FMO DATABASE

FMODB ID: N1KJQ

Calculation Name: 3HSL-X-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3HSL

Chain ID: X

ChEMBL ID:
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UniProt ID: Q77ZG5

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptAll
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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3738493.553445
FMO2-HF: Nuclear repulsion	3631446.50217
FMO2-HF: Total energy	-107047.051275
FMO2-MP2: Total energy	-107363.913596

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(X:4:ASP)

Summations of interaction energy for fragment #1(X: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.
-150.341	-144.001	9.381	-7.448	-8.274	0.025

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.874 / q_NPA : -0.957

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	X	6	HIS	0	-0.003	0.004	2.683	-13.648	-8.212	0.607	-2.622	-3.420	0.022
4	X	7	TYR	0	0.043	0.001	3.860	-10.017	-9.422	0.035	-0.294	-0.335	0.003
5	X	8	GLY	0	0.014	-0.005	7.738	-0.371	-0.371	0.000	0.000	0.000	0.000
6	X	9	VAL	0	-0.035	0.003	10.597	-0.682	-0.682	0.000	0.000	0.000	0.000
7	X	10	ARG	1	0.908	0.937	14.310	-15.094	-15.094	0.000	0.000	0.000	0.000
8	X	11	VAL	0	-0.002	-0.014	17.454	-0.142	-0.142	0.000	0.000	0.000	0.000
9	X	12	ASP	-1	-0.816	-0.909	20.519	12.036	12.036	0.000	0.000	0.000	0.000
10	X	13	VAL	0	0.052	0.009	23.580	-0.501	-0.501	0.000	0.000	0.000	0.000
11	X	14	THR	0	0.007	0.030	25.920	-0.489	-0.489	0.000	0.000	0.000	0.000
12	X	15	LEU	0	-0.036	-0.031	26.641	-0.596	-0.596	0.000	0.000	0.000	0.000
13	X	16	LEU	0	0.012	-0.004	24.155	-0.425	-0.425	0.000	0.000	0.000	0.000
14	X	17	SER	0	-0.014	-0.035	28.425	-0.460	-0.460	0.000	0.000	0.000	0.000
15	X	18	LYS	1	0.877	0.963	31.105	-10.693	-10.693	0.000	0.000	0.000	0.000
16	X	19	ILE	0	0.006	0.001	29.086	-0.354	-0.354	0.000	0.000	0.000	0.000
17	X	20	ARG	1	0.832	0.918	31.776	-10.086	-10.086	0.000	0.000	0.000	0.000
18	X	21	ARG	1	0.918	0.956	32.904	-8.140	-8.140	0.000	0.000	0.000	0.000
19	X	22	VAL	0	0.017	0.009	32.963	-0.214	-0.214	0.000	0.000	0.000	0.000
20	X	23	ASN	0	0.036	0.021	29.472	0.117	0.117	0.000	0.000	0.000	0.000
21	X	24	GLU	-1	-0.837	-0.910	32.286	9.423	9.423	0.000	0.000	0.000	0.000
22	X	25	HIS	0	-0.038	-0.028	34.966	-0.224	-0.224	0.000	0.000	0.000	0.000
23	X	26	ILE	0	0.001	-0.009	30.979	-0.175	-0.175	0.000	0.000	0.000	0.000
24	X	27	LYS	1	0.853	0.934	31.544	-9.192	-9.192	0.000	0.000	0.000	0.000
25	X	28	SER	0	-0.052	-0.024	31.850	0.220	0.220	0.000	0.000	0.000	0.000
26	X	29	ALA	0	0.025	0.017	33.608	0.018	0.018	0.000	0.000	0.000	0.000
27	X	30	THR	0	0.031	0.025	28.597	0.104	0.104	0.000	0.000	0.000	0.000
28	X	31	LYS	1	0.994	1.016	27.851	-9.846	-9.846	0.000	0.000	0.000	0.000
29	X	32	THR	0	-0.021	-0.024	26.825	0.384	0.384	0.000	0.000	0.000	0.000
30	X	33	GLY	0	0.020	0.021	26.665	0.058	0.058	0.000	0.000	0.000	0.000
31	X	34	VAL	0	-0.043	-0.013	21.390	0.387	0.387	0.000	0.000	0.000	0.000
32	X	35	VAL	0	0.006	-0.001	19.435	-0.564	-0.564	0.000	0.000	0.000	0.000
33	X	36	GLN	0	-0.033	-0.007	18.708	0.313	0.313	0.000	0.000	0.000	0.000
34	X	37	VAL	0	0.005	-0.003	14.969	-0.581	-0.581	0.000	0.000	0.000	0.000
35	X	38	HIS	0	-0.030	-0.019	15.741	1.239	1.239	0.000	0.000	0.000	0.000
36	X	39	GLY	0	0.085	0.058	17.549	-0.663	-0.663	0.000	0.000	0.000	0.000
37	X	40	SER	0	0.023	0.014	16.690	1.045	1.045	0.000	0.000	0.000	0.000
38	X	41	ALA	0	0.038	0.005	12.673	-0.087	-0.087	0.000	0.000	0.000	0.000
39	X	42	CYS	0	-0.026	-0.013	14.583	0.944	0.944	0.000	0.000	0.000	0.000
40	X	43	THR	0	0.015	0.003	17.081	-0.340	-0.340	0.000	0.000	0.000	0.000
41	X	44	PRO	0	-0.016	0.023	15.896	-0.824	-0.824	0.000	0.000	0.000	0.000
42	X	45	THR	0	-0.030	-0.026	18.556	-1.105	-1.105	0.000	0.000	0.000	0.000
43	X	46	LEU	0	0.012	0.018	19.793	0.791	0.791	0.000	0.000	0.000	0.000
44	X	47	SER	0	-0.019	-0.041	21.605	-0.690	-0.690	0.000	0.000	0.000	0.000
45	X	48	VAL	0	-0.028	-0.011	22.987	0.500	0.500	0.000	0.000	0.000	0.000
46	X	49	LEU	0	0.002	0.011	24.792	-0.510	-0.510	0.000	0.000	0.000	0.000
47	X	50	SER	0	-0.030	-0.036	27.034	0.284	0.284	0.000	0.000	0.000	0.000
48	X	51	SER	0	0.021	0.030	29.539	-0.106	-0.106	0.000	0.000	0.000	0.000
49	X	52	VAL	0	-0.031	-0.026	32.335	-0.063	-0.063	0.000	0.000	0.000	0.000
50	X	53	GLY	0	0.026	0.029	35.712	-0.156	-0.156	0.000	0.000	0.000	0.000
51	X	54	THR	0	-0.021	-0.029	37.108	0.247	0.247	0.000	0.000	0.000	0.000
52	X	55	ALA	0	0.022	0.017	37.461	0.137	0.137	0.000	0.000	0.000	0.000
53	X	56	GLY	0	0.046	0.021	36.438	-0.140	-0.140	0.000	0.000	0.000	0.000
54	X	57	VAL	0	-0.032	-0.009	29.804	0.197	0.197	0.000	0.000	0.000	0.000
55	X	58	LEU	0	-0.028	-0.002	30.263	-0.122	-0.122	0.000	0.000	0.000	0.000
56	X	59	GLY	0	0.063	0.009	28.840	0.401	0.401	0.000	0.000	0.000	0.000
57	X	60	LEU	0	-0.036	0.001	28.520	-0.363	-0.363	0.000	0.000	0.000	0.000
58	X	61	ARG	1	0.816	0.889	25.602	-10.043	-10.043	0.000	0.000	0.000	0.000
59	X	62	ILE	0	-0.047	-0.018	25.341	-0.582	-0.582	0.000	0.000	0.000	0.000
60	X	63	LYS	1	0.888	0.947	24.137	-11.093	-11.093	0.000	0.000	0.000	0.000
61	X	64	ASN	0	0.039	-0.007	23.664	0.113	0.113	0.000	0.000	0.000	0.000
62	X	65	ALA	0	-0.037	0.000	23.886	0.132	0.132	0.000	0.000	0.000	0.000
63	X	66	LEU	0	-0.023	-0.015	17.781	0.344	0.344	0.000	0.000	0.000	0.000
64	X	67	THR	0	-0.007	-0.002	17.929	-0.698	-0.698	0.000	0.000	0.000	0.000
65	X	68	PRO	0	-0.020	0.012	13.331	0.547	0.547	0.000	0.000	0.000	0.000
66	X	69	LEU	0	-0.014	-0.013	10.926	-1.008	-1.008	0.000	0.000	0.000	0.000
67	X	70	VAL	0	0.012	0.001	11.155	1.950	1.950	0.000	0.000	0.000	0.000
68	X	71	GLY	0	0.017	0.002	8.755	0.251	0.251	0.000	0.000	0.000	0.000
69	X	72	HIS	0	-0.100	-0.039	6.679	3.968	3.968	0.000	0.000	0.000	0.000
70	X	73	THR	0	0.011	0.003	2.969	-12.661	-10.083	0.135	-1.429	-1.285	0.013
71	X	74	GLU	-1	-0.862	-0.909	6.077	33.587	33.587	0.000	0.000	0.000	0.000
72	X	75	GLY	0	0.067	0.009	8.382	-1.020	-1.020	0.000	0.000	0.000	0.000
73	X	76	SER	0	-0.091	-0.039	11.980	-1.165	-1.165	0.000	0.000	0.000	0.000
74	X	77	GLY	0	0.041	0.031	14.498	-1.390	-1.390	0.000	0.000	0.000	0.000
75	X	78	ASP	-1	-0.910	-0.972	15.316	17.183	17.183	0.000	0.000	0.000	0.000
76	X	79	VAL	0	0.006	0.019	11.604	1.414	1.414	0.000	0.000	0.000	0.000
77	X	80	SER	0	-0.036	-0.037	13.505	-2.263	-2.263	0.000	0.000	0.000	0.000
78	X	81	PHE	0	-0.016	0.010	9.133	-0.169	-0.169	0.000	0.000	0.000	0.000
79	X	82	SER	0	0.002	-0.021	14.661	-1.279	-1.279	0.000	0.000	0.000	0.000
80	X	83	PHE	0	0.002	-0.001	16.075	0.506	0.506	0.000	0.000	0.000	0.000
81	X	84	ARG	1	0.871	0.930	18.201	-14.528	-14.528	0.000	0.000	0.000	0.000
82	X	85	ASN	0	-0.037	-0.030	20.009	0.472	0.472	0.000	0.000	0.000	0.000
83	X	86	THR	0	0.013	0.001	22.097	-0.248	-0.248	0.000	0.000	0.000	0.000
84	X	87	SER	0	-0.005	-0.005	18.365	-0.058	-0.058	0.000	0.000	0.000	0.000
85	X	88	VAL	0	0.058	0.009	21.094	-0.538	-0.538	0.000	0.000	0.000	0.000
86	X	89	GLY	0	0.011	0.007	22.710	0.270	0.270	0.000	0.000	0.000	0.000
87	X	90	SER	0	-0.030	0.002	21.563	0.127	0.127	0.000	0.000	0.000	0.000
88	X	91	GLY	0	-0.005	0.001	23.902	-0.250	-0.250	0.000	0.000	0.000	0.000
89	X	92	PHE	0	0.021	0.000	20.172	0.037	0.037	0.000	0.000	0.000	0.000
90	X	93	THR	0	-0.039	-0.020	23.810	-0.169	-0.169	0.000	0.000	0.000	0.000
91	X	94	HIS	0	0.047	0.034	16.809	-0.219	-0.219	0.000	0.000	0.000	0.000
92	X	95	THR	0	0.013	-0.006	22.266	-0.173	-0.173	0.000	0.000	0.000	0.000
93	X	96	ARG	1	0.821	0.899	25.426	-11.003	-11.003	0.000	0.000	0.000	0.000
94	X	97	GLU	-1	-0.762	-0.853	23.436	11.501	11.501	0.000	0.000	0.000	0.000
95	X	98	LEU	0	0.013	0.011	20.200	-0.042	-0.042	0.000	0.000	0.000	0.000
96	X	99	PHE	0	-0.020	-0.001	24.341	-0.202	-0.202	0.000	0.000	0.000	0.000
97	X	100	GLY	0	0.036	0.017	27.258	-0.589	-0.589	0.000	0.000	0.000	0.000
98	X	101	ALA	0	-0.056	-0.042	28.988	0.043	0.043	0.000	0.000	0.000	0.000
99	X	102	ASN	0	0.001	0.010	30.875	-0.307	-0.307	0.000	0.000	0.000	0.000
100	X	103	VAL	0	-0.012	-0.004	24.916	0.144	0.144	0.000	0.000	0.000	0.000
101	X	104	LEU	0	0.001	0.021	26.394	-0.172	-0.172	0.000	0.000	0.000	0.000
102	X	105	ASP	-1	-0.803	-0.891	21.880	14.955	14.955	0.000	0.000	0.000	0.000
103	X	106	ALA	0	-0.023	-0.016	20.400	-0.025	-0.025	0.000	0.000	0.000	0.000
104	X	107	GLY	0	0.027	0.021	16.692	0.122	0.122	0.000	0.000	0.000	0.000
105	X	108	ILE	0	-0.062	-0.019	13.931	-0.346	-0.346	0.000	0.000	0.000	0.000
106	X	109	ALA	0	-0.016	-0.010	9.422	1.023	1.023	0.000	0.000	0.000	0.000
107	X	110	PHE	0	-0.007	-0.004	8.825	-3.002	-3.002	0.000	0.000	0.000	0.000
108	X	111	TYR	0	0.046	0.009	4.151	3.021	3.293	-0.001	-0.086	-0.186	0.000
109	X	112	ARG	1	0.914	0.967	1.930	-38.387	-40.928	8.605	-3.017	-3.048	-0.013
110	X	123	PRO	0	0.020	-0.001	5.802	0.098	0.098	0.000	0.000	0.000	0.000
111	X	124	GLN	0	0.015	0.020	7.353	-2.026	-2.026	0.000	0.000	0.000	0.000
112	X	125	PHE	0	-0.029	-0.007	6.206	-3.385	-3.385	0.000	0.000	0.000	0.000
113	X	126	VAL	0	0.030	0.020	9.343	1.850	1.850	0.000	0.000	0.000	0.000
114	X	127	ARG	1	0.891	0.949	9.357	-27.930	-27.930	0.000	0.000	0.000	0.000
115	X	128	THR	0	-0.007	-0.017	12.727	0.788	0.788	0.000	0.000	0.000	0.000
116	X	129	THR	0	-0.052	-0.024	14.989	-0.092	-0.092	0.000	0.000	0.000	0.000
117	X	130	ILE	0	-0.012	-0.004	17.453	-0.046	-0.046	0.000	0.000	0.000	0.000
118	X	131	SER	0	0.050	0.023	21.240	0.131	0.131	0.000	0.000	0.000	0.000
119	X	132	TYR	0	-0.055	-0.061	23.452	-0.007	-0.007	0.000	0.000	0.000	0.000
120	X	133	GLY	0	-0.002	0.005	27.140	0.064	0.064	0.000	0.000	0.000	0.000
121	X	134	ASP	-1	-0.821	-0.884	30.120	10.445	10.445	0.000	0.000	0.000	0.000
122	X	135	ASN	0	0.015	0.008	26.423	0.505	0.505	0.000	0.000	0.000	0.000
123	X	136	LEU	0	-0.067	-0.045	26.876	0.021	0.021	0.000	0.000	0.000	0.000
124	X	137	THR	0	-0.019	-0.022	25.742	0.442	0.442	0.000	0.000	0.000	0.000
125	X	138	SER	0	-0.032	-0.022	21.313	0.384	0.384	0.000	0.000	0.000	0.000
126	X	139	THR	0	-0.019	-0.001	20.578	-0.261	-0.261	0.000	0.000	0.000	0.000
127	X	140	VAL	0	-0.016	-0.016	14.811	0.736	0.736	0.000	0.000	0.000	0.000
128	X	141	HIS	0	0.010	0.019	16.668	0.273	0.273	0.000	0.000	0.000	0.000
129	X	142	LYS	1	0.978	0.972	10.821	-21.826	-21.826	0.000	0.000	0.000	0.000
130	X	143	SER	0	-0.027	-0.012	13.129	-1.721	-1.721	0.000	0.000	0.000	0.000
131	X	144	VAL	0	0.021	0.017	12.207	1.708	1.708	0.000	0.000	0.000	0.000
132	X	145	VAL	0	-0.039	-0.009	11.416	-1.241	-1.241	0.000	0.000	0.000	0.000
133	X	146	ASP	-1	-0.756	-0.871	13.837	15.835	15.835	0.000	0.000	0.000	0.000
134	X	147	GLN	0	-0.048	-0.020	16.892	-0.639	-0.639	0.000	0.000	0.000	0.000
135	X	148	LYS	1	1.002	0.990	15.880	-18.202	-18.202	0.000	0.000	0.000	0.000
136	X	149	GLY	0	0.016	0.018	18.319	-0.043	-0.043	0.000	0.000	0.000	0.000
137	X	150	ILE	0	-0.048	-0.018	21.774	-0.635	-0.635	0.000	0.000	0.000	0.000
138	X	151	LEU	0	0.081	0.040	20.631	0.617	0.617	0.000	0.000	0.000	0.000
139	X	152	PRO	0	0.054	0.045	19.984	-0.640	-0.640	0.000	0.000	0.000	0.000
140	X	153	PHE	0	-0.029	-0.034	22.972	-0.141	-0.141	0.000	0.000	0.000	0.000
141	X	154	HIS	0	0.011	0.012	26.448	-0.483	-0.483	0.000	0.000	0.000	0.000
142	X	155	ASP	-1	-0.776	-0.881	26.647	10.846	10.846	0.000	0.000	0.000	0.000
143	X	156	ARG	1	0.916	0.954	23.625	-12.121	-12.121	0.000	0.000	0.000	0.000
144	X	157	MET	0	-0.011	-0.003	29.457	-0.307	-0.307	0.000	0.000	0.000	0.000
145	X	158	GLU	-1	-0.816	-0.872	31.637	9.641	9.641	0.000	0.000	0.000	0.000
146	X	159	ALA	0	-0.008	-0.012	34.331	-0.171	-0.171	0.000	0.000	0.000	0.000
147	X	160	GLY	0	0.026	0.017	36.918	-0.033	-0.033	0.000	0.000	0.000	0.000
148	X	161	GLY	0	-0.018	-0.003	39.954	-0.231	-0.231	0.000	0.000	0.000	0.000
149	X	162	ARG	1	0.898	0.917	41.852	-6.675	-6.675	0.000	0.000	0.000	0.000
150	X	163	THR	0	-0.002	0.009	40.380	-0.158	-0.158	0.000	0.000	0.000	0.000
151	X	164	THR	0	0.071	0.048	43.554	-0.043	-0.043	0.000	0.000	0.000	0.000
152	X	165	ARG	1	0.754	0.863	43.281	-7.177	-7.177	0.000	0.000	0.000	0.000
153	X	166	LEU	0	0.018	0.013	45.626	-0.178	-0.178	0.000	0.000	0.000	0.000
154	X	167	LEU	0	-0.026	-0.016	44.825	0.200	0.200	0.000	0.000	0.000	0.000
155	X	168	LEU	0	0.012	0.018	47.317	-0.161	-0.161	0.000	0.000	0.000	0.000
156	X	169	CYS	0	-0.108	-0.041	48.684	0.068	0.068	0.000	0.000	0.000	0.000
157	X	170	GLY	0	0.025	-0.003	50.347	-0.008	-0.008	0.000	0.000	0.000	0.000
158	X	171	LYS	1	0.875	0.925	51.324	-5.783	-5.783	0.000	0.000	0.000	0.000
159	X	172	THR	0	-0.015	-0.033	52.936	-0.080	-0.080	0.000	0.000	0.000	0.000
160	X	173	GLY	0	0.045	0.027	49.448	0.017	0.017	0.000	0.000	0.000	0.000
161	X	174	ALA	0	-0.006	-0.003	50.165	0.055	0.055	0.000	0.000	0.000	0.000
162	X	175	PHE	0	0.034	-0.004	51.532	-0.003	-0.003	0.000	0.000	0.000	0.000
163	X	176	LEU	0	0.017	0.024	49.017	-0.070	-0.070	0.000	0.000	0.000	0.000
164	X	177	LEU	0	0.029	0.012	45.695	-0.001	-0.001	0.000	0.000	0.000	0.000
165	X	178	LYS	1	0.832	0.934	49.801	-5.738	-5.738	0.000	0.000	0.000	0.000
166	X	179	TRP	0	0.006	0.001	52.780	0.028	0.028	0.000	0.000	0.000	0.000
167	X	180	LEU	0	0.055	0.025	47.917	-0.030	-0.030	0.000	0.000	0.000	0.000
168	X	181	ARG	1	0.922	0.955	47.671	-6.613	-6.613	0.000	0.000	0.000	0.000
169	X	182	GLN	0	-0.055	-0.024	50.773	0.014	0.014	0.000	0.000	0.000	0.000
170	X	183	GLN	0	0.019	0.019	52.776	-0.177	-0.177	0.000	0.000	0.000	0.000
171	X	184	LYS	1	0.828	0.909	44.624	-7.049	-7.049	0.000	0.000	0.000	0.000
172	X	185	THR	0	-0.003	-0.004	50.318	-0.137	-0.137	0.000	0.000	0.000	0.000
173	X	186	LYS	1	0.915	0.941	49.351	-5.820	-5.820	0.000	0.000	0.000	0.000
174	X	187	GLU	-1	-0.850	-0.898	45.891	7.069	7.069	0.000	0.000	0.000	0.000
175	X	188	ASP	-1	-0.776	-0.857	43.559	7.269	7.269	0.000	0.000	0.000	0.000
176	X	189	GLN	0	-0.027	-0.027	46.540	-0.208	-0.208	0.000	0.000	0.000	0.000
177	X	190	THR	0	0.014	0.007	45.924	0.110	0.110	0.000	0.000	0.000	0.000
178	X	191	VAL	0	-0.046	-0.016	47.453	-0.186	-0.186	0.000	0.000	0.000	0.000
179	X	192	THR	0	-0.018	-0.013	47.923	0.113	0.113	0.000	0.000	0.000	0.000
180	X	193	VAL	0	-0.014	-0.028	47.230	-0.075	-0.075	0.000	0.000	0.000	0.000
181	X	194	SER	0	0.005	0.007	49.082	0.044	0.044	0.000	0.000	0.000	0.000
182	X	195	VAL	0	-0.027	-0.022	48.640	-0.024	-0.024	0.000	0.000	0.000	0.000
183	X	196	SER	0	-0.011	-0.008	51.810	-0.002	-0.002	0.000	0.000	0.000	0.000
184	X	197	GLU	-1	-0.920	-0.984	53.559	6.079	6.079	0.000	0.000	0.000	0.000
185	X	198	THR	0	-0.027	-0.012	55.305	-0.080	-0.080	0.000	0.000	0.000	0.000
186	X	199	LEU	0	0.003	0.009	58.815	-0.099	-0.099	0.000	0.000	0.000	0.000
187	X	200	SER	0	0.021	0.027	55.956	0.075	0.075	0.000	0.000	0.000	0.000
188	X	201	ILE	0	0.011	-0.001	56.043	-0.018	-0.018	0.000	0.000	0.000	0.000
189	X	202	VAL	0	-0.034	-0.002	50.142	0.074	0.074	0.000	0.000	0.000	0.000
190	X	203	THR	0	-0.066	-0.033	53.054	-0.114	-0.114	0.000	0.000	0.000	0.000
191	X	204	PHE	0	0.036	0.010	47.756	0.153	0.153	0.000	0.000	0.000	0.000
192	X	205	SER	0	0.015	0.006	52.639	-0.156	-0.156	0.000	0.000	0.000	0.000
193	X	206	LEU	0	0.030	0.013	50.946	0.147	0.147	0.000	0.000	0.000	0.000
194	X	207	GLY	0	0.074	0.040	53.875	-0.087	-0.087	0.000	0.000	0.000	0.000
195	X	208	GLY	0	-0.004	-0.002	55.728	-0.057	-0.057	0.000	0.000	0.000	0.000
196	X	209	VAL	0	-0.035	0.005	57.053	-0.108	-0.108	0.000	0.000	0.000	0.000
197	X	210	SER	0	0.007	-0.021	56.547	0.087	0.087	0.000	0.000	0.000	0.000
198	X	211	LYS	1	0.827	0.928	54.587	-5.904	-5.904	0.000	0.000	0.000	0.000
199	X	212	ILE	0	0.063	0.032	55.777	0.102	0.102	0.000	0.000	0.000	0.000
200	X	213	ILE	0	-0.053	-0.045	52.341	0.000	0.000	0.000	0.000	0.000	0.000
201	X	214	ASP	-1	-0.863	-0.905	55.379	5.589	5.589	0.000	0.000	0.000	0.000
202	X	215	PHE	0	-0.047	-0.033	52.908	0.098	0.098	0.000	0.000	0.000	0.000
203	X	216	LYS	1	0.849	0.901	54.773	-5.947	-5.947	0.000	0.000	0.000	0.000
204	X	217	PRO	0	0.062	0.037	53.511	0.156	0.156	0.000	0.000	0.000	0.000
205	X	218	GLU	-1	-0.841	-0.911	50.989	6.014	6.014	0.000	0.000	0.000	0.000
206	X	219	THR	0	0.024	0.015	52.435	0.054	0.054	0.000	0.000	0.000	0.000
207	X	220	LYS	1	0.814	0.906	50.226	-6.319	-6.319	0.000	0.000	0.000	0.000
208	X	221	PRO	0	0.050	0.011	48.244	0.094	0.094	0.000	0.000	0.000	0.000
209	X	222	VAL	0	0.003	0.008	45.762	0.025	0.025	0.000	0.000	0.000	0.000
210	X	223	SER	0	0.039	0.034	40.501	0.012	0.012	0.000	0.000	0.000	0.000
211	X	224	GLY	0	0.027	0.015	39.854	0.071	0.071	0.000	0.000	0.000	0.000
212	X	225	TRP	0	0.025	-0.019	39.054	-0.356	-0.356	0.000	0.000	0.000	0.000
213	X	226	ASP	-1	-0.821	-0.890	41.302	7.641	7.641	0.000	0.000	0.000	0.000
214	X	227	GLY	0	0.066	0.036	44.031	-0.057	-0.057	0.000	0.000	0.000	0.000
215	X	228	LEU	0	0.005	0.012	45.419	-0.187	-0.187	0.000	0.000	0.000	0.000
216	X	229	LYS	1	0.738	0.853	41.376	-7.757	-7.757	0.000	0.000	0.000	0.000
217	X	230	GLY	0	0.063	0.041	48.193	-0.009	-0.009	0.000	0.000	0.000	0.000
218	X	231	LYS	1	0.920	0.960	44.395	-7.384	-7.384	0.000	0.000	0.000	0.000
219	X	232	LYS	1	0.937	0.950	50.720	-5.748	-5.748	0.000	0.000	0.000	0.000
220	X	233	SER	0	-0.035	-0.030	53.162	-0.086	-0.086	0.000	0.000	0.000	0.000
221	X	234	VAL	0	0.036	0.032	54.758	-0.089	-0.089	0.000	0.000	0.000	0.000
222	X	235	ASP	-1	-0.702	-0.818	52.437	6.216	6.216	0.000	0.000	0.000	0.000
223	X	236	VAL	0	0.025	0.005	50.465	-0.116	-0.116	0.000	0.000	0.000	0.000
224	X	237	GLY	0	0.036	0.017	49.081	0.152	0.152	0.000	0.000	0.000	0.000
225	X	238	VAL	0	-0.031	-0.012	47.365	-0.109	-0.109	0.000	0.000	0.000	0.000
226	X	239	VAL	0	0.022	0.002	48.505	0.137	0.137	0.000	0.000	0.000	0.000
227	X	240	HIS	0	0.035	0.036	48.513	-0.098	-0.098	0.000	0.000	0.000	0.000
228	X	241	THR	0	0.021	0.008	49.399	0.021	0.021	0.000	0.000	0.000	0.000
229	X	242	ASP	-1	-0.831	-0.899	50.343	5.975	5.975	0.000	0.000	0.000	0.000
230	X	243	ALA	0	-0.034	-0.012	47.525	0.112	0.112	0.000	0.000	0.000	0.000
231	X	244	LEU	0	-0.005	-0.019	48.444	-0.120	-0.120	0.000	0.000	0.000	0.000
232	X	245	SER	0	-0.016	-0.001	44.567	0.183	0.183	0.000	0.000	0.000	0.000
233	X	246	ARG	1	0.856	0.924	45.745	-6.894	-6.894	0.000	0.000	0.000	0.000
234	X	247	VAL	0	0.019	0.019	42.498	0.153	0.153	0.000	0.000	0.000	0.000
235	X	248	SER	0	0.016	-0.013	41.441	-0.135	-0.135	0.000	0.000	0.000	0.000
236	X	249	LEU	0	0.016	0.010	43.556	0.063	0.063	0.000	0.000	0.000	0.000
237	X	250	GLU	-1	-0.885	-0.938	41.310	7.651	7.651	0.000	0.000	0.000	0.000
238	X	251	SER	0	-0.024	-0.040	38.639	0.048	0.048	0.000	0.000	0.000	0.000
239	X	252	LEU	0	0.036	0.023	40.588	0.111	0.111	0.000	0.000	0.000	0.000
240	X	253	ILE	0	-0.053	-0.027	43.162	-0.008	-0.008	0.000	0.000	0.000	0.000
241	X	254	ALA	0	-0.036	-0.017	39.060	0.005	0.005	0.000	0.000	0.000	0.000
242	X	255	ALA	0	0.043	0.028	38.890	0.092	0.092	0.000	0.000	0.000	0.000
243	X	256	LEU	0	0.009	-0.004	39.903	0.050	0.050	0.000	0.000	0.000	0.000
244	X	257	ARG	1	0.926	0.966	41.963	-7.657	-7.657	0.000	0.000	0.000	0.000
245	X	258	LEU	0	0.006	0.010	36.006	0.023	0.023	0.000	0.000	0.000	0.000
246	X	259	CYS	0	-0.018	0.003	38.130	0.194	0.194	0.000	0.000	0.000	0.000
247	X	260	LYS	1	0.805	0.892	39.210	-7.505	-7.505	0.000	0.000	0.000	0.000
248	X	261	VAL	0	0.030	0.032	36.883	-0.190	-0.190	0.000	0.000	0.000	0.000
249	X	262	PRO	0	0.016	0.001	40.362	-0.062	-0.062	0.000	0.000	0.000	0.000
250	X	263	GLY	0	0.005	0.002	41.986	0.116	0.116	0.000	0.000	0.000	0.000
251	X	264	TRP	0	-0.003	0.013	34.147	0.131	0.131	0.000	0.000	0.000	0.000
252	X	265	PHE	0	0.014	0.005	34.704	0.006	0.006	0.000	0.000	0.000	0.000
253	X	266	THR	0	0.001	-0.009	40.622	-0.221	-0.221	0.000	0.000	0.000	0.000
254	X	267	PRO	0	0.003	0.008	41.971	0.077	0.077	0.000	0.000	0.000	0.000
255	X	268	GLY	0	-0.015	0.015	41.917	-0.226	-0.226	0.000	0.000	0.000	0.000
256	X	269	LEU	0	-0.054	-0.018	41.913	0.173	0.173	0.000	0.000	0.000	0.000
257	X	270	ILE	0	0.035	0.003	38.500	-0.166	-0.166	0.000	0.000	0.000	0.000
258	X	271	TRP	0	0.041	0.016	40.997	0.178	0.178	0.000	0.000	0.000	0.000
259	X	272	HIS	1	0.832	0.889	35.577	-8.804	-8.804	0.000	0.000	0.000	0.000
260	X	273	SER	0	0.013	0.005	40.110	-0.138	-0.138	0.000	0.000	0.000	0.000
261	X	274	ASN	0	-0.043	-0.032	35.400	-0.023	-0.023	0.000	0.000	0.000	0.000
262	X	275	GLU	-1	-0.872	-0.927	38.176	7.704	7.704	0.000	0.000	0.000	0.000
263	X	276	ILE	0	-0.031	-0.007	34.873	0.111	0.111	0.000	0.000	0.000	0.000
264	X	277	LEU	0	-0.009	0.009	39.099	-0.082	-0.082	0.000	0.000	0.000	0.000
265	X	278	GLU	-1	-0.808	-0.857	34.734	9.323	9.323	0.000	0.000	0.000	0.000
266	X	279	VAL	0	-0.005	-0.010	38.369	-0.282	-0.282	0.000	0.000	0.000	0.000
267	X	280	GLU	-1	-0.807	-0.924	35.214	9.275	9.275	0.000	0.000	0.000	0.000
268	X	281	GLY	0	-0.017	-0.013	37.199	-0.282	-0.282	0.000	0.000	0.000	0.000
269	X	282	VAL	0	0.003	0.010	38.055	0.156	0.156	0.000	0.000	0.000	0.000
270	X	283	PRO	0	0.020	0.006	38.420	-0.150	-0.150	0.000	0.000	0.000	0.000
271	X	284	THR	0	-0.107	-0.076	40.345	-0.290	-0.290	0.000	0.000	0.000	0.000
272	X	285	GLY	0	0.042	0.038	41.349	-0.180	-0.180	0.000	0.000	0.000	0.000
273	X	286	CYS	0	-0.030	-0.029	40.490	0.035	0.035	0.000	0.000	0.000	0.000
274	X	287	GLN	0	0.022	0.012	36.465	0.198	0.198	0.000	0.000	0.000	0.000
275	X	288	SER	0	-0.001	-0.003	34.446	0.162	0.162	0.000	0.000	0.000	0.000
276	X	289	GLY	0	0.012	0.017	33.823	0.101	0.101	0.000	0.000	0.000	0.000
277	X	290	ASP	-1	-0.814	-0.891	28.292	11.366	11.366	0.000	0.000	0.000	0.000
278	X	291	VAL	0	-0.077	-0.051	28.823	0.411	0.411	0.000	0.000	0.000	0.000
279	X	292	LYS	1	0.842	0.923	30.476	-10.489	-10.489	0.000	0.000	0.000	0.000
280	X	293	LEU	0	-0.013	-0.021	31.012	0.376	0.376	0.000	0.000	0.000	0.000
281	X	294	SER	0	-0.038	-0.040	32.943	-0.246	-0.246	0.000	0.000	0.000	0.000
282	X	295	VAL	0	0.004	-0.016	33.553	0.270	0.270	0.000	0.000	0.000	0.000
283	X	296	LEU	0	0.021	0.023	31.794	-0.297	-0.297	0.000	0.000	0.000	0.000
284	X	297	LEU	0	-0.038	-0.027	35.608	0.095	0.095	0.000	0.000	0.000	0.000
285	X	298	LEU	0	0.004	-0.008	34.618	0.011	0.011	0.000	0.000	0.000	0.000
286	X	299	GLU	-1	-0.724	-0.860	38.754	6.950	6.950	0.000	0.000	0.000	0.000
287	X	300	VAL	0	-0.065	-0.020	41.006	0.052	0.052	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

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