FMO DATABASE

FMODB ID: 89Q3Y

Calculation Name: 3HHG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HHG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JXW7

Base Structure: X-ray

Registration Date: 2023-09-23

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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3801669.961057
FMO2-HF: Nuclear repulsion	3688085.329923
FMO2-HF: Total energy	-113584.631133
FMO2-MP2: Total energy	-113916.301435

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-54.127	-52.143	0.005	-0.733	-1.257	0.002

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.976 / q_NPA : 0.973

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	4	ASN	0	-0.031	-0.010	3.832	1.572	2.969	-0.006	-0.645	-0.746	0.002
4	A	5	SER	0	0.111	0.042	6.653	0.603	0.603	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.943	-0.960	10.244	-19.256	-19.256	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.866	-0.954	6.230	-33.157	-33.157	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.000	-0.003	9.405	1.148	1.148	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.003	-0.014	11.316	1.546	1.546	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.023	-0.009	13.829	1.045	1.045	0.000	0.000	0.000	0.000
10	A	11	PHE	0	-0.019	-0.018	13.431	0.789	0.789	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.015	-0.003	14.634	0.801	0.801	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.025	0.034	17.003	1.286	1.286	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.043	-0.006	17.828	0.651	0.651	0.000	0.000	0.000	0.000
14	A	15	VAL	0	-0.044	-0.006	18.614	0.440	0.440	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.876	-0.935	21.191	-10.905	-10.905	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.071	-0.056	22.567	0.491	0.491	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.016	0.005	24.914	0.142	0.142	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.016	0.003	25.328	-0.306	-0.306	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.015	-0.006	18.486	-0.132	-0.132	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.053	-0.035	22.821	-0.235	-0.235	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.865	0.907	25.369	9.990	9.990	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.047	0.047	20.927	0.050	0.050	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.052	-0.030	21.626	-0.234	-0.234	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.836	-0.892	22.595	-10.031	-10.031	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.062	-0.038	23.886	0.535	0.535	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.023	-0.003	18.355	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.012	0.017	21.714	-0.214	-0.214	0.000	0.000	0.000	0.000
28	A	29	MET	0	-0.012	-0.009	17.250	-0.588	-0.588	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.031	0.019	21.627	0.273	0.273	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.097	0.015	20.651	-0.787	-0.787	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.053	-0.018	20.487	-0.478	-0.478	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.020	-0.014	17.068	-0.732	-0.732	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.105	0.041	15.734	-1.102	-1.102	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.003	0.002	16.021	-0.322	-0.322	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.887	0.953	12.761	17.681	17.681	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.034	0.006	10.981	-1.398	-1.398	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.056	0.042	10.819	-1.373	-1.373	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.955	0.976	12.359	17.948	17.948	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.906	0.960	6.607	28.792	28.792	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.019	0.016	7.605	-3.068	-3.068	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.856	-0.950	8.072	-20.076	-20.076	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.888	-0.915	7.844	-34.910	-34.910	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.779	0.863	3.641	45.426	46.013	0.011	-0.088	-0.511	0.000
44	A	45	LEU	0	-0.012	0.010	5.428	-2.028	-2.028	0.000	0.000	0.000	0.000
45	A	46	GLY	0	-0.038	-0.005	8.019	0.515	0.515	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.015	-0.015	10.389	1.757	1.757	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.002	0.007	12.966	-1.167	-1.167	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.021	0.018	12.439	0.741	0.741	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.004	0.010	16.203	0.960	0.960	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.041	0.028	19.223	-0.206	-0.206	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.959	0.957	21.017	13.580	13.580	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.009	-0.001	23.767	0.195	0.195	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.052	-0.011	26.811	0.471	0.471	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.972	0.984	27.888	8.643	8.643	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.012	-0.001	26.354	-0.095	-0.095	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.041	-0.011	21.403	0.009	0.009	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.012	0.002	24.073	0.212	0.212	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.023	-0.007	21.031	-0.608	-0.608	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.012	0.003	19.739	0.767	0.767	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.924	-0.957	19.741	-12.511	-12.511	0.000	0.000	0.000	0.000
61	A	62	GLU	-1	-0.857	-0.941	15.929	-14.869	-14.869	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.003	-0.021	15.834	-0.800	-0.800	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.004	-0.004	16.911	-0.162	-0.162	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.006	0.000	17.216	0.038	0.038	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.056	0.018	7.911	0.067	0.067	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.014	0.030	14.038	-0.658	-0.658	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.998	1.007	16.312	12.500	12.500	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.834	0.921	13.550	15.185	15.185	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.014	-0.010	12.537	0.106	0.106	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.037	0.013	13.532	-0.186	-0.186	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.931	0.966	15.537	14.614	14.614	0.000	0.000	0.000	0.000
72	A	73	ILE	0	0.015	0.026	10.084	0.051	0.051	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.002	-0.008	13.283	0.007	0.007	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.057	-0.017	15.184	1.023	1.023	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.839	-0.937	15.421	-14.609	-14.609	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.035	-0.008	12.348	-0.235	-0.235	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.030	0.019	16.020	0.218	0.218	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.016	0.016	19.455	0.484	0.484	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.011	-0.006	17.870	0.412	0.412	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.958	-0.979	18.125	-13.373	-13.373	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.062	-0.055	21.145	0.581	0.581	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.915	-0.950	23.248	-10.284	-10.284	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.019	-0.006	22.274	0.321	0.321	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.028	-0.013	24.813	0.378	0.378	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.017	-0.003	27.275	0.344	0.344	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.042	-0.017	27.637	0.284	0.284	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.051	-0.033	28.051	0.287	0.287	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.975	-0.982	31.711	-8.601	-8.601	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.015	-0.003	33.239	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.011	0.025	31.950	0.179	0.179	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.020	-0.009	34.751	0.243	0.243	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.052	-0.028	38.310	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.000	-0.005	40.248	-0.049	-0.049	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.038	0.013	34.357	-0.058	-0.058	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.010	-0.018	38.785	0.055	0.055	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.003	-0.014	36.235	-0.140	-0.140	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.820	-0.906	38.836	-6.744	-6.744	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.025	0.007	38.434	-0.236	-0.236	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.066	0.048	39.376	0.218	0.218	0.000	0.000	0.000	0.000
100	A	101	MET	0	0.053	0.017	40.893	-0.078	-0.078	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.025	0.001	40.719	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	MET	0	-0.018	0.008	33.965	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.001	0.005	37.898	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.024	-0.013	40.057	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.009	-0.025	38.834	-0.075	-0.075	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.030	0.004	33.542	-0.141	-0.141	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.025	-0.014	34.705	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.015	-0.011	36.900	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.021	-0.009	36.792	0.043	0.043	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.017	0.018	31.794	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.024	-0.006	35.258	-0.088	-0.088	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.011	0.005	37.418	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.902	0.933	29.646	9.008	9.008	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.002	0.003	31.179	-0.109	-0.109	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.064	-0.047	34.194	0.050	0.050	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.977	-0.997	35.484	-7.658	-7.658	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.766	0.865	25.962	9.846	9.846	0.000	0.000	0.000	0.000
118	A	119	TYR	0	0.016	-0.004	27.955	-0.134	-0.134	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.012	0.018	34.765	0.150	0.150	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.019	-0.005	37.592	0.284	0.284	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.027	-0.011	33.872	0.099	0.099	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.921	0.969	38.495	6.566	6.566	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.044	0.015	36.336	0.035	0.035	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.032	-0.016	40.379	0.224	0.224	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.006	-0.001	38.737	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.032	-0.009	42.167	0.176	0.176	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.027	0.000	42.741	-0.121	-0.121	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.043	-0.012	44.181	0.191	0.191	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.935	-0.957	44.781	-6.507	-6.507	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.015	0.002	43.643	-0.121	-0.121	0.000	0.000	0.000	0.000
131	A	132	TYR	0	0.004	-0.018	36.248	0.057	0.057	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.010	-0.001	41.982	-0.063	-0.063	0.000	0.000	0.000	0.000
133	A	134	ASN	0	0.075	0.028	43.983	0.100	0.100	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.014	0.025	36.441	0.016	0.016	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.000	-0.002	39.805	-0.077	-0.077	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.838	-0.915	41.539	-6.161	-6.161	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.739	0.856	37.798	7.558	7.558	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.819	0.905	42.658	6.152	6.152	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.012	0.004	39.505	0.054	0.054	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.865	-0.914	36.833	-7.400	-7.400	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.019	-0.016	31.913	-0.181	-0.181	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.001	0.006	35.924	0.118	0.118	0.000	0.000	0.000	0.000
143	A	144	LEU	0	-0.031	-0.010	33.093	-0.252	-0.252	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.866	0.905	34.569	7.340	7.340	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.025	0.029	34.003	-0.251	-0.251	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.031	-0.025	34.013	0.185	0.185	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.885	-0.935	32.097	-8.942	-8.942	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.051	-0.001	34.058	-0.025	-0.025	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.821	-0.939	32.856	-8.306	-8.306	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.890	-0.935	33.936	-8.229	-8.229	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.061	-0.028	35.781	0.102	0.102	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.044	-0.011	34.256	0.100	0.100	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.109	-0.060	33.123	-0.212	-0.212	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.945	0.974	26.593	9.909	9.909	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.103	0.043	29.030	0.287	0.287	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.733	0.864	22.856	10.755	10.755	0.000	0.000	0.000	0.000
157	A	158	HIS	0	-0.004	-0.004	24.245	0.080	0.080	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.072	-0.032	25.359	-0.169	-0.169	0.000	0.000	0.000	0.000
159	A	160	PHE	0	0.048	0.012	26.284	-0.213	-0.213	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.799	-0.889	26.810	-9.736	-9.736	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.065	-0.059	28.759	0.049	0.049	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.874	0.908	28.691	9.277	9.277	0.000	0.000	0.000	0.000
163	A	164	PHE	0	-0.020	-0.020	33.883	0.119	0.119	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.817	0.864	34.009	7.887	7.887	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.010	0.020	40.103	0.111	0.111	0.000	0.000	0.000	0.000
166	A	167	ILE	0	-0.006	0.000	42.991	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.059	-0.004	45.748	0.111	0.111	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.058	0.048	49.037	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.054	0.019	49.989	0.061	0.061	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.862	-0.926	52.297	-5.139	-5.139	0.000	0.000	0.000	0.000
171	A	172	TYR	0	0.026	0.018	53.531	0.070	0.070	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.018	0.003	49.623	0.069	0.069	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.053	-0.014	54.254	0.042	0.042	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.795	0.889	57.004	5.121	5.121	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.051	-0.022	56.962	0.143	0.143	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.015	0.027	56.453	0.005	0.005	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.028	-0.031	50.861	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.009	0.009	49.803	0.017	0.017	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.041	-0.020	49.621	-0.196	-0.196	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.037	-0.024	48.561	-0.103	-0.103	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.001	-0.029	45.437	0.061	0.061	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.815	-0.919	48.411	-6.105	-6.105	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.879	-0.939	51.756	-5.572	-5.572	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.009	0.002	47.637	0.079	0.079	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.072	-0.026	52.351	0.057	0.057	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.037	-0.005	55.189	0.098	0.098	0.000	0.000	0.000	0.000
187	A	188	HIS	0	-0.028	-0.011	53.781	0.028	0.028	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.005	0.004	55.868	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	190	CYS	0	-0.008	0.006	51.254	-0.125	-0.125	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.035	-0.026	51.355	0.073	0.073	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.019	0.002	49.267	-0.134	-0.134	0.000	0.000	0.000	0.000
192	A	193	PHE	0	-0.020	-0.026	44.369	0.053	0.053	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.026	-0.026	49.876	0.082	0.082	0.000	0.000	0.000	0.000
194	A	195	GLU	-1	-0.859	-0.934	47.624	-6.012	-6.012	0.000	0.000	0.000	0.000
195	A	196	PRO	0	0.014	-0.003	49.792	-0.076	-0.076	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.046	-0.010	49.715	-0.050	-0.050	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.021	0.007	45.232	-0.071	-0.071	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.055	0.027	42.081	-0.156	-0.156	0.000	0.000	0.000	0.000
199	A	200	ASN	0	-0.026	0.001	44.820	-0.100	-0.100	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.006	-0.013	44.236	0.188	0.188	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.044	0.029	43.210	-0.163	-0.163	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.028	0.008	38.295	-0.033	-0.033	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.025	0.017	39.858	-0.144	-0.144	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.020	0.001	38.408	0.115	0.115	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.773	-0.890	42.781	-6.405	-6.405	0.000	0.000	0.000	0.000
206	A	207	ALA	0	-0.014	-0.013	44.927	-0.127	-0.127	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.117	-0.051	46.133	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	209	GLY	0	0.037	0.031	42.541	-0.122	-0.122	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.106	-0.055	41.780	-0.264	-0.264	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.026	-0.024	40.562	0.055	0.055	0.000	0.000	0.000	0.000
211	A	212	TYR	0	0.048	0.043	43.290	0.116	0.116	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.812	0.906	46.450	6.110	6.110	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.027	0.022	48.707	0.077	0.077	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.032	-0.031	51.188	-0.030	-0.030	0.000	0.000	0.000	0.000
215	A	216	PRO	0	-0.031	0.006	52.368	0.063	0.063	0.000	0.000	0.000	0.000
216	A	217	HIS	0	0.003	0.007	54.655	0.053	0.053	0.000	0.000	0.000	0.000
217	A	218	PHE	0	-0.015	-0.010	55.379	0.078	0.078	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.003	-0.013	53.304	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.011	0.008	50.913	0.077	0.077	0.000	0.000	0.000	0.000
220	A	221	SER	0	0.022	0.013	50.585	-0.058	-0.058	0.000	0.000	0.000	0.000
221	A	222	SER	0	0.029	0.000	46.655	-0.120	-0.120	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.083	0.031	44.085	0.054	0.054	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.786	-0.871	44.234	-6.522	-6.522	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.003	-0.007	46.339	0.078	0.078	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.001	0.009	46.920	0.083	0.083	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.842	0.894	43.744	6.576	6.576	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.000	0.006	47.405	0.035	0.035	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.021	-0.015	50.506	0.099	0.099	0.000	0.000	0.000	0.000
229	A	230	CYS	0	-0.072	-0.016	48.763	0.046	0.046	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.034	0.012	47.216	0.060	0.060	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.074	-0.035	50.930	0.075	0.075	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.043	-0.016	53.510	0.099	0.099	0.000	0.000	0.000	0.000
233	A	234	CYS	0	-0.064	-0.030	54.486	0.113	0.113	0.000	0.000	0.000	0.000
234	A	235	GLY	0	0.006	-0.013	53.709	0.077	0.077	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.044	0.009	48.428	-0.073	-0.073	0.000	0.000	0.000	0.000
236	A	237	VAL	0	0.018	0.000	46.021	0.049	0.049	0.000	0.000	0.000	0.000
237	A	238	CYS	0	0.027	0.008	42.039	-0.116	-0.116	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.036	0.010	41.946	0.004	0.004	0.000	0.000	0.000	0.000
239	A	240	SER	0	-0.004	-0.013	36.559	-0.145	-0.145	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.747	-0.845	33.259	-8.339	-8.339	0.000	0.000	0.000	0.000
241	A	242	PHE	0	0.024	0.002	34.535	0.123	0.123	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.061	-0.015	36.483	0.109	0.109	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.025	0.001	39.802	0.153	0.153	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.751	-0.844	35.370	-7.881	-7.881	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.054	-0.028	38.680	-0.063	-0.063	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.775	-0.878	40.124	-6.530	-6.530	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.052	-0.022	40.482	0.142	0.142	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.029	-0.006	39.635	0.057	0.057	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.862	-0.919	41.649	-6.258	-6.258	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.000	0.016	44.855	0.138	0.138	0.000	0.000	0.000	0.000
251	A	252	LYS	1	0.777	0.868	46.563	6.308	6.308	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.015	-0.020	44.896	0.110	0.110	0.000	0.000	0.000	0.000
253	A	254	ILE	0	-0.014	-0.010	45.639	-0.091	-0.091	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.013	-0.002	41.589	0.022	0.022	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.014	-0.008	43.717	0.115	0.115	0.000	0.000	0.000	0.000
256	A	257	LEU	0	0.018	0.014	43.838	-0.127	-0.127	0.000	0.000	0.000	0.000
257	A	258	ALA	0	0.009	0.011	39.836	-0.122	-0.122	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.945	-0.969	39.252	-7.267	-7.267	0.000	0.000	0.000	0.000
259	A	260	GLN	0	0.034	0.018	39.652	-0.197	-0.197	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.073	-0.051	38.093	0.017	0.017	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.057	-0.040	35.661	-0.204	-0.204	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.772	-0.876	31.919	-8.887	-8.887	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.845	0.931	31.453	8.125	8.125	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.064	-0.041	28.846	0.164	0.164	0.000	0.000	0.000	0.000
265	A	266	HIS	1	0.830	0.921	31.378	8.181	8.181	0.000	0.000	0.000	0.000
266	A	267	PRO	0	0.065	0.046	28.661	0.026	0.026	0.000	0.000	0.000	0.000
267	A	268	PHE	0	0.001	-0.014	29.950	0.424	0.424	0.000	0.000	0.000	0.000
268	A	269	ASN	0	-0.001	-0.018	28.927	-0.611	-0.611	0.000	0.000	0.000	0.000
269	A	270	ALA	0	0.010	0.016	30.010	0.339	0.339	0.000	0.000	0.000	0.000
270	A	271	VAL	0	-0.011	-0.001	30.687	-0.278	-0.278	0.000	0.000	0.000	0.000
271	A	272	TYR	0	0.004	-0.018	27.019	0.215	0.215	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.026	0.009	32.976	-0.172	-0.172	0.000	0.000	0.000	0.000
273	A	274	SER	0	0.038	0.001	30.441	-0.196	-0.196	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.833	-0.889	31.260	-8.120	-8.120	0.000	0.000	0.000	0.000
275	A	276	LYS	1	0.881	0.928	33.933	7.529	7.529	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.024	0.010	28.330	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.044	-0.019	29.306	-0.269	-0.269	0.000	0.000	0.000	0.000
278	A	279	ASN	0	-0.035	-0.008	31.002	0.109	0.109	0.000	0.000	0.000	0.000
279	A	280	LEU	0	0.080	0.047	28.772	-0.143	-0.143	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.921	0.945	30.597	7.383	7.383	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.026	-0.017	31.191	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.893	0.945	24.909	10.198	10.198	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.061	0.033	27.494	-0.200	-0.200	0.000	0.000	0.000	0.000
284	A	285	PHE	0	0.007	-0.001	28.721	-0.038	-0.038	0.000	0.000	0.000	0.000
285	A	286	LEU	0	-0.037	-0.016	27.145	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.810	-0.915	23.979	-11.176	-11.176	0.000	0.000	0.000	0.000
287	A	288	PHE	0	0.034	0.026	25.084	-0.113	-0.113	0.000	0.000	0.000	0.000
288	A	289	LEU	0	0.002	-0.008	27.694	0.031	0.031	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.057	-0.033	22.066	-0.052	-0.052	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.889	-0.897	23.405	-10.607	-10.607	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.838	-0.901	24.434	-9.213	-9.213	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.072	-0.034	27.359	0.174	0.174	0.000	0.000	0.000	0.000
293	A	294	GLY	0	0.000	0.007	22.304	-0.272	-0.272	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)