FMO DATABASE

FMODB ID: 4JNVN

Calculation Name: 4ECB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ECB

Chain ID: A

ChEMBL ID:

UniProt ID: P08515

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	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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2479705.748532
FMO2-HF: Nuclear repulsion	2396409.718262
FMO2-HF: Total energy	-83296.03027
FMO2-MP2: Total energy	-83535.141284

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-32.417	-32.722	19.483	-9.678	-9.499	-0.051

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.058

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	4	ILE	0	-0.017	0.003	3.014	-2.958	-0.973	0.194	-0.936	-1.243	-0.004
4	A	5	LEU	0	-0.021	-0.009	5.365	1.100	1.123	-0.001	-0.001	-0.021	0.000
5	A	6	GLY	0	0.035	0.018	8.672	-0.139	-0.139	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.014	-0.018	11.565	0.251	0.251	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.044	0.027	14.746	-0.084	-0.084	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.801	0.901	16.331	0.658	0.658	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.025	-0.009	17.360	0.062	0.062	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.822	0.918	17.896	0.191	0.191	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.007	-0.009	18.845	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.029	-0.032	19.569	0.033	0.033	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.005	-0.006	13.909	0.009	0.009	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.067	0.059	15.281	-0.071	-0.071	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.019	-0.001	16.642	0.025	0.025	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.006	-0.001	12.282	0.086	0.086	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.820	0.892	11.485	0.732	0.732	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.032	-0.006	13.019	0.089	0.089	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.014	0.005	14.242	0.072	0.072	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.016	0.004	8.363	0.103	0.103	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.776	-0.859	11.358	0.045	0.045	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.017	-0.015	13.024	0.104	0.104	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.028	-0.017	12.103	0.034	0.034	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.901	-0.940	11.793	0.670	0.670	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.859	-0.906	7.245	1.493	1.493	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.837	0.921	2.081	-4.440	-2.976	3.495	-2.017	-2.942	0.025
27	A	28	TYR	0	-0.046	-0.045	3.392	0.150	0.892	0.030	-0.302	-0.470	-0.002
28	A	29	GLU	-1	-0.896	-0.936	1.702	-27.361	-31.890	15.766	-6.418	-4.819	-0.070
29	A	30	GLU	-1	-0.809	-0.908	4.531	-0.774	-0.764	-0.001	-0.004	-0.004	0.000
30	A	31	HIS	0	-0.036	-0.013	6.998	0.333	0.333	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.004	-0.008	10.501	0.220	0.220	0.000	0.000	0.000	0.000
32	A	33	TYR	0	0.052	0.037	13.465	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.777	-0.899	16.720	-0.620	-0.620	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.833	0.908	19.840	0.347	0.347	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.969	-0.973	22.551	-0.401	-0.401	0.000	0.000	0.000	0.000
36	A	60	LEU	0	-0.035	-0.031	15.559	0.016	0.016	0.000	0.000	0.000	0.000
37	A	61	GLU	-1	-0.920	-0.966	17.386	-0.500	-0.500	0.000	0.000	0.000	0.000
38	A	62	PHE	0	-0.054	-0.004	19.770	0.044	0.044	0.000	0.000	0.000	0.000
39	A	63	PRO	0	-0.013	0.004	15.592	0.000	0.000	0.000	0.000	0.000	0.000
40	A	64	ASN	0	0.018	-0.011	18.564	0.044	0.044	0.000	0.000	0.000	0.000
41	A	65	LEU	0	-0.005	0.025	15.469	-0.100	-0.100	0.000	0.000	0.000	0.000
42	A	66	PRO	0	-0.043	-0.023	14.751	0.080	0.080	0.000	0.000	0.000	0.000
43	A	67	TYR	0	-0.006	-0.030	10.053	0.050	0.050	0.000	0.000	0.000	0.000
44	A	68	TYR	0	-0.043	-0.047	7.751	-0.265	-0.265	0.000	0.000	0.000	0.000
45	A	69	ILE	0	-0.009	0.001	6.863	0.444	0.444	0.000	0.000	0.000	0.000
46	A	70	ASP	-1	-0.690	-0.797	5.608	-0.785	-0.785	0.000	0.000	0.000	0.000
47	A	71	GLY	0	0.016	0.011	6.237	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	72	ASP	-1	-0.834	-0.911	7.267	0.522	0.522	0.000	0.000	0.000	0.000
49	A	73	VAL	0	-0.021	0.001	10.626	-0.223	-0.223	0.000	0.000	0.000	0.000
50	A	74	LYS	1	0.804	0.877	9.505	0.178	0.178	0.000	0.000	0.000	0.000
51	A	75	LEU	0	-0.022	0.002	12.791	0.141	0.141	0.000	0.000	0.000	0.000
52	A	76	THR	0	0.013	-0.003	14.418	-0.120	-0.120	0.000	0.000	0.000	0.000
53	A	77	GLN	0	0.043	0.021	16.926	0.071	0.071	0.000	0.000	0.000	0.000
54	A	78	SER	0	0.049	0.024	16.959	0.004	0.004	0.000	0.000	0.000	0.000
55	A	79	MET	0	0.028	0.015	17.469	0.004	0.004	0.000	0.000	0.000	0.000
56	A	80	ALA	0	0.003	0.006	18.281	0.046	0.046	0.000	0.000	0.000	0.000
57	A	81	ILE	0	-0.011	0.002	12.374	0.046	0.046	0.000	0.000	0.000	0.000
58	A	82	ILE	0	-0.004	0.000	14.196	0.058	0.058	0.000	0.000	0.000	0.000
59	A	83	ARG	1	0.881	0.927	15.998	0.084	0.084	0.000	0.000	0.000	0.000
60	A	84	TYR	0	-0.005	-0.034	9.998	0.109	0.109	0.000	0.000	0.000	0.000
61	A	85	ILE	0	0.011	0.006	10.383	0.105	0.105	0.000	0.000	0.000	0.000
62	A	86	ALA	0	0.022	0.012	12.856	0.135	0.135	0.000	0.000	0.000	0.000
63	A	87	ASP	-1	-0.926	-0.962	16.144	0.289	0.289	0.000	0.000	0.000	0.000
64	A	88	LYS	1	0.848	0.935	10.054	-0.820	-0.820	0.000	0.000	0.000	0.000
65	A	89	HIS	1	0.760	0.862	10.243	-0.645	-0.645	0.000	0.000	0.000	0.000
66	A	90	ASN	0	-0.037	-0.020	15.330	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	91	MET	0	-0.029	-0.005	17.275	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	92	LEU	0	-0.033	-0.004	19.395	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	93	GLY	0	0.041	0.031	21.818	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	94	GLY	0	0.022	0.017	25.005	0.010	0.010	0.000	0.000	0.000	0.000
71	A	95	CYS	0	-0.049	-0.010	26.758	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	96	PRO	0	0.041	-0.002	29.166	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	97	LYS	1	0.913	0.952	30.697	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	98	GLU	-1	-0.798	-0.908	27.533	0.128	0.128	0.000	0.000	0.000	0.000
75	A	99	ARG	1	0.889	0.938	24.733	-0.146	-0.146	0.000	0.000	0.000	0.000
76	A	100	ALA	0	-0.014	0.002	27.333	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	101	GLU	-1	-0.832	-0.889	30.069	0.029	0.029	0.000	0.000	0.000	0.000
78	A	102	ILE	0	0.041	0.012	23.700	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	103	SER	0	-0.011	-0.037	25.774	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	104	MET	0	-0.056	-0.011	27.386	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	105	LEU	0	-0.027	-0.014	27.729	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	106	GLU	-1	-0.778	-0.858	22.863	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	107	GLY	0	0.000	0.001	26.359	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	108	ALA	0	0.054	0.030	29.090	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	109	VAL	0	-0.024	-0.009	25.600	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	110	LEU	0	-0.036	-0.027	23.679	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	111	ASP	-1	-0.883	-0.932	27.573	-0.098	-0.098	0.000	0.000	0.000	0.000
88	A	112	ILE	0	0.001	0.001	29.948	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	113	ARG	1	0.815	0.896	22.941	0.233	0.233	0.000	0.000	0.000	0.000
90	A	114	TYR	0	-0.014	-0.020	24.212	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	115	GLY	0	0.003	0.013	29.155	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	116	VAL	0	0.031	0.014	29.618	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	117	SER	0	-0.048	-0.042	27.243	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	118	ARG	1	0.901	0.954	29.504	0.119	0.119	0.000	0.000	0.000	0.000
95	A	119	ILE	0	0.000	0.004	32.569	0.002	0.002	0.000	0.000	0.000	0.000
96	A	120	ALA	0	-0.003	0.008	30.414	0.001	0.001	0.000	0.000	0.000	0.000
97	A	121	TYR	0	0.010	0.000	25.929	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	122	SER	0	0.005	0.019	32.767	0.003	0.003	0.000	0.000	0.000	0.000
99	A	123	LYS	1	0.968	0.989	36.597	0.131	0.131	0.000	0.000	0.000	0.000
100	A	124	ASP	-1	-0.901	-0.956	39.163	-0.119	-0.119	0.000	0.000	0.000	0.000
101	A	125	PHE	0	0.025	0.009	34.677	0.006	0.006	0.000	0.000	0.000	0.000
102	A	126	GLU	-1	-0.793	-0.894	38.409	-0.112	-0.112	0.000	0.000	0.000	0.000
103	A	127	THR	0	0.004	0.002	40.962	0.007	0.007	0.000	0.000	0.000	0.000
104	A	128	LEU	0	-0.017	-0.017	38.675	0.005	0.005	0.000	0.000	0.000	0.000
105	A	129	LYS	1	0.840	0.903	37.810	0.113	0.113	0.000	0.000	0.000	0.000
106	A	130	VAL	0	-0.007	0.006	39.033	0.004	0.004	0.000	0.000	0.000	0.000
107	A	131	ASP	-1	-0.858	-0.906	41.461	-0.073	-0.073	0.000	0.000	0.000	0.000
108	A	132	PHE	0	0.015	-0.002	33.060	0.003	0.003	0.000	0.000	0.000	0.000
109	A	133	LEU	0	0.034	-0.005	36.812	0.004	0.004	0.000	0.000	0.000	0.000
110	A	134	SER	0	-0.065	-0.022	39.537	0.007	0.007	0.000	0.000	0.000	0.000
111	A	135	LYS	1	0.841	0.908	39.721	0.075	0.075	0.000	0.000	0.000	0.000
112	A	136	LEU	0	-0.017	0.004	33.926	0.003	0.003	0.000	0.000	0.000	0.000
113	A	137	PRO	0	0.013	0.004	37.322	0.004	0.004	0.000	0.000	0.000	0.000
114	A	138	GLU	-1	-0.853	-0.939	39.404	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	139	MET	0	-0.072	-0.025	33.828	0.003	0.003	0.000	0.000	0.000	0.000
116	A	140	LEU	0	-0.004	0.002	33.351	0.004	0.004	0.000	0.000	0.000	0.000
117	A	141	LYS	1	0.886	0.914	35.734	0.018	0.018	0.000	0.000	0.000	0.000
118	A	142	MET	0	-0.031	0.007	32.526	0.011	0.011	0.000	0.000	0.000	0.000
119	A	143	PHE	0	0.048	0.000	30.019	0.010	0.010	0.000	0.000	0.000	0.000
120	A	144	GLU	-1	-0.752	-0.867	34.141	0.001	0.001	0.000	0.000	0.000	0.000
121	A	145	ASP	-1	-0.817	-0.891	36.683	0.003	0.003	0.000	0.000	0.000	0.000
122	A	146	ARG	1	0.767	0.860	31.180	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	147	LEU	0	0.003	0.001	30.623	0.009	0.009	0.000	0.000	0.000	0.000
124	A	148	CYS	0	-0.108	-0.037	34.765	0.003	0.003	0.000	0.000	0.000	0.000
125	A	149	HIS	0	-0.012	0.007	36.915	0.009	0.009	0.000	0.000	0.000	0.000
126	A	150	LYS	1	0.876	0.946	31.998	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	151	THR	0	-0.011	0.003	29.470	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	152	TYR	0	0.001	0.003	26.000	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	153	LEU	0	0.007	-0.003	26.789	0.002	0.002	0.000	0.000	0.000	0.000
130	A	154	ASN	0	-0.019	-0.019	26.967	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	155	GLY	0	-0.010	-0.008	28.901	0.004	0.004	0.000	0.000	0.000	0.000
132	A	156	ASP	-1	-0.884	-0.936	29.249	0.102	0.102	0.000	0.000	0.000	0.000
133	A	157	HIS	0	-0.016	-0.005	23.954	0.019	0.019	0.000	0.000	0.000	0.000
134	A	158	VAL	0	-0.020	0.004	21.339	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	159	THR	0	-0.034	-0.032	21.469	0.022	0.022	0.000	0.000	0.000	0.000
136	A	160	HIS	0	0.034	-0.014	18.566	0.010	0.010	0.000	0.000	0.000	0.000
137	A	161	PRO	0	0.025	-0.010	20.308	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	162	ASP	-1	-0.750	-0.851	23.066	0.034	0.034	0.000	0.000	0.000	0.000
139	A	163	PHE	0	0.049	0.012	18.766	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	164	MET	0	-0.039	-0.005	21.042	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	165	LEU	0	0.004	0.010	22.621	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	166	TYR	0	-0.066	-0.061	22.021	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	167	ASP	-1	-0.803	-0.906	21.443	-0.251	-0.251	0.000	0.000	0.000	0.000
144	A	168	ALA	0	-0.018	-0.010	23.544	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	169	LEU	0	-0.003	-0.010	26.812	0.002	0.002	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.800	-0.898	25.267	-0.156	-0.156	0.000	0.000	0.000	0.000
147	A	171	VAL	0	-0.028	-0.021	25.338	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	172	VAL	0	0.001	-0.008	28.001	0.000	0.000	0.000	0.000	0.000	0.000
149	A	173	LEU	0	0.005	0.010	30.284	0.005	0.005	0.000	0.000	0.000	0.000
150	A	174	TYR	0	-0.067	-0.039	26.399	0.000	0.000	0.000	0.000	0.000	0.000
151	A	175	MET	0	-0.094	-0.033	32.319	0.000	0.000	0.000	0.000	0.000	0.000
152	A	176	ASP	-1	-0.828	-0.933	34.692	-0.071	-0.071	0.000	0.000	0.000	0.000
153	A	177	PRO	0	-0.022	-0.010	35.507	0.004	0.004	0.000	0.000	0.000	0.000
154	A	178	MET	0	-0.007	0.011	36.575	0.004	0.004	0.000	0.000	0.000	0.000
155	A	179	CYS	0	-0.070	-0.014	35.276	0.006	0.006	0.000	0.000	0.000	0.000
156	A	180	LEU	0	-0.005	-0.026	32.181	0.005	0.005	0.000	0.000	0.000	0.000
157	A	181	ASP	-1	-0.878	-0.938	36.880	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	182	ALA	0	-0.071	-0.031	40.209	0.006	0.006	0.000	0.000	0.000	0.000
159	A	183	PHE	0	-0.049	-0.018	36.903	0.005	0.005	0.000	0.000	0.000	0.000
160	A	184	PRO	0	0.063	0.029	36.773	0.000	0.000	0.000	0.000	0.000	0.000
161	A	185	LYS	1	0.859	0.897	35.397	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	186	LEU	0	0.032	0.017	31.716	0.004	0.004	0.000	0.000	0.000	0.000
163	A	187	VAL	0	-0.003	0.007	32.070	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	188	CYS	0	-0.086	-0.048	33.073	0.001	0.001	0.000	0.000	0.000	0.000
165	A	189	PHE	0	-0.015	-0.004	26.276	0.008	0.008	0.000	0.000	0.000	0.000
166	A	190	LYS	1	0.848	0.920	26.541	0.099	0.099	0.000	0.000	0.000	0.000
167	A	191	LYS	1	0.939	0.967	26.960	0.023	0.023	0.000	0.000	0.000	0.000
168	A	192	ARG	1	0.871	0.941	27.765	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	193	ILE	0	0.012	0.004	22.290	0.018	0.018	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.815	-0.892	23.123	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	195	ALA	0	-0.033	-0.013	23.923	0.006	0.006	0.000	0.000	0.000	0.000
172	A	196	ILE	0	-0.028	0.010	20.283	0.025	0.025	0.000	0.000	0.000	0.000
173	A	197	PRO	0	0.018	0.005	20.921	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	198	GLN	0	-0.015	-0.019	16.218	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	199	ILE	0	-0.016	-0.003	17.160	-0.040	-0.040	0.000	0.000	0.000	0.000
176	A	200	ASP	-1	-0.789	-0.872	19.234	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	201	LYS	1	0.858	0.916	14.890	-0.365	-0.365	0.000	0.000	0.000	0.000
178	A	202	TYR	0	-0.023	-0.003	13.651	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	203	LEU	0	-0.002	0.005	16.847	-0.061	-0.061	0.000	0.000	0.000	0.000
180	A	204	LYS	1	0.795	0.892	20.031	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	205	SER	0	-0.055	-0.031	15.554	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	206	SER	0	-0.011	-0.025	15.172	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	207	LYS	1	0.844	0.914	10.325	0.181	0.181	0.000	0.000	0.000	0.000
184	A	208	TYR	0	0.012	0.021	14.184	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	209	ILE	0	0.005	0.014	14.730	0.008	0.008	0.000	0.000	0.000	0.000
186	A	210	ALA	0	0.007	-0.001	18.386	0.025	0.025	0.000	0.000	0.000	0.000
187	A	211	TRP	0	-0.046	-0.004	21.968	0.036	0.036	0.000	0.000	0.000	0.000
188	A	212	PRO	0	0.000	0.006	22.017	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	213	LEU	0	0.003	-0.001	22.556	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	214	GLN	0	-0.012	0.013	23.837	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	215	GLY	0	0.050	0.022	23.986	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	216	TRP	0	0.044	0.002	20.051	0.030	0.030	0.000	0.000	0.000	0.000
193	A	217	GLN	0	0.010	0.011	26.646	0.008	0.008	0.000	0.000	0.000	0.000
194	A	218	ALA	0	-0.057	-0.020	28.787	0.016	0.016	0.000	0.000	0.000	0.000
195	A	219	THR	0	-0.042	-0.039	30.623	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	220	PHE	0	0.000	0.008	30.404	0.007	0.007	0.000	0.000	0.000	0.000
197	A	221	GLY	0	0.044	0.006	28.665	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	222	GLY	0	0.016	0.023	27.040	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	223	GLY	0	0.017	-0.005	28.525	0.012	0.012	0.000	0.000	0.000	0.000
200	A	224	ASP	-1	-0.839	-0.927	26.254	-0.339	-0.339	0.000	0.000	0.000	0.000
201	A	225	HIS	0	-0.025	0.005	26.292	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)