FMO DATABASE

FMODB ID: 4N4QN

Calculation Name: 1EQ6-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EQ6

Chain ID: A

ChEMBL ID:

UniProt ID: P47123

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2053778.339201
FMO2-HF: Nuclear repulsion	1979883.635012
FMO2-HF: Total energy	-73894.704189
FMO2-MP2: Total energy	-74111.920515

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:30:SER )

Summations of interaction energy for fragment #1(A:30:SER )

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.
-14.15	-8.905	0.486	-2.786	-2.948	-0.01

Interaction energy analysis for fragmet #1(A:30:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.009

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	32	ASN	0	-0.058	-0.040	3.423	-1.564	1.366	0.016	-1.570	-1.376	0.004
4	A	33	ASN	0	-0.001	-0.028	6.107	0.284	0.284	0.000	0.000	0.000	0.000
5	A	34	LYS	1	0.923	0.958	9.102	1.252	1.252	0.000	0.000	0.000	0.000
6	A	35	GLU	-1	-0.933	-0.969	12.356	-0.419	-0.419	0.000	0.000	0.000	0.000
7	A	36	VAL	0	-0.048	-0.014	15.173	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	37	GLU	-1	-0.929	-0.975	18.297	-0.273	-0.273	0.000	0.000	0.000	0.000
9	A	38	LEU	0	-0.035	-0.026	20.356	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	39	TYR	0	-0.001	-0.052	23.536	0.015	0.015	0.000	0.000	0.000	0.000
11	A	40	GLY	0	-0.023	-0.013	27.307	0.016	0.016	0.000	0.000	0.000	0.000
12	A	41	GLY	0	0.030	0.023	24.953	0.004	0.004	0.000	0.000	0.000	0.000
13	A	42	ALA	0	-0.043	-0.006	25.869	0.007	0.007	0.000	0.000	0.000	0.000
14	A	43	ILE	0	-0.008	-0.001	21.823	0.020	0.020	0.000	0.000	0.000	0.000
15	A	44	THR	0	0.027	0.036	18.931	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	45	THR	0	0.007	-0.005	16.300	0.019	0.019	0.000	0.000	0.000	0.000
17	A	46	VAL	0	-0.053	-0.017	11.011	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	47	VAL	0	0.028	0.021	13.396	0.067	0.067	0.000	0.000	0.000	0.000
19	A	48	PRO	0	0.044	0.021	9.908	-0.129	-0.129	0.000	0.000	0.000	0.000
20	A	49	PRO	0	-0.031	-0.008	9.528	0.295	0.295	0.000	0.000	0.000	0.000
21	A	50	GLY	0	0.056	0.012	12.624	-0.075	-0.075	0.000	0.000	0.000	0.000
22	A	51	PHE	0	-0.008	0.018	12.512	0.103	0.103	0.000	0.000	0.000	0.000
23	A	52	ILE	0	-0.033	-0.016	16.567	0.013	0.013	0.000	0.000	0.000	0.000
24	A	53	ASP	-1	-0.757	-0.831	20.290	-0.345	-0.345	0.000	0.000	0.000	0.000
25	A	54	ALA	0	-0.014	-0.030	22.589	0.019	0.019	0.000	0.000	0.000	0.000
26	A	55	SER	0	0.026	-0.013	25.076	0.031	0.031	0.000	0.000	0.000	0.000
27	A	56	THR	0	-0.089	-0.046	25.309	0.019	0.019	0.000	0.000	0.000	0.000
28	A	57	LEU	0	-0.098	-0.057	25.933	0.018	0.018	0.000	0.000	0.000	0.000
29	A	58	ARG	1	0.812	0.888	29.337	0.260	0.260	0.000	0.000	0.000	0.000
30	A	59	GLU	-1	-0.898	-0.932	30.135	-0.165	-0.165	0.000	0.000	0.000	0.000
31	A	60	VAL	0	-0.037	-0.011	27.251	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	61	PRO	0	0.002	-0.009	29.570	0.007	0.007	0.000	0.000	0.000	0.000
33	A	62	ASP	-1	-0.868	-0.936	30.544	-0.146	-0.146	0.000	0.000	0.000	0.000
34	A	63	THR	0	-0.048	-0.018	30.227	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	64	GLN	0	-0.094	-0.042	26.640	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.790	-0.858	23.112	-0.294	-0.294	0.000	0.000	0.000	0.000
37	A	66	VAL	0	-0.019	-0.018	22.569	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	67	TYR	0	0.034	0.018	18.354	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	68	VAL	0	-0.023	-0.018	19.221	0.011	0.011	0.000	0.000	0.000	0.000
40	A	69	ASN	0	-0.063	-0.021	13.362	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	70	SER	0	-0.060	-0.048	16.901	0.084	0.084	0.000	0.000	0.000	0.000
42	A	71	ARG	1	0.777	0.872	8.946	1.917	1.917	0.000	0.000	0.000	0.000
43	A	72	ARG	1	0.794	0.857	16.432	0.614	0.614	0.000	0.000	0.000	0.000
44	A	73	ASP	-1	-0.885	-0.954	16.279	-0.540	-0.540	0.000	0.000	0.000	0.000
45	A	74	GLU	-1	-0.945	-0.954	16.088	-0.509	-0.509	0.000	0.000	0.000	0.000
46	A	75	GLU	-1	-0.909	-0.927	13.846	-0.952	-0.952	0.000	0.000	0.000	0.000
47	A	76	GLU	-1	-0.932	-0.964	10.662	-0.802	-0.802	0.000	0.000	0.000	0.000
48	A	77	PHE	0	-0.047	-0.032	7.523	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	78	GLU	-1	-0.881	-0.943	3.306	-2.793	-2.315	0.031	-0.117	-0.393	0.000
50	A	79	ASP	-1	-0.911	-0.938	2.598	-10.767	-9.087	0.439	-1.089	-1.031	-0.014
51	A	80	GLY	0	0.005	0.002	4.992	0.770	0.843	0.000	-0.002	-0.071	0.000
52	A	81	LEU	0	-0.061	-0.035	6.485	0.640	0.640	0.000	0.000	0.000	0.000
53	A	82	ALA	0	-0.016	-0.017	9.582	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	83	THR	0	0.003	-0.007	12.753	-0.109	-0.109	0.000	0.000	0.000	0.000
55	A	84	ASN	0	-0.002	0.004	15.684	0.009	0.009	0.000	0.000	0.000	0.000
56	A	85	GLU	-1	-0.738	-0.851	12.946	-0.744	-0.744	0.000	0.000	0.000	0.000
57	A	86	SER	0	-0.021	-0.012	16.708	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	87	ILE	0	-0.015	-0.013	14.421	0.024	0.024	0.000	0.000	0.000	0.000
59	A	88	ILE	0	0.025	0.020	18.732	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	89	VAL	0	-0.035	-0.013	20.195	0.017	0.017	0.000	0.000	0.000	0.000
61	A	90	ASP	-1	-0.766	-0.896	22.641	-0.141	-0.141	0.000	0.000	0.000	0.000
62	A	91	LEU	0	-0.055	-0.013	26.207	0.017	0.017	0.000	0.000	0.000	0.000
63	A	92	LEU	0	-0.007	-0.006	28.455	0.005	0.005	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.863	-0.929	30.855	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	94	THR	0	-0.068	-0.032	32.203	0.005	0.005	0.000	0.000	0.000	0.000
66	A	95	VAL	0	-0.013	0.005	31.589	0.002	0.002	0.000	0.000	0.000	0.000
67	A	96	ASP	-1	-0.903	-0.940	34.085	0.000	0.000	0.000	0.000	0.000	0.000
68	A	97	LYS	1	0.861	0.925	33.137	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	98	SER	0	0.003	-0.008	33.418	0.000	0.000	0.000	0.000	0.000	0.000
70	A	99	ASP	-1	-0.865	-0.928	30.825	0.100	0.100	0.000	0.000	0.000	0.000
71	A	100	LEU	0	-0.022	-0.002	24.175	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	101	LYS	1	0.881	0.940	26.490	-0.160	-0.160	0.000	0.000	0.000	0.000
73	A	102	GLU	-1	-0.939	-0.984	27.655	0.052	0.052	0.000	0.000	0.000	0.000
74	A	103	ALA	0	-0.014	0.000	29.149	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	104	TRP	0	-0.023	-0.033	21.463	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	105	GLN	0	-0.027	-0.030	26.641	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	106	PHE	0	0.003	0.012	28.372	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	107	HIS	1	0.906	0.920	27.031	0.021	0.021	0.000	0.000	0.000	0.000
79	A	108	VAL	0	-0.019	-0.001	24.065	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.884	-0.942	26.711	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	110	ASP	-1	-0.855	-0.919	30.151	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	111	LEU	0	-0.065	-0.027	23.965	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	112	THR	0	-0.029	-0.040	26.467	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.945	-0.973	28.743	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	114	LEU	0	-0.058	-0.009	29.231	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	115	ASN	0	-0.061	-0.025	27.022	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	116	GLY	0	-0.055	-0.030	31.213	0.004	0.004	0.000	0.000	0.000	0.000
88	A	117	THR	0	-0.027	-0.038	29.219	0.007	0.007	0.000	0.000	0.000	0.000
89	A	118	THR	0	-0.049	-0.029	32.138	0.002	0.002	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.938	0.969	31.540	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	120	TRP	0	0.013	0.000	25.246	0.004	0.004	0.000	0.000	0.000	0.000
92	A	121	GLU	-1	-0.974	-0.985	24.460	0.157	0.157	0.000	0.000	0.000	0.000
93	A	122	ALA	0	0.011	-0.003	22.417	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	123	LEU	0	-0.038	-0.020	18.965	0.023	0.023	0.000	0.000	0.000	0.000
95	A	124	GLN	0	-0.018	-0.012	14.281	0.046	0.046	0.000	0.000	0.000	0.000
96	A	125	GLU	-1	-0.847	-0.924	18.854	0.124	0.124	0.000	0.000	0.000	0.000
97	A	126	ASP	-1	-0.838	-0.881	16.860	0.511	0.511	0.000	0.000	0.000	0.000
98	A	127	THR	0	-0.020	0.003	19.733	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	128	VAL	0	-0.043	-0.020	17.083	0.035	0.035	0.000	0.000	0.000	0.000
100	A	129	GLN	0	-0.032	-0.035	19.517	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	130	GLN	0	0.014	-0.010	22.672	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	131	GLY	0	0.004	0.004	26.182	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	132	THR	0	0.003	0.006	25.078	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	133	LYS	1	0.959	1.005	19.204	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	134	PHE	0	0.019	0.007	21.196	0.042	0.042	0.000	0.000	0.000	0.000
106	A	135	THR	0	0.010	-0.004	16.403	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	136	GLY	0	0.043	0.010	18.265	0.045	0.045	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.060	-0.010	14.116	-0.058	-0.058	0.000	0.000	0.000	0.000
109	A	138	VAL	0	0.017	0.007	18.390	0.034	0.034	0.000	0.000	0.000	0.000
110	A	139	MET	0	0.010	0.011	21.591	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	140	GLU	-1	-0.785	-0.857	23.820	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	141	VAL	0	-0.030	-0.016	27.294	0.007	0.007	0.000	0.000	0.000	0.000
113	A	142	ALA	0	-0.060	-0.038	29.591	0.001	0.001	0.000	0.000	0.000	0.000
114	A	143	ASN	0	0.059	0.023	32.150	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	144	LYS	1	0.953	0.966	34.516	0.030	0.030	0.000	0.000	0.000	0.000
116	A	145	TRP	0	-0.054	-0.019	33.963	0.002	0.002	0.000	0.000	0.000	0.000
117	A	146	GLY	0	-0.036	-0.008	37.679	0.001	0.001	0.000	0.000	0.000	0.000
118	A	147	LYS	1	0.837	0.914	35.479	0.004	0.004	0.000	0.000	0.000	0.000
119	A	148	PRO	0	0.040	0.038	31.262	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	149	ASP	-1	-0.854	-0.915	29.393	0.024	0.024	0.000	0.000	0.000	0.000
121	A	150	LEU	0	-0.096	-0.059	31.004	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	151	ALA	0	-0.041	-0.026	29.597	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	152	GLN	0	-0.049	-0.036	21.908	0.009	0.009	0.000	0.000	0.000	0.000
124	A	153	THR	0	0.050	0.035	22.637	0.000	0.000	0.000	0.000	0.000	0.000
125	A	154	VAL	0	0.001	-0.001	21.513	-0.026	-0.026	0.000	0.000	0.000	0.000
126	A	155	VAL	0	-0.014	0.002	17.641	0.030	0.030	0.000	0.000	0.000	0.000
127	A	156	ILE	0	0.016	-0.003	19.271	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	157	GLY	0	-0.009	0.005	16.483	0.056	0.056	0.000	0.000	0.000	0.000
129	A	158	VAL	0	0.034	0.010	17.511	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	159	ALA	0	-0.024	-0.017	17.906	0.052	0.052	0.000	0.000	0.000	0.000
131	A	160	LEU	0	-0.018	0.024	19.978	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	161	ILE	0	-0.037	-0.031	19.542	0.031	0.031	0.000	0.000	0.000	0.000
133	A	162	ARG	1	0.788	0.866	23.577	-0.024	-0.024	0.000	0.000	0.000	0.000
134	A	163	LEU	0	-0.030	-0.007	25.049	0.008	0.008	0.000	0.000	0.000	0.000
135	A	164	THR	0	0.016	-0.017	28.644	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	165	GLN	0	-0.078	-0.032	31.737	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	166	PHE	0	0.009	-0.009	30.723	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	167	ASP	-1	-0.880	-0.914	33.374	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	168	THR	0	-0.011	0.003	28.754	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	169	ASP	-1	-0.758	-0.858	28.194	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	170	VAL	0	-0.011	-0.005	22.999	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	171	VAL	0	0.007	-0.006	23.567	0.021	0.021	0.000	0.000	0.000	0.000
143	A	172	ILE	0	-0.011	-0.003	17.537	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	173	SER	0	-0.010	-0.005	19.851	0.037	0.037	0.000	0.000	0.000	0.000
145	A	174	ILE	0	0.003	-0.006	13.911	-0.053	-0.053	0.000	0.000	0.000	0.000
146	A	175	ASN	0	-0.015	-0.006	17.749	0.079	0.079	0.000	0.000	0.000	0.000
147	A	176	VAL	0	0.026	0.000	15.124	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	177	PRO	0	-0.007	0.004	17.756	0.062	0.062	0.000	0.000	0.000	0.000
149	A	178	LEU	0	-0.008	0.000	17.429	-0.033	-0.033	0.000	0.000	0.000	0.000
150	A	179	THR	0	0.031	0.030	17.622	0.009	0.009	0.000	0.000	0.000	0.000
151	A	180	LYS	1	0.969	0.967	20.226	0.044	0.044	0.000	0.000	0.000	0.000
152	A	181	GLU	-1	-0.891	-0.961	18.946	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	182	GLU	-1	-0.713	-0.805	14.743	-0.143	-0.143	0.000	0.000	0.000	0.000
154	A	183	ALA	0	0.040	0.019	18.733	0.034	0.034	0.000	0.000	0.000	0.000
155	A	184	SER	0	-0.133	-0.086	21.796	0.027	0.027	0.000	0.000	0.000	0.000
156	A	185	GLN	0	0.003	-0.011	15.891	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	186	ALA	0	0.061	0.037	20.737	0.026	0.026	0.000	0.000	0.000	0.000
158	A	187	SER	0	-0.015	-0.003	21.600	0.016	0.016	0.000	0.000	0.000	0.000
159	A	188	ASN	0	-0.107	-0.047	23.428	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	189	LYS	1	0.900	0.938	23.346	-0.167	-0.167	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.917	-0.943	18.765	0.350	0.350	0.000	0.000	0.000	0.000
162	A	191	LEU	0	0.017	0.002	13.837	-0.055	-0.055	0.000	0.000	0.000	0.000
163	A	192	PRO	0	-0.006	0.001	14.950	0.082	0.082	0.000	0.000	0.000	0.000
164	A	193	ALA	0	0.056	0.015	9.615	0.024	0.024	0.000	0.000	0.000	0.000
165	A	194	ARG	1	0.790	0.871	9.801	0.457	0.457	0.000	0.000	0.000	0.000
166	A	195	CYS	0	-0.014	-0.002	10.895	-0.115	-0.115	0.000	0.000	0.000	0.000
167	A	196	HIS	0	-0.012	0.001	7.725	-0.271	-0.271	0.000	0.000	0.000	0.000
168	A	197	ALA	0	-0.007	-0.008	7.087	0.177	0.177	0.000	0.000	0.000	0.000
169	A	198	VAL	0	0.048	0.015	7.990	-0.200	-0.200	0.000	0.000	0.000	0.000
170	A	199	TYR	0	-0.021	-0.024	10.952	-0.071	-0.071	0.000	0.000	0.000	0.000
171	A	200	GLN	0	-0.022	-0.013	4.011	0.553	0.637	0.000	-0.008	-0.077	0.000
172	A	201	LEU	0	0.027	0.013	8.620	-0.088	-0.088	0.000	0.000	0.000	0.000
173	A	202	LEU	0	-0.010	0.005	9.552	0.036	0.036	0.000	0.000	0.000	0.000
174	A	203	GLN	0	-0.031	-0.026	11.296	0.136	0.136	0.000	0.000	0.000	0.000
175	A	204	GLU	-1	-0.861	-0.897	7.756	-1.062	-1.062	0.000	0.000	0.000	0.000
176	A	205	MET	0	-0.003	0.007	11.310	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	206	VAL	0	0.032	0.016	14.253	0.031	0.031	0.000	0.000	0.000	0.000
178	A	207	ARG	1	0.838	0.921	9.746	-0.300	-0.300	0.000	0.000	0.000	0.000
179	A	208	LYS	1	0.819	0.875	9.465	0.704	0.704	0.000	0.000	0.000	0.000
180	A	209	PHE	0	0.041	0.044	15.337	-0.037	-0.037	0.000	0.000	0.000	0.000
181	A	210	HIS	0	-0.080	-0.042	18.328	0.040	0.040	0.000	0.000	0.000	0.000
182	A	211	VAL	0	0.043	0.023	21.405	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	212	VAL	0	-0.067	-0.031	23.504	0.015	0.015	0.000	0.000	0.000	0.000
184	A	213	ASP	-1	-0.866	-0.923	25.979	-0.120	-0.120	0.000	0.000	0.000	0.000
185	A	214	THR	0	-0.027	-0.026	29.501	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	215	SER	0	-0.112	-0.055	31.347	0.007	0.007	0.000	0.000	0.000	0.000
187	A	216	LEU	0	-0.011	-0.002	28.421	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	217	PHE	0	-0.074	-0.049	27.996	0.000	0.000	0.000	0.000	0.000	0.000
189	A	218	ALA	-1	-0.928	-0.953	33.877	-0.061	-0.061	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:SER )