FMO DATABASE

FMODB ID: VK511

Calculation Name: 1AN8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AN8

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NKX2

Base Structure: X-ray

Registration Date: 2023-09-27

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2561183.121561
FMO2-HF: Nuclear repulsion	2477156.009199
FMO2-HF: Total energy	-84027.112362
FMO2-MP2: Total energy	-84275.361457

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-122.709	-116.881	1.8	-3.364	-4.261	-0.028

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.980 / q_NPA : 0.996

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	5	ASP	-1	-0.768	-0.858	2.558	-68.871	-63.887	1.799	-3.240	-3.543	-0.027
4	A	6	ILE	0	0.001	0.005	3.416	-0.488	0.087	0.005	-0.108	-0.472	-0.001
5	A	7	SER	0	-0.051	-0.047	4.898	7.596	7.678	-0.001	-0.006	-0.075	0.000
6	A	8	ASN	0	-0.022	-0.038	7.297	5.201	5.201	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.023	0.019	4.266	3.188	3.296	-0.001	-0.007	-0.099	0.000
8	A	10	LYS	1	0.804	0.905	7.453	32.171	32.171	0.000	0.000	0.000	0.000
9	A	11	SER	0	0.028	0.014	9.860	3.248	3.248	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.787	-0.860	10.118	-27.627	-27.627	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.039	-0.010	8.980	2.355	2.355	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.007	-0.001	12.842	1.858	1.858	0.000	0.000	0.000	0.000
13	A	15	TYR	0	0.017	0.023	15.411	1.768	1.768	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.030	-0.012	15.266	1.209	1.209	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.023	-0.023	13.936	0.853	0.853	0.000	0.000	0.000	0.000
16	A	18	THR	0	-0.055	-0.028	18.259	1.028	1.028	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.077	-0.029	20.759	0.246	0.246	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.018	-0.009	23.290	0.133	0.133	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.016	0.000	25.457	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.034	-0.035	26.762	0.255	0.255	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.802	-0.922	29.379	-9.959	-9.959	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.057	-0.035	31.944	0.342	0.342	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.845	0.908	33.893	9.278	9.278	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.867	-0.919	37.083	-7.314	-7.314	0.000	0.000	0.000	0.000
25	A	27	CYS	0	-0.014	0.017	36.944	0.174	0.174	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.858	0.922	39.315	7.331	7.331	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.005	0.000	36.779	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	30	ASN	0	0.057	0.036	39.014	0.423	0.423	0.000	0.000	0.000	0.000
29	A	31	PHE	0	-0.060	-0.039	36.556	0.254	0.254	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.051	0.034	35.091	-0.195	-0.195	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.040	-0.026	32.570	0.126	0.126	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.005	-0.027	30.404	0.040	0.040	0.000	0.000	0.000	0.000
33	A	35	HIS	0	0.039	0.037	27.048	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	36	THR	0	-0.011	0.007	28.092	-0.310	-0.310	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.025	0.021	30.361	0.374	0.374	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.007	0.005	32.579	-0.092	-0.092	0.000	0.000	0.000	0.000
37	A	39	ILE	0	0.002	-0.015	33.168	0.216	0.216	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.820	-0.892	36.724	-7.666	-7.666	0.000	0.000	0.000	0.000
39	A	41	THR	0	0.051	0.008	35.418	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	42	GLN	0	0.016	0.005	38.834	0.082	0.082	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.794	0.900	41.170	7.719	7.719	0.000	0.000	0.000	0.000
42	A	44	TYR	0	-0.079	-0.068	38.109	0.101	0.101	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.788	0.872	32.894	9.199	9.199	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.017	0.028	39.692	0.043	0.043	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.812	0.861	42.535	6.807	6.807	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.806	-0.886	42.215	-7.197	-7.197	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.025	0.000	35.830	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.068	-0.025	33.735	0.190	0.190	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.012	0.018	30.756	-0.236	-0.236	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.051	-0.024	30.467	0.186	0.186	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.015	-0.030	28.218	-0.343	-0.343	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.755	-0.860	22.926	-12.652	-12.652	0.000	0.000	0.000	0.000
53	A	55	MET	0	-0.058	-0.022	25.152	-0.395	-0.395	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.018	-0.021	24.617	0.234	0.234	0.000	0.000	0.000	0.000
55	A	57	TYR	0	0.013	0.008	26.256	0.325	0.325	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.802	-0.900	26.652	-10.837	-10.837	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.012	0.006	27.576	0.282	0.282	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.042	-0.045	29.638	0.354	0.354	0.000	0.000	0.000	0.000
59	A	61	GLN	0	0.023	0.007	31.842	0.339	0.339	0.000	0.000	0.000	0.000
60	A	62	LYS	1	0.793	0.909	32.155	9.171	9.171	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.010	0.008	32.008	0.129	0.129	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.826	0.899	37.081	7.366	7.366	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.932	0.958	39.832	7.152	7.152	0.000	0.000	0.000	0.000
64	A	66	ASP	-1	-0.826	-0.926	41.815	-7.001	-7.001	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.835	-0.886	39.449	-7.682	-7.682	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.046	-0.039	40.716	0.025	0.025	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.026	-0.017	34.718	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	70	ASP	-1	-0.834	-0.905	34.114	-8.627	-8.627	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.013	-0.012	30.455	-0.227	-0.227	0.000	0.000	0.000	0.000
70	A	72	PHE	0	-0.008	-0.014	25.092	0.071	0.071	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.016	-0.008	25.267	-0.299	-0.299	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.031	0.001	20.204	0.325	0.325	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.000	0.006	23.662	-0.235	-0.235	0.000	0.000	0.000	0.000
74	A	76	TYR	0	-0.040	-0.051	20.726	-0.546	-0.546	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.038	-0.004	22.363	-0.215	-0.215	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.013	0.000	25.077	0.102	0.102	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.037	-0.022	27.734	0.230	0.230	0.000	0.000	0.000	0.000
78	A	80	SER	0	0.008	-0.004	29.870	0.029	0.029	0.000	0.000	0.000	0.000
79	A	81	HIS	0	0.010	-0.007	31.921	0.020	0.020	0.000	0.000	0.000	0.000
80	A	82	THR	0	-0.002	-0.002	35.792	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.041	0.035	33.498	0.089	0.089	0.000	0.000	0.000	0.000
82	A	84	GLU	-1	-0.746	-0.812	30.819	-10.018	-10.018	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.045	0.021	26.973	0.146	0.146	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.027	0.008	24.960	-0.450	-0.450	0.000	0.000	0.000	0.000
85	A	87	TYR	0	-0.023	-0.020	18.767	0.488	0.488	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.031	0.013	23.981	-0.141	-0.141	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.030	0.021	26.188	0.249	0.249	0.000	0.000	0.000	0.000
88	A	90	ILE	0	-0.044	-0.011	27.449	0.347	0.347	0.000	0.000	0.000	0.000
89	A	91	THR	0	0.004	0.003	30.864	-0.260	-0.260	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.020	-0.003	33.154	0.146	0.146	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.003	0.015	36.385	-0.158	-0.158	0.000	0.000	0.000	0.000
92	A	94	GLN	0	-0.026	-0.014	36.815	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.049	-0.022	38.797	0.294	0.294	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.063	-0.020	40.692	0.196	0.196	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.986	0.982	40.883	6.870	6.870	0.000	0.000	0.000	0.000
96	A	98	VAL	0	-0.002	0.005	36.713	0.143	0.143	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.030	-0.034	36.340	-0.142	-0.142	0.000	0.000	0.000	0.000
98	A	100	HIS	0	0.012	0.000	32.841	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.937	0.975	32.200	8.270	8.270	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.013	0.003	26.442	0.070	0.070	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.016	0.003	29.423	0.096	0.096	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.059	0.006	25.415	-0.265	-0.265	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.075	-0.031	23.704	0.806	0.806	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.008	0.006	17.918	-0.550	-0.550	0.000	0.000	0.000	0.000
105	A	107	PHE	0	-0.020	-0.004	18.293	0.756	0.756	0.000	0.000	0.000	0.000
106	A	108	ILE	0	0.009	0.012	15.863	-1.387	-1.387	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.017	-0.002	14.291	0.617	0.617	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.016	-0.007	16.267	-0.136	-0.136	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.826	-0.889	19.230	-15.212	-15.212	0.000	0.000	0.000	0.000
110	A	112	SER	0	-0.005	0.001	21.716	0.073	0.073	0.000	0.000	0.000	0.000
111	A	113	GLN	0	-0.016	-0.011	23.217	-0.208	-0.208	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.015	0.028	21.759	0.751	0.751	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.011	-0.022	24.728	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.017	-0.019	22.302	0.057	0.057	0.000	0.000	0.000	0.000
115	A	117	ASN	0	0.049	0.027	26.883	-0.247	-0.247	0.000	0.000	0.000	0.000
116	A	118	ASN	0	-0.081	-0.054	30.019	0.323	0.323	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.928	0.991	27.023	11.293	11.293	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.021	0.025	23.696	-0.087	-0.087	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.013	-0.007	28.231	0.253	0.253	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.032	0.017	27.340	-0.237	-0.237	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.877	-0.936	31.503	-9.517	-9.517	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.890	0.936	31.000	10.303	10.303	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.792	-0.894	33.776	-8.591	-8.591	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.081	-0.042	32.173	-0.092	-0.092	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.032	0.024	27.812	0.095	0.095	0.000	0.000	0.000	0.000
126	A	128	THR	0	0.066	0.030	25.791	-0.310	-0.310	0.000	0.000	0.000	0.000
127	A	129	PHE	0	0.011	-0.017	20.971	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	130	GLN	0	0.025	0.017	21.485	-0.580	-0.580	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.784	-0.861	22.497	-11.028	-11.028	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.016	-0.015	22.680	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	133	ASP	-1	-0.777	-0.849	17.156	-18.529	-18.529	0.000	0.000	0.000	0.000
132	A	134	PHE	0	0.024	0.016	19.380	-0.432	-0.432	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.774	0.875	21.120	10.818	10.818	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.007	-0.006	18.580	0.133	0.133	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.823	0.889	12.396	21.250	21.250	0.000	0.000	0.000	0.000
136	A	138	LYS	1	0.859	0.916	18.220	12.681	12.681	0.000	0.000	0.000	0.000
137	A	139	TYR	0	0.030	0.021	21.028	0.318	0.318	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.037	0.008	16.100	0.159	0.159	0.000	0.000	0.000	0.000
139	A	141	MET	0	-0.042	-0.017	16.827	-0.527	-0.527	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.841	-0.905	18.821	-13.141	-13.141	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.115	-0.063	21.958	0.776	0.776	0.000	0.000	0.000	0.000
142	A	144	TYR	0	-0.042	-0.029	18.106	0.302	0.302	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.868	0.927	17.539	14.909	14.909	0.000	0.000	0.000	0.000
144	A	146	ILE	0	0.007	-0.003	13.254	-0.902	-0.902	0.000	0.000	0.000	0.000
145	A	147	TYR	0	-0.005	-0.020	11.086	-1.110	-1.110	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.786	-0.869	13.379	-17.287	-17.287	0.000	0.000	0.000	0.000
147	A	149	ALA	0	0.046	0.020	12.790	-1.515	-1.515	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.025	-0.022	12.649	-1.608	-1.608	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.058	-0.020	12.427	-0.156	-0.156	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.006	0.001	11.956	-1.890	-1.890	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.044	-0.027	10.468	0.564	0.564	0.000	0.000	0.000	0.000
152	A	154	VAL	0	-0.023	-0.015	4.622	-2.066	-2.026	-0.001	-0.001	-0.037	0.000
153	A	155	SER	0	-0.044	-0.046	5.082	-10.092	-10.053	-0.001	-0.002	-0.035	0.000
154	A	156	GLY	0	0.072	0.027	7.503	3.709	3.709	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.775	0.891	10.436	20.409	20.409	0.000	0.000	0.000	0.000
156	A	158	ILE	0	0.019	0.013	13.208	1.260	1.260	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.806	-0.891	16.748	-18.393	-18.393	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.006	-0.006	19.166	0.833	0.833	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.072	0.041	22.497	-0.082	-0.082	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.049	-0.054	25.134	0.258	0.258	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.837	0.895	28.464	9.252	9.252	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.830	-0.878	29.504	-10.533	-10.533	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.004	0.010	28.788	0.080	0.080	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.867	0.929	25.451	10.424	10.424	0.000	0.000	0.000	0.000
165	A	167	HIS	0	0.005	-0.011	21.303	0.256	0.256	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.822	-0.863	20.639	-14.017	-14.017	0.000	0.000	0.000	0.000
167	A	169	GLN	0	-0.060	-0.045	14.789	-1.059	-1.059	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.014	-0.012	15.143	0.072	0.072	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.823	-0.899	8.621	-34.932	-34.932	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.013	-0.008	10.731	1.356	1.356	0.000	0.000	0.000	0.000
171	A	173	PHE	0	-0.024	-0.019	6.105	1.242	1.242	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.844	-0.909	6.398	-33.747	-33.747	0.000	0.000	0.000	0.000
173	A	175	SER	0	-0.063	-0.061	7.296	4.573	4.573	0.000	0.000	0.000	0.000
174	A	176	PRO	0	0.014	0.012	7.556	-2.603	-2.603	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.081	-0.061	8.531	0.552	0.552	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.897	-0.942	8.358	-20.565	-20.565	0.000	0.000	0.000	0.000
177	A	179	GLY	0	-0.016	0.004	10.686	-1.835	-1.835	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.033	-0.030	11.837	1.059	1.059	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.885	0.932	15.250	14.691	14.691	0.000	0.000	0.000	0.000
180	A	182	SER	0	-0.004	0.013	17.873	0.178	0.178	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.720	-0.830	12.526	-19.481	-19.481	0.000	0.000	0.000	0.000
182	A	184	ILE	0	-0.016	-0.004	12.185	-0.138	-0.138	0.000	0.000	0.000	0.000
183	A	185	PHE	0	0.012	-0.010	14.244	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.007	0.018	15.826	0.824	0.824	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.838	0.899	12.733	23.480	23.480	0.000	0.000	0.000	0.000
186	A	188	TYR	0	-0.013	-0.024	17.420	0.376	0.376	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.848	0.928	19.346	15.018	15.018	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.841	-0.930	21.446	-13.553	-13.553	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.046	-0.031	23.273	0.526	0.526	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.803	0.887	21.976	14.065	14.065	0.000	0.000	0.000	0.000
191	A	193	ILE	0	-0.024	-0.015	25.525	-0.074	-0.074	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.007	0.004	26.560	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.044	0.021	28.928	0.334	0.334	0.000	0.000	0.000	0.000
194	A	196	MET	0	0.053	0.032	29.469	-0.197	-0.197	0.000	0.000	0.000	0.000
195	A	197	LYS	1	0.881	0.942	32.759	8.559	8.559	0.000	0.000	0.000	0.000
196	A	198	ASN	0	0.029	0.003	31.708	0.371	0.371	0.000	0.000	0.000	0.000
197	A	199	PHE	0	0.021	0.032	25.735	-0.171	-0.171	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.059	-0.016	28.553	0.274	0.274	0.000	0.000	0.000	0.000
199	A	201	HIS	1	0.810	0.874	24.510	12.597	12.597	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.013	0.014	22.080	-0.210	-0.210	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.802	-0.874	20.831	-12.951	-12.951	0.000	0.000	0.000	0.000
202	A	204	ILE	0	0.015	0.002	16.584	-0.554	-0.554	0.000	0.000	0.000	0.000
203	A	205	TYR	0	0.018	0.010	14.489	0.674	0.674	0.000	0.000	0.000	0.000
204	A	206	LEU	0	0.024	0.011	12.598	-1.381	-1.381	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.808	-0.877	9.668	-25.660	-25.660	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.831	0.894	10.244	15.778	15.778	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)