FMO DATABASE

FMODB ID: 6Y3VZ

Calculation Name: 4ECC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ECC

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	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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2550492.018027
FMO2-HF: Nuclear repulsion	2465556.499197
FMO2-HF: Total energy	-84935.51883
FMO2-MP2: Total energy	-85179.41056

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.
-15.458	-8.134	1.567	-3.897	-4.994	-0.006

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 : -0.023 / q_NPA : -0.031

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	-0.004	0.005	3.873	-2.242	-1.158	-0.008	-0.457	-0.620	0.002
4	A	5	LEU	0	-0.022	-0.016	6.112	1.217	1.217	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.006	0.012	9.380	-0.097	-0.097	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.003	-0.027	12.185	0.267	0.267	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.075	0.052	15.384	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.934	0.983	16.636	0.607	0.607	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.028	-0.013	17.712	0.066	0.066	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.843	0.948	18.218	0.128	0.128	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.013	0.000	19.028	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.050	-0.054	19.897	0.032	0.032	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.022	0.018	14.391	0.038	0.038	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.084	0.071	15.814	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.020	0.000	16.827	0.039	0.039	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.007	-0.003	12.372	0.082	0.082	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.827	0.906	11.919	0.634	0.634	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.037	-0.009	13.046	0.094	0.094	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.006	0.002	14.272	0.075	0.075	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.015	-0.002	8.344	0.129	0.129	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.808	-0.884	10.537	0.362	0.362	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.041	-0.021	12.492	0.104	0.104	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.056	-0.039	12.047	0.026	0.026	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.963	-0.975	11.389	0.944	0.944	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.884	-0.909	7.228	2.757	2.757	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.820	0.903	2.585	-2.326	-0.513	0.897	-1.051	-1.659	0.013
27	A	28	TYR	0	-0.048	-0.054	2.953	0.904	1.856	0.087	-0.409	-0.630	0.001
28	A	29	GLU	-1	-0.955	-0.963	2.719	-15.301	-11.830	0.592	-1.978	-2.085	-0.022
29	A	30	GLU	-1	-0.872	-0.960	4.750	-0.622	-0.618	-0.001	-0.002	0.000	0.000
30	A	31	HIS	0	0.022	0.078	8.181	0.273	0.273	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.027	-0.029	11.034	0.198	0.198	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.007	-0.018	13.726	0.041	0.041	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.843	-0.951	17.486	-0.516	-0.516	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.869	0.934	20.460	0.296	0.296	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.925	-0.968	24.092	-0.418	-0.418	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.889	-0.928	18.804	-0.758	-0.758	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.070	-0.034	21.568	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-1.005	-0.993	21.572	-0.411	-0.411	0.000	0.000	0.000	0.000
39	A	62	GLY	0	0.027	0.007	15.008	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	63	LEU	0	-0.025	-0.033	12.999	0.035	0.035	0.000	0.000	0.000	0.000
41	A	64	GLU	-1	-0.888	-0.938	16.503	-0.192	-0.192	0.000	0.000	0.000	0.000
42	A	65	PHE	0	-0.051	-0.025	19.260	0.027	0.027	0.000	0.000	0.000	0.000
43	A	66	PRO	0	-0.013	0.000	19.135	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	67	ASN	0	0.009	-0.008	18.825	0.043	0.043	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.001	0.045	15.940	-0.099	-0.099	0.000	0.000	0.000	0.000
46	A	69	PRO	0	-0.053	-0.034	14.951	0.085	0.085	0.000	0.000	0.000	0.000
47	A	70	TYR	0	-0.021	-0.066	10.448	0.245	0.245	0.000	0.000	0.000	0.000
48	A	71	TYR	0	0.010	0.002	7.411	-0.314	-0.314	0.000	0.000	0.000	0.000
49	A	72	ILE	0	-0.013	0.002	6.716	0.457	0.457	0.000	0.000	0.000	0.000
50	A	73	ASP	-1	-0.844	-0.940	5.343	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	74	GLY	0	0.026	0.037	5.089	0.304	0.304	0.000	0.000	0.000	0.000
52	A	75	ASP	-1	-0.938	-0.984	6.850	-0.367	-0.367	0.000	0.000	0.000	0.000
53	A	76	VAL	0	-0.065	-0.007	9.353	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	77	LYS	1	0.904	0.943	9.549	0.518	0.518	0.000	0.000	0.000	0.000
55	A	78	LEU	0	-0.008	-0.002	12.430	0.104	0.104	0.000	0.000	0.000	0.000
56	A	79	THR	0	0.013	0.007	14.431	-0.132	-0.132	0.000	0.000	0.000	0.000
57	A	80	GLN	0	0.019	-0.001	17.202	0.079	0.079	0.000	0.000	0.000	0.000
58	A	81	SER	0	0.040	0.014	17.765	0.017	0.017	0.000	0.000	0.000	0.000
59	A	82	MET	0	0.041	0.023	17.877	0.013	0.013	0.000	0.000	0.000	0.000
60	A	83	ALA	0	0.006	0.004	18.238	0.051	0.051	0.000	0.000	0.000	0.000
61	A	84	ILE	0	0.005	0.014	12.659	0.058	0.058	0.000	0.000	0.000	0.000
62	A	85	ILE	0	-0.018	0.000	14.134	0.089	0.089	0.000	0.000	0.000	0.000
63	A	86	ARG	1	0.895	0.926	15.999	0.001	0.001	0.000	0.000	0.000	0.000
64	A	87	TYR	0	0.031	0.028	9.939	0.055	0.055	0.000	0.000	0.000	0.000
65	A	88	ILE	0	-0.013	-0.005	9.893	0.144	0.144	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.034	-0.001	12.775	0.137	0.137	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.921	-0.970	16.037	0.394	0.394	0.000	0.000	0.000	0.000
68	A	91	LYS	1	0.925	0.979	10.888	-0.953	-0.953	0.000	0.000	0.000	0.000
69	A	92	HIS	1	0.750	0.864	9.969	-1.095	-1.095	0.000	0.000	0.000	0.000
70	A	93	ASN	0	-0.054	-0.024	14.982	-0.080	-0.080	0.000	0.000	0.000	0.000
71	A	94	MET	0	-0.005	0.000	17.354	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	95	LEU	0	-0.044	-0.011	19.196	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	96	GLY	0	0.035	0.023	21.665	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	97	GLY	0	0.003	-0.010	24.531	0.013	0.013	0.000	0.000	0.000	0.000
75	A	98	CYS	0	-0.058	-0.020	26.542	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	99	PRO	0	0.019	-0.014	28.919	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	100	LYS	1	0.997	0.990	30.215	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	101	GLU	-1	-0.812	-0.911	27.384	0.205	0.205	0.000	0.000	0.000	0.000
79	A	102	ARG	1	0.959	0.989	24.395	-0.205	-0.205	0.000	0.000	0.000	0.000
80	A	103	ALA	0	-0.028	-0.003	26.999	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	104	GLU	-1	-0.872	-0.923	29.746	0.075	0.075	0.000	0.000	0.000	0.000
82	A	105	ILE	0	0.015	0.009	23.375	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	106	SER	0	-0.011	-0.022	26.200	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	107	MET	0	-0.030	-0.005	27.118	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	108	LEU	0	-0.007	-0.005	27.669	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	109	GLU	-1	-0.789	-0.870	23.003	0.034	0.034	0.000	0.000	0.000	0.000
87	A	110	GLY	0	0.001	0.001	26.490	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	111	ALA	0	0.030	0.019	29.217	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	112	VAL	0	-0.021	-0.011	25.855	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	113	LEU	0	-0.025	-0.025	24.364	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	114	ASP	-1	-0.904	-0.933	28.105	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	115	ILE	0	0.009	0.000	30.160	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	116	ARG	1	0.848	0.925	24.193	0.150	0.150	0.000	0.000	0.000	0.000
94	A	117	TYR	0	-0.016	-0.038	24.767	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	118	GLY	0	-0.013	0.011	29.508	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	119	VAL	0	0.020	0.016	29.695	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	120	SER	0	-0.032	-0.025	27.516	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	121	ARG	1	0.909	0.956	29.786	0.078	0.078	0.000	0.000	0.000	0.000
99	A	122	ILE	0	0.016	0.008	32.798	0.000	0.000	0.000	0.000	0.000	0.000
100	A	123	ALA	0	-0.018	0.011	30.661	0.000	0.000	0.000	0.000	0.000	0.000
101	A	124	TYR	0	0.041	0.019	26.668	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	125	SER	0	-0.040	-0.001	33.479	0.000	0.000	0.000	0.000	0.000	0.000
103	A	126	LYS	1	0.968	0.976	37.183	0.102	0.102	0.000	0.000	0.000	0.000
104	A	127	ASP	-1	-0.883	-0.948	40.170	-0.090	-0.090	0.000	0.000	0.000	0.000
105	A	128	PHE	0	0.002	0.005	35.328	0.006	0.006	0.000	0.000	0.000	0.000
106	A	129	GLU	-1	-0.870	-0.958	38.697	-0.085	-0.085	0.000	0.000	0.000	0.000
107	A	130	THR	0	-0.012	0.000	41.114	0.007	0.007	0.000	0.000	0.000	0.000
108	A	131	LEU	0	0.000	-0.007	38.997	0.003	0.003	0.000	0.000	0.000	0.000
109	A	132	LYS	1	0.922	0.972	38.001	0.082	0.082	0.000	0.000	0.000	0.000
110	A	133	VAL	0	-0.023	-0.002	39.302	0.005	0.005	0.000	0.000	0.000	0.000
111	A	134	ASP	-1	-0.885	-0.957	41.869	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	135	PHE	0	-0.047	-0.030	33.165	0.004	0.004	0.000	0.000	0.000	0.000
113	A	136	LEU	0	0.014	-0.005	36.836	0.005	0.005	0.000	0.000	0.000	0.000
114	A	137	SER	0	-0.054	-0.022	39.540	0.007	0.007	0.000	0.000	0.000	0.000
115	A	138	LYS	1	0.966	0.979	39.753	0.040	0.040	0.000	0.000	0.000	0.000
116	A	139	LEU	0	0.018	0.034	34.059	0.004	0.004	0.000	0.000	0.000	0.000
117	A	140	PRO	0	0.008	0.002	37.609	0.006	0.006	0.000	0.000	0.000	0.000
118	A	141	GLU	-1	-0.912	-0.971	39.608	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	142	MET	0	-0.049	-0.013	34.547	0.003	0.003	0.000	0.000	0.000	0.000
120	A	143	LEU	0	-0.020	-0.013	33.343	0.007	0.007	0.000	0.000	0.000	0.000
121	A	144	LYS	1	0.963	0.990	35.976	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	145	MET	0	0.038	0.023	36.181	0.006	0.006	0.000	0.000	0.000	0.000
123	A	146	PHE	0	0.004	-0.005	30.209	0.011	0.011	0.000	0.000	0.000	0.000
124	A	147	GLU	-1	-0.768	-0.898	34.246	0.040	0.040	0.000	0.000	0.000	0.000
125	A	148	ASP	-1	-0.923	-0.968	36.597	0.039	0.039	0.000	0.000	0.000	0.000
126	A	149	ARG	1	0.751	0.851	31.022	-0.082	-0.082	0.000	0.000	0.000	0.000
127	A	150	LEU	0	-0.014	-0.014	30.652	0.010	0.010	0.000	0.000	0.000	0.000
128	A	151	CYS	0	-0.124	-0.052	34.764	0.003	0.003	0.000	0.000	0.000	0.000
129	A	152	HIS	0	-0.039	-0.015	37.316	0.005	0.005	0.000	0.000	0.000	0.000
130	A	153	LYS	1	0.903	0.958	32.203	-0.106	-0.106	0.000	0.000	0.000	0.000
131	A	154	THR	0	-0.007	0.016	29.088	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	155	TYR	0	0.000	-0.012	25.768	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	156	LEU	0	0.029	0.010	26.864	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	157	ASN	0	-0.030	-0.006	26.466	-0.026	-0.026	0.000	0.000	0.000	0.000
135	A	158	GLY	0	-0.050	-0.015	28.772	0.010	0.010	0.000	0.000	0.000	0.000
136	A	159	ASP	-1	-0.884	-0.946	29.238	0.167	0.167	0.000	0.000	0.000	0.000
137	A	160	HIS	0	-0.019	-0.014	23.772	0.018	0.018	0.000	0.000	0.000	0.000
138	A	161	VAL	0	-0.005	0.009	20.454	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	162	THR	0	-0.058	-0.029	21.343	0.022	0.022	0.000	0.000	0.000	0.000
140	A	163	HIS	0	0.030	-0.031	18.676	0.012	0.012	0.000	0.000	0.000	0.000
141	A	164	PRO	0	0.031	-0.003	20.385	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	165	ASP	-1	-0.738	-0.863	22.958	0.119	0.119	0.000	0.000	0.000	0.000
143	A	166	PHE	0	0.041	0.008	18.356	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	167	MET	0	-0.036	0.006	21.283	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	168	LEU	0	0.013	0.008	22.845	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	169	TYR	0	-0.061	-0.050	22.007	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	170	ASP	-1	-0.851	-0.940	21.537	-0.156	-0.156	0.000	0.000	0.000	0.000
148	A	171	ALA	0	0.002	0.007	23.613	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	172	LEU	0	-0.037	-0.022	26.994	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	173	ASP	-1	-0.896	-0.962	24.676	-0.112	-0.112	0.000	0.000	0.000	0.000
151	A	174	VAL	0	-0.013	-0.005	25.575	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	175	VAL	0	-0.003	-0.022	28.135	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	176	LEU	0	-0.013	-0.006	30.255	0.004	0.004	0.000	0.000	0.000	0.000
154	A	177	TYR	0	-0.021	-0.010	26.822	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	178	MET	0	-0.097	-0.032	31.997	0.000	0.000	0.000	0.000	0.000	0.000
156	A	179	ASP	-1	-0.874	-0.959	34.436	-0.042	-0.042	0.000	0.000	0.000	0.000
157	A	180	PRO	0	-0.020	-0.003	35.283	0.006	0.006	0.000	0.000	0.000	0.000
158	A	181	MET	0	0.030	0.018	36.352	0.006	0.006	0.000	0.000	0.000	0.000
159	A	182	CYS	0	-0.035	0.016	35.124	0.007	0.007	0.000	0.000	0.000	0.000
160	A	183	LEU	0	-0.016	-0.034	32.111	0.006	0.006	0.000	0.000	0.000	0.000
161	A	184	ASP	-1	-0.902	-0.941	36.782	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	185	ALA	0	-0.079	-0.034	40.046	0.005	0.005	0.000	0.000	0.000	0.000
163	A	186	PHE	0	-0.057	-0.032	36.927	0.004	0.004	0.000	0.000	0.000	0.000
164	A	187	PRO	0	0.054	0.023	36.640	0.002	0.002	0.000	0.000	0.000	0.000
165	A	188	LYS	1	0.911	0.940	35.548	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	189	LEU	0	0.044	0.030	31.891	0.008	0.008	0.000	0.000	0.000	0.000
167	A	190	VAL	0	0.004	0.016	31.660	0.002	0.002	0.000	0.000	0.000	0.000
168	A	191	CYS	0	-0.068	-0.042	31.873	0.007	0.007	0.000	0.000	0.000	0.000
169	A	192	PHE	0	-0.016	0.000	25.991	0.011	0.011	0.000	0.000	0.000	0.000
170	A	193	LYS	1	0.932	0.967	27.049	0.028	0.028	0.000	0.000	0.000	0.000
171	A	194	LYS	1	0.925	0.963	26.842	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	195	ARG	1	0.916	0.967	27.246	-0.098	-0.098	0.000	0.000	0.000	0.000
173	A	196	ILE	0	-0.018	-0.007	21.978	0.021	0.021	0.000	0.000	0.000	0.000
174	A	197	GLU	-1	-0.835	-0.914	22.699	0.023	0.023	0.000	0.000	0.000	0.000
175	A	198	ALA	0	-0.028	-0.004	23.559	0.004	0.004	0.000	0.000	0.000	0.000
176	A	199	ILE	0	-0.046	-0.005	19.748	0.024	0.024	0.000	0.000	0.000	0.000
177	A	200	PRO	0	0.030	0.015	20.378	-0.013	-0.013	0.000	0.000	0.000	0.000
178	A	201	GLN	0	0.023	0.004	15.413	-0.100	-0.100	0.000	0.000	0.000	0.000
179	A	202	ILE	0	-0.015	-0.005	16.432	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	203	ASP	-1	-0.869	-0.936	18.471	0.058	0.058	0.000	0.000	0.000	0.000
181	A	204	LYS	1	0.943	0.970	14.383	-0.430	-0.430	0.000	0.000	0.000	0.000
182	A	205	TYR	0	-0.006	0.002	12.523	-0.020	-0.020	0.000	0.000	0.000	0.000
183	A	206	LEU	0	0.006	0.010	16.120	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	207	LYS	1	0.873	0.950	19.342	-0.080	-0.080	0.000	0.000	0.000	0.000
185	A	208	SER	0	-0.104	-0.051	15.096	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	209	SER	0	-0.011	-0.027	14.888	-0.015	-0.015	0.000	0.000	0.000	0.000
187	A	210	LYS	1	0.928	0.960	8.360	0.104	0.104	0.000	0.000	0.000	0.000
188	A	211	TYR	0	0.010	0.035	13.752	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	212	ILE	0	0.025	0.019	15.703	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	213	ALA	0	-0.004	-0.021	18.311	0.032	0.032	0.000	0.000	0.000	0.000
191	A	214	TRP	0	-0.029	0.006	21.922	0.035	0.035	0.000	0.000	0.000	0.000
192	A	215	PRO	0	0.024	0.022	22.254	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	216	LEU	0	-0.023	-0.022	22.839	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	217	GLN	0	-0.027	-0.007	23.950	0.002	0.002	0.000	0.000	0.000	0.000
195	A	218	GLY	0	0.063	0.021	24.569	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	219	TRP	0	0.067	0.014	20.763	0.044	0.044	0.000	0.000	0.000	0.000
197	A	220	GLN	0	-0.004	-0.003	27.163	0.013	0.013	0.000	0.000	0.000	0.000
198	A	221	ALA	0	-0.058	-0.015	29.229	0.016	0.016	0.000	0.000	0.000	0.000
199	A	222	THR	0	-0.014	-0.007	31.033	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	223	PHE	0	0.004	-0.001	30.380	0.006	0.006	0.000	0.000	0.000	0.000
201	A	224	GLY	0	0.032	0.000	28.920	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	225	GLY	0	0.017	0.030	27.440	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	226	GLY	0	0.014	-0.005	29.057	0.012	0.012	0.000	0.000	0.000	0.000
204	A	227	ASP	-1	-0.886	-0.967	26.670	-0.295	-0.295	0.000	0.000	0.000	0.000
205	A	228	HIS	0	-0.074	-0.046	26.567	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	229	PRO	0	0.001	0.028	27.838	0.007	0.007	0.000	0.000	0.000	0.000

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