FMO DATABASE

FMODB ID: YNQ72

Calculation Name: 1O65-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O65

Chain ID: A

ChEMBL ID:

UniProt ID: P32157

Base Structure: X-ray

Registration Date: 2023-09-26

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2775030.108843
FMO2-HF: Nuclear repulsion	2686194.552638
FMO2-HF: Total energy	-88835.556205
FMO2-MP2: Total energy	-89094.495111

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.
-80.513	-75.85	1.408	-2.356	-3.716	-0.003

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 : 1.000 / q_NPA : 0.999

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	LEU	0	0.009	0.002	2.470	-0.942	3.532	1.409	-2.342	-3.542	-0.003
4	A	6	VAL	0	0.041	0.010	5.034	3.818	4.007	-0.001	-0.014	-0.174	0.000
5	A	7	GLU	-1	-0.849	-0.909	7.271	-24.664	-24.664	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.875	0.930	8.401	26.492	26.492	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.947	-0.972	8.316	-28.528	-28.528	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.024	-0.001	11.149	2.397	2.397	0.000	0.000	0.000	0.000
9	A	11	MET	0	0.012	0.014	10.968	0.601	0.601	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.846	0.917	13.945	16.381	16.381	0.000	0.000	0.000	0.000
11	A	13	TYR	0	-0.003	-0.004	14.376	-0.425	-0.425	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.016	0.003	20.215	0.315	0.315	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.023	-0.010	23.451	-0.391	-0.391	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.788	-0.855	25.338	-10.634	-10.634	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.010	-0.004	28.182	-0.218	-0.218	0.000	0.000	0.000	0.000
16	A	18	TYR	0	-0.015	-0.029	29.925	0.270	0.270	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.039	-0.026	31.899	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.054	0.019	34.645	0.155	0.155	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.731	0.831	37.495	7.795	7.795	0.000	0.000	0.000	0.000
20	A	34	ALA	0	-0.013	-0.016	37.710	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	35	LYS	1	0.749	0.884	31.208	9.529	9.529	0.000	0.000	0.000	0.000
22	A	36	ILE	0	0.010	-0.004	36.383	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	37	GLN	0	0.003	-0.003	33.627	-0.320	-0.320	0.000	0.000	0.000	0.000
24	A	38	VAL	0	-0.031	-0.018	33.701	0.275	0.275	0.000	0.000	0.000	0.000
25	A	39	ASP	-1	-0.891	-0.930	33.810	-8.865	-8.865	0.000	0.000	0.000	0.000
26	A	40	GLY	0	0.020	0.006	34.982	0.130	0.130	0.000	0.000	0.000	0.000
27	A	41	GLU	-1	-0.880	-0.930	33.212	-8.900	-8.900	0.000	0.000	0.000	0.000
28	A	42	LEU	0	-0.021	-0.010	31.519	0.290	0.290	0.000	0.000	0.000	0.000
29	A	43	MET	0	-0.041	-0.005	31.768	-0.227	-0.227	0.000	0.000	0.000	0.000
30	A	44	LEU	0	0.013	0.018	25.381	0.058	0.058	0.000	0.000	0.000	0.000
31	A	45	THR	0	0.024	0.003	29.758	-0.128	-0.128	0.000	0.000	0.000	0.000
32	A	46	GLU	-1	-0.916	-0.972	28.603	-9.510	-9.510	0.000	0.000	0.000	0.000
33	A	47	LEU	0	-0.037	-0.045	28.455	-0.248	-0.248	0.000	0.000	0.000	0.000
34	A	48	GLY	0	0.061	0.036	29.086	0.003	0.003	0.000	0.000	0.000	0.000
35	A	49	LEU	0	-0.039	-0.009	28.777	0.061	0.061	0.000	0.000	0.000	0.000
36	A	50	GLU	-1	-0.892	-0.954	31.686	-8.028	-8.028	0.000	0.000	0.000	0.000
37	A	51	GLY	0	0.041	0.029	35.266	0.020	0.020	0.000	0.000	0.000	0.000
38	A	52	ASP	-1	-0.749	-0.839	32.310	-9.000	-9.000	0.000	0.000	0.000	0.000
39	A	53	GLU	-1	-0.852	-0.886	35.212	-7.485	-7.485	0.000	0.000	0.000	0.000
40	A	54	GLN	0	-0.036	-0.023	34.742	-0.062	-0.062	0.000	0.000	0.000	0.000
41	A	55	ALA	0	-0.028	-0.010	36.745	0.000	0.000	0.000	0.000	0.000	0.000
42	A	56	GLU	-1	-0.713	-0.833	38.150	-7.183	-7.183	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.817	0.885	38.377	7.233	7.233	0.000	0.000	0.000	0.000
44	A	58	LYS	1	0.852	0.900	37.695	7.346	7.346	0.000	0.000	0.000	0.000
45	A	59	VAL	0	-0.033	0.002	32.258	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	60	HIS	0	0.074	0.033	32.565	-0.217	-0.217	0.000	0.000	0.000	0.000
47	A	61	GLY	0	0.012	0.012	29.014	-0.150	-0.150	0.000	0.000	0.000	0.000
48	A	62	GLY	0	0.011	0.006	28.553	-0.197	-0.197	0.000	0.000	0.000	0.000
49	A	63	PRO	0	0.091	0.035	26.924	-0.181	-0.181	0.000	0.000	0.000	0.000
50	A	64	ASP	-1	-0.835	-0.900	23.947	-11.335	-11.335	0.000	0.000	0.000	0.000
51	A	65	ARG	1	0.824	0.917	23.767	8.993	8.993	0.000	0.000	0.000	0.000
52	A	66	ALA	0	0.025	0.043	26.001	0.208	0.208	0.000	0.000	0.000	0.000
53	A	67	LEU	0	0.006	0.021	23.967	0.176	0.176	0.000	0.000	0.000	0.000
54	A	68	CYS	0	-0.029	-0.011	24.567	-0.432	-0.432	0.000	0.000	0.000	0.000
55	A	69	HIS	0	0.073	0.046	21.390	0.329	0.329	0.000	0.000	0.000	0.000
56	A	70	TYR	0	-0.025	-0.030	23.706	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	71	PRO	0	-0.023	0.004	20.405	0.219	0.219	0.000	0.000	0.000	0.000
58	A	72	ARG	1	0.820	0.871	22.909	12.134	12.134	0.000	0.000	0.000	0.000
59	A	73	GLU	-1	-0.830	-0.925	21.088	-14.205	-14.205	0.000	0.000	0.000	0.000
60	A	74	HIS	1	0.720	0.835	20.955	13.726	13.726	0.000	0.000	0.000	0.000
61	A	75	TYR	0	0.013	-0.015	25.924	0.372	0.372	0.000	0.000	0.000	0.000
62	A	76	LEU	0	-0.003	0.008	26.464	0.302	0.302	0.000	0.000	0.000	0.000
63	A	77	TYR	0	-0.103	-0.070	26.689	-0.197	-0.197	0.000	0.000	0.000	0.000
64	A	78	TRP	0	0.045	-0.008	28.040	0.268	0.268	0.000	0.000	0.000	0.000
65	A	79	ALA	0	0.025	0.018	31.684	0.289	0.289	0.000	0.000	0.000	0.000
66	A	80	ARG	1	0.821	0.911	28.957	10.886	10.886	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.895	-0.922	31.550	-9.982	-9.982	0.000	0.000	0.000	0.000
68	A	82	PHE	0	-0.016	-0.013	34.031	0.154	0.154	0.000	0.000	0.000	0.000
69	A	83	PRO	0	0.009	0.007	37.404	0.028	0.028	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.938	-0.981	39.053	-7.562	-7.562	0.000	0.000	0.000	0.000
71	A	85	GLN	0	-0.039	-0.005	39.034	0.174	0.174	0.000	0.000	0.000	0.000
72	A	86	ALA	0	0.009	0.004	37.177	-0.194	-0.194	0.000	0.000	0.000	0.000
73	A	87	GLU	-1	-0.910	-0.963	36.922	-7.877	-7.877	0.000	0.000	0.000	0.000
74	A	88	LEU	0	-0.022	-0.003	37.814	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	89	PHE	0	-0.072	-0.045	32.618	-0.302	-0.302	0.000	0.000	0.000	0.000
76	A	90	VAL	0	0.011	0.007	32.747	-0.243	-0.243	0.000	0.000	0.000	0.000
77	A	91	ALA	0	0.000	0.015	29.874	0.014	0.014	0.000	0.000	0.000	0.000
78	A	92	PRO	0	-0.037	0.001	31.236	0.207	0.207	0.000	0.000	0.000	0.000
79	A	93	ALA	0	0.039	0.019	32.265	0.102	0.102	0.000	0.000	0.000	0.000
80	A	94	PHE	0	0.013	-0.005	29.326	0.135	0.135	0.000	0.000	0.000	0.000
81	A	95	GLY	0	-0.019	-0.012	30.647	-0.086	-0.086	0.000	0.000	0.000	0.000
82	A	96	GLU	-1	-0.815	-0.904	26.923	-10.514	-10.514	0.000	0.000	0.000	0.000
83	A	97	ASN	0	-0.033	-0.043	27.229	0.168	0.168	0.000	0.000	0.000	0.000
84	A	98	LEU	0	-0.004	0.015	23.411	0.132	0.132	0.000	0.000	0.000	0.000
85	A	99	SER	0	0.023	0.014	25.404	-0.221	-0.221	0.000	0.000	0.000	0.000
86	A	100	THR	0	0.063	0.031	21.541	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	101	ASP	-1	-0.831	-0.884	22.405	-12.381	-12.381	0.000	0.000	0.000	0.000
88	A	102	GLY	0	0.005	-0.008	18.636	-0.315	-0.315	0.000	0.000	0.000	0.000
89	A	103	LEU	0	-0.042	-0.006	15.325	-1.375	-1.375	0.000	0.000	0.000	0.000
90	A	104	THR	0	0.017	-0.024	15.856	0.919	0.919	0.000	0.000	0.000	0.000
91	A	105	GLU	-1	-0.698	-0.842	15.305	-15.665	-15.665	0.000	0.000	0.000	0.000
92	A	106	SER	0	0.003	0.008	13.836	-0.321	-0.321	0.000	0.000	0.000	0.000
93	A	107	ASN	0	-0.049	-0.021	11.041	-1.285	-1.285	0.000	0.000	0.000	0.000
94	A	108	VAL	0	0.047	0.043	11.054	-1.666	-1.666	0.000	0.000	0.000	0.000
95	A	109	TYR	0	-0.047	-0.035	6.858	-1.180	-1.180	0.000	0.000	0.000	0.000
96	A	110	MET	0	-0.033	0.001	11.219	1.465	1.465	0.000	0.000	0.000	0.000
97	A	111	GLY	0	0.056	0.043	11.609	-1.076	-1.076	0.000	0.000	0.000	0.000
98	A	112	ASP	-1	-0.731	-0.829	10.289	-24.292	-24.292	0.000	0.000	0.000	0.000
99	A	113	ILE	0	-0.029	-0.016	12.568	1.512	1.512	0.000	0.000	0.000	0.000
100	A	114	PHE	0	0.032	0.001	14.462	-1.193	-1.193	0.000	0.000	0.000	0.000
101	A	115	ARG	1	0.861	0.910	17.134	15.014	15.014	0.000	0.000	0.000	0.000
102	A	116	TRP	0	-0.009	-0.018	20.133	-0.384	-0.384	0.000	0.000	0.000	0.000
103	A	117	GLY	0	0.048	0.026	23.224	0.488	0.488	0.000	0.000	0.000	0.000
104	A	118	GLU	-1	-0.956	-0.980	24.958	-10.669	-10.669	0.000	0.000	0.000	0.000
105	A	119	ALA	0	-0.041	0.002	25.212	0.037	0.037	0.000	0.000	0.000	0.000
106	A	120	LEU	0	-0.025	-0.018	19.567	-0.635	-0.635	0.000	0.000	0.000	0.000
107	A	121	ILE	0	-0.017	-0.005	19.377	0.563	0.563	0.000	0.000	0.000	0.000
108	A	122	GLN	0	-0.036	-0.027	14.336	-0.113	-0.113	0.000	0.000	0.000	0.000
109	A	123	VAL	0	-0.025	0.001	15.049	0.919	0.919	0.000	0.000	0.000	0.000
110	A	124	SER	0	0.000	-0.020	16.497	-0.506	-0.506	0.000	0.000	0.000	0.000
111	A	125	GLN	0	-0.022	-0.022	18.882	0.390	0.390	0.000	0.000	0.000	0.000
112	A	126	PRO	0	0.051	0.028	18.223	0.049	0.049	0.000	0.000	0.000	0.000
113	A	127	ARG	1	0.814	0.926	20.477	11.067	11.067	0.000	0.000	0.000	0.000
114	A	128	SER	0	-0.010	-0.026	24.052	-0.098	-0.098	0.000	0.000	0.000	0.000
115	A	129	PRO	0	0.015	0.039	26.132	0.329	0.329	0.000	0.000	0.000	0.000
116	A	130	CYS	0	-0.059	-0.043	29.059	0.250	0.250	0.000	0.000	0.000	0.000
117	A	131	TYR	0	0.073	0.030	32.720	0.108	0.108	0.000	0.000	0.000	0.000
118	A	132	LYS	1	0.879	0.941	35.878	7.962	7.962	0.000	0.000	0.000	0.000
119	A	133	LEU	0	0.031	0.013	31.025	0.124	0.124	0.000	0.000	0.000	0.000
120	A	134	ASN	0	0.010	0.004	35.550	-0.184	-0.184	0.000	0.000	0.000	0.000
121	A	135	TYR	0	-0.015	-0.019	37.760	0.136	0.136	0.000	0.000	0.000	0.000
122	A	136	HIS	0	-0.073	-0.018	35.974	0.281	0.281	0.000	0.000	0.000	0.000
123	A	137	PHE	0	0.000	-0.008	33.010	0.022	0.022	0.000	0.000	0.000	0.000
124	A	138	ASP	-1	-0.924	-0.948	38.419	-7.094	-7.094	0.000	0.000	0.000	0.000
125	A	139	ILE	0	0.009	0.016	36.565	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	140	SER	0	-0.028	-0.041	38.362	-0.078	-0.078	0.000	0.000	0.000	0.000
127	A	141	ASP	-1	-0.858	-0.921	36.319	-8.402	-8.402	0.000	0.000	0.000	0.000
128	A	142	ILE	0	0.044	0.038	32.427	-0.318	-0.318	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.004	-0.002	31.405	-0.393	-0.393	0.000	0.000	0.000	0.000
130	A	144	GLN	0	-0.017	-0.015	30.351	-0.124	-0.124	0.000	0.000	0.000	0.000
131	A	145	LEU	0	0.048	0.030	30.217	-0.414	-0.414	0.000	0.000	0.000	0.000
132	A	146	MET	0	-0.017	0.017	27.479	-0.338	-0.338	0.000	0.000	0.000	0.000
133	A	147	GLN	0	0.048	0.037	26.024	-0.401	-0.401	0.000	0.000	0.000	0.000
134	A	148	ASN	0	0.009	0.013	25.408	-0.534	-0.534	0.000	0.000	0.000	0.000
135	A	149	THR	0	-0.033	-0.026	25.522	-0.453	-0.453	0.000	0.000	0.000	0.000
136	A	150	GLY	0	0.015	0.005	21.854	-0.561	-0.561	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.817	0.943	21.652	12.346	12.346	0.000	0.000	0.000	0.000
138	A	152	VAL	0	-0.008	0.000	21.806	0.600	0.600	0.000	0.000	0.000	0.000
139	A	153	GLY	0	0.053	0.031	21.821	0.461	0.461	0.000	0.000	0.000	0.000
140	A	154	TRP	0	-0.072	-0.050	18.588	-0.225	-0.225	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.038	-0.016	20.886	0.566	0.566	0.000	0.000	0.000	0.000
142	A	156	TYR	0	0.017	-0.012	17.941	-0.991	-0.991	0.000	0.000	0.000	0.000
143	A	157	SER	0	-0.044	-0.007	20.642	0.630	0.630	0.000	0.000	0.000	0.000
144	A	158	VAL	0	0.036	0.004	21.812	-0.532	-0.532	0.000	0.000	0.000	0.000
145	A	159	ILE	0	-0.044	-0.014	19.094	0.312	0.312	0.000	0.000	0.000	0.000
146	A	160	ALA	0	0.001	-0.009	22.595	0.284	0.284	0.000	0.000	0.000	0.000
147	A	161	PRO	0	-0.006	-0.011	25.198	-0.109	-0.109	0.000	0.000	0.000	0.000
148	A	162	GLY	0	0.024	0.017	28.301	0.048	0.048	0.000	0.000	0.000	0.000
149	A	163	LYS	1	0.849	0.905	29.562	8.750	8.750	0.000	0.000	0.000	0.000
150	A	164	VAL	0	-0.018	0.004	26.882	-0.357	-0.357	0.000	0.000	0.000	0.000
151	A	165	SER	0	-0.015	-0.053	28.568	0.280	0.280	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.069	0.032	28.400	-0.381	-0.381	0.000	0.000	0.000	0.000
153	A	167	ASP	-1	-0.877	-0.898	28.522	-9.972	-9.972	0.000	0.000	0.000	0.000
154	A	168	ALA	0	-0.063	-0.018	26.293	-0.357	-0.357	0.000	0.000	0.000	0.000
155	A	169	PRO	0	-0.011	-0.004	21.620	-0.104	-0.104	0.000	0.000	0.000	0.000
156	A	170	LEU	0	0.017	0.008	19.318	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	171	GLU	-1	-0.810	-0.896	17.520	-15.296	-15.296	0.000	0.000	0.000	0.000
158	A	172	LEU	0	-0.050	-0.006	9.982	0.170	0.170	0.000	0.000	0.000	0.000
159	A	173	VAL	0	-0.029	-0.019	13.684	-0.335	-0.335	0.000	0.000	0.000	0.000
160	A	174	SER	0	-0.047	-0.035	10.635	0.333	0.333	0.000	0.000	0.000	0.000
161	A	175	ARG	1	0.757	0.850	6.095	29.184	29.184	0.000	0.000	0.000	0.000
162	A	176	VAL	0	0.000	-0.002	6.956	-2.164	-2.164	0.000	0.000	0.000	0.000
163	A	177	SER	0	-0.061	-0.057	7.906	1.542	1.542	0.000	0.000	0.000	0.000
164	A	178	ASP	-1	-0.818	-0.901	5.825	-26.447	-26.447	0.000	0.000	0.000	0.000
165	A	179	VAL	0	-0.020	-0.001	6.753	-0.341	-0.341	0.000	0.000	0.000	0.000
166	A	180	THR	0	0.011	-0.019	10.008	1.286	1.286	0.000	0.000	0.000	0.000
167	A	181	VAL	0	0.017	0.000	11.707	1.379	1.379	0.000	0.000	0.000	0.000
168	A	182	GLN	0	0.018	-0.004	14.890	0.316	0.316	0.000	0.000	0.000	0.000
169	A	183	GLU	-1	-0.774	-0.847	11.076	-22.220	-22.220	0.000	0.000	0.000	0.000
170	A	184	ALA	0	0.020	0.016	15.252	0.936	0.936	0.000	0.000	0.000	0.000
171	A	185	ALA	0	0.002	-0.010	16.942	0.885	0.885	0.000	0.000	0.000	0.000
172	A	186	ALA	0	0.017	0.014	18.218	0.705	0.705	0.000	0.000	0.000	0.000
173	A	187	ILE	0	0.000	-0.021	15.653	0.713	0.713	0.000	0.000	0.000	0.000
174	A	188	ALA	0	-0.016	-0.009	19.954	0.659	0.659	0.000	0.000	0.000	0.000
175	A	189	TRP	0	-0.052	-0.049	22.673	0.580	0.580	0.000	0.000	0.000	0.000
176	A	190	HIS	0	-0.045	-0.026	22.104	-0.083	-0.083	0.000	0.000	0.000	0.000
177	A	191	MET	0	-0.059	0.021	20.908	-0.076	-0.076	0.000	0.000	0.000	0.000
178	A	192	PRO	0	0.005	-0.001	23.813	0.357	0.357	0.000	0.000	0.000	0.000
179	A	193	PHE	0	-0.025	-0.024	24.741	-0.343	-0.343	0.000	0.000	0.000	0.000
180	A	194	ASP	-1	-0.783	-0.891	20.433	-13.519	-13.519	0.000	0.000	0.000	0.000
181	A	195	ASP	-1	-0.810	-0.884	22.054	-11.596	-11.596	0.000	0.000	0.000	0.000
182	A	196	ASP	-1	-0.866	-0.918	18.484	-13.552	-13.552	0.000	0.000	0.000	0.000
183	A	197	GLN	0	-0.052	-0.044	15.756	-1.584	-1.584	0.000	0.000	0.000	0.000
184	A	198	TYR	0	-0.007	-0.008	17.736	-0.090	-0.090	0.000	0.000	0.000	0.000
185	A	199	HIS	0	0.027	0.024	16.827	0.518	0.518	0.000	0.000	0.000	0.000
186	A	200	ARG	1	0.766	0.870	9.315	21.821	21.821	0.000	0.000	0.000	0.000
187	A	201	LEU	0	-0.004	-0.007	14.410	-0.449	-0.449	0.000	0.000	0.000	0.000
188	A	202	LEU	0	-0.071	-0.047	16.315	0.090	0.090	0.000	0.000	0.000	0.000
189	A	203	SER	0	-0.056	-0.024	14.097	0.418	0.418	0.000	0.000	0.000	0.000
190	A	204	ALA	0	-0.032	-0.002	12.721	-0.827	-0.827	0.000	0.000	0.000	0.000
191	A	205	ALA	0	0.032	0.009	12.494	1.030	1.030	0.000	0.000	0.000	0.000
192	A	206	GLY	0	0.016	0.000	14.248	-0.280	-0.280	0.000	0.000	0.000	0.000
193	A	207	LEU	0	-0.054	-0.003	16.924	0.660	0.660	0.000	0.000	0.000	0.000
194	A	208	SER	0	0.021	0.005	18.509	0.506	0.506	0.000	0.000	0.000	0.000
195	A	209	LYS	1	0.873	0.910	22.140	11.060	11.060	0.000	0.000	0.000	0.000
196	A	210	SER	0	-0.032	-0.014	25.028	0.114	0.114	0.000	0.000	0.000	0.000
197	A	211	TRP	0	0.067	0.037	19.718	0.167	0.167	0.000	0.000	0.000	0.000
198	A	212	THR	0	0.026	0.011	22.063	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.909	0.949	23.231	9.170	9.170	0.000	0.000	0.000	0.000
200	A	214	THR	0	-0.061	-0.043	25.631	0.369	0.369	0.000	0.000	0.000	0.000
201	A	215	MET	0	0.050	0.029	21.104	0.239	0.239	0.000	0.000	0.000	0.000
202	A	216	GLN	0	0.060	0.026	24.179	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	217	LYS	1	0.884	0.934	25.752	9.041	9.041	0.000	0.000	0.000	0.000
204	A	218	ARG	1	0.784	0.892	24.716	11.338	11.338	0.000	0.000	0.000	0.000
205	A	219	ARG	1	0.831	0.880	21.478	12.212	12.212	0.000	0.000	0.000	0.000
206	A	220	LEU	0	-0.073	-0.035	27.044	0.275	0.275	0.000	0.000	0.000	0.000
207	A	221	SER	0	-0.103	-0.068	30.353	0.367	0.367	0.000	0.000	0.000	0.000
208	A	222	GLY	0	0.010	0.013	30.078	0.256	0.256	0.000	0.000	0.000	0.000
209	A	223	LYS	1	0.893	0.953	30.662	8.315	8.315	0.000	0.000	0.000	0.000
210	A	224	ILE	0	0.043	0.018	27.035	-0.241	-0.241	0.000	0.000	0.000	0.000
211	A	225	GLU	-1	-0.831	-0.888	28.046	-9.939	-9.939	0.000	0.000	0.000	0.000
212	A	226	ASP	-1	-0.798	-0.888	31.660	-8.291	-8.291	0.000	0.000	0.000	0.000
213	A	227	PHE	0	0.016	-0.001	27.449	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	228	SER	0	0.011	-0.014	32.642	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	229	ARG	1	0.907	0.949	36.220	7.517	7.517	0.000	0.000	0.000	0.000
216	A	230	ARG	1	0.821	0.912	28.432	10.155	10.155	0.000	0.000	0.000	0.000
217	A	231	LEU	0	-0.002	-0.002	30.149	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	232	TRP	0	0.055	0.011	34.174	0.069	0.069	0.000	0.000	0.000	0.000
219	A	233	GLY	0	0.003	0.014	37.775	0.209	0.209	0.000	0.000	0.000	0.000
220	A	234	LYS	1	0.830	0.912	39.720	6.646	6.646	0.000	0.000	0.000	0.000
221	A	235	GLU	-1	-0.933	-0.963	40.774	-6.840	-6.840	0.000	0.000	0.000	0.000

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