FMO DATABASE

FMODB ID: V5LL1

Calculation Name: 1DOW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DOW

Chain ID: A

ChEMBL ID:

UniProt ID: P26231

Base Structure: X-ray

Registration Date: 2023-09-20

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1949778.444418
FMO2-HF: Nuclear repulsion	1870985.680878
FMO2-HF: Total energy	-78792.76354
FMO2-MP2: Total energy	-79022.104973

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:57:LYS)

Summations of interaction energy for fragment #1(A:57: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.
0.42900000000002	4.968	0.44	-1.772	-3.206	-0.007

Interaction energy analysis for fragmet #1(A:57:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.015 / q_NPA : 0.979

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	59	HIS	0	0.029	-0.019	3.176	-5.995	-3.094	0.043	-1.254	-1.689	-0.005
4	A	60	VAL	0	-0.040	-0.007	2.805	1.665	3.159	0.398	-0.510	-1.383	-0.002
5	A	61	LEU	0	-0.026	-0.021	5.185	4.624	4.768	-0.001	-0.008	-0.134	0.000
6	A	62	ALA	0	0.024	0.009	7.287	2.893	2.893	0.000	0.000	0.000	0.000
7	A	63	ALA	0	0.037	0.019	7.957	2.219	2.219	0.000	0.000	0.000	0.000
8	A	64	SER	0	0.012	0.009	9.613	2.434	2.434	0.000	0.000	0.000	0.000
9	A	65	VAL	0	-0.027	-0.004	11.638	1.804	1.804	0.000	0.000	0.000	0.000
10	A	66	GLU	-1	-0.855	-0.915	12.740	-18.925	-18.925	0.000	0.000	0.000	0.000
11	A	67	GLN	0	0.031	0.019	13.623	0.072	0.072	0.000	0.000	0.000	0.000
12	A	68	ALA	0	-0.040	-0.030	15.443	1.241	1.241	0.000	0.000	0.000	0.000
13	A	69	THR	0	-0.030	-0.033	17.087	1.229	1.229	0.000	0.000	0.000	0.000
14	A	70	GLU	-1	-0.914	-0.957	17.305	-16.079	-16.079	0.000	0.000	0.000	0.000
15	A	71	ASN	0	-0.014	-0.007	19.610	1.098	1.098	0.000	0.000	0.000	0.000
16	A	72	PHE	0	-0.031	-0.022	21.429	0.747	0.747	0.000	0.000	0.000	0.000
17	A	73	LEU	0	0.033	0.004	22.096	0.638	0.638	0.000	0.000	0.000	0.000
18	A	74	GLU	-1	-0.902	-0.927	24.156	-11.751	-11.751	0.000	0.000	0.000	0.000
19	A	75	LYS	1	0.833	0.909	24.744	12.701	12.701	0.000	0.000	0.000	0.000
20	A	76	GLY	0	0.044	0.023	27.433	0.426	0.426	0.000	0.000	0.000	0.000
21	A	77	ASP	-1	-0.771	-0.880	27.944	-10.380	-10.380	0.000	0.000	0.000	0.000
22	A	78	LYS	1	0.855	0.929	28.875	10.997	10.997	0.000	0.000	0.000	0.000
23	A	79	ILE	0	0.055	0.034	31.525	0.315	0.315	0.000	0.000	0.000	0.000
24	A	80	ALA	0	0.017	0.008	33.251	0.329	0.329	0.000	0.000	0.000	0.000
25	A	81	LYS	1	0.927	0.964	34.644	9.057	9.057	0.000	0.000	0.000	0.000
26	A	82	GLU	-1	-1.011	-1.020	35.932	-8.449	-8.449	0.000	0.000	0.000	0.000
27	A	83	SER	0	-0.028	-0.012	37.988	0.251	0.251	0.000	0.000	0.000	0.000
28	A	84	GLN	0	-0.053	-0.035	39.716	0.057	0.057	0.000	0.000	0.000	0.000
29	A	85	PHE	0	-0.003	-0.014	41.961	0.207	0.207	0.000	0.000	0.000	0.000
30	A	86	LEU	0	0.053	0.053	39.841	-0.189	-0.189	0.000	0.000	0.000	0.000
31	A	87	LYS	1	0.914	0.978	39.060	7.580	7.580	0.000	0.000	0.000	0.000
32	A	88	GLU	-1	-0.901	-0.956	38.183	-7.326	-7.326	0.000	0.000	0.000	0.000
33	A	89	GLU	-1	-0.848	-0.940	37.913	-7.591	-7.591	0.000	0.000	0.000	0.000
34	A	90	LEU	0	-0.041	-0.022	34.675	-0.284	-0.284	0.000	0.000	0.000	0.000
35	A	91	VAL	0	0.011	0.004	33.574	-0.343	-0.343	0.000	0.000	0.000	0.000
36	A	92	VAL	0	0.022	0.027	33.076	-0.284	-0.284	0.000	0.000	0.000	0.000
37	A	93	ALA	0	-0.044	-0.019	32.135	-0.262	-0.262	0.000	0.000	0.000	0.000
38	A	94	VAL	0	-0.018	-0.021	28.184	-0.394	-0.394	0.000	0.000	0.000	0.000
39	A	95	GLU	-1	-0.942	-0.969	28.200	-9.469	-9.469	0.000	0.000	0.000	0.000
40	A	96	ASP	-1	-0.878	-0.946	28.257	-10.532	-10.532	0.000	0.000	0.000	0.000
41	A	97	VAL	0	-0.036	-0.015	24.229	-0.435	-0.435	0.000	0.000	0.000	0.000
42	A	98	ARG	1	0.867	0.917	23.904	10.840	10.840	0.000	0.000	0.000	0.000
43	A	99	LYS	1	0.963	0.995	23.559	9.679	9.679	0.000	0.000	0.000	0.000
44	A	100	GLN	0	-0.087	-0.065	23.486	-0.642	-0.642	0.000	0.000	0.000	0.000
45	A	101	GLY	0	0.012	0.004	20.397	-0.550	-0.550	0.000	0.000	0.000	0.000
46	A	102	ASP	-1	-0.884	-0.938	18.952	-14.203	-14.203	0.000	0.000	0.000	0.000
47	A	103	LEU	0	-0.083	-0.040	18.825	-0.517	-0.517	0.000	0.000	0.000	0.000
48	A	104	MET	0	-0.044	-0.015	14.813	-0.407	-0.407	0.000	0.000	0.000	0.000
49	A	105	LYS	1	0.918	0.972	14.502	17.023	17.023	0.000	0.000	0.000	0.000
50	A	106	SER	0	-0.008	-0.003	13.717	-1.180	-1.180	0.000	0.000	0.000	0.000
51	A	107	ALA	0	-0.021	-0.008	13.976	-0.640	-0.640	0.000	0.000	0.000	0.000
52	A	108	ALA	0	-0.015	-0.022	11.643	-0.554	-0.554	0.000	0.000	0.000	0.000
53	A	109	GLY	0	0.014	0.008	9.520	-1.746	-1.746	0.000	0.000	0.000	0.000
54	A	110	GLU	-1	-0.885	-0.937	9.215	-18.949	-18.949	0.000	0.000	0.000	0.000
55	A	111	PHE	0	-0.062	-0.048	10.187	-0.322	-0.322	0.000	0.000	0.000	0.000
56	A	112	ALA	0	-0.025	-0.027	5.577	-0.627	-0.627	0.000	0.000	0.000	0.000
57	A	113	ASP	-1	-0.836	-0.894	5.327	-30.380	-30.380	0.000	0.000	0.000	0.000
58	A	114	ASP	-1	-0.926	-0.953	7.153	-18.451	-18.451	0.000	0.000	0.000	0.000
59	A	115	PRO	0	-0.008	-0.008	6.324	1.803	1.803	0.000	0.000	0.000	0.000
60	A	116	CYS	0	-0.015	-0.020	9.367	1.067	1.067	0.000	0.000	0.000	0.000
61	A	117	SER	0	0.042	0.048	12.448	1.505	1.505	0.000	0.000	0.000	0.000
62	A	118	SER	0	0.025	-0.015	14.540	0.045	0.045	0.000	0.000	0.000	0.000
63	A	119	VAL	0	-0.006	0.008	17.272	0.306	0.306	0.000	0.000	0.000	0.000
64	A	120	LYS	1	0.909	0.957	12.729	17.921	17.921	0.000	0.000	0.000	0.000
65	A	121	ARG	1	0.974	1.000	12.626	17.067	17.067	0.000	0.000	0.000	0.000
66	A	122	GLY	0	-0.005	-0.006	14.945	0.216	0.216	0.000	0.000	0.000	0.000
67	A	123	ASN	0	-0.030	-0.034	17.122	0.879	0.879	0.000	0.000	0.000	0.000
68	A	124	MET	0	0.007	0.031	12.881	0.520	0.520	0.000	0.000	0.000	0.000
69	A	125	VAL	0	0.031	0.008	16.104	0.354	0.354	0.000	0.000	0.000	0.000
70	A	126	ARG	1	0.880	0.936	18.479	12.625	12.625	0.000	0.000	0.000	0.000
71	A	127	ALA	0	0.038	0.032	18.233	0.473	0.473	0.000	0.000	0.000	0.000
72	A	128	ALA	0	0.043	0.014	17.683	0.192	0.192	0.000	0.000	0.000	0.000
73	A	129	ARG	1	0.932	0.964	19.585	11.582	11.582	0.000	0.000	0.000	0.000
74	A	130	ALA	0	-0.014	-0.007	23.115	0.402	0.402	0.000	0.000	0.000	0.000
75	A	131	LEU	0	0.059	0.031	19.223	0.348	0.348	0.000	0.000	0.000	0.000
76	A	132	LEU	0	0.035	0.003	20.558	0.319	0.319	0.000	0.000	0.000	0.000
77	A	133	SER	0	-0.054	-0.023	23.957	0.547	0.547	0.000	0.000	0.000	0.000
78	A	134	ALA	0	0.008	0.008	26.162	0.401	0.401	0.000	0.000	0.000	0.000
79	A	135	VAL	0	-0.003	0.006	23.406	0.248	0.248	0.000	0.000	0.000	0.000
80	A	136	THR	0	-0.017	-0.012	26.796	0.299	0.299	0.000	0.000	0.000	0.000
81	A	137	ARG	1	0.939	0.963	29.329	9.585	9.585	0.000	0.000	0.000	0.000
82	A	138	LEU	0	0.041	0.033	28.394	0.262	0.262	0.000	0.000	0.000	0.000
83	A	139	LEU	0	-0.034	-0.020	27.421	0.198	0.198	0.000	0.000	0.000	0.000
84	A	140	ILE	0	0.000	0.004	31.610	0.239	0.239	0.000	0.000	0.000	0.000
85	A	141	LEU	0	0.025	0.006	34.726	0.235	0.235	0.000	0.000	0.000	0.000
86	A	142	ALA	0	-0.008	-0.008	33.459	0.194	0.194	0.000	0.000	0.000	0.000
87	A	143	ASP	-1	-0.826	-0.889	35.481	-7.919	-7.919	0.000	0.000	0.000	0.000
88	A	144	MET	0	0.013	-0.008	37.049	0.199	0.199	0.000	0.000	0.000	0.000
89	A	145	ALA	0	-0.015	0.004	38.589	0.242	0.242	0.000	0.000	0.000	0.000
90	A	146	ASP	-1	-0.911	-0.950	37.345	-8.017	-8.017	0.000	0.000	0.000	0.000
91	A	147	VAL	0	-0.048	-0.032	40.615	0.240	0.240	0.000	0.000	0.000	0.000
92	A	148	TYR	0	0.002	-0.003	43.273	0.198	0.198	0.000	0.000	0.000	0.000
93	A	149	LYS	1	0.967	0.994	42.674	7.302	7.302	0.000	0.000	0.000	0.000
94	A	150	LEU	0	-0.032	-0.027	44.946	0.155	0.155	0.000	0.000	0.000	0.000
95	A	151	LEU	0	0.009	-0.002	46.652	0.177	0.177	0.000	0.000	0.000	0.000
96	A	152	VAL	0	-0.010	0.005	48.672	0.167	0.167	0.000	0.000	0.000	0.000
97	A	153	GLN	0	-0.072	-0.050	49.301	0.079	0.079	0.000	0.000	0.000	0.000
98	A	154	LEU	0	-0.023	-0.014	50.858	0.114	0.114	0.000	0.000	0.000	0.000
99	A	155	LYS	1	0.906	0.963	52.652	5.510	5.510	0.000	0.000	0.000	0.000
100	A	156	VAL	0	0.000	0.010	53.538	0.137	0.137	0.000	0.000	0.000	0.000
101	A	157	VAL	0	-0.014	-0.011	54.316	0.117	0.117	0.000	0.000	0.000	0.000
102	A	158	GLU	-1	-0.918	-0.957	56.764	-5.289	-5.289	0.000	0.000	0.000	0.000
103	A	159	ASP	-1	-0.857	-0.935	58.745	-5.204	-5.204	0.000	0.000	0.000	0.000
104	A	160	GLY	0	-0.024	-0.026	59.703	0.106	0.106	0.000	0.000	0.000	0.000
105	A	161	ILE	0	0.018	0.005	59.146	0.098	0.098	0.000	0.000	0.000	0.000
106	A	162	LEU	0	-0.022	-0.003	62.616	0.107	0.107	0.000	0.000	0.000	0.000
107	A	163	LYS	1	0.935	0.961	62.826	5.115	5.115	0.000	0.000	0.000	0.000
108	A	164	LEU	0	-0.026	0.000	64.333	0.069	0.069	0.000	0.000	0.000	0.000
109	A	165	ARG	1	0.805	0.902	66.632	4.626	4.626	0.000	0.000	0.000	0.000
110	A	166	ASN	0	-0.054	-0.047	68.631	0.113	0.113	0.000	0.000	0.000	0.000
111	A	167	ALA	0	0.037	0.049	70.014	0.040	0.040	0.000	0.000	0.000	0.000
112	A	168	GLY	0	0.023	0.004	71.607	0.039	0.039	0.000	0.000	0.000	0.000
113	A	169	ASN	0	-0.010	-0.004	74.550	0.042	0.042	0.000	0.000	0.000	0.000
114	A	170	GLU	-1	-0.824	-0.940	74.037	-4.252	-4.252	0.000	0.000	0.000	0.000
115	A	171	GLN	0	0.031	0.035	72.861	-0.093	-0.093	0.000	0.000	0.000	0.000
116	A	172	ASP	-1	-0.875	-0.952	70.904	-4.515	-4.515	0.000	0.000	0.000	0.000
117	A	173	LEU	0	-0.052	-0.013	69.372	-0.093	-0.093	0.000	0.000	0.000	0.000
118	A	174	GLY	0	0.041	0.019	68.208	-0.084	-0.084	0.000	0.000	0.000	0.000
119	A	175	ILE	0	-0.020	-0.011	66.148	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	176	GLN	0	0.019	-0.008	64.986	-0.161	-0.161	0.000	0.000	0.000	0.000
121	A	177	TYR	0	-0.019	-0.001	62.935	-0.090	-0.090	0.000	0.000	0.000	0.000
122	A	178	LYS	1	0.905	0.941	62.353	4.865	4.865	0.000	0.000	0.000	0.000
123	A	179	ALA	0	-0.017	-0.004	60.700	-0.100	-0.100	0.000	0.000	0.000	0.000
124	A	180	LEU	0	-0.006	0.018	58.741	-0.099	-0.099	0.000	0.000	0.000	0.000
125	A	181	LYS	1	0.871	0.925	56.352	5.487	5.487	0.000	0.000	0.000	0.000
126	A	182	PRO	0	0.029	0.000	55.245	-0.096	-0.096	0.000	0.000	0.000	0.000
127	A	183	GLU	-1	-0.816	-0.894	53.647	-6.025	-6.025	0.000	0.000	0.000	0.000
128	A	184	VAL	0	-0.012	-0.010	53.289	-0.109	-0.109	0.000	0.000	0.000	0.000
129	A	185	ASP	-1	-0.854	-0.913	52.162	-5.935	-5.935	0.000	0.000	0.000	0.000
130	A	186	LYS	1	0.914	0.960	47.875	6.333	6.333	0.000	0.000	0.000	0.000
131	A	187	LEU	0	0.031	0.016	48.409	-0.162	-0.162	0.000	0.000	0.000	0.000
132	A	188	ASN	0	0.037	0.023	48.656	-0.106	-0.106	0.000	0.000	0.000	0.000
133	A	189	ILE	0	-0.018	-0.003	44.398	-0.144	-0.144	0.000	0.000	0.000	0.000
134	A	190	MET	0	-0.058	-0.025	44.091	-0.163	-0.163	0.000	0.000	0.000	0.000
135	A	191	ALA	0	0.060	0.022	44.075	-0.121	-0.121	0.000	0.000	0.000	0.000
136	A	192	ALA	0	-0.045	-0.022	44.955	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	193	LYS	1	0.939	0.958	40.118	7.502	7.502	0.000	0.000	0.000	0.000
138	A	194	ARG	1	0.933	0.968	39.077	7.556	7.556	0.000	0.000	0.000	0.000
139	A	195	GLN	0	0.052	0.029	41.490	0.052	0.052	0.000	0.000	0.000	0.000
140	A	196	GLN	0	-0.078	-0.034	36.944	0.104	0.104	0.000	0.000	0.000	0.000
141	A	197	GLU	-1	-0.916	-0.950	35.945	-8.487	-8.487	0.000	0.000	0.000	0.000
142	A	198	LEU	0	-0.067	-0.010	38.031	-0.063	-0.063	0.000	0.000	0.000	0.000
143	A	199	LYS	1	0.959	0.959	33.125	8.705	8.705	0.000	0.000	0.000	0.000
144	A	200	ASP	-1	-0.848	-0.905	39.496	-6.747	-6.747	0.000	0.000	0.000	0.000
145	A	201	VAL	0	-0.007	-0.027	42.785	0.026	0.026	0.000	0.000	0.000	0.000
146	A	202	GLY	0	0.070	0.048	44.768	0.107	0.107	0.000	0.000	0.000	0.000
147	A	203	ASN	0	0.008	-0.007	45.139	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	204	ARG	1	0.894	0.948	40.379	7.373	7.373	0.000	0.000	0.000	0.000
149	A	205	ASP	-1	-0.878	-0.936	45.770	-6.350	-6.350	0.000	0.000	0.000	0.000
150	A	206	GLN	0	-0.047	-0.025	49.133	0.048	0.048	0.000	0.000	0.000	0.000
151	A	207	MET	0	0.009	0.015	46.226	0.139	0.139	0.000	0.000	0.000	0.000
152	A	208	ALA	0	-0.035	-0.011	48.350	0.067	0.067	0.000	0.000	0.000	0.000
153	A	209	ALA	0	-0.001	-0.009	49.881	0.095	0.095	0.000	0.000	0.000	0.000
154	A	210	ALA	0	-0.015	0.000	52.463	0.118	0.118	0.000	0.000	0.000	0.000
155	A	211	ARG	1	0.872	0.918	47.552	6.566	6.566	0.000	0.000	0.000	0.000
156	A	212	GLY	0	0.009	0.012	52.724	0.059	0.059	0.000	0.000	0.000	0.000
157	A	213	ILE	0	-0.033	-0.013	54.984	0.103	0.103	0.000	0.000	0.000	0.000
158	A	214	LEU	0	0.034	0.015	54.111	0.105	0.105	0.000	0.000	0.000	0.000
159	A	215	GLN	0	-0.026	-0.023	52.490	0.037	0.037	0.000	0.000	0.000	0.000
160	A	216	LYS	1	0.945	0.973	57.114	5.199	5.199	0.000	0.000	0.000	0.000
161	A	217	ASN	0	-0.002	-0.036	60.039	0.170	0.170	0.000	0.000	0.000	0.000
162	A	218	VAL	0	0.026	0.052	58.865	0.086	0.086	0.000	0.000	0.000	0.000
163	A	219	PRO	0	-0.007	-0.016	60.933	0.082	0.082	0.000	0.000	0.000	0.000
164	A	220	ILE	0	0.014	0.013	64.144	0.087	0.087	0.000	0.000	0.000	0.000
165	A	221	LEU	0	0.023	0.021	64.800	0.089	0.089	0.000	0.000	0.000	0.000
166	A	222	TYR	0	-0.005	0.010	66.406	0.063	0.063	0.000	0.000	0.000	0.000
167	A	223	THR	0	0.010	-0.003	68.054	0.080	0.080	0.000	0.000	0.000	0.000
168	A	224	ALA	0	0.010	0.009	70.055	0.075	0.075	0.000	0.000	0.000	0.000
169	A	225	SER	0	-0.003	-0.028	69.731	0.078	0.078	0.000	0.000	0.000	0.000
170	A	226	GLN	0	0.011	0.008	72.159	0.037	0.037	0.000	0.000	0.000	0.000
171	A	227	ALA	0	0.001	0.008	73.989	0.063	0.063	0.000	0.000	0.000	0.000
172	A	228	CYS	0	-0.092	-0.041	75.068	0.065	0.065	0.000	0.000	0.000	0.000
173	A	229	LEU	0	-0.066	-0.026	73.993	0.054	0.054	0.000	0.000	0.000	0.000
174	A	230	GLN	0	-0.022	0.002	76.820	0.078	0.078	0.000	0.000	0.000	0.000
175	A	231	HIS	0	-0.026	0.000	79.997	0.090	0.090	0.000	0.000	0.000	0.000
176	A	232	PRO	0	0.023	0.007	81.332	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	233	ASP	-1	-0.888	-0.951	82.358	-3.716	-3.716	0.000	0.000	0.000	0.000
178	A	234	VAL	0	-0.044	-0.006	81.577	0.024	0.024	0.000	0.000	0.000	0.000
179	A	235	ALA	0	0.006	-0.009	80.975	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	236	ALA	0	0.022	0.002	79.398	-0.055	-0.055	0.000	0.000	0.000	0.000
181	A	237	TYR	0	0.058	0.023	76.898	-0.074	-0.074	0.000	0.000	0.000	0.000
182	A	238	LYS	1	0.930	0.964	75.385	3.924	3.924	0.000	0.000	0.000	0.000
183	A	239	ALA	0	0.009	0.011	74.540	-0.064	-0.064	0.000	0.000	0.000	0.000
184	A	240	ASN	0	-0.022	-0.005	71.799	-0.070	-0.070	0.000	0.000	0.000	0.000
185	A	241	ARG	1	1.005	0.995	70.771	4.261	4.261	0.000	0.000	0.000	0.000
186	A	242	ASP	-1	-0.909	-0.955	69.744	-4.570	-4.570	0.000	0.000	0.000	0.000
187	A	243	LEU	0	-0.009	0.013	68.263	-0.072	-0.072	0.000	0.000	0.000	0.000
188	A	244	ILE	0	-0.012	-0.018	65.754	-0.077	-0.077	0.000	0.000	0.000	0.000
189	A	245	TYR	0	0.042	0.015	64.761	-0.074	-0.074	0.000	0.000	0.000	0.000
190	A	246	LYS	1	0.983	0.992	64.422	4.581	4.581	0.000	0.000	0.000	0.000
191	A	247	GLN	0	-0.037	-0.021	62.903	-0.130	-0.130	0.000	0.000	0.000	0.000
192	A	248	LEU	0	0.003	0.002	60.164	-0.104	-0.104	0.000	0.000	0.000	0.000
193	A	249	GLN	0	-0.014	-0.009	59.553	-0.107	-0.107	0.000	0.000	0.000	0.000
194	A	250	GLN	0	-0.030	-0.021	59.335	-0.076	-0.076	0.000	0.000	0.000	0.000
195	A	251	ALA	0	-0.011	0.010	56.489	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	252	VAL	0	0.039	0.017	55.122	-0.135	-0.135	0.000	0.000	0.000	0.000
197	A	253	THR	0	-0.019	-0.015	54.495	-0.116	-0.116	0.000	0.000	0.000	0.000
198	A	254	GLY	0	0.010	0.011	54.015	-0.085	-0.085	0.000	0.000	0.000	0.000
199	A	255	ILE	0	0.003	-0.019	49.616	-0.134	-0.134	0.000	0.000	0.000	0.000
200	A	256	SER	0	-0.009	-0.010	49.672	-0.179	-0.179	0.000	0.000	0.000	0.000
201	A	257	ASN	0	-0.001	-0.003	49.717	-0.140	-0.140	0.000	0.000	0.000	0.000
202	A	258	ALA	0	-0.011	0.005	47.939	-0.095	-0.095	0.000	0.000	0.000	0.000
203	A	259	ALA	0	-0.034	-0.030	45.542	-0.161	-0.161	0.000	0.000	0.000	0.000
204	A	260	GLN	0	-0.083	-0.036	44.321	-0.215	-0.215	0.000	0.000	0.000	0.000
205	A	261	ALA	0	-0.021	0.012	42.614	-0.081	-0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:LYS)