FMO DATABASE

FMODB ID: 82R4Y

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	OptHSide
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	-3736646.888644
FMO2-HF: Nuclear repulsion	3629601.134405
FMO2-HF: Total energy	-107045.75424
FMO2-MP2: Total energy	-107362.781752

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.
-138.542	-131.269	0.713	-3.229	-4.759	0.007

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 : -0.925 / q_NPA : -0.970

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	-0.014	0.002	3.080	-9.150	-5.033	0.102	-1.928	-2.291	0.014
4	X	7	TYR	0	0.026	-0.004	4.485	-6.925	-6.638	0.003	-0.073	-0.217	0.000
5	X	8	GLY	0	0.006	0.003	8.254	-1.069	-1.069	0.000	0.000	0.000	0.000
6	X	9	VAL	0	-0.037	-0.005	10.927	-0.718	-0.718	0.000	0.000	0.000	0.000
7	X	10	ARG	1	0.916	0.943	14.621	-14.742	-14.742	0.000	0.000	0.000	0.000
8	X	11	VAL	0	-0.018	-0.025	17.631	-0.334	-0.334	0.000	0.000	0.000	0.000
9	X	12	ASP	-1	-0.824	-0.913	20.717	11.948	11.948	0.000	0.000	0.000	0.000
10	X	13	VAL	0	0.054	-0.002	23.603	-0.520	-0.520	0.000	0.000	0.000	0.000
11	X	14	THR	0	0.023	0.031	26.074	-0.434	-0.434	0.000	0.000	0.000	0.000
12	X	15	LEU	0	-0.031	-0.027	26.720	-0.638	-0.638	0.000	0.000	0.000	0.000
13	X	16	LEU	0	0.015	0.001	24.312	-0.375	-0.375	0.000	0.000	0.000	0.000
14	X	17	SER	0	-0.015	-0.021	28.792	-0.429	-0.429	0.000	0.000	0.000	0.000
15	X	18	LYS	1	0.886	0.961	31.336	-10.555	-10.555	0.000	0.000	0.000	0.000
16	X	19	ILE	0	0.015	0.007	29.920	-0.341	-0.341	0.000	0.000	0.000	0.000
17	X	20	ARG	1	0.846	0.935	32.024	-9.856	-9.856	0.000	0.000	0.000	0.000
18	X	21	ARG	1	0.915	0.951	32.968	-8.096	-8.096	0.000	0.000	0.000	0.000
19	X	22	VAL	0	0.020	0.008	33.533	-0.193	-0.193	0.000	0.000	0.000	0.000
20	X	23	ASN	0	0.025	0.015	29.193	0.123	0.123	0.000	0.000	0.000	0.000
21	X	24	GLU	-1	-0.835	-0.910	32.391	9.366	9.366	0.000	0.000	0.000	0.000
22	X	25	HIS	0	-0.071	-0.034	34.866	-0.194	-0.194	0.000	0.000	0.000	0.000
23	X	26	ILE	0	0.004	-0.008	31.010	-0.163	-0.163	0.000	0.000	0.000	0.000
24	X	27	LYS	1	0.863	0.943	31.635	-9.043	-9.043	0.000	0.000	0.000	0.000
25	X	28	SER	0	-0.039	-0.018	31.715	0.220	0.220	0.000	0.000	0.000	0.000
26	X	29	ALA	0	0.022	0.009	33.153	0.071	0.071	0.000	0.000	0.000	0.000
27	X	30	THR	0	0.054	0.039	28.469	0.081	0.081	0.000	0.000	0.000	0.000
28	X	31	LYS	1	0.994	1.026	27.863	-9.611	-9.611	0.000	0.000	0.000	0.000
29	X	32	THR	0	-0.030	-0.033	26.998	0.377	0.377	0.000	0.000	0.000	0.000
30	X	33	GLY	0	0.014	0.000	26.674	0.031	0.031	0.000	0.000	0.000	0.000
31	X	34	VAL	0	-0.073	-0.031	21.488	0.351	0.351	0.000	0.000	0.000	0.000
32	X	35	VAL	0	-0.020	-0.008	19.556	-0.520	-0.520	0.000	0.000	0.000	0.000
33	X	36	GLN	0	-0.036	-0.029	19.084	0.319	0.319	0.000	0.000	0.000	0.000
34	X	37	VAL	0	0.015	0.008	15.492	-0.619	-0.619	0.000	0.000	0.000	0.000
35	X	38	HIS	0	-0.014	-0.020	16.516	1.018	1.018	0.000	0.000	0.000	0.000
36	X	39	GLY	0	0.065	0.058	18.333	-0.734	-0.734	0.000	0.000	0.000	0.000
37	X	40	SER	0	0.065	0.030	17.567	0.957	0.957	0.000	0.000	0.000	0.000
38	X	41	ALA	0	0.051	0.020	13.492	0.116	0.116	0.000	0.000	0.000	0.000
39	X	42	CYS	0	-0.034	-0.014	15.356	0.850	0.850	0.000	0.000	0.000	0.000
40	X	43	THR	0	0.030	0.003	17.925	-0.156	-0.156	0.000	0.000	0.000	0.000
41	X	44	PRO	0	-0.036	0.017	16.473	-0.798	-0.798	0.000	0.000	0.000	0.000
42	X	45	THR	0	-0.034	-0.042	19.268	-0.939	-0.939	0.000	0.000	0.000	0.000
43	X	46	LEU	0	0.020	0.021	20.443	0.705	0.705	0.000	0.000	0.000	0.000
44	X	47	SER	0	-0.001	-0.007	22.163	-0.739	-0.739	0.000	0.000	0.000	0.000
45	X	48	VAL	0	-0.034	-0.008	23.293	0.561	0.561	0.000	0.000	0.000	0.000
46	X	49	LEU	0	0.000	0.004	25.154	-0.502	-0.502	0.000	0.000	0.000	0.000
47	X	50	SER	0	0.008	-0.019	27.294	0.283	0.283	0.000	0.000	0.000	0.000
48	X	51	SER	0	0.024	0.039	29.594	-0.099	-0.099	0.000	0.000	0.000	0.000
49	X	52	VAL	0	-0.043	-0.028	32.542	-0.056	-0.056	0.000	0.000	0.000	0.000
50	X	53	GLY	0	0.007	0.024	35.979	-0.171	-0.171	0.000	0.000	0.000	0.000
51	X	54	THR	0	0.001	-0.013	37.185	0.245	0.245	0.000	0.000	0.000	0.000
52	X	55	ALA	0	0.021	0.021	37.165	0.200	0.200	0.000	0.000	0.000	0.000
53	X	56	GLY	0	0.055	0.031	36.535	-0.144	-0.144	0.000	0.000	0.000	0.000
54	X	57	VAL	0	-0.041	-0.019	30.138	0.233	0.233	0.000	0.000	0.000	0.000
55	X	58	LEU	0	-0.001	0.006	30.905	-0.134	-0.134	0.000	0.000	0.000	0.000
56	X	59	GLY	0	0.055	0.018	29.269	0.405	0.405	0.000	0.000	0.000	0.000
57	X	60	LEU	0	-0.023	0.005	28.967	-0.376	-0.376	0.000	0.000	0.000	0.000
58	X	61	ARG	1	0.821	0.880	26.198	-9.894	-9.894	0.000	0.000	0.000	0.000
59	X	62	ILE	0	-0.029	-0.025	25.781	-0.549	-0.549	0.000	0.000	0.000	0.000
60	X	63	LYS	1	0.843	0.931	24.638	-10.959	-10.959	0.000	0.000	0.000	0.000
61	X	64	ASN	0	-0.006	-0.030	24.020	0.151	0.151	0.000	0.000	0.000	0.000
62	X	65	ALA	0	0.042	0.032	23.769	-0.214	-0.214	0.000	0.000	0.000	0.000
63	X	66	LEU	0	-0.051	-0.025	18.454	0.343	0.343	0.000	0.000	0.000	0.000
64	X	67	THR	0	0.010	0.015	18.154	-0.574	-0.574	0.000	0.000	0.000	0.000
65	X	68	PRO	0	0.002	0.020	13.574	0.506	0.506	0.000	0.000	0.000	0.000
66	X	69	LEU	0	-0.021	-0.011	11.217	-0.978	-0.978	0.000	0.000	0.000	0.000
67	X	70	VAL	0	0.013	-0.005	11.390	1.757	1.757	0.000	0.000	0.000	0.000
68	X	71	GLY	0	0.011	0.006	9.252	0.728	0.728	0.000	0.000	0.000	0.000
69	X	72	HIS	0	-0.070	-0.021	7.090	3.775	3.775	0.000	0.000	0.000	0.000
70	X	73	THR	0	0.016	-0.003	3.811	-8.413	-7.712	0.011	-0.290	-0.423	0.002
71	X	74	GLU	-1	-0.856	-0.912	6.851	31.827	31.827	0.000	0.000	0.000	0.000
72	X	75	GLY	0	0.079	0.027	9.078	-1.254	-1.254	0.000	0.000	0.000	0.000
73	X	76	SER	0	-0.105	-0.044	12.645	-1.115	-1.115	0.000	0.000	0.000	0.000
74	X	77	GLY	0	0.018	0.015	15.044	-1.281	-1.281	0.000	0.000	0.000	0.000
75	X	78	ASP	-1	-0.914	-0.985	16.168	16.556	16.556	0.000	0.000	0.000	0.000
76	X	79	VAL	0	-0.002	0.011	12.442	1.699	1.699	0.000	0.000	0.000	0.000
77	X	80	SER	0	-0.037	-0.025	13.921	-2.181	-2.181	0.000	0.000	0.000	0.000
78	X	81	PHE	0	-0.040	0.000	9.705	0.330	0.330	0.000	0.000	0.000	0.000
79	X	82	SER	0	0.023	-0.005	15.037	-1.209	-1.209	0.000	0.000	0.000	0.000
80	X	83	PHE	0	0.055	0.023	16.176	0.311	0.311	0.000	0.000	0.000	0.000
81	X	84	ARG	1	0.929	0.963	18.288	-14.572	-14.572	0.000	0.000	0.000	0.000
82	X	85	ASN	0	-0.098	-0.056	20.219	0.300	0.300	0.000	0.000	0.000	0.000
83	X	86	THR	0	0.049	0.027	22.263	-0.133	-0.133	0.000	0.000	0.000	0.000
84	X	87	SER	0	-0.006	-0.005	18.175	-0.227	-0.227	0.000	0.000	0.000	0.000
85	X	88	VAL	0	0.058	0.012	21.060	-0.501	-0.501	0.000	0.000	0.000	0.000
86	X	89	GLY	0	-0.006	0.007	22.342	0.365	0.365	0.000	0.000	0.000	0.000
87	X	90	SER	0	-0.047	-0.031	21.400	0.022	0.022	0.000	0.000	0.000	0.000
88	X	91	GLY	0	0.038	0.028	23.822	-0.416	-0.416	0.000	0.000	0.000	0.000
89	X	92	PHE	0	0.013	-0.011	19.704	0.097	0.097	0.000	0.000	0.000	0.000
90	X	93	THR	0	-0.048	-0.021	23.064	-0.009	-0.009	0.000	0.000	0.000	0.000
91	X	94	HIS	0	0.060	0.043	16.582	-0.326	-0.326	0.000	0.000	0.000	0.000
92	X	95	THR	0	0.044	0.010	22.093	-0.203	-0.203	0.000	0.000	0.000	0.000
93	X	96	ARG	1	0.834	0.905	25.118	-10.968	-10.968	0.000	0.000	0.000	0.000
94	X	97	GLU	-1	-0.775	-0.865	23.235	11.324	11.324	0.000	0.000	0.000	0.000
95	X	98	LEU	0	-0.040	-0.017	20.265	-0.015	-0.015	0.000	0.000	0.000	0.000
96	X	99	PHE	0	-0.007	-0.004	24.400	-0.158	-0.158	0.000	0.000	0.000	0.000
97	X	100	GLY	0	0.008	0.013	27.461	-0.552	-0.552	0.000	0.000	0.000	0.000
98	X	101	ALA	0	-0.018	-0.022	29.279	0.061	0.061	0.000	0.000	0.000	0.000
99	X	102	ASN	0	0.000	0.001	31.057	-0.100	-0.100	0.000	0.000	0.000	0.000
100	X	103	VAL	0	-0.009	0.001	24.924	0.145	0.145	0.000	0.000	0.000	0.000
101	X	104	LEU	0	-0.012	0.006	25.860	-0.208	-0.208	0.000	0.000	0.000	0.000
102	X	105	ASP	-1	-0.806	-0.912	21.632	14.357	14.357	0.000	0.000	0.000	0.000
103	X	106	ALA	0	-0.027	-0.012	20.165	-0.026	-0.026	0.000	0.000	0.000	0.000
104	X	107	GLY	0	0.012	0.019	16.390	0.107	0.107	0.000	0.000	0.000	0.000
105	X	108	ILE	0	-0.046	-0.023	14.020	-0.357	-0.357	0.000	0.000	0.000	0.000
106	X	109	ALA	0	-0.022	-0.015	9.203	0.872	0.872	0.000	0.000	0.000	0.000
107	X	110	PHE	0	-0.001	-0.008	9.119	-2.759	-2.759	0.000	0.000	0.000	0.000
108	X	111	TYR	0	0.010	-0.003	3.885	2.522	2.878	0.000	-0.113	-0.244	0.000
109	X	112	ARG	1	0.942	0.971	2.779	-38.375	-36.563	0.597	-0.825	-1.584	-0.009
110	X	123	PRO	0	0.058	0.003	6.580	0.770	0.770	0.000	0.000	0.000	0.000
111	X	124	GLN	0	-0.005	0.013	8.100	-1.148	-1.148	0.000	0.000	0.000	0.000
112	X	125	PHE	0	-0.014	0.014	6.438	-3.014	-3.014	0.000	0.000	0.000	0.000
113	X	126	VAL	0	0.028	0.023	9.447	1.819	1.819	0.000	0.000	0.000	0.000
114	X	127	ARG	1	0.887	0.949	9.574	-27.636	-27.636	0.000	0.000	0.000	0.000
115	X	128	THR	0	0.018	0.005	12.445	0.816	0.816	0.000	0.000	0.000	0.000
116	X	129	THR	0	-0.069	-0.032	15.016	-0.038	-0.038	0.000	0.000	0.000	0.000
117	X	130	ILE	0	-0.002	0.001	17.413	0.007	0.007	0.000	0.000	0.000	0.000
118	X	131	SER	0	0.037	0.018	21.182	0.168	0.168	0.000	0.000	0.000	0.000
119	X	132	TYR	0	-0.070	-0.070	23.350	-0.053	-0.053	0.000	0.000	0.000	0.000
120	X	133	GLY	0	0.026	0.020	27.069	0.058	0.058	0.000	0.000	0.000	0.000
121	X	134	ASP	-1	-0.814	-0.866	29.909	10.487	10.487	0.000	0.000	0.000	0.000
122	X	135	ASN	0	0.004	0.004	26.506	0.572	0.572	0.000	0.000	0.000	0.000
123	X	136	LEU	0	-0.111	-0.066	26.804	0.167	0.167	0.000	0.000	0.000	0.000
124	X	137	THR	0	0.007	-0.012	25.786	0.364	0.364	0.000	0.000	0.000	0.000
125	X	138	SER	0	-0.035	-0.023	20.924	0.415	0.415	0.000	0.000	0.000	0.000
126	X	139	THR	0	0.001	0.006	20.219	-0.359	-0.359	0.000	0.000	0.000	0.000
127	X	140	VAL	0	-0.022	-0.018	14.268	0.774	0.774	0.000	0.000	0.000	0.000
128	X	141	HIS	0	-0.025	0.001	16.645	-0.061	-0.061	0.000	0.000	0.000	0.000
129	X	142	LYS	1	0.974	0.980	10.112	-22.830	-22.830	0.000	0.000	0.000	0.000
130	X	143	SER	0	-0.004	-0.004	12.827	-1.650	-1.650	0.000	0.000	0.000	0.000
131	X	144	VAL	0	0.025	0.008	12.237	1.720	1.720	0.000	0.000	0.000	0.000
132	X	145	VAL	0	-0.060	-0.015	11.963	-1.256	-1.256	0.000	0.000	0.000	0.000
133	X	146	ASP	-1	-0.825	-0.913	14.243	16.216	16.216	0.000	0.000	0.000	0.000
134	X	147	GLN	0	-0.042	-0.018	17.147	-0.903	-0.903	0.000	0.000	0.000	0.000
135	X	148	LYS	1	0.992	0.986	16.490	-17.644	-17.644	0.000	0.000	0.000	0.000
136	X	149	GLY	0	-0.007	0.007	18.846	-0.152	-0.152	0.000	0.000	0.000	0.000
137	X	150	ILE	0	-0.030	-0.007	22.269	-0.571	-0.571	0.000	0.000	0.000	0.000
138	X	151	LEU	0	0.044	0.017	21.374	0.590	0.590	0.000	0.000	0.000	0.000
139	X	152	PRO	0	0.051	0.058	20.534	-0.582	-0.582	0.000	0.000	0.000	0.000
140	X	153	PHE	0	-0.033	-0.050	23.641	-0.012	-0.012	0.000	0.000	0.000	0.000
141	X	154	HIS	0	0.032	0.006	26.975	-0.537	-0.537	0.000	0.000	0.000	0.000
142	X	155	ASP	-1	-0.815	-0.877	27.009	10.891	10.891	0.000	0.000	0.000	0.000
143	X	156	ARG	1	0.931	0.944	24.440	-11.888	-11.888	0.000	0.000	0.000	0.000
144	X	157	MET	0	-0.029	-0.017	30.080	-0.271	-0.271	0.000	0.000	0.000	0.000
145	X	158	GLU	-1	-0.817	-0.902	32.243	9.505	9.505	0.000	0.000	0.000	0.000
146	X	159	ALA	0	-0.010	0.011	34.835	-0.271	-0.271	0.000	0.000	0.000	0.000
147	X	160	GLY	0	0.021	0.014	37.212	0.017	0.017	0.000	0.000	0.000	0.000
148	X	161	GLY	0	0.014	-0.009	40.127	-0.230	-0.230	0.000	0.000	0.000	0.000
149	X	162	ARG	1	0.897	0.930	42.127	-6.547	-6.547	0.000	0.000	0.000	0.000
150	X	163	THR	0	-0.037	-0.007	41.365	-0.088	-0.088	0.000	0.000	0.000	0.000
151	X	164	THR	0	0.062	0.047	44.224	-0.099	-0.099	0.000	0.000	0.000	0.000
152	X	165	ARG	1	0.803	0.915	43.522	-7.125	-7.125	0.000	0.000	0.000	0.000
153	X	166	LEU	0	0.019	0.010	45.911	-0.172	-0.172	0.000	0.000	0.000	0.000
154	X	167	LEU	0	-0.027	-0.017	45.542	0.180	0.180	0.000	0.000	0.000	0.000
155	X	168	LEU	0	0.017	0.018	48.021	-0.158	-0.158	0.000	0.000	0.000	0.000
156	X	169	CYS	0	-0.111	-0.049	49.382	0.060	0.060	0.000	0.000	0.000	0.000
157	X	170	GLY	0	0.035	0.013	50.650	0.033	0.033	0.000	0.000	0.000	0.000
158	X	171	LYS	1	0.887	0.945	51.637	-5.725	-5.725	0.000	0.000	0.000	0.000
159	X	172	THR	0	0.013	-0.036	53.512	-0.059	-0.059	0.000	0.000	0.000	0.000
160	X	173	GLY	0	0.040	0.026	50.133	0.010	0.010	0.000	0.000	0.000	0.000
161	X	174	ALA	0	-0.017	-0.016	50.487	0.074	0.074	0.000	0.000	0.000	0.000
162	X	175	PHE	0	0.016	-0.002	51.993	-0.009	-0.009	0.000	0.000	0.000	0.000
163	X	176	LEU	0	-0.003	-0.003	49.517	-0.069	-0.069	0.000	0.000	0.000	0.000
164	X	177	LEU	0	0.037	0.023	46.432	0.025	0.025	0.000	0.000	0.000	0.000
165	X	178	LYS	1	0.842	0.932	50.514	-5.706	-5.706	0.000	0.000	0.000	0.000
166	X	179	TRP	0	0.019	0.005	53.204	0.027	0.027	0.000	0.000	0.000	0.000
167	X	180	LEU	0	0.054	0.027	48.300	-0.015	-0.015	0.000	0.000	0.000	0.000
168	X	181	ARG	1	0.958	0.969	47.178	-6.612	-6.612	0.000	0.000	0.000	0.000
169	X	182	GLN	0	-0.080	-0.028	50.890	0.015	0.015	0.000	0.000	0.000	0.000
170	X	183	GLN	0	0.008	0.009	52.878	-0.161	-0.161	0.000	0.000	0.000	0.000
171	X	184	LYS	1	0.805	0.900	44.684	-7.068	-7.068	0.000	0.000	0.000	0.000
172	X	185	THR	0	-0.006	-0.006	50.445	-0.137	-0.137	0.000	0.000	0.000	0.000
173	X	186	LYS	1	0.916	0.951	49.218	-5.803	-5.803	0.000	0.000	0.000	0.000
174	X	187	GLU	-1	-0.834	-0.904	46.355	7.005	7.005	0.000	0.000	0.000	0.000
175	X	188	ASP	-1	-0.792	-0.879	44.027	7.193	7.193	0.000	0.000	0.000	0.000
176	X	189	GLN	0	-0.024	-0.019	46.988	-0.194	-0.194	0.000	0.000	0.000	0.000
177	X	190	THR	0	0.020	0.012	46.488	0.126	0.126	0.000	0.000	0.000	0.000
178	X	191	VAL	0	-0.064	-0.036	47.697	-0.172	-0.172	0.000	0.000	0.000	0.000
179	X	192	THR	0	-0.006	-0.019	48.258	0.098	0.098	0.000	0.000	0.000	0.000
180	X	193	VAL	0	-0.051	-0.036	47.360	-0.103	-0.103	0.000	0.000	0.000	0.000
181	X	194	SER	0	0.015	0.010	49.483	0.040	0.040	0.000	0.000	0.000	0.000
182	X	195	VAL	0	-0.047	-0.035	49.312	-0.024	-0.024	0.000	0.000	0.000	0.000
183	X	196	SER	0	-0.023	-0.007	52.469	-0.016	-0.016	0.000	0.000	0.000	0.000
184	X	197	GLU	-1	-0.908	-0.977	54.341	5.952	5.952	0.000	0.000	0.000	0.000
185	X	198	THR	0	-0.044	-0.016	55.809	-0.086	-0.086	0.000	0.000	0.000	0.000
186	X	199	LEU	0	0.010	0.017	59.320	-0.072	-0.072	0.000	0.000	0.000	0.000
187	X	200	SER	0	0.044	0.034	56.515	0.079	0.079	0.000	0.000	0.000	0.000
188	X	201	ILE	0	-0.013	-0.027	56.568	0.002	0.002	0.000	0.000	0.000	0.000
189	X	202	VAL	0	-0.010	0.006	50.615	0.071	0.071	0.000	0.000	0.000	0.000
190	X	203	THR	0	-0.058	-0.024	53.773	-0.082	-0.082	0.000	0.000	0.000	0.000
191	X	204	PHE	0	-0.006	-0.016	48.302	0.131	0.131	0.000	0.000	0.000	0.000
192	X	205	SER	0	0.029	0.012	52.873	-0.152	-0.152	0.000	0.000	0.000	0.000
193	X	206	LEU	0	0.040	0.014	51.026	0.154	0.154	0.000	0.000	0.000	0.000
194	X	207	GLY	0	0.049	0.042	54.229	-0.103	-0.103	0.000	0.000	0.000	0.000
195	X	208	GLY	0	0.012	0.003	56.383	-0.020	-0.020	0.000	0.000	0.000	0.000
196	X	209	VAL	0	-0.038	-0.009	57.242	-0.105	-0.105	0.000	0.000	0.000	0.000
197	X	210	SER	0	0.018	-0.011	57.065	0.084	0.084	0.000	0.000	0.000	0.000
198	X	211	LYS	1	0.857	0.947	54.882	-5.872	-5.872	0.000	0.000	0.000	0.000
199	X	212	ILE	0	0.039	0.016	56.162	0.109	0.109	0.000	0.000	0.000	0.000
200	X	213	ILE	0	-0.064	-0.043	53.228	-0.028	-0.028	0.000	0.000	0.000	0.000
201	X	214	ASP	-1	-0.867	-0.918	56.250	5.526	5.526	0.000	0.000	0.000	0.000
202	X	215	PHE	0	-0.045	-0.026	53.706	0.079	0.079	0.000	0.000	0.000	0.000
203	X	216	LYS	1	0.874	0.907	55.642	-5.881	-5.881	0.000	0.000	0.000	0.000
204	X	217	PRO	0	0.047	0.011	53.981	0.148	0.148	0.000	0.000	0.000	0.000
205	X	218	GLU	-1	-0.864	-0.911	51.628	5.940	5.940	0.000	0.000	0.000	0.000
206	X	219	THR	0	0.009	0.018	53.272	0.035	0.035	0.000	0.000	0.000	0.000
207	X	220	LYS	1	0.806	0.899	50.562	-6.270	-6.270	0.000	0.000	0.000	0.000
208	X	221	PRO	0	0.065	0.021	49.234	0.075	0.075	0.000	0.000	0.000	0.000
209	X	222	VAL	0	-0.002	0.012	46.608	0.053	0.053	0.000	0.000	0.000	0.000
210	X	223	SER	0	0.004	-0.003	41.534	0.036	0.036	0.000	0.000	0.000	0.000
211	X	224	GLY	0	0.029	0.027	40.581	0.049	0.049	0.000	0.000	0.000	0.000
212	X	225	TRP	0	0.012	-0.036	39.704	-0.355	-0.355	0.000	0.000	0.000	0.000
213	X	226	ASP	-1	-0.845	-0.907	41.842	7.538	7.538	0.000	0.000	0.000	0.000
214	X	227	GLY	0	0.051	0.027	44.596	-0.059	-0.059	0.000	0.000	0.000	0.000
215	X	228	LEU	0	0.055	0.023	45.995	-0.138	-0.138	0.000	0.000	0.000	0.000
216	X	229	LYS	1	0.699	0.855	42.269	-7.619	-7.619	0.000	0.000	0.000	0.000
217	X	230	GLY	0	0.088	0.053	49.151	0.022	0.022	0.000	0.000	0.000	0.000
218	X	231	LYS	1	0.968	0.975	45.023	-7.294	-7.294	0.000	0.000	0.000	0.000
219	X	232	LYS	1	0.935	0.972	51.329	-5.698	-5.698	0.000	0.000	0.000	0.000
220	X	233	SER	0	-0.015	-0.035	54.151	-0.035	-0.035	0.000	0.000	0.000	0.000
221	X	234	VAL	0	0.026	0.014	55.285	-0.093	-0.093	0.000	0.000	0.000	0.000
222	X	235	ASP	-1	-0.725	-0.824	53.053	6.158	6.158	0.000	0.000	0.000	0.000
223	X	236	VAL	0	0.027	0.018	50.885	-0.102	-0.102	0.000	0.000	0.000	0.000
224	X	237	GLY	0	0.019	0.009	49.862	0.128	0.128	0.000	0.000	0.000	0.000
225	X	238	VAL	0	-0.022	-0.004	48.023	-0.118	-0.118	0.000	0.000	0.000	0.000
226	X	239	VAL	0	0.034	-0.008	49.101	0.138	0.138	0.000	0.000	0.000	0.000
227	X	240	HIS	0	0.042	0.032	49.248	-0.108	-0.108	0.000	0.000	0.000	0.000
228	X	241	THR	0	0.025	0.033	49.767	-0.011	-0.011	0.000	0.000	0.000	0.000
229	X	242	ASP	-1	-0.833	-0.897	50.892	5.946	5.946	0.000	0.000	0.000	0.000
230	X	243	ALA	0	-0.036	-0.020	47.767	0.129	0.129	0.000	0.000	0.000	0.000
231	X	244	LEU	0	-0.006	-0.015	48.637	-0.139	-0.139	0.000	0.000	0.000	0.000
232	X	245	SER	0	-0.005	0.009	44.950	0.133	0.133	0.000	0.000	0.000	0.000
233	X	246	ARG	1	0.925	0.975	46.071	-6.714	-6.714	0.000	0.000	0.000	0.000
234	X	247	VAL	0	0.038	0.034	42.614	0.132	0.132	0.000	0.000	0.000	0.000
235	X	248	SER	0	0.006	-0.005	41.918	-0.156	-0.156	0.000	0.000	0.000	0.000
236	X	249	LEU	0	0.034	0.010	43.948	0.072	0.072	0.000	0.000	0.000	0.000
237	X	250	GLU	-1	-0.892	-0.940	41.754	7.570	7.570	0.000	0.000	0.000	0.000
238	X	251	SER	0	-0.017	-0.039	39.124	0.047	0.047	0.000	0.000	0.000	0.000
239	X	252	LEU	0	0.038	0.030	41.148	0.101	0.101	0.000	0.000	0.000	0.000
240	X	253	ILE	0	-0.045	-0.015	43.669	0.008	0.008	0.000	0.000	0.000	0.000
241	X	254	ALA	0	-0.019	-0.018	39.384	0.023	0.023	0.000	0.000	0.000	0.000
242	X	255	ALA	0	0.049	0.044	39.290	0.120	0.120	0.000	0.000	0.000	0.000
243	X	256	LEU	0	0.004	-0.013	40.325	0.063	0.063	0.000	0.000	0.000	0.000
244	X	257	ARG	1	0.886	0.941	42.299	-7.513	-7.513	0.000	0.000	0.000	0.000
245	X	258	LEU	0	-0.011	-0.002	36.162	0.017	0.017	0.000	0.000	0.000	0.000
246	X	259	CYS	0	-0.006	0.006	38.462	0.216	0.216	0.000	0.000	0.000	0.000
247	X	260	LYS	1	0.915	0.971	39.664	-7.192	-7.192	0.000	0.000	0.000	0.000
248	X	261	VAL	0	0.009	0.016	37.696	-0.033	-0.033	0.000	0.000	0.000	0.000
249	X	262	PRO	0	0.000	-0.022	41.137	-0.043	-0.043	0.000	0.000	0.000	0.000
250	X	263	GLY	0	0.013	0.013	42.727	0.090	0.090	0.000	0.000	0.000	0.000
251	X	264	TRP	0	-0.001	-0.005	35.062	0.158	0.158	0.000	0.000	0.000	0.000
252	X	265	PHE	0	0.012	0.027	35.060	-0.004	-0.004	0.000	0.000	0.000	0.000
253	X	266	THR	0	-0.014	-0.019	40.877	-0.208	-0.208	0.000	0.000	0.000	0.000
254	X	267	PRO	0	-0.018	0.004	42.328	0.082	0.082	0.000	0.000	0.000	0.000
255	X	268	GLY	0	0.024	0.033	42.251	-0.214	-0.214	0.000	0.000	0.000	0.000
256	X	269	LEU	0	-0.051	0.002	42.145	0.181	0.181	0.000	0.000	0.000	0.000
257	X	270	ILE	0	0.031	0.004	38.976	-0.178	-0.178	0.000	0.000	0.000	0.000
258	X	271	TRP	0	0.025	0.005	41.751	0.133	0.133	0.000	0.000	0.000	0.000
259	X	272	HIS	1	0.810	0.878	36.539	-8.666	-8.666	0.000	0.000	0.000	0.000
260	X	273	SER	0	0.041	0.010	40.337	-0.101	-0.101	0.000	0.000	0.000	0.000
261	X	274	ASN	0	-0.038	-0.024	35.208	-0.211	-0.211	0.000	0.000	0.000	0.000
262	X	275	GLU	-1	-0.858	-0.921	38.651	7.576	7.576	0.000	0.000	0.000	0.000
263	X	276	ILE	0	-0.030	-0.002	35.282	0.018	0.018	0.000	0.000	0.000	0.000
264	X	277	LEU	0	0.009	0.015	39.479	-0.058	-0.058	0.000	0.000	0.000	0.000
265	X	278	GLU	-1	-0.815	-0.861	35.158	9.257	9.257	0.000	0.000	0.000	0.000
266	X	279	VAL	0	-0.010	-0.012	38.793	-0.246	-0.246	0.000	0.000	0.000	0.000
267	X	280	GLU	-1	-0.824	-0.940	35.969	9.100	9.100	0.000	0.000	0.000	0.000
268	X	281	GLY	0	-0.025	-0.006	37.659	-0.260	-0.260	0.000	0.000	0.000	0.000
269	X	282	VAL	0	0.000	-0.014	38.432	0.138	0.138	0.000	0.000	0.000	0.000
270	X	283	PRO	0	0.027	0.008	38.709	-0.146	-0.146	0.000	0.000	0.000	0.000
271	X	284	THR	0	-0.133	-0.093	40.643	-0.262	-0.262	0.000	0.000	0.000	0.000
272	X	285	GLY	0	0.015	0.012	41.928	-0.183	-0.183	0.000	0.000	0.000	0.000
273	X	286	CYS	0	-0.008	-0.020	40.642	-0.010	-0.010	0.000	0.000	0.000	0.000
274	X	287	GLN	0	0.007	0.009	36.940	0.196	0.196	0.000	0.000	0.000	0.000
275	X	288	SER	0	-0.001	-0.001	34.966	0.139	0.139	0.000	0.000	0.000	0.000
276	X	289	GLY	0	0.009	0.018	34.430	0.035	0.035	0.000	0.000	0.000	0.000
277	X	290	ASP	-1	-0.845	-0.896	28.951	11.150	11.150	0.000	0.000	0.000	0.000
278	X	291	VAL	0	-0.068	-0.049	29.378	0.396	0.396	0.000	0.000	0.000	0.000
279	X	292	LYS	1	0.870	0.941	30.829	-10.416	-10.416	0.000	0.000	0.000	0.000
280	X	293	LEU	0	-0.018	-0.009	31.341	0.349	0.349	0.000	0.000	0.000	0.000
281	X	294	SER	0	-0.036	-0.039	33.442	-0.212	-0.212	0.000	0.000	0.000	0.000
282	X	295	VAL	0	0.021	-0.012	33.929	0.247	0.247	0.000	0.000	0.000	0.000
283	X	296	LEU	0	0.003	0.018	32.117	-0.278	-0.278	0.000	0.000	0.000	0.000
284	X	297	LEU	0	-0.050	-0.038	35.977	0.078	0.078	0.000	0.000	0.000	0.000
285	X	298	LEU	0	-0.004	-0.016	34.567	-0.026	-0.026	0.000	0.000	0.000	0.000
286	X	299	GLU	-1	-0.800	-0.898	38.781	6.993	6.993	0.000	0.000	0.000	0.000
287	X	300	VAL	0	-0.039	-0.014	41.177	0.038	0.038	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)