FMO DATABASE

FMODB ID: 897MY

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	OptH
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	-2663855.578646
FMO2-HF: Nuclear repulsion	2578192.097593
FMO2-HF: Total energy	-85663.481053
FMO2-MP2: Total energy	-85918.247815

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.
-125.432	-126.788	19.018	-10.005	-7.657	-0.101

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 : 0.902 / q_NPA : 0.930

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	-0.788	-0.869	3.825	-34.207	-31.112	-0.034	-1.700	-1.361	-0.002
4	A	4	SER	0	-0.090	-0.063	6.590	2.581	2.581	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.897	-0.948	1.728	-128.505	-132.956	19.052	-8.305	-6.296	-0.099
6	A	6	ASN	0	0.092	0.048	6.068	1.833	1.833	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.017	-0.007	8.438	1.963	1.963	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.918	0.961	7.145	34.975	34.975	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.816	-0.909	6.847	-39.346	-39.346	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.053	-0.021	10.079	2.421	2.421	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.783	0.901	13.345	21.919	21.919	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.019	0.017	10.248	1.657	1.657	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.051	-0.021	13.558	0.402	0.402	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.029	-0.003	15.909	1.342	1.342	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.023	0.000	17.642	1.192	1.192	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.006	0.005	18.095	0.954	0.954	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.027	-0.012	19.729	0.942	0.942	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.039	-0.024	21.871	0.687	0.687	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.892	-0.910	22.098	-12.369	-12.369	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.078	-0.048	24.660	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.013	0.010	27.568	0.195	0.195	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.035	-0.014	31.371	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.029	-0.013	33.157	0.230	0.230	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.917	-0.964	36.104	-8.159	-8.159	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.010	-0.002	38.831	0.183	0.183	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.037	0.016	42.452	0.036	0.036	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.019	0.002	45.440	0.124	0.124	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.011	0.015	45.458	0.076	0.076	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.012	-0.004	47.693	0.102	0.102	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.011	0.003	46.549	-0.126	-0.126	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.810	-0.898	47.936	-6.301	-6.301	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.089	-0.058	47.174	0.146	0.146	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.020	0.003	45.884	-0.151	-0.151	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.030	0.024	42.825	0.133	0.133	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.020	-0.059	42.457	0.020	0.020	0.000	0.000	0.000	0.000
36	A	36	HIS	0	-0.019	0.021	38.841	0.069	0.069	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.787	-0.826	38.748	-8.508	-8.508	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.016	-0.006	40.597	0.281	0.281	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.005	-0.003	40.762	-0.109	-0.109	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.022	-0.017	43.057	0.212	0.212	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.759	-0.842	44.279	-6.778	-6.778	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.022	-0.022	41.373	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.034	-0.025	45.660	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.064	-0.023	47.795	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.010	-0.050	44.981	0.054	0.054	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.848	0.930	39.412	7.899	7.899	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.863	0.946	45.775	6.333	6.333	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.966	0.982	42.263	7.479	7.479	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.004	0.009	46.991	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.002	-0.012	38.929	-0.139	-0.139	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.005	0.020	42.682	0.081	0.081	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.019	-0.013	38.209	-0.224	-0.224	0.000	0.000	0.000	0.000
53	A	53	ASH	0	-0.063	-0.082	37.647	0.114	0.114	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.076	-0.043	37.099	-0.252	-0.252	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.779	-0.879	33.834	-9.242	-9.242	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.054	-0.052	35.615	-0.237	-0.237	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.923	-0.973	33.840	-9.265	-9.265	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.011	-0.012	37.495	0.171	0.171	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.021	-0.007	40.819	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.038	0.032	39.517	0.100	0.100	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.027	-0.004	42.569	0.146	0.146	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.007	0.001	44.884	0.094	0.094	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.864	0.948	42.675	7.600	7.600	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.030	-0.008	44.020	0.051	0.051	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.002	0.001	48.802	0.109	0.109	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.976	0.963	50.847	5.936	5.936	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.013	-0.017	51.626	0.052	0.052	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.022	0.043	49.290	0.091	0.091	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.900	0.950	49.982	5.983	5.983	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.001	-0.016	44.957	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.048	-0.034	43.309	0.098	0.098	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.002	-0.009	38.460	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.021	0.005	33.425	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.017	-0.003	34.024	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.018	0.000	28.108	0.057	0.057	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.026	0.003	29.802	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.023	-0.002	27.312	-0.450	-0.450	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.045	-0.017	27.090	-0.427	-0.427	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.010	0.014	28.710	0.350	0.350	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.027	0.004	31.514	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.939	0.962	34.237	8.193	8.193	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.002	-0.002	37.107	0.170	0.170	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.884	-0.929	38.414	-7.825	-7.825	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.029	-0.029	38.283	0.206	0.206	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.020	0.009	35.242	-0.132	-0.132	0.000	0.000	0.000	0.000
86	A	86	TYR	0	0.017	0.010	33.125	0.221	0.221	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.001	-0.003	32.669	-0.336	-0.336	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.019	0.002	28.349	0.185	0.185	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.073	0.041	33.562	-0.090	-0.090	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.009	0.007	36.368	0.039	0.039	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.028	-0.002	37.191	0.153	0.153	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.009	0.009	40.904	0.021	0.021	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.016	0.002	43.561	0.075	0.075	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.008	0.024	47.236	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.012	-0.025	48.765	0.124	0.124	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.010	-0.002	50.437	0.035	0.035	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.023	-0.015	51.440	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.039	-0.005	46.724	-0.149	-0.149	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.048	0.025	47.517	-0.059	-0.059	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.924	-0.970	46.476	-6.386	-6.386	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.013	-0.016	46.535	-0.233	-0.233	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.002	0.007	45.302	0.126	0.126	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.929	0.974	43.509	7.025	7.025	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.033	0.020	37.955	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.031	-0.033	39.414	-0.085	-0.085	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.058	0.014	36.072	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.099	-0.025	35.063	0.184	0.184	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.018	0.019	27.741	-0.218	-0.218	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.026	0.007	30.050	0.121	0.121	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.002	-0.001	24.195	-0.452	-0.452	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.776	-0.888	23.137	-13.370	-13.370	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.004	0.003	25.892	0.254	0.254	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.008	0.011	29.197	0.442	0.442	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.026	0.008	30.597	-0.519	-0.519	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.061	-0.038	28.705	0.046	0.046	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.942	0.959	32.147	9.222	9.222	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.019	0.032	34.663	-0.092	-0.092	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.071	-0.042	31.736	0.105	0.105	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.012	-0.014	36.307	0.191	0.191	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.020	-0.007	38.914	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.010	0.012	33.635	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.028	0.016	33.293	-0.175	-0.175	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.929	0.972	36.177	7.511	7.511	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.035	-0.019	37.396	-0.167	-0.167	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.807	-0.900	40.853	-7.257	-7.257	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.812	0.929	40.260	8.084	8.084	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.017	0.011	44.466	-0.119	-0.119	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.006	0.000	43.976	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.011	-0.016	38.213	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.083	0.049	36.730	-0.074	-0.074	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.039	0.008	32.735	-0.063	-0.063	0.000	0.000	0.000	0.000
132	A	132	GLN	0	0.017	0.011	31.450	-0.418	-0.418	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.777	-0.876	32.282	-8.578	-8.578	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.002	-0.010	33.437	-0.131	-0.131	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.760	-0.844	28.367	-11.703	-11.703	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.008	0.004	28.409	-0.276	-0.276	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.831	0.909	29.402	8.428	8.428	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.003	0.013	29.244	-0.104	-0.104	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.817	0.884	23.244	12.600	12.600	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.029	0.011	25.758	-0.207	-0.207	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.012	0.018	27.324	-0.103	-0.103	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.002	-0.012	25.143	-0.107	-0.107	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.046	-0.030	21.768	-0.364	-0.364	0.000	0.000	0.000	0.000
144	A	144	GLN	0	-0.043	-0.035	23.474	-0.126	-0.126	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.064	-0.036	26.128	0.079	0.079	0.000	0.000	0.000	0.000
146	A	146	TYR	0	-0.041	-0.030	24.287	0.200	0.200	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.915	0.974	19.957	12.499	12.499	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.011	0.026	19.328	-0.914	-0.914	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.026	-0.036	17.476	-0.436	-0.436	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.819	-0.902	16.008	-19.517	-19.517	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.033	-0.028	10.829	-0.172	-0.172	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.042	-0.030	12.446	-2.134	-2.134	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.020	0.025	14.383	0.915	0.915	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.001	-0.022	15.704	-0.996	-0.996	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.005	0.001	17.135	-0.093	-0.093	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.003	0.002	13.924	-0.950	-0.950	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.950	0.977	16.910	16.024	16.024	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.041	0.009	20.166	0.228	0.228	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.004	0.022	23.523	0.023	0.023	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.006	0.015	26.741	0.163	0.163	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.852	-0.950	29.647	-9.798	-9.798	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.049	-0.032	32.981	0.143	0.143	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.038	0.028	36.190	0.084	0.084	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.023	-0.014	39.452	0.136	0.136	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.027	-0.029	42.272	0.107	0.107	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.005	-0.004	45.818	0.036	0.036	0.000	0.000	0.000	0.000
167	A	167	ASN	0	-0.054	-0.034	42.971	-0.071	-0.071	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.962	0.994	40.741	7.224	7.224	0.000	0.000	0.000	0.000
169	A	169	HIS	0	0.067	0.025	36.526	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.881	-0.925	34.596	-9.173	-9.173	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.030	0.023	30.351	-0.236	-0.236	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.020	-0.010	28.267	-0.055	-0.055	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.027	0.012	20.861	-0.203	-0.203	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.023	0.011	23.325	-0.023	-0.023	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.041	-0.033	17.382	-0.181	-0.181	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.829	-0.893	18.925	-14.363	-14.363	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.003	0.001	17.523	0.470	0.470	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.023	0.010	14.617	-0.932	-0.932	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.037	-0.001	9.913	1.718	1.718	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.010	-0.005	12.354	-0.120	-0.120	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.055	0.007	14.833	0.729	0.729	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.038	0.031	18.017	-0.070	-0.070	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.907	0.940	20.556	13.112	13.112	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.005	0.021	23.390	0.509	0.509	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.833	-0.929	20.964	-14.044	-14.044	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.016	0.005	19.178	0.260	0.260	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.011	-0.013	23.433	0.320	0.320	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.958	0.988	26.707	11.526	11.526	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.806	0.890	24.870	12.894	12.894	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.036	-0.042	28.284	0.180	0.180	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.851	0.932	31.896	9.879	9.879	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.827	-0.899	33.837	-9.122	-9.122	0.000	0.000	0.000	0.000
193	A	193	ASN	0	-0.046	-0.043	35.617	0.117	0.117	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.853	0.940	34.188	9.523	9.523	0.000	0.000	0.000	0.000
195	A	195	THR	0	-0.048	-0.039	37.713	-0.068	-0.068	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.020	0.003	37.982	0.068	0.068	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.046	-0.016	41.884	0.041	0.041	0.000	0.000	0.000	0.000
198	A	198	MET	0	0.047	0.018	41.590	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.891	0.944	45.023	6.485	6.485	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.847	-0.923	45.272	-6.732	-6.732	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.051	-0.016	38.249	-0.149	-0.149	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.048	-0.035	42.296	0.222	0.222	0.000	0.000	0.000	0.000
203	A	203	HIS	0	-0.005	0.014	38.318	0.221	0.221	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.004	0.015	32.789	-0.069	-0.069	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.823	-0.911	33.198	-8.887	-8.887	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.013	-0.011	27.724	-0.213	-0.213	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.003	0.010	27.615	0.036	0.036	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.021	-0.010	23.170	-0.527	-0.527	0.000	0.000	0.000	0.000
209	A	209	TRP	0	0.006	-0.018	21.494	0.283	0.283	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.044	-0.041	18.681	-0.750	-0.750	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.829	0.924	17.623	13.166	13.166	0.000	0.000	0.000	0.000

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