FMO DATABASE

FMODB ID: QY9YY

Calculation Name: 4IBN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IBN

Chain ID: A

ChEMBL ID:

UniProt ID: E0X765

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2327028.802659
FMO2-HF: Nuclear repulsion	2247506.727147
FMO2-HF: Total energy	-79522.075512
FMO2-MP2: Total energy	-79756.771113

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:10:SER)

Summations of interaction energy for fragment #1(A:10: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.
-2.131	0.299	0.014	-1.414	-1.029	0.003

Interaction energy analysis for fragmet #1(A:10: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 : 0.006

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	12	ILE	0	-0.008	-0.005	3.496	-3.374	-0.944	0.014	-1.414	-1.029	0.003
4	A	13	PRO	0	-0.021	-0.027	6.194	0.669	0.669	0.000	0.000	0.000	0.000
5	A	14	THR	0	0.048	0.043	8.032	0.170	0.170	0.000	0.000	0.000	0.000
6	A	15	PRO	0	-0.023	-0.005	10.434	0.029	0.029	0.000	0.000	0.000	0.000
7	A	16	LEU	0	-0.030	-0.007	12.318	0.054	0.054	0.000	0.000	0.000	0.000
8	A	17	VAL	0	-0.022	-0.013	13.966	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	18	ALA	0	0.005	0.017	17.191	0.041	0.041	0.000	0.000	0.000	0.000
10	A	19	VAL	0	-0.008	-0.006	19.935	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	20	TYR	0	-0.027	-0.027	22.549	0.026	0.026	0.000	0.000	0.000	0.000
12	A	21	ALA	0	0.014	0.008	25.922	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.779	-0.879	27.843	0.048	0.048	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.814	-0.866	31.397	0.049	0.049	0.000	0.000	0.000	0.000
15	A	24	SER	0	0.008	0.008	34.302	0.001	0.001	0.000	0.000	0.000	0.000
16	A	25	CYS	0	0.007	0.006	38.124	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.040	-0.011	41.339	0.001	0.001	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.025	0.001	44.663	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	28	ASN	0	-0.038	-0.019	47.481	0.001	0.001	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.035	0.033	49.081	0.000	0.000	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.808	0.883	48.150	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.774	-0.905	40.743	0.032	0.032	0.000	0.000	0.000	0.000
23	A	32	GLY	0	-0.042	-0.016	43.343	0.000	0.000	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.828	-0.904	44.344	0.013	0.013	0.000	0.000	0.000	0.000
25	A	34	ASN	0	-0.032	-0.012	44.256	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	35	PRO	0	0.053	0.044	43.620	0.001	0.001	0.000	0.000	0.000	0.000
27	A	36	GLY	0	0.009	-0.025	40.014	0.003	0.003	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.000	-0.011	37.149	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.033	-0.010	31.680	0.006	0.006	0.000	0.000	0.000	0.000
30	A	39	GLY	0	0.014	0.002	32.293	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	40	VAL	0	-0.031	-0.022	25.751	0.009	0.009	0.000	0.000	0.000	0.000
32	A	41	LEU	0	0.009	0.025	26.698	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	42	VAL	0	-0.023	-0.019	21.632	0.012	0.012	0.000	0.000	0.000	0.000
34	A	43	GLU	-1	-0.759	-0.859	22.559	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	44	TYR	0	0.010	-0.019	16.995	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.034	0.039	19.220	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.966	0.983	18.627	0.164	0.164	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.006	-0.003	15.282	0.009	0.009	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.012	-0.005	17.370	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	49	GLY	0	-0.036	-0.010	19.581	0.011	0.011	0.000	0.000	0.000	0.000
41	A	50	ALA	0	-0.005	-0.009	22.585	0.003	0.003	0.000	0.000	0.000	0.000
42	A	51	GLY	0	0.021	0.016	23.190	0.011	0.011	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.949	-0.976	24.240	-0.089	-0.089	0.000	0.000	0.000	0.000
44	A	53	ILE	0	-0.057	-0.025	22.857	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.015	-0.003	23.811	0.003	0.003	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.824	0.891	24.572	0.038	0.038	0.000	0.000	0.000	0.000
47	A	56	ARG	1	0.767	0.872	25.556	0.081	0.081	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.660	-0.777	27.084	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.033	-0.027	26.761	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	59	TRP	0	0.008	-0.001	29.973	0.008	0.008	0.000	0.000	0.000	0.000
51	A	60	VAL	0	-0.048	-0.020	32.497	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	61	SER	0	-0.003	-0.013	34.954	0.006	0.006	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.753	-0.830	36.894	0.008	0.008	0.000	0.000	0.000	0.000
54	A	63	PRO	0	0.051	0.039	40.463	0.002	0.002	0.000	0.000	0.000	0.000
55	A	64	ALA	0	-0.016	-0.006	43.464	0.001	0.001	0.000	0.000	0.000	0.000
56	A	65	THR	0	-0.040	-0.041	38.784	0.002	0.002	0.000	0.000	0.000	0.000
57	A	66	THR	0	-0.022	-0.010	38.434	0.002	0.002	0.000	0.000	0.000	0.000
58	A	67	ASN	0	0.044	0.003	37.155	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	68	ASN	0	-0.003	-0.007	34.220	0.000	0.000	0.000	0.000	0.000	0.000
60	A	69	ARG	1	0.812	0.886	33.337	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	70	MET	0	-0.002	0.026	33.225	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	71	ALA	0	0.033	0.025	31.120	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	72	LEU	0	-0.027	-0.007	28.023	0.003	0.003	0.000	0.000	0.000	0.000
64	A	73	ARG	1	0.825	0.886	28.282	0.003	0.003	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.031	-0.017	28.387	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	75	VAL	0	-0.007	0.000	22.977	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	76	ILE	0	-0.028	-0.014	24.547	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.742	-0.868	25.580	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	78	ALA	0	0.006	0.014	23.924	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	79	PHE	0	-0.009	-0.022	17.550	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	80	ARG	1	0.819	0.893	21.399	0.003	0.003	0.000	0.000	0.000	0.000
72	A	81	ALA	0	-0.019	-0.003	23.639	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	82	ILE	0	-0.015	-0.005	18.001	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	83	GLY	0	0.026	0.016	19.306	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	84	HIS	0	-0.014	-0.001	20.379	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	85	LYS	1	0.855	0.922	19.447	0.187	0.187	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.002	0.014	19.039	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	87	THR	0	-0.043	-0.028	13.389	-0.119	-0.119	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.804	0.879	8.149	0.573	0.573	0.000	0.000	0.000	0.000
80	A	89	PHE	0	0.024	-0.006	13.000	-0.082	-0.082	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.867	0.939	7.818	0.190	0.190	0.000	0.000	0.000	0.000
82	A	91	VAL	0	0.023	0.001	12.382	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.019	0.018	15.860	0.057	0.057	0.000	0.000	0.000	0.000
84	A	93	PHE	0	0.014	-0.015	17.913	-0.034	-0.034	0.000	0.000	0.000	0.000
85	A	94	THR	0	0.009	0.013	21.090	0.025	0.025	0.000	0.000	0.000	0.000
86	A	95	THR	0	-0.022	-0.013	24.053	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	96	ASH	0	0.032	-0.023	27.354	0.011	0.011	0.000	0.000	0.000	0.000
88	A	97	SER	0	-0.008	-0.023	29.153	0.008	0.008	0.000	0.000	0.000	0.000
89	A	98	ARG	1	0.808	0.869	27.543	-0.131	-0.131	0.000	0.000	0.000	0.000
90	A	99	TYR	0	-0.028	-0.016	28.883	0.014	0.014	0.000	0.000	0.000	0.000
91	A	100	ILE	0	0.045	0.020	24.744	0.007	0.007	0.000	0.000	0.000	0.000
92	A	101	VAL	0	0.029	0.020	23.575	0.015	0.015	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.819	-0.874	24.298	0.178	0.178	0.000	0.000	0.000	0.000
94	A	103	GLY	0	0.026	0.007	26.242	0.010	0.010	0.000	0.000	0.000	0.000
95	A	104	MET	0	-0.024	-0.014	21.260	0.010	0.010	0.000	0.000	0.000	0.000
96	A	105	THR	0	-0.064	-0.047	20.406	0.028	0.028	0.000	0.000	0.000	0.000
97	A	106	ARG	1	0.904	0.962	22.178	-0.200	-0.200	0.000	0.000	0.000	0.000
98	A	107	TRP	0	0.046	0.041	24.856	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	108	VAL	0	-0.012	-0.006	22.195	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	109	HIS	0	-0.025	-0.001	18.736	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	110	ASP	-1	-0.853	-0.926	23.796	0.172	0.172	0.000	0.000	0.000	0.000
102	A	111	TRP	0	-0.083	-0.072	27.503	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	112	ALA	0	-0.021	0.005	24.357	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	113	GLN	0	-0.001	0.008	26.048	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	114	ARG	1	0.810	0.907	27.310	-0.101	-0.101	0.000	0.000	0.000	0.000
106	A	115	GLY	0	-0.012	-0.022	29.128	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	116	TRP	0	0.006	-0.018	24.434	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.903	0.967	30.626	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.958	0.971	34.327	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.923	0.968	36.562	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	120	SER	0	-0.017	-0.029	38.887	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	121	GLY	0	0.020	0.005	42.484	0.002	0.002	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.017	0.010	38.959	0.000	0.000	0.000	0.000	0.000	0.000
114	A	123	ILE	0	0.019	0.000	38.994	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.746	-0.866	34.130	0.079	0.079	0.000	0.000	0.000	0.000
116	A	125	ASN	0	0.040	0.022	33.280	0.008	0.008	0.000	0.000	0.000	0.000
117	A	126	LEU	0	0.035	0.016	31.116	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	127	ALA	0	0.016	0.020	30.336	0.002	0.002	0.000	0.000	0.000	0.000
119	A	128	LEU	0	0.056	0.033	30.125	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	129	TRP	0	0.005	0.005	25.813	0.004	0.004	0.000	0.000	0.000	0.000
121	A	130	GLN	0	-0.034	-0.019	26.005	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.868	-0.933	25.339	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.008	-0.002	25.137	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	133	VAL	0	-0.020	-0.014	20.582	0.004	0.004	0.000	0.000	0.000	0.000
125	A	134	GLN	0	-0.022	-0.016	20.588	0.000	0.000	0.000	0.000	0.000	0.000
126	A	135	ALA	0	-0.029	-0.006	21.304	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.003	0.003	17.255	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	137	ASN	0	-0.053	-0.023	16.556	-0.033	-0.033	0.000	0.000	0.000	0.000
129	A	138	GLY	0	0.012	0.000	13.212	0.043	0.043	0.000	0.000	0.000	0.000
130	A	139	HIS	0	-0.008	0.003	12.254	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.013	0.008	10.272	0.065	0.065	0.000	0.000	0.000	0.000
132	A	141	VAL	0	0.032	0.000	12.389	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.786	-0.851	15.291	0.322	0.322	0.000	0.000	0.000	0.000
134	A	143	TRP	0	0.000	-0.010	16.853	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	144	ARG	1	0.837	0.895	18.082	-0.147	-0.147	0.000	0.000	0.000	0.000
136	A	145	TRP	0	-0.039	-0.029	22.674	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.009	-0.004	26.440	0.003	0.003	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.910	0.956	29.136	-0.071	-0.071	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.115	0.057	32.942	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	149	HIS	0	-0.054	-0.027	34.395	0.002	0.002	0.000	0.000	0.000	0.000
141	A	150	ALA	0	-0.068	-0.036	34.798	0.002	0.002	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.003	0.005	35.854	0.002	0.002	0.000	0.000	0.000	0.000
143	A	152	HIS	0	-0.056	-0.025	26.716	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	153	ALA	0	0.061	0.023	31.570	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	154	GLN	0	0.028	0.001	26.044	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	ASN	0	-0.058	-0.037	29.349	0.000	0.000	0.000	0.000	0.000	0.000
147	A	156	GLU	-1	-0.763	-0.904	30.616	0.028	0.028	0.000	0.000	0.000	0.000
148	A	157	TYR	0	-0.057	-0.047	31.137	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.013	0.006	29.874	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	159	ASN	0	-0.038	-0.033	31.973	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	160	HIS	0	0.040	0.016	35.165	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.035	0.004	31.713	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	162	ALA	0	0.008	0.011	34.352	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	163	VAL	0	0.001	-0.002	36.018	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	164	THR	0	-0.034	-0.033	38.386	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	165	ALA	0	-0.046	-0.015	36.648	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	166	ALA	0	-0.012	-0.008	38.789	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	167	GLY	0	-0.009	-0.006	41.009	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	GLY	0	-0.022	-0.008	42.696	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	169	GLN	0	-0.077	-0.054	41.924	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	170	THR	0	0.008	0.022	39.613	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	171	GLN	0	0.004	0.003	35.929	0.006	0.006	0.000	0.000	0.000	0.000
163	A	172	SER	0	0.013	0.007	31.522	0.000	0.000	0.000	0.000	0.000	0.000
164	A	173	GLY	0	-0.026	-0.006	33.531	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	174	GLY	0	-0.007	-0.019	29.380	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.020	0.005	23.741	0.007	0.007	0.000	0.000	0.000	0.000
167	A	176	VAL	0	-0.032	-0.007	28.221	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	177	ASP	-1	-0.862	-0.943	30.115	-0.077	-0.077	0.000	0.000	0.000	0.000
169	A	178	SER	0	-0.061	-0.053	29.880	0.007	0.007	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.059	0.031	31.936	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	180	TYR	0	-0.056	-0.030	31.442	0.008	0.008	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.782	-0.897	31.325	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	182	GLU	-1	-0.883	-0.943	34.883	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	183	TRP	0	-0.042	-0.024	34.464	0.004	0.004	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.023	-0.014	34.929	0.005	0.005	0.000	0.000	0.000	0.000
176	A	185	ALA	0	0.009	0.014	37.081	0.003	0.003	0.000	0.000	0.000	0.000
177	A	186	ARG	1	0.836	0.946	40.137	0.006	0.006	0.000	0.000	0.000	0.000
178	A	187	VAL	0	0.065	0.016	42.225	0.003	0.003	0.000	0.000	0.000	0.000
179	A	188	SER	0	0.004	-0.002	42.224	0.001	0.001	0.000	0.000	0.000	0.000
180	A	189	THR	0	-0.029	-0.021	37.441	0.004	0.004	0.000	0.000	0.000	0.000
181	A	190	ALA	0	0.056	0.031	40.034	0.003	0.003	0.000	0.000	0.000	0.000
182	A	191	ALA	0	-0.052	-0.024	41.613	0.003	0.003	0.000	0.000	0.000	0.000
183	A	192	SER	0	-0.012	-0.010	39.846	0.003	0.003	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.842	0.929	39.989	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	194	MET	0	-0.033	0.013	35.110	0.003	0.003	0.000	0.000	0.000	0.000
186	A	195	ARG	1	0.916	0.955	31.701	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	196	LEU	0	0.004	0.014	28.021	0.002	0.002	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.813	-0.892	23.128	0.091	0.091	0.000	0.000	0.000	0.000
189	A	198	PRO	0	-0.001	-0.012	23.424	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	199	PHE	0	0.021	0.014	16.950	0.013	0.013	0.000	0.000	0.000	0.000
191	A	200	PRO	0	-0.013	0.005	16.676	0.002	0.002	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.847	-0.927	15.716	0.003	0.003	0.000	0.000	0.000	0.000
193	A	202	ALA	0	-0.030	-0.038	10.354	0.041	0.041	0.000	0.000	0.000	0.000
194	A	203	ALA	0	0.012	0.007	11.164	0.074	0.074	0.000	0.000	0.000	0.000
195	A	204	ALA	0	0.001	0.004	13.097	0.074	0.074	0.000	0.000	0.000	0.000
196	A	205	PHE	0	-0.021	0.001	9.560	0.052	0.052	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.812	0.887	11.942	-0.335	-0.335	0.000	0.000	0.000	0.000
198	A	207	PRO	0	-0.024	-0.001	10.158	-0.058	-0.058	0.000	0.000	0.000	0.000
199	A	208	SER	0	0.010	-0.005	13.362	0.052	0.052	0.000	0.000	0.000	0.000
200	A	209	PRO	0	-0.015	-0.011	13.407	0.071	0.071	0.000	0.000	0.000	0.000
201	A	210	ALA	0	0.006	0.001	12.461	-0.078	-0.078	0.000	0.000	0.000	0.000
202	A	211	LEU	0	0.027	0.015	14.381	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	212	PRO	0	-0.026	-0.002	17.699	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	213	VAL	0	0.025	-0.003	18.044	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	214	VAL	0	0.003	0.015	20.586	0.004	0.004	0.000	0.000	0.000	0.000
206	A	215	ALA	0	-0.003	0.004	24.296	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	216	ALA	0	0.022	-0.005	26.862	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	217	GLY	0	0.003	0.002	28.838	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	218	ARG	1	0.920	0.973	30.587	-0.042	-0.042	0.000	0.000	0.000	0.000
210	A	219	PRO	0	0.014	0.019	33.282	0.000	0.000	0.000	0.000	0.000	0.000
211	A	220	SER	0	0.045	0.028	35.323	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:10:SER)