098	-0.098	0.000	0.000	0.000	0.000
322	A	342	ARG	1	0.929	0.965	41.236	-6.292	-6.292	0.000	0.000	0.000	0.000
323	A	343	ILE	0	0.069	0.031	41.720	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	344	ASN	0	-0.017	0.007	44.948	-0.143	-0.143	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)