FMO DATABASE

FMODB ID: NN8QQ

Calculation Name: 1TY0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TY0

Chain ID: A

ChEMBL ID:

UniProt ID: Q7BAE3

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2663846.156864
FMO2-HF: Nuclear repulsion	2578181.871272
FMO2-HF: Total energy	-85664.285592
FMO2-MP2: Total energy	-85919.005971

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:1:LYS)

Summations of interaction energy for fragment #1(A:1: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.
-150.515	-156.64	33.211	-16.371	-10.713	-0.173

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.871

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	3	ASP	-1	-0.830	-0.894	3.825	-35.397	-32.356	-0.034	-1.673	-1.333	-0.002
4	A	4	SER	0	-0.075	-0.042	6.597	3.471	3.471	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.781	-0.867	1.739	-153.535	-162.701	33.245	-14.698	-9.380	-0.171
6	A	6	ASN	0	0.064	0.026	5.999	2.419	2.419	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.004	-0.001	8.458	1.995	1.995	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.906	0.954	7.570	33.342	33.342	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.833	-0.914	6.830	-38.771	-38.771	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.060	-0.024	9.999	2.493	2.493	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.762	0.885	13.200	21.799	21.799	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.023	0.017	10.285	1.661	1.661	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.034	-0.013	13.567	0.774	0.774	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.035	-0.008	15.901	1.363	1.363	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.018	-0.003	17.643	1.241	1.241	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.010	0.009	18.050	1.011	1.011	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.028	-0.011	19.773	0.950	0.950	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.035	-0.021	21.886	0.680	0.680	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.881	-0.891	22.163	-12.362	-12.362	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.092	-0.051	24.689	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.014	0.003	27.615	0.206	0.206	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.025	-0.003	31.421	-0.053	-0.053	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.038	-0.020	33.180	0.244	0.244	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.875	-0.958	36.137	-8.202	-8.202	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.013	0.006	38.845	0.168	0.168	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.063	0.034	42.468	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.038	-0.016	45.436	0.118	0.118	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.024	0.008	45.636	0.064	0.064	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.020	0.005	47.705	0.095	0.095	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.010	0.006	46.568	-0.126	-0.126	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.804	-0.888	47.968	-6.284	-6.284	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.057	-0.050	47.410	0.220	0.220	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.025	0.007	45.830	-0.152	-0.152	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.012	0.011	42.784	0.143	0.143	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.005	-0.027	42.555	0.036	0.036	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.031	-0.008	38.837	0.032	0.032	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.779	-0.836	39.290	-8.361	-8.361	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.016	-0.016	40.634	0.278	0.278	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.047	-0.029	40.481	-0.103	-0.103	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.029	-0.023	42.876	0.211	0.211	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.759	-0.842	44.328	-6.785	-6.785	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.026	-0.024	41.328	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.051	-0.018	45.721	-0.057	-0.057	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.042	-0.010	47.882	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.022	-0.039	45.072	0.061	0.061	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.839	0.924	39.490	7.889	7.889	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.842	0.930	45.881	6.390	6.390	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.843	0.907	42.350	7.491	7.491	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.007	0.005	46.272	0.038	0.038	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.001	-0.017	38.768	-0.134	-0.134	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.000	0.017	42.768	0.088	0.088	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.015	-0.016	38.167	-0.222	-0.222	0.000	0.000	0.000	0.000
53	A	53	ASH	0	-0.045	-0.042	37.999	0.136	0.136	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.057	-0.042	37.095	-0.252	-0.252	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.745	-0.855	33.651	-9.384	-9.384	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.026	-0.041	35.585	-0.235	-0.235	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.898	-0.965	33.583	-9.346	-9.346	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.003	-0.014	37.417	0.176	0.176	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.028	-0.008	40.736	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.060	0.031	39.373	0.100	0.100	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.033	0.002	42.532	0.132	0.132	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.009	-0.004	44.828	0.095	0.095	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.860	0.951	42.422	7.625	7.625	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.037	-0.014	43.974	0.057	0.057	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.012	0.004	48.742	0.107	0.107	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.955	0.962	50.626	5.998	5.998	0.000	0.000	0.000	0.000
67	A	67	ASN	0	0.001	0.000	51.621	0.055	0.055	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.033	0.041	49.764	0.092	0.092	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.872	0.924	49.977	5.976	5.976	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.003	-0.016	44.911	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.051	-0.034	43.307	0.102	0.102	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.000	-0.012	38.460	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.018	0.007	33.358	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.010	0.001	33.996	-0.081	-0.081	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.010	0.005	28.014	0.068	0.068	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.018	0.000	30.296	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.023	-0.020	27.323	-0.520	-0.520	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.041	-0.014	27.168	-0.422	-0.422	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.007	0.009	28.658	0.357	0.357	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.021	0.003	31.663	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.941	0.959	34.391	8.168	8.168	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.011	0.009	37.284	0.180	0.180	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.773	-0.861	38.553	-7.787	-7.787	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.025	-0.025	38.587	0.209	0.209	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.012	0.014	35.444	-0.142	-0.142	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.033	0.015	33.180	0.218	0.218	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.004	-0.003	32.688	-0.326	-0.326	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.038	0.033	28.263	0.172	0.172	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.065	0.033	33.540	-0.079	-0.079	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.014	0.014	36.320	0.042	0.042	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.031	-0.007	37.143	0.153	0.153	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.001	0.007	40.857	0.026	0.026	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.030	0.010	43.494	0.073	0.073	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.022	0.016	47.166	-0.078	-0.078	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.011	-0.027	48.714	0.122	0.122	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.012	-0.025	50.480	0.040	0.040	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.020	-0.012	51.394	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.038	-0.009	46.647	-0.147	-0.147	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.054	0.032	47.472	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.880	-0.934	46.390	-6.387	-6.387	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.032	-0.024	46.597	-0.242	-0.242	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.013	0.015	45.229	0.136	0.136	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.926	0.972	43.499	7.058	7.058	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.012	0.010	38.115	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.024	-0.029	39.457	-0.084	-0.084	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.068	0.018	36.139	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.095	-0.038	35.104	0.193	0.193	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.012	0.018	27.713	-0.230	-0.230	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.022	0.006	30.088	0.131	0.131	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.004	-0.003	24.192	-0.462	-0.462	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.777	-0.873	23.007	-13.554	-13.554	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.013	0.008	25.929	0.254	0.254	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.018	0.008	29.233	0.448	0.448	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.028	0.005	30.625	-0.505	-0.505	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.052	-0.028	28.694	0.041	0.041	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.938	0.962	32.165	9.301	9.301	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.022	0.026	34.690	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.066	-0.037	31.714	0.106	0.106	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.012	-0.016	36.356	0.193	0.193	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.007	-0.001	38.968	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.011	0.014	33.642	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.016	0.008	33.272	-0.175	-0.175	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.842	0.899	36.241	7.485	7.485	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.024	-0.014	37.125	-0.164	-0.164	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.788	-0.871	40.823	-7.239	-7.239	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.837	0.938	39.941	8.154	8.154	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.038	0.018	44.369	-0.122	-0.122	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.018	-0.008	43.929	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.020	0.001	38.247	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.077	0.043	36.623	-0.101	-0.101	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.030	0.006	32.587	-0.063	-0.063	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.024	0.018	31.488	-0.446	-0.446	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.768	-0.860	32.199	-8.549	-8.549	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.003	-0.012	33.453	-0.129	-0.129	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.782	-0.860	28.238	-11.737	-11.737	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.004	0.004	28.379	-0.270	-0.270	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.810	0.890	29.339	8.424	8.424	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.009	0.009	29.342	-0.114	-0.114	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.819	0.888	23.184	12.632	12.632	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.027	-0.002	25.929	-0.202	-0.202	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.023	0.018	27.389	-0.173	-0.173	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.010	-0.006	25.112	-0.111	-0.111	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.053	-0.010	22.130	-0.383	-0.383	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.025	-0.023	23.534	-0.129	-0.129	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.073	-0.030	26.189	0.105	0.105	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.031	-0.024	24.447	0.106	0.106	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.905	0.959	20.034	12.395	12.395	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.004	0.023	19.380	-1.004	-1.004	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.018	-0.028	17.541	-0.469	-0.469	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.796	-0.883	15.789	-19.610	-19.610	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.008	-0.021	10.884	-0.177	-0.177	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.078	-0.053	12.486	-2.134	-2.134	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.038	-0.008	14.420	0.680	0.680	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.006	-0.018	15.718	-1.000	-1.000	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.003	-0.001	17.148	-0.153	-0.153	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.011	0.010	13.987	-0.990	-0.990	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.956	0.976	16.969	16.370	16.370	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.045	0.012	20.087	0.232	0.232	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.002	0.020	23.468	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.005	0.012	26.707	0.177	0.177	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.820	-0.905	29.636	-9.947	-9.947	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.052	-0.037	32.960	0.139	0.139	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.042	0.035	36.187	0.083	0.083	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.032	-0.022	39.432	0.149	0.149	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.049	-0.050	42.272	0.144	0.144	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.002	-0.008	45.808	0.036	0.036	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.054	-0.036	42.902	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.961	0.995	40.728	7.182	7.182	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.069	0.026	36.630	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.834	-0.893	34.683	-9.233	-9.233	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.004	-0.015	30.559	-0.238	-0.238	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.014	-0.006	28.145	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.021	0.009	20.794	-0.201	-0.201	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.017	0.010	23.384	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.026	-0.025	17.221	-0.164	-0.164	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.829	-0.893	18.893	-14.308	-14.308	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.000	0.002	17.374	0.500	0.500	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.022	0.003	14.529	-0.870	-0.870	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.042	0.003	9.923	1.743	1.743	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.000	-0.010	12.306	-0.148	-0.148	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.067	-0.001	14.848	0.739	0.739	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.031	-0.003	18.004	-0.069	-0.069	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.907	0.941	20.595	13.137	13.137	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.001	0.012	23.414	0.492	0.492	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.825	-0.897	21.244	-13.910	-13.910	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.023	0.012	19.109	0.242	0.242	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.010	-0.018	23.373	0.323	0.323	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.939	0.975	26.656	11.852	11.852	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.815	0.900	24.800	12.906	12.906	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.040	-0.044	28.088	0.181	0.181	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.820	0.914	31.881	9.708	9.708	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.822	-0.903	33.733	-9.064	-9.064	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.058	-0.051	35.525	0.157	0.157	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.811	0.910	34.628	9.502	9.502	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.054	-0.045	37.594	-0.067	-0.067	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.022	0.004	37.770	0.067	0.067	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.043	-0.028	41.739	0.037	0.037	0.000	0.000	0.000	0.000
198	A	198	MET	0	0.040	0.018	41.823	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.837	0.910	44.880	6.544	6.544	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.797	-0.884	45.302	-6.693	-6.693	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.023	0.008	38.245	-0.133	-0.133	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.044	-0.010	42.280	0.223	0.223	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.044	-0.030	38.073	0.279	0.279	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.010	0.016	33.128	-0.076	-0.076	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.789	-0.885	33.498	-8.841	-8.841	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.002	-0.005	27.607	-0.219	-0.219	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.003	0.010	27.759	0.066	0.066	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.016	-0.008	23.206	-0.539	-0.539	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.004	-0.018	21.721	0.327	0.327	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.040	-0.048	18.710	-0.756	-0.756	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.819	0.919	17.660	13.348	13.348	0.000	0.000	0.000	0.000

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