FMO DATABASE

FMODB ID: 3Q1VL

Calculation Name: 3VX6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VX6

Chain ID: A

ChEMBL ID:

UniProt ID: L7MTK3

Base Structure: X-ray

Registration Date: 2023-06-20

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	273
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3943592.455914
FMO2-HF: Nuclear repulsion	3835333.433165
FMO2-HF: Total energy	-108259.022749
FMO2-MP2: Total energy	-108578.807539

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:4:ASP)

Summations of interaction energy for fragment #1(A:4: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.
-86.628	-78.909	14.505	-10.375	-11.851	0.078

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.895 / q_NPA : -0.975

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	6	LYS	1	0.847	0.927	1.890	-77.796	-76.910	7.928	-4.376	-4.439	0.036
4	A	7	PHE	0	0.060	0.037	5.237	-2.181	-2.041	-0.001	-0.007	-0.132	0.000
5	A	8	ALA	0	0.013	0.026	8.742	-0.106	-0.106	0.000	0.000	0.000	0.000
6	A	9	PRO	0	-0.039	-0.008	11.930	0.179	0.179	0.000	0.000	0.000	0.000
7	A	10	SER	0	0.035	-0.035	14.540	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.010	0.012	16.346	-0.634	-0.634	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.014	0.029	19.373	0.898	0.898	0.000	0.000	0.000	0.000
10	A	13	SER	0	-0.089	-0.087	21.823	-0.608	-0.608	0.000	0.000	0.000	0.000
11	A	14	PHE	0	-0.033	-0.016	25.020	-0.083	-0.083	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.009	0.000	28.393	-0.128	-0.128	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.784	-0.866	31.186	8.351	8.351	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.021	-0.007	34.429	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	18	SER	0	0.010	-0.028	37.134	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	19	PHE	0	0.059	0.022	32.429	-0.072	-0.072	0.000	0.000	0.000	0.000
17	A	20	PHE	0	0.071	0.006	31.953	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	21	HIS	0	-0.052	0.037	37.230	-0.287	-0.287	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.800	-0.908	38.399	7.448	7.448	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.089	-0.013	35.063	-0.059	-0.059	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.067	-0.094	38.567	-0.114	-0.114	0.000	0.000	0.000	0.000
22	A	25	ARG	1	0.894	0.944	41.555	-7.563	-7.563	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.073	0.035	38.810	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.752	0.890	39.869	-7.963	-7.963	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.073	-0.053	42.150	-0.109	-0.109	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.893	-0.923	44.910	6.892	6.892	0.000	0.000	0.000	0.000
27	A	30	ILE	0	-0.029	-0.025	45.739	-0.174	-0.174	0.000	0.000	0.000	0.000
28	A	31	PHE	0	-0.007	0.009	45.541	0.169	0.169	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.872	0.928	39.321	-8.162	-8.162	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.028	-0.007	42.740	0.151	0.151	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.918	-0.951	40.441	7.863	7.863	0.000	0.000	0.000	0.000
32	A	35	SER	0	0.005	-0.013	35.691	0.097	0.097	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.858	-0.913	36.979	8.150	8.150	0.000	0.000	0.000	0.000
34	A	37	GLU	-1	-0.919	-0.960	32.972	9.976	9.976	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.951	0.986	34.438	-8.303	-8.303	0.000	0.000	0.000	0.000
36	A	39	ALA	0	-0.016	0.000	32.532	0.352	0.352	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.048	-0.023	29.198	-0.202	-0.202	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.020	-0.008	31.183	0.253	0.253	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.015	0.006	27.448	-0.121	-0.121	0.000	0.000	0.000	0.000
40	A	43	GLN	0	0.020	-0.002	29.466	0.241	0.241	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.050	-0.037	23.882	0.140	0.140	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.785	-0.880	27.472	10.347	10.347	0.000	0.000	0.000	0.000
43	A	46	LEU	0	-0.035	-0.046	23.024	0.397	0.397	0.000	0.000	0.000	0.000
44	A	47	ASN	0	-0.042	0.010	25.041	0.346	0.346	0.000	0.000	0.000	0.000
45	A	48	GLN	0	0.003	-0.004	26.273	0.487	0.487	0.000	0.000	0.000	0.000
46	A	49	PHE	0	-0.021	0.019	19.558	0.020	0.020	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.029	-0.009	23.103	-0.417	-0.417	0.000	0.000	0.000	0.000
48	A	51	SER	0	-0.015	-0.031	20.621	0.336	0.336	0.000	0.000	0.000	0.000
49	A	52	ASN	0	-0.023	-0.017	17.865	0.491	0.491	0.000	0.000	0.000	0.000
50	A	53	VAL	0	0.004	0.034	16.278	0.771	0.771	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.051	0.020	18.938	-0.690	-0.690	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.007	-0.010	21.404	0.218	0.218	0.000	0.000	0.000	0.000
53	A	56	ILE	0	-0.033	0.005	23.254	-0.255	-0.255	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.009	-0.033	25.730	-0.196	-0.196	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.040	-0.031	28.467	-0.138	-0.138	0.000	0.000	0.000	0.000
56	A	59	ARG	1	0.975	0.986	31.386	-9.361	-9.361	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.854	-0.952	34.972	8.085	8.085	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.818	-0.919	35.514	8.757	8.757	0.000	0.000	0.000	0.000
59	A	62	SER	0	-0.028	0.005	32.466	0.137	0.137	0.000	0.000	0.000	0.000
60	A	63	PHE	0	0.004	-0.002	33.807	0.305	0.305	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.007	0.010	36.399	0.030	0.030	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.898	0.949	35.588	-8.545	-8.545	0.000	0.000	0.000	0.000
63	A	66	PRO	0	0.004	-0.014	34.506	-0.201	-0.201	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.852	-0.925	37.509	7.916	7.916	0.000	0.000	0.000	0.000
65	A	68	ASN	0	-0.146	-0.091	32.927	0.083	0.083	0.000	0.000	0.000	0.000
66	A	69	ASP	-1	-0.911	-0.942	35.715	8.059	8.059	0.000	0.000	0.000	0.000
67	A	70	GLU	-1	-0.914	-0.973	33.983	9.333	9.333	0.000	0.000	0.000	0.000
68	A	71	HIS	0	0.005	0.028	36.014	0.168	0.168	0.000	0.000	0.000	0.000
69	A	72	ASN	0	-0.040	-0.024	32.226	0.400	0.400	0.000	0.000	0.000	0.000
70	A	73	ILE	0	0.056	0.038	26.423	0.032	0.032	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.041	-0.004	29.609	0.051	0.051	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.008	0.006	23.659	0.164	0.164	0.000	0.000	0.000	0.000
73	A	76	LYS	1	0.930	0.968	27.737	-10.000	-10.000	0.000	0.000	0.000	0.000
74	A	77	GLY	0	0.031	-0.007	27.111	0.546	0.546	0.000	0.000	0.000	0.000
75	A	78	TYR	0	-0.045	-0.034	27.595	-0.684	-0.684	0.000	0.000	0.000	0.000
76	A	79	LEU	0	0.014	-0.005	28.726	0.356	0.356	0.000	0.000	0.000	0.000
77	A	80	LEU	0	-0.034	0.003	29.986	-0.162	-0.162	0.000	0.000	0.000	0.000
78	A	81	ASN	0	-0.032	-0.024	32.109	0.291	0.291	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.026	-0.003	30.183	-0.191	-0.191	0.000	0.000	0.000	0.000
80	A	83	ASN	0	0.036	-0.008	35.589	0.126	0.126	0.000	0.000	0.000	0.000
81	A	84	THR	0	0.007	0.005	37.866	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.039	0.015	34.907	0.290	0.290	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.867	-0.948	34.829	8.470	8.470	0.000	0.000	0.000	0.000
84	A	87	LEU	0	0.023	0.030	34.425	0.313	0.313	0.000	0.000	0.000	0.000
85	A	88	PHE	0	-0.024	0.026	29.409	0.367	0.367	0.000	0.000	0.000	0.000
86	A	89	LYS	1	0.889	0.932	30.551	-8.819	-8.819	0.000	0.000	0.000	0.000
87	A	90	ASN	0	-0.016	-0.028	30.008	0.491	0.491	0.000	0.000	0.000	0.000
88	A	91	CYS	0	-0.025	0.022	28.563	0.326	0.326	0.000	0.000	0.000	0.000
89	A	92	ASN	0	0.049	0.032	25.018	0.837	0.837	0.000	0.000	0.000	0.000
90	A	93	LYS	1	0.871	0.917	23.306	-11.186	-11.186	0.000	0.000	0.000	0.000
91	A	94	ILE	0	0.009	0.014	19.870	0.412	0.412	0.000	0.000	0.000	0.000
92	A	95	GLN	0	-0.077	-0.079	21.467	0.829	0.829	0.000	0.000	0.000	0.000
93	A	96	PHE	0	0.030	0.008	23.958	0.068	0.068	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.001	-0.010	18.563	0.048	0.048	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.951	0.970	19.653	-14.333	-14.333	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.844	-0.894	20.723	12.047	12.047	0.000	0.000	0.000	0.000
97	A	100	LYS	1	0.918	0.973	23.081	-11.856	-11.856	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.009	-0.009	19.531	0.136	0.136	0.000	0.000	0.000	0.000
99	A	102	GLN	0	-0.028	-0.028	20.350	0.014	0.014	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.889	-0.940	21.971	11.830	11.830	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.051	-0.004	20.686	-0.210	-0.210	0.000	0.000	0.000	0.000
102	A	105	LEU	0	-0.021	-0.011	18.645	0.156	0.156	0.000	0.000	0.000	0.000
103	A	106	GLN	0	0.001	0.001	21.082	0.011	0.011	0.000	0.000	0.000	0.000
104	A	107	ARG	1	0.963	0.969	24.560	-11.344	-11.344	0.000	0.000	0.000	0.000
105	A	108	GLY	0	-0.002	-0.007	21.978	-0.220	-0.220	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.072	-0.062	21.056	0.163	0.163	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.943	-0.969	23.500	10.918	10.918	0.000	0.000	0.000	0.000
108	A	111	ASN	0	-0.089	-0.034	26.514	-0.697	-0.697	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.772	-0.887	25.590	12.139	12.139	0.000	0.000	0.000	0.000
110	A	113	LEU	0	0.030	0.015	19.116	0.361	0.361	0.000	0.000	0.000	0.000
111	A	114	ASN	0	-0.044	-0.057	22.021	0.584	0.584	0.000	0.000	0.000	0.000
112	A	115	GLU	-1	-0.851	-0.931	23.894	11.523	11.523	0.000	0.000	0.000	0.000
113	A	116	ILE	0	-0.050	-0.003	18.100	0.178	0.178	0.000	0.000	0.000	0.000
114	A	117	ILE	0	-0.016	0.001	18.813	0.804	0.804	0.000	0.000	0.000	0.000
115	A	118	SER	0	-0.006	-0.010	21.335	-0.764	-0.764	0.000	0.000	0.000	0.000
116	A	119	PHE	0	-0.006	0.008	21.893	0.744	0.744	0.000	0.000	0.000	0.000
117	A	120	TYR	0	0.057	0.021	23.103	-0.686	-0.686	0.000	0.000	0.000	0.000
118	A	121	MET	0	-0.016	0.003	25.049	0.433	0.433	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.014	0.026	26.844	-0.315	-0.315	0.000	0.000	0.000	0.000
120	A	123	SER	0	-0.004	-0.070	29.413	0.199	0.199	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.015	0.007	32.099	-0.119	-0.119	0.000	0.000	0.000	0.000
122	A	125	ALA	0	0.031	0.030	35.339	0.042	0.042	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.862	-0.946	37.899	7.489	7.489	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.020	-0.004	40.375	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	128	LYS	1	0.938	0.992	43.219	-7.040	-7.040	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.784	0.890	42.147	-7.591	-7.591	0.000	0.000	0.000	0.000
127	A	130	TYR	0	0.098	0.043	41.015	0.114	0.114	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.891	0.967	37.739	-7.681	-7.681	0.000	0.000	0.000	0.000
129	A	132	PHE	0	0.002	0.014	35.291	0.022	0.022	0.000	0.000	0.000	0.000
130	A	133	TYR	0	-0.001	-0.009	32.349	0.280	0.280	0.000	0.000	0.000	0.000
131	A	134	TYR	0	0.039	0.001	28.139	0.010	0.010	0.000	0.000	0.000	0.000
132	A	135	TRP	0	-0.054	-0.039	21.942	0.026	0.026	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.078	0.065	23.326	-0.180	-0.180	0.000	0.000	0.000	0.000
134	A	137	CYS	0	-0.008	0.004	20.442	0.558	0.558	0.000	0.000	0.000	0.000
135	A	138	MET	0	0.015	0.047	18.590	-0.276	-0.276	0.000	0.000	0.000	0.000
136	A	139	PRO	0	-0.067	-0.031	17.774	1.063	1.063	0.000	0.000	0.000	0.000
137	A	140	SER	0	-0.005	0.009	12.738	0.548	0.548	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.010	-0.008	14.358	0.729	0.729	0.000	0.000	0.000	0.000
139	A	142	GLN	0	0.022	-0.006	7.780	1.640	1.640	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.043	0.024	11.949	-1.007	-1.007	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.880	-0.969	10.970	25.970	25.970	0.000	0.000	0.000	0.000
142	A	145	GLY	0	-0.013	0.002	9.122	-0.782	-0.782	0.000	0.000	0.000	0.000
143	A	146	ALA	0	-0.043	-0.027	7.799	3.834	3.834	0.000	0.000	0.000	0.000
144	A	147	THR	0	-0.012	0.004	2.876	-4.706	-1.551	0.956	-1.785	-2.326	0.020
145	A	148	TYR	0	0.033	0.009	3.434	-12.190	-11.398	0.023	-0.350	-0.465	0.003
146	A	149	GLN	0	0.014	0.013	2.029	-15.679	-13.405	5.590	-3.790	-4.074	0.019
147	A	150	ILE	0	-0.003	0.001	3.710	-6.024	-5.863	0.008	-0.035	-0.134	0.000
148	A	151	ILE	0	-0.013	-0.011	6.638	0.905	0.905	0.000	0.000	0.000	0.000
149	A	152	SER	0	-0.006	-0.008	8.915	-1.734	-1.734	0.000	0.000	0.000	0.000
150	A	153	SER	0	0.016	0.007	11.195	0.600	0.600	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.919	0.973	13.060	-15.487	-15.487	0.000	0.000	0.000	0.000
152	A	155	VAL	0	0.047	0.029	16.611	0.370	0.370	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.056	-0.022	18.381	-0.267	-0.267	0.000	0.000	0.000	0.000
154	A	157	ALA	0	0.032	0.028	21.163	-0.081	-0.081	0.000	0.000	0.000	0.000
155	A	158	SER	0	0.075	0.046	24.841	0.110	0.110	0.000	0.000	0.000	0.000
156	A	159	ASP	-1	-0.867	-0.944	26.018	10.195	10.195	0.000	0.000	0.000	0.000
157	A	160	SER	0	-0.056	-0.024	26.427	-0.406	-0.406	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.836	-0.910	28.472	9.155	9.155	0.000	0.000	0.000	0.000
159	A	162	ILE	0	-0.035	-0.028	25.486	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	163	SER	0	-0.029	-0.055	25.142	0.339	0.339	0.000	0.000	0.000	0.000
161	A	164	VAL	0	0.043	0.038	26.621	0.080	0.080	0.000	0.000	0.000	0.000
162	A	165	SER	0	-0.053	-0.021	29.323	-0.245	-0.245	0.000	0.000	0.000	0.000
163	A	166	PHE	0	0.049	-0.008	22.185	-0.179	-0.179	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.013	-0.012	26.409	0.043	0.043	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.861	0.957	28.658	-9.673	-9.673	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.040	-0.028	29.131	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	170	ASN	0	0.057	0.029	29.868	0.453	0.453	0.000	0.000	0.000	0.000
168	A	171	VAL	0	-0.069	-0.014	26.612	0.183	0.183	0.000	0.000	0.000	0.000
169	A	172	ILE	0	0.055	0.013	20.841	0.040	0.040	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.016	-0.017	19.519	0.785	0.785	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.004	0.013	22.221	-0.679	-0.679	0.000	0.000	0.000	0.000
172	A	175	CYS	0	-0.045	0.002	21.934	0.760	0.760	0.000	0.000	0.000	0.000
173	A	176	VAL	0	-0.043	-0.007	22.628	-0.561	-0.561	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.042	0.036	24.487	0.353	0.353	0.000	0.000	0.000	0.000
175	A	178	SER	0	-0.025	-0.026	27.215	-0.554	-0.554	0.000	0.000	0.000	0.000
176	A	179	GLY	0	-0.036	-0.012	27.249	-0.358	-0.358	0.000	0.000	0.000	0.000
177	A	180	VAL	0	-0.025	-0.008	28.317	-0.084	-0.084	0.000	0.000	0.000	0.000
178	A	181	ILE	0	-0.024	-0.005	26.131	0.261	0.261	0.000	0.000	0.000	0.000
179	A	182	GLN	0	0.002	0.001	26.952	-0.447	-0.447	0.000	0.000	0.000	0.000
180	A	183	LYS	1	1.017	1.005	26.631	-9.257	-9.257	0.000	0.000	0.000	0.000
181	A	184	ALA	0	0.041	0.047	22.710	0.033	0.033	0.000	0.000	0.000	0.000
182	A	185	THR	0	0.040	-0.004	24.667	0.202	0.202	0.000	0.000	0.000	0.000
183	A	186	PRO	0	0.070	0.020	25.039	0.341	0.341	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.891	-0.950	25.646	11.036	11.036	0.000	0.000	0.000	0.000
185	A	188	ASN	0	-0.010	-0.027	26.509	-0.160	-0.160	0.000	0.000	0.000	0.000
186	A	189	LEU	0	0.025	-0.004	20.657	0.345	0.345	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.876	0.942	22.242	-11.379	-11.379	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.031	-0.008	24.298	0.083	0.083	0.000	0.000	0.000	0.000
189	A	192	CYS	0	-0.068	0.013	21.152	0.031	0.031	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.821	-0.912	21.830	12.642	12.642	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.776	0.845	18.505	-13.484	-13.484	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.058	0.033	17.574	-0.823	-0.823	0.000	0.000	0.000	0.000
193	A	196	VAL	0	-0.065	-0.015	18.260	0.742	0.742	0.000	0.000	0.000	0.000
194	A	197	PHE	0	0.040	-0.016	15.522	-0.238	-0.238	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.750	0.920	19.291	-11.443	-11.443	0.000	0.000	0.000	0.000
196	A	199	ASP	-1	-0.690	-0.846	15.042	19.544	19.544	0.000	0.000	0.000	0.000
197	A	200	PHE	0	0.018	0.001	17.185	-0.729	-0.729	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.042	-0.026	13.741	-0.358	-0.358	0.000	0.000	0.000	0.000
199	A	202	HIS	0	0.069	0.036	16.540	0.570	0.570	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.041	-0.015	12.959	-0.102	-0.102	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.874	0.906	13.420	-17.854	-17.854	0.000	0.000	0.000	0.000
202	A	205	ASP	-1	-0.823	-0.894	10.235	21.370	21.370	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.062	-0.006	8.712	2.341	2.341	0.000	0.000	0.000	0.000
204	A	207	PRO	0	0.040	0.035	9.003	-1.739	-1.739	0.000	0.000	0.000	0.000
205	A	208	SER	0	0.023	-0.003	11.037	1.316	1.316	0.000	0.000	0.000	0.000
206	A	209	ALA	0	-0.012	-0.041	10.913	1.140	1.140	0.000	0.000	0.000	0.000
207	A	210	VAL	0	-0.012	0.000	11.914	0.871	0.871	0.000	0.000	0.000	0.000
208	A	211	THR	0	0.010	-0.004	11.241	-0.854	-0.854	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.859	0.954	8.082	-33.216	-33.216	0.000	0.000	0.000	0.000
210	A	213	ASN	0	0.001	0.004	12.136	1.057	1.057	0.000	0.000	0.000	0.000
211	A	214	ILE	0	0.070	0.029	15.063	-0.324	-0.324	0.000	0.000	0.000	0.000
212	A	215	LEU	0	0.001	0.012	9.451	-0.387	-0.387	0.000	0.000	0.000	0.000
213	A	216	THR	0	-0.043	-0.022	13.329	-0.080	-0.080	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.024	-0.009	14.620	-0.794	-0.794	0.000	0.000	0.000	0.000
215	A	218	TRP	0	-0.033	-0.019	15.766	-0.300	-0.300	0.000	0.000	0.000	0.000
216	A	219	SER	0	-0.030	-0.038	13.812	-0.159	-0.159	0.000	0.000	0.000	0.000
217	A	220	LYS	1	0.912	0.954	16.229	-18.602	-18.602	0.000	0.000	0.000	0.000
218	A	221	LEU	0	-0.055	0.020	19.096	-0.730	-0.730	0.000	0.000	0.000	0.000
219	A	222	SER	0	-0.027	0.002	19.898	-0.695	-0.695	0.000	0.000	0.000	0.000
220	A	223	PRO	0	0.007	0.019	17.852	0.925	0.925	0.000	0.000	0.000	0.000
221	A	224	ARG	1	0.817	0.870	16.564	-16.680	-16.680	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.950	-0.959	15.065	19.517	19.517	0.000	0.000	0.000	0.000
223	A	226	THR	0	-0.027	-0.031	12.651	2.683	2.683	0.000	0.000	0.000	0.000
224	A	227	TYR	0	-0.017	-0.005	12.349	-1.198	-1.198	0.000	0.000	0.000	0.000
225	A	228	THR	0	0.030	0.017	12.713	1.346	1.346	0.000	0.000	0.000	0.000
226	A	229	ILE	0	-0.023	-0.028	12.653	-0.933	-0.933	0.000	0.000	0.000	0.000
227	A	230	CYS	0	-0.051	-0.023	14.908	0.424	0.424	0.000	0.000	0.000	0.000
228	A	231	PHE	0	0.012	-0.006	11.951	-0.195	-0.195	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.005	-0.026	17.110	-0.284	-0.284	0.000	0.000	0.000	0.000
230	A	233	ARG	1	0.840	0.856	14.363	-17.525	-17.525	0.000	0.000	0.000	0.000
231	A	234	SER	0	-0.051	-0.046	21.580	-0.189	-0.189	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.862	-0.943	20.527	13.455	13.455	0.000	0.000	0.000	0.000
233	A	236	GLU	-1	-0.921	-0.925	22.850	11.361	11.361	0.000	0.000	0.000	0.000
234	A	237	SER	0	-0.070	-0.037	17.538	0.533	0.533	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.046	-0.001	17.476	0.868	0.868	0.000	0.000	0.000	0.000
236	A	239	PHE	0	0.004	0.009	11.346	-0.167	-0.167	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.797	-0.883	15.934	15.704	15.704	0.000	0.000	0.000	0.000
238	A	241	ALA	0	-0.010	-0.015	10.633	0.454	0.454	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.919	-0.925	11.448	19.681	19.681	0.000	0.000	0.000	0.000
240	A	243	ILE	0	-0.029	-0.033	7.387	2.705	2.705	0.000	0.000	0.000	0.000
241	A	244	ILE	0	0.066	0.055	6.678	-2.268	-2.268	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.005	0.001	7.059	5.544	5.544	0.000	0.000	0.000	0.000
243	A	246	ASN	0	-0.014	-0.011	4.057	10.573	10.884	0.001	-0.032	-0.281	0.000
244	A	247	ASN	0	0.018	-0.007	7.276	-3.039	-3.039	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.024	-0.005	10.132	-0.688	-0.688	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.028	-0.033	11.478	-2.901	-2.901	0.000	0.000	0.000	0.000
247	A	250	ASN	0	0.021	0.049	13.919	-2.140	-2.140	0.000	0.000	0.000	0.000
248	A	251	PRO	0	0.015	-0.014	15.706	0.166	0.166	0.000	0.000	0.000	0.000
249	A	252	SER	0	-0.022	0.002	16.544	-1.222	-1.222	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.010	0.006	15.587	1.309	1.309	0.000	0.000	0.000	0.000
251	A	254	LYS	1	0.912	0.960	11.289	-24.541	-24.541	0.000	0.000	0.000	0.000
252	A	255	VAL	0	-0.018	-0.004	13.546	1.121	1.121	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.112	-0.053	13.344	0.280	0.280	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.129	0.035	15.516	-0.312	-0.312	0.000	0.000	0.000	0.000
255	A	258	TRP	0	-0.068	-0.033	16.968	-0.674	-0.674	0.000	0.000	0.000	0.000
256	A	259	GLU	-1	-0.751	-0.849	18.422	13.960	13.960	0.000	0.000	0.000	0.000
257	A	260	LYS	1	0.890	0.974	16.583	-16.151	-16.151	0.000	0.000	0.000	0.000
258	A	261	ASN	0	-0.019	-0.029	20.195	-0.543	-0.543	0.000	0.000	0.000	0.000
259	A	262	GLY	0	0.042	0.029	23.193	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	263	LEU	0	0.042	0.010	21.862	0.695	0.695	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.024	0.024	21.767	0.506	0.506	0.000	0.000	0.000	0.000
262	A	265	LYS	1	0.882	0.914	18.581	-15.191	-15.191	0.000	0.000	0.000	0.000
263	A	266	LEU	0	0.016	-0.009	17.170	0.678	0.678	0.000	0.000	0.000	0.000
264	A	267	ALA	0	-0.017	0.008	21.099	-0.307	-0.307	0.000	0.000	0.000	0.000
265	A	268	PRO	0	0.003	0.009	24.777	0.118	0.118	0.000	0.000	0.000	0.000
266	A	269	LYS	1	0.925	0.978	24.812	-11.972	-11.972	0.000	0.000	0.000	0.000
267	A	270	SER	0	-0.005	-0.019	28.654	-0.129	-0.129	0.000	0.000	0.000	0.000
268	A	271	ILE	0	-0.027	-0.004	32.090	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	272	ASP	-1	-0.845	-0.944	34.597	7.735	7.735	0.000	0.000	0.000	0.000
270	A	273	LEU	0	-0.009	0.022	38.017	-0.085	-0.085	0.000	0.000	0.000	0.000
271	A	274	SER	0	0.014	-0.016	40.103	-0.232	-0.232	0.000	0.000	0.000	0.000
272	A	275	SER	0	-0.051	-0.017	41.062	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	276	LEU	0	0.013	0.021	43.274	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)