FMO DATABASE

FMODB ID: 897GY

Calculation Name: 1C90-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1C90

Chain ID: A

ChEMBL ID:

UniProt ID: P04067

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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3446282.449778
FMO2-HF: Nuclear repulsion	3347519.351439
FMO2-HF: Total energy	-98763.098339
FMO2-MP2: Total energy	-99057.431618

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:6:LYS)

Summations of interaction energy for fragment #1(A:6: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.
-284.147	-280.414	29.18	-15.009	-17.906	-0.158

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.903

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	8	GLY	0	0.047	0.020	3.761	-1.696	-0.065	-0.029	-0.625	-0.977	0.003
4	A	9	PRO	0	-0.047	-0.024	4.567	-5.898	-5.788	-0.001	-0.015	-0.094	0.000
5	A	10	THR	0	0.008	0.025	3.791	-13.763	-13.515	-0.001	-0.113	-0.135	-0.001
6	A	11	SER	0	0.013	-0.008	3.546	9.376	9.549	-0.001	-0.033	-0.140	0.000
7	A	12	VAL	0	-0.020	-0.019	5.938	-1.264	-1.264	0.000	0.000	0.000	0.000
8	A	13	ALA	0	-0.008	-0.011	8.935	1.418	1.418	0.000	0.000	0.000	0.000
9	A	14	TYR	0	-0.026	-0.038	10.814	0.509	0.509	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.016	-0.024	13.983	-0.092	-0.092	0.000	0.000	0.000	0.000
11	A	16	GLU	-1	-0.737	-0.856	16.592	-13.653	-13.653	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.014	-0.006	19.389	0.364	0.364	0.000	0.000	0.000	0.000
13	A	18	ASN	0	-0.060	-0.021	21.449	0.899	0.899	0.000	0.000	0.000	0.000
14	A	19	ASN	0	-0.068	-0.040	23.070	0.398	0.398	0.000	0.000	0.000	0.000
15	A	20	ASN	0	-0.002	-0.001	18.747	0.138	0.138	0.000	0.000	0.000	0.000
16	A	21	SER	0	0.028	0.010	19.027	-0.437	-0.437	0.000	0.000	0.000	0.000
17	A	22	MET	0	0.051	0.025	14.424	-0.339	-0.339	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.014	0.003	14.057	-1.716	-1.716	0.000	0.000	0.000	0.000
19	A	24	ASN	0	-0.045	-0.027	13.977	-0.604	-0.604	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.031	0.021	8.789	-0.924	-0.924	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.062	0.034	8.925	-3.454	-3.454	0.000	0.000	0.000	0.000
22	A	27	LYS	1	0.845	0.938	10.117	18.802	18.802	0.000	0.000	0.000	0.000
23	A	28	TYR	0	0.036	0.034	8.389	2.391	2.391	0.000	0.000	0.000	0.000
24	A	29	THR	0	0.012	0.009	6.039	-3.499	-3.499	0.000	0.000	0.000	0.000
25	A	30	LEU	0	-0.022	-0.010	2.133	1.790	2.557	1.831	-0.578	-2.019	-0.007
26	A	31	ALA	0	-0.026	-0.013	6.183	1.954	1.954	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.942	-0.960	5.032	-24.129	-24.129	0.000	0.000	0.000	0.000
28	A	33	GLY	0	0.010	0.003	3.640	-5.709	-5.111	0.003	-0.220	-0.381	-0.001
29	A	34	GLY	0	-0.010	-0.014	4.845	0.909	0.965	-0.001	-0.008	-0.047	0.000
30	A	35	GLY	0	-0.017	-0.009	2.123	-0.705	-0.422	2.702	-1.659	-1.326	0.004
31	A	36	ASN	0	0.013	0.000	2.838	7.535	7.677	0.398	0.837	-1.377	-0.005
32	A	37	ALA	0	0.023	0.008	2.294	-26.759	-26.890	5.277	-2.192	-2.954	-0.032
33	A	38	PHE	0	-0.036	-0.019	3.484	-5.784	-5.267	0.005	-0.263	-0.260	-0.002
34	A	39	ASP	-1	-0.757	-0.860	1.714	-137.563	-140.953	17.871	-8.911	-5.570	-0.104
35	A	40	VAL	0	-0.006	-0.001	4.557	7.408	7.490	-0.001	-0.028	-0.053	0.000
36	A	41	ALA	0	-0.001	0.007	8.305	-0.112	-0.112	0.000	0.000	0.000	0.000
37	A	42	VAL	0	-0.005	-0.005	11.221	1.076	1.076	0.000	0.000	0.000	0.000
38	A	43	ILE	0	-0.019	-0.035	14.597	0.615	0.615	0.000	0.000	0.000	0.000
39	A	44	PHE	0	0.012	0.015	17.987	0.367	0.367	0.000	0.000	0.000	0.000
40	A	45	ALA	0	0.076	0.011	20.118	0.131	0.131	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.096	-0.027	22.681	0.621	0.621	0.000	0.000	0.000	0.000
42	A	47	ASN	0	-0.026	-0.015	25.333	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.009	0.014	28.329	0.091	0.091	0.000	0.000	0.000	0.000
44	A	49	ASN	0	0.030	0.012	30.702	-0.156	-0.156	0.000	0.000	0.000	0.000
45	A	50	TYR	0	-0.008	-0.024	34.124	0.022	0.022	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.822	-0.869	37.637	-7.508	-7.508	0.000	0.000	0.000	0.000
47	A	52	THR	0	0.050	0.005	40.730	0.040	0.040	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.009	0.019	43.476	0.137	0.137	0.000	0.000	0.000	0.000
49	A	54	THR	0	-0.020	-0.034	42.633	0.105	0.105	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.784	0.894	42.646	7.024	7.024	0.000	0.000	0.000	0.000
51	A	56	THR	0	-0.047	-0.023	39.103	-0.155	-0.155	0.000	0.000	0.000	0.000
52	A	57	ALA	0	0.033	0.012	34.394	0.026	0.026	0.000	0.000	0.000	0.000
53	A	58	TYR	0	-0.030	-0.005	34.078	0.008	0.008	0.000	0.000	0.000	0.000
54	A	59	LEU	0	0.002	0.003	26.569	-0.104	-0.104	0.000	0.000	0.000	0.000
55	A	60	HIS	0	-0.058	-0.032	29.718	0.346	0.346	0.000	0.000	0.000	0.000
56	A	61	PHE	0	0.032	0.013	25.632	-0.416	-0.416	0.000	0.000	0.000	0.000
57	A	62	ASN	0	0.045	0.027	27.158	0.207	0.207	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.790	-0.904	28.641	-10.160	-10.160	0.000	0.000	0.000	0.000
59	A	64	ASN	0	-0.003	0.011	25.722	0.064	0.064	0.000	0.000	0.000	0.000
60	A	65	VAL	0	0.002	0.003	23.347	-0.418	-0.418	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.039	-0.039	24.563	-0.475	-0.475	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.863	0.925	26.081	10.851	10.851	0.000	0.000	0.000	0.000
63	A	68	VAL	0	0.017	0.004	20.674	-0.159	-0.159	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.007	0.002	21.576	-0.431	-0.431	0.000	0.000	0.000	0.000
65	A	70	ASP	-1	-0.876	-0.933	23.659	-11.136	-11.136	0.000	0.000	0.000	0.000
66	A	71	ASN	0	-0.126	-0.066	24.384	0.292	0.292	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.075	0.039	20.834	-0.512	-0.512	0.000	0.000	0.000	0.000
68	A	73	VAL	0	-0.015	-0.010	19.983	-0.886	-0.886	0.000	0.000	0.000	0.000
69	A	74	THR	0	0.009	-0.003	20.581	-0.564	-0.564	0.000	0.000	0.000	0.000
70	A	75	GLN	0	-0.012	-0.015	18.955	-0.938	-0.938	0.000	0.000	0.000	0.000
71	A	76	ILE	0	-0.013	-0.010	16.117	-0.896	-0.896	0.000	0.000	0.000	0.000
72	A	77	ARG	1	0.842	0.918	15.245	14.926	14.926	0.000	0.000	0.000	0.000
73	A	78	PRO	0	0.004	-0.003	15.331	-0.961	-0.961	0.000	0.000	0.000	0.000
74	A	79	LEU	0	0.019	0.024	11.287	-1.181	-1.181	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.032	-0.002	10.678	-1.304	-1.304	0.000	0.000	0.000	0.000
76	A	81	GLN	0	-0.093	-0.049	12.162	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	82	GLN	0	-0.057	-0.022	7.482	2.444	2.444	0.000	0.000	0.000	0.000
78	A	83	GLY	0	-0.001	0.011	7.649	-3.156	-3.156	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.104	-0.039	6.448	-3.253	-3.253	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.891	0.934	8.212	30.667	30.667	0.000	0.000	0.000	0.000
81	A	86	VAL	0	-0.009	-0.007	10.362	-0.523	-0.523	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.004	0.012	12.683	1.204	1.204	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.025	-0.005	15.520	0.097	0.097	0.000	0.000	0.000	0.000
84	A	89	SER	0	-0.014	-0.016	18.562	0.466	0.466	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.038	-0.022	20.148	0.680	0.680	0.000	0.000	0.000	0.000
86	A	91	LEU	0	0.002	0.002	23.877	-0.076	-0.076	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.029	0.000	26.008	0.408	0.408	0.000	0.000	0.000	0.000
88	A	93	ASN	0	-0.034	-0.040	29.353	-0.113	-0.113	0.000	0.000	0.000	0.000
89	A	94	HIS	1	0.842	0.886	31.660	10.110	10.110	0.000	0.000	0.000	0.000
90	A	95	GLN	0	0.012	0.005	34.648	0.435	0.435	0.000	0.000	0.000	0.000
91	A	96	GLY	0	-0.021	0.024	36.520	0.245	0.245	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.026	-0.012	35.194	0.015	0.015	0.000	0.000	0.000	0.000
93	A	98	GLY	0	0.061	0.005	31.701	-0.240	-0.240	0.000	0.000	0.000	0.000
94	A	99	PHE	0	0.011	0.002	26.222	0.249	0.249	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.023	0.023	30.305	0.087	0.087	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.036	-0.035	32.702	0.081	0.081	0.000	0.000	0.000	0.000
97	A	102	PHE	0	0.029	0.022	31.160	0.327	0.327	0.000	0.000	0.000	0.000
98	A	103	PRO	0	0.003	-0.003	36.359	0.031	0.031	0.000	0.000	0.000	0.000
99	A	104	SER	0	0.001	-0.008	38.648	0.108	0.108	0.000	0.000	0.000	0.000
100	A	105	GLN	0	0.081	0.034	35.722	-0.368	-0.368	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.010	-0.004	36.092	-0.185	-0.185	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.003	-0.003	36.849	-0.154	-0.154	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.028	0.013	32.730	-0.181	-0.181	0.000	0.000	0.000	0.000
104	A	109	SER	0	0.029	0.007	32.098	-0.404	-0.404	0.000	0.000	0.000	0.000
105	A	110	ALA	0	-0.072	-0.034	32.562	-0.180	-0.180	0.000	0.000	0.000	0.000
106	A	111	PHE	0	0.036	0.010	27.712	-0.126	-0.126	0.000	0.000	0.000	0.000
107	A	112	ALA	0	0.029	0.009	28.181	-0.326	-0.326	0.000	0.000	0.000	0.000
108	A	113	LYS	1	0.939	0.975	27.889	9.143	9.143	0.000	0.000	0.000	0.000
109	A	114	GLN	0	0.047	0.035	29.412	-0.119	-0.119	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.017	0.001	24.294	-0.228	-0.228	0.000	0.000	0.000	0.000
111	A	116	SER	0	0.032	-0.009	24.443	-0.370	-0.370	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.913	-0.947	25.288	-10.801	-10.801	0.000	0.000	0.000	0.000
113	A	118	ALA	0	-0.045	-0.025	24.902	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	119	VAL	0	-0.006	-0.002	19.864	-0.291	-0.291	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.014	0.009	21.921	-0.430	-0.430	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.888	0.955	24.217	11.005	11.005	0.000	0.000	0.000	0.000
117	A	122	TYR	0	-0.011	-0.009	22.478	0.401	0.401	0.000	0.000	0.000	0.000
118	A	123	GLY	0	0.003	0.026	20.634	-0.563	-0.563	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.038	-0.014	17.584	-0.903	-0.903	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.771	-0.879	13.706	-22.698	-22.698	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.034	0.009	15.900	-0.187	-0.187	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.060	-0.025	17.617	0.177	0.177	0.000	0.000	0.000	0.000
123	A	128	ASP	-1	-0.727	-0.806	16.911	-18.404	-18.404	0.000	0.000	0.000	0.000
124	A	129	PHE	0	-0.005	-0.005	18.969	0.834	0.834	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.741	-0.874	21.386	-14.488	-14.488	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.816	-0.886	23.155	-10.424	-10.424	0.000	0.000	0.000	0.000
127	A	132	GLN	0	-0.024	-0.036	23.710	0.714	0.714	0.000	0.000	0.000	0.000
128	A	133	TYR	0	0.033	0.004	26.282	0.253	0.253	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.049	0.052	30.958	0.220	0.220	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.871	-0.911	32.804	-8.902	-8.902	0.000	0.000	0.000	0.000
131	A	136	TYR	0	-0.010	-0.030	30.972	0.335	0.335	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.037	0.032	37.398	0.100	0.100	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.045	-0.017	38.387	0.383	0.383	0.000	0.000	0.000	0.000
134	A	139	ASN	0	-0.059	-0.041	40.049	0.100	0.100	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.018	0.008	43.318	0.060	0.060	0.000	0.000	0.000	0.000
136	A	141	THR	0	-0.060	-0.021	39.301	0.023	0.023	0.000	0.000	0.000	0.000
137	A	142	ALA	0	0.022	0.010	40.915	0.112	0.112	0.000	0.000	0.000	0.000
138	A	143	GLN	0	0.006	-0.015	38.985	-0.373	-0.373	0.000	0.000	0.000	0.000
139	A	144	PRO	0	-0.015	-0.011	34.493	0.022	0.022	0.000	0.000	0.000	0.000
140	A	145	ASN	0	-0.024	-0.003	36.099	0.132	0.132	0.000	0.000	0.000	0.000
141	A	146	ASP	-1	-0.860	-0.945	35.373	-8.847	-8.847	0.000	0.000	0.000	0.000
142	A	147	SER	0	-0.056	-0.019	34.888	-0.155	-0.155	0.000	0.000	0.000	0.000
143	A	148	SER	0	-0.054	-0.024	32.758	-0.161	-0.161	0.000	0.000	0.000	0.000
144	A	149	PHE	0	0.061	0.023	24.559	-0.064	-0.064	0.000	0.000	0.000	0.000
145	A	150	VAL	0	0.045	0.043	29.289	-0.318	-0.318	0.000	0.000	0.000	0.000
146	A	151	HIS	0	-0.014	-0.014	30.502	-0.283	-0.283	0.000	0.000	0.000	0.000
147	A	152	LEU	0	-0.014	-0.006	27.835	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	153	VAL	0	0.033	0.021	24.405	-0.201	-0.201	0.000	0.000	0.000	0.000
149	A	154	THR	0	-0.057	-0.031	26.625	-0.274	-0.274	0.000	0.000	0.000	0.000
150	A	155	ALA	0	-0.036	-0.017	28.717	-0.082	-0.082	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.007	-0.009	22.883	-0.031	-0.031	0.000	0.000	0.000	0.000
152	A	157	ARG	1	0.798	0.875	18.742	15.515	15.515	0.000	0.000	0.000	0.000
153	A	158	ALA	0	-0.053	-0.019	25.129	-0.094	-0.094	0.000	0.000	0.000	0.000
154	A	159	ASN	0	-0.020	-0.009	27.383	-0.292	-0.292	0.000	0.000	0.000	0.000
155	A	160	MET	0	-0.012	0.016	20.529	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	161	PRO	0	0.017	0.004	22.494	-0.565	-0.565	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.855	-0.909	19.897	-15.735	-15.735	0.000	0.000	0.000	0.000
158	A	163	LYS	1	0.799	0.894	17.533	15.285	15.285	0.000	0.000	0.000	0.000
159	A	164	ILE	0	0.004	0.004	11.922	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.014	0.002	16.224	0.684	0.684	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.030	-0.030	15.286	-0.626	-0.626	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.028	-0.020	17.398	0.951	0.951	0.000	0.000	0.000	0.000
163	A	168	TYR	0	0.031	0.017	16.787	-1.049	-1.049	0.000	0.000	0.000	0.000
164	A	169	ASN	0	-0.032	-0.019	19.987	1.148	1.148	0.000	0.000	0.000	0.000
165	A	170	ILE	0	-0.019	-0.010	21.988	0.358	0.358	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.032	0.027	25.145	0.053	0.053	0.000	0.000	0.000	0.000
167	A	172	PRO	0	-0.052	-0.050	28.514	-0.062	-0.062	0.000	0.000	0.000	0.000
168	A	173	ALA	0	0.028	0.006	27.606	0.142	0.142	0.000	0.000	0.000	0.000
169	A	174	ALA	0	0.040	0.036	24.957	0.031	0.031	0.000	0.000	0.000	0.000
170	A	175	SER	0	-0.047	-0.011	26.453	0.007	0.007	0.000	0.000	0.000	0.000
171	A	176	ARG	1	0.840	0.918	29.258	9.928	9.928	0.000	0.000	0.000	0.000
172	A	177	LEU	0	0.049	0.021	25.120	-0.052	-0.052	0.000	0.000	0.000	0.000
173	A	178	SER	0	-0.004	-0.021	29.065	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	179	TYR	0	0.001	0.000	32.241	0.311	0.311	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.024	0.003	35.145	-0.125	-0.125	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.003	-0.013	36.357	0.200	0.200	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.078	-0.041	30.604	-0.122	-0.122	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.704	-0.807	27.791	-11.324	-11.324	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.055	-0.039	26.203	-0.162	-0.162	0.000	0.000	0.000	0.000
180	A	185	SER	0	0.024	-0.027	23.861	-0.612	-0.612	0.000	0.000	0.000	0.000
181	A	186	ASP	-1	-0.868	-0.919	22.278	-13.118	-13.118	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.800	0.895	22.241	11.639	11.639	0.000	0.000	0.000	0.000
183	A	188	PHE	0	-0.021	0.003	19.240	-0.146	-0.146	0.000	0.000	0.000	0.000
184	A	189	ASP	-1	-0.832	-0.898	14.614	-18.758	-18.758	0.000	0.000	0.000	0.000
185	A	190	TYR	0	0.012	-0.008	9.426	-1.077	-1.077	0.000	0.000	0.000	0.000
186	A	191	ALA	0	0.037	0.019	15.246	1.378	1.378	0.000	0.000	0.000	0.000
187	A	192	TRP	0	-0.025	-0.032	11.819	-2.038	-2.038	0.000	0.000	0.000	0.000
188	A	193	ASN	0	0.002	-0.005	16.603	1.719	1.719	0.000	0.000	0.000	0.000
189	A	194	PRO	0	0.002	0.013	17.855	-0.812	-0.812	0.000	0.000	0.000	0.000
190	A	195	TYR	0	-0.031	-0.017	20.396	0.282	0.282	0.000	0.000	0.000	0.000
191	A	196	TYR	0	0.066	0.038	17.450	-0.571	-0.571	0.000	0.000	0.000	0.000
192	A	197	GLY	0	-0.071	-0.041	18.411	0.810	0.810	0.000	0.000	0.000	0.000
193	A	198	THR	0	-0.080	-0.053	19.689	0.748	0.748	0.000	0.000	0.000	0.000
194	A	199	TRP	0	0.033	0.009	15.040	-1.013	-1.013	0.000	0.000	0.000	0.000
195	A	200	GLN	0	-0.040	-0.046	19.174	0.658	0.658	0.000	0.000	0.000	0.000
196	A	201	VAL	0	0.020	0.009	19.216	-0.727	-0.727	0.000	0.000	0.000	0.000
197	A	202	PRO	0	0.003	0.012	17.602	0.809	0.809	0.000	0.000	0.000	0.000
198	A	203	GLY	0	-0.003	-0.005	20.813	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	204	ILE	0	-0.007	0.008	20.391	0.369	0.369	0.000	0.000	0.000	0.000
200	A	205	ALA	0	0.012	0.009	21.895	-0.433	-0.433	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.010	0.004	17.804	0.075	0.075	0.000	0.000	0.000	0.000
202	A	207	PRO	0	0.012	0.007	16.716	0.207	0.207	0.000	0.000	0.000	0.000
203	A	208	LYS	1	0.943	0.952	15.364	15.868	15.868	0.000	0.000	0.000	0.000
204	A	209	ALA	0	-0.005	0.006	12.190	-1.277	-1.277	0.000	0.000	0.000	0.000
205	A	210	GLN	0	-0.052	-0.036	11.474	-1.860	-1.860	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.011	0.018	13.710	0.804	0.804	0.000	0.000	0.000	0.000
207	A	212	SER	0	0.030	0.013	12.087	-2.047	-2.047	0.000	0.000	0.000	0.000
208	A	213	PRO	0	-0.020	-0.009	13.725	0.901	0.901	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.000	0.030	13.385	1.289	1.289	0.000	0.000	0.000	0.000
210	A	215	ALA	0	0.074	0.049	14.480	-1.161	-1.161	0.000	0.000	0.000	0.000
211	A	216	VAL	0	-0.042	-0.002	13.075	1.429	1.429	0.000	0.000	0.000	0.000
212	A	217	GLU	-1	-0.844	-0.920	15.260	-15.608	-15.608	0.000	0.000	0.000	0.000
213	A	218	ILE	0	-0.016	-0.023	11.820	0.619	0.619	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.005	0.000	15.686	0.704	0.704	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.924	0.960	18.885	13.663	13.663	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.029	0.004	17.559	0.614	0.614	0.000	0.000	0.000	0.000
217	A	222	SER	0	0.003	0.007	18.923	-0.381	-0.381	0.000	0.000	0.000	0.000
218	A	223	ARG	1	0.983	0.938	16.768	15.987	15.987	0.000	0.000	0.000	0.000
219	A	224	SER	0	-0.030	-0.003	17.284	-0.834	-0.834	0.000	0.000	0.000	0.000
220	A	225	THR	0	0.025	0.007	19.109	-0.070	-0.070	0.000	0.000	0.000	0.000
221	A	226	VAL	0	-0.007	0.007	12.969	-0.276	-0.276	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.012	0.008	14.056	-1.072	-1.072	0.000	0.000	0.000	0.000
223	A	228	ASP	-1	-0.861	-0.928	14.917	-16.412	-16.412	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.003	0.000	15.195	-0.108	-0.108	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.038	0.006	10.618	-0.748	-0.748	0.000	0.000	0.000	0.000
226	A	231	ARG	1	0.859	0.911	11.775	16.507	16.507	0.000	0.000	0.000	0.000
227	A	232	ARG	1	0.874	0.935	14.248	15.200	15.200	0.000	0.000	0.000	0.000
228	A	233	THR	0	-0.040	-0.047	10.283	0.551	0.551	0.000	0.000	0.000	0.000
229	A	234	VAL	0	0.009	0.014	9.618	-0.401	-0.401	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.946	-0.954	12.185	-17.506	-17.506	0.000	0.000	0.000	0.000
231	A	236	GLU	-1	-0.921	-0.950	15.988	-14.571	-14.571	0.000	0.000	0.000	0.000
232	A	237	GLY	0	-0.007	0.001	13.973	0.840	0.840	0.000	0.000	0.000	0.000
233	A	238	TYR	0	-0.067	-0.050	13.007	0.822	0.822	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.031	0.013	9.483	-1.589	-1.589	0.000	0.000	0.000	0.000
235	A	240	VAL	0	-0.063	-0.023	8.236	-4.039	-4.039	0.000	0.000	0.000	0.000
236	A	241	TYR	0	0.011	-0.007	7.835	2.603	2.603	0.000	0.000	0.000	0.000
237	A	242	LEU	0	-0.033	0.000	9.071	-3.190	-3.190	0.000	0.000	0.000	0.000
238	A	243	THR	0	0.037	0.013	9.998	1.811	1.811	0.000	0.000	0.000	0.000
239	A	244	TYR	0	-0.052	-0.054	12.095	-0.082	-0.082	0.000	0.000	0.000	0.000
240	A	245	ASN	0	-0.023	-0.011	15.152	0.195	0.195	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.012	0.021	11.064	0.500	0.500	0.000	0.000	0.000	0.000
242	A	247	ASP	-1	-0.833	-0.917	15.012	-15.743	-15.743	0.000	0.000	0.000	0.000
243	A	248	GLY	0	-0.006	-0.007	16.401	-1.006	-1.006	0.000	0.000	0.000	0.000
244	A	249	GLY	0	-0.020	0.004	18.755	0.309	0.309	0.000	0.000	0.000	0.000
245	A	250	ASP	-1	-0.866	-0.927	17.035	-18.953	-18.953	0.000	0.000	0.000	0.000
246	A	251	ARG	1	0.873	0.926	14.231	16.885	16.885	0.000	0.000	0.000	0.000
247	A	252	THR	0	0.025	-0.006	12.942	-1.794	-1.794	0.000	0.000	0.000	0.000
248	A	253	ALA	0	-0.014	0.005	13.045	-1.271	-1.271	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.851	-0.923	14.510	-18.050	-18.050	0.000	0.000	0.000	0.000
250	A	255	VAL	0	0.017	0.009	8.260	-0.709	-0.709	0.000	0.000	0.000	0.000
251	A	256	SER	0	-0.005	-0.016	9.728	-2.150	-2.150	0.000	0.000	0.000	0.000
252	A	257	ALA	0	-0.083	-0.029	11.342	-0.144	-0.144	0.000	0.000	0.000	0.000
253	A	258	PHE	0	0.058	0.024	5.574	1.728	1.728	0.000	0.000	0.000	0.000
254	A	259	THR	0	-0.028	-0.035	5.667	-0.999	-0.999	0.000	0.000	0.000	0.000
255	A	260	ARG	1	0.812	0.882	7.698	20.023	20.023	0.000	0.000	0.000	0.000
256	A	261	GLU	-1	-0.849	-0.922	10.265	-20.386	-20.386	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.078	-0.034	6.035	0.548	0.548	0.000	0.000	0.000	0.000
258	A	263	TYR	0	-0.100	-0.070	2.740	-12.293	-9.646	1.127	-1.201	-2.573	-0.013
259	A	264	GLY	0	0.024	0.036	5.536	1.783	1.783	0.000	0.000	0.000	0.000
260	A	265	SER	0	0.001	-0.011	5.798	2.044	2.044	0.000	0.000	0.000	0.000
261	A	266	GLU	-1	-0.801	-0.844	7.817	-22.716	-22.716	0.000	0.000	0.000	0.000
262	A	267	ALA	0	0.016	0.010	8.619	-2.969	-2.969	0.000	0.000	0.000	0.000
263	A	268	VAL	0	-0.017	-0.012	9.549	3.446	3.446	0.000	0.000	0.000	0.000
264	A	269	ARG	1	0.858	0.919	10.778	16.857	16.857	0.000	0.000	0.000	0.000
265	A	270	THR	0	-0.038	-0.012	12.689	3.009	3.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)