FMO DATABASE

FMODB ID: Z6M6N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2325366.145574
FMO2-HF: Nuclear repulsion	2245846.57721
FMO2-HF: Total energy	-79519.568364
FMO2-MP2: Total energy	-79752.842331

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.
-1.572	0.678	-0.027	-1.142	-1.08	0.005

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 : 0.016 / q_NPA : -0.004

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	-0.001	0.010	3.750	-2.331	-0.081	-0.027	-1.142	-1.080	0.005
4	A	13	PRO	0	-0.005	-0.015	6.506	0.633	0.633	0.000	0.000	0.000	0.000
5	A	14	THR	0	0.029	0.041	8.741	0.049	0.049	0.000	0.000	0.000	0.000
6	A	15	PRO	0	-0.012	-0.005	11.184	0.031	0.031	0.000	0.000	0.000	0.000
7	A	16	LEU	0	0.007	0.006	13.316	0.060	0.060	0.000	0.000	0.000	0.000
8	A	17	VAL	0	-0.022	-0.011	14.862	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	18	ALA	0	0.004	0.010	18.051	0.036	0.036	0.000	0.000	0.000	0.000
10	A	19	VAL	0	-0.003	-0.006	20.620	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	20	TYR	0	0.000	0.002	23.093	0.020	0.020	0.000	0.000	0.000	0.000
12	A	21	ALA	0	-0.008	-0.010	26.391	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.817	-0.883	28.409	0.059	0.059	0.000	0.000	0.000	0.000
14	A	23	GLU	-1	-0.902	-0.959	31.904	0.060	0.060	0.000	0.000	0.000	0.000
15	A	24	SER	0	0.060	0.025	34.621	0.002	0.002	0.000	0.000	0.000	0.000
16	A	25	CYS	0	-0.045	-0.013	38.331	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	26	LEU	0	-0.028	-0.009	41.474	0.001	0.001	0.000	0.000	0.000	0.000
18	A	27	GLY	0	0.034	0.017	44.840	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	28	ASN	0	-0.050	-0.033	47.498	0.001	0.001	0.000	0.000	0.000	0.000
20	A	29	GLY	0	0.050	0.039	49.030	0.000	0.000	0.000	0.000	0.000	0.000
21	A	30	ARG	1	0.911	0.955	48.303	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.880	-0.971	41.034	0.044	0.044	0.000	0.000	0.000	0.000
23	A	32	GLY	0	-0.032	-0.023	43.153	0.000	0.000	0.000	0.000	0.000	0.000
24	A	33	GLU	-1	-0.941	-0.969	44.171	0.019	0.019	0.000	0.000	0.000	0.000
25	A	34	ASN	0	-0.042	-0.003	44.468	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	35	PRO	0	0.035	0.033	43.724	0.001	0.001	0.000	0.000	0.000	0.000
27	A	36	GLY	0	0.008	-0.019	39.968	0.003	0.003	0.000	0.000	0.000	0.000
28	A	37	GLY	0	-0.011	-0.017	37.467	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.023	-0.008	31.859	0.005	0.005	0.000	0.000	0.000	0.000
30	A	39	GLY	0	0.021	0.004	32.514	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	40	VAL	0	-0.036	-0.012	26.098	0.009	0.009	0.000	0.000	0.000	0.000
32	A	41	LEU	0	0.032	0.024	27.329	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	42	VAL	0	-0.045	-0.032	22.302	0.011	0.011	0.000	0.000	0.000	0.000
34	A	43	GLU	-1	-0.782	-0.894	23.168	0.014	0.014	0.000	0.000	0.000	0.000
35	A	44	TYR	0	0.000	-0.025	17.668	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	45	ALA	0	0.050	0.033	20.057	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	46	ARG	1	0.941	0.974	19.323	0.113	0.113	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.037	0.009	15.795	0.009	0.009	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.019	-0.007	17.920	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	49	GLY	0	-0.047	-0.019	19.903	0.003	0.003	0.000	0.000	0.000	0.000
41	A	50	ALA	0	0.020	0.000	22.902	0.004	0.004	0.000	0.000	0.000	0.000
42	A	51	GLY	0	-0.005	0.003	23.606	0.008	0.008	0.000	0.000	0.000	0.000
43	A	52	ASP	-1	-0.922	-0.951	24.646	-0.040	-0.040	0.000	0.000	0.000	0.000
44	A	53	ILE	0	-0.083	-0.034	23.796	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	54	VAL	0	-0.017	-0.005	24.815	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.841	0.909	25.428	0.004	0.004	0.000	0.000	0.000	0.000
47	A	56	ARG	1	0.881	0.937	26.509	0.049	0.049	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.642	-0.774	28.113	0.005	0.005	0.000	0.000	0.000	0.000
49	A	58	VAL	0	-0.031	-0.026	27.191	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	59	TRP	0	0.011	-0.005	30.481	0.008	0.008	0.000	0.000	0.000	0.000
51	A	60	VAL	0	-0.032	-0.022	32.657	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	61	SER	0	0.021	0.003	35.139	0.004	0.004	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.783	-0.848	36.655	0.021	0.021	0.000	0.000	0.000	0.000
54	A	63	PRO	0	0.073	0.037	40.269	0.002	0.002	0.000	0.000	0.000	0.000
55	A	64	ALA	0	-0.019	0.004	43.036	0.000	0.000	0.000	0.000	0.000	0.000
56	A	65	THR	0	-0.040	-0.026	38.419	0.002	0.002	0.000	0.000	0.000	0.000
57	A	66	THR	0	0.026	0.007	38.358	0.001	0.001	0.000	0.000	0.000	0.000
58	A	67	ASN	0	0.071	0.024	36.891	0.000	0.000	0.000	0.000	0.000	0.000
59	A	68	ASN	0	0.017	0.005	34.277	0.003	0.003	0.000	0.000	0.000	0.000
60	A	69	ARG	1	0.822	0.895	33.244	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	70	MET	0	-0.001	0.019	33.176	0.000	0.000	0.000	0.000	0.000	0.000
62	A	71	ALA	0	0.048	0.036	30.889	0.000	0.000	0.000	0.000	0.000	0.000
63	A	72	LEU	0	-0.015	-0.013	27.886	0.004	0.004	0.000	0.000	0.000	0.000
64	A	73	ARG	1	0.851	0.911	28.453	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.002	0.009	28.804	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	75	VAL	0	0.002	-0.003	23.308	0.000	0.000	0.000	0.000	0.000	0.000
67	A	76	ILE	0	-0.034	-0.020	24.654	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.882	-0.961	25.626	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	78	ALA	0	-0.028	0.006	23.814	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	79	PHE	0	0.010	-0.021	17.864	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	80	ARG	1	0.908	0.958	21.515	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	81	ALA	0	0.004	0.014	23.882	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	82	ILE	0	-0.030	-0.020	18.386	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	83	GLY	0	-0.014	0.005	19.201	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	84	HIS	0	-0.018	-0.007	20.287	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	85	LYS	1	0.892	0.944	19.720	0.130	0.130	0.000	0.000	0.000	0.000
77	A	86	GLY	0	0.004	0.010	18.584	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	87	THR	0	-0.024	-0.020	13.806	-0.104	-0.104	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.831	0.925	7.733	0.439	0.439	0.000	0.000	0.000	0.000
80	A	89	PHE	0	0.040	0.010	13.371	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.852	0.920	8.725	-0.113	-0.113	0.000	0.000	0.000	0.000
82	A	91	VAL	0	0.013	-0.001	12.948	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.032	0.023	16.390	0.050	0.050	0.000	0.000	0.000	0.000
84	A	93	PHE	0	-0.004	-0.006	18.304	-0.031	-0.031	0.000	0.000	0.000	0.000
85	A	94	THR	0	0.021	0.008	21.397	0.022	0.022	0.000	0.000	0.000	0.000
86	A	95	THR	0	0.016	0.016	24.456	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	96	ASH	0	0.047	0.006	27.667	0.011	0.011	0.000	0.000	0.000	0.000
88	A	97	SER	0	0.040	0.024	29.692	0.004	0.004	0.000	0.000	0.000	0.000
89	A	98	ARG	1	0.823	0.879	27.603	-0.138	-0.138	0.000	0.000	0.000	0.000
90	A	99	TYR	0	-0.007	0.007	29.184	0.011	0.011	0.000	0.000	0.000	0.000
91	A	100	ILE	0	0.035	0.006	25.060	0.007	0.007	0.000	0.000	0.000	0.000
92	A	101	VAL	0	0.026	0.019	23.762	0.014	0.014	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.794	-0.872	24.367	0.180	0.180	0.000	0.000	0.000	0.000
94	A	103	GLY	0	0.004	-0.001	26.051	0.009	0.009	0.000	0.000	0.000	0.000
95	A	104	MET	0	-0.033	-0.022	21.290	0.009	0.009	0.000	0.000	0.000	0.000
96	A	105	THR	0	-0.062	-0.035	20.346	0.025	0.025	0.000	0.000	0.000	0.000
97	A	106	ARG	1	0.898	0.946	22.006	-0.195	-0.195	0.000	0.000	0.000	0.000
98	A	107	TRP	0	0.057	0.036	24.548	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	108	VAL	0	0.002	0.006	22.171	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	109	HIS	0	-0.015	-0.006	18.533	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	110	ASP	-1	-0.851	-0.914	23.687	0.164	0.164	0.000	0.000	0.000	0.000
102	A	111	TRP	0	-0.071	-0.052	27.338	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	112	ALA	0	-0.017	-0.009	24.125	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	113	GLN	0	0.020	0.029	26.026	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	114	ARG	1	0.785	0.891	27.060	-0.099	-0.099	0.000	0.000	0.000	0.000
106	A	115	GLY	0	-0.011	-0.019	28.906	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	116	TRP	0	0.005	-0.001	24.524	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.908	0.964	30.379	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	118	ARG	1	1.006	0.987	34.063	-0.039	-0.039	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.923	0.981	36.300	-0.066	-0.066	0.000	0.000	0.000	0.000
111	A	120	SER	0	-0.016	-0.035	38.703	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	121	GLY	0	0.007	-0.001	42.247	0.002	0.002	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.020	0.015	38.574	0.000	0.000	0.000	0.000	0.000	0.000
114	A	123	ILE	0	0.027	-0.002	38.448	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	124	GLU	-1	-0.795	-0.915	33.752	0.078	0.078	0.000	0.000	0.000	0.000
116	A	125	ASN	0	0.013	0.012	32.914	0.007	0.007	0.000	0.000	0.000	0.000
117	A	126	LEU	0	0.033	0.014	30.945	0.000	0.000	0.000	0.000	0.000	0.000
118	A	127	ALA	0	0.023	0.011	30.287	0.003	0.003	0.000	0.000	0.000	0.000
119	A	128	LEU	0	0.046	0.020	30.004	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	129	TRP	0	0.010	0.016	25.539	0.004	0.004	0.000	0.000	0.000	0.000
121	A	130	GLN	0	-0.038	-0.019	25.864	0.001	0.001	0.000	0.000	0.000	0.000
122	A	131	GLU	-1	-0.893	-0.951	25.065	0.017	0.017	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.000	-0.011	24.808	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	133	VAL	0	-0.029	-0.013	20.352	0.007	0.007	0.000	0.000	0.000	0.000
125	A	134	GLN	0	-0.021	-0.016	20.248	0.003	0.003	0.000	0.000	0.000	0.000
126	A	135	ALA	0	-0.025	0.000	20.436	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	136	VAL	0	0.020	0.007	17.128	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	137	ASN	0	-0.063	-0.043	15.666	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	138	GLY	0	0.013	0.012	13.047	0.033	0.033	0.000	0.000	0.000	0.000
130	A	139	HIS	0	-0.020	0.012	11.924	0.032	0.032	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.006	0.011	10.503	0.060	0.060	0.000	0.000	0.000	0.000
132	A	141	VAL	0	0.015	-0.007	12.558	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	142	GLU	-1	-0.807	-0.872	15.518	0.370	0.370	0.000	0.000	0.000	0.000
134	A	143	TRP	0	0.002	-0.005	16.913	-0.058	-0.058	0.000	0.000	0.000	0.000
135	A	144	ARG	1	0.879	0.934	18.345	-0.191	-0.191	0.000	0.000	0.000	0.000
136	A	145	TRP	0	-0.008	-0.007	23.101	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.014	-0.004	26.901	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.910	0.951	29.540	-0.082	-0.082	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.076	0.031	33.265	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	149	HIS	0	0.003	0.014	34.928	0.001	0.001	0.000	0.000	0.000	0.000
141	A	150	ALA	0	-0.045	-0.035	34.944	0.000	0.000	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.016	0.018	36.236	0.002	0.002	0.000	0.000	0.000	0.000
143	A	152	HIS	0	-0.090	-0.039	27.070	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	153	ALA	0	0.066	0.013	32.130	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	154	GLN	0	0.028	0.000	27.029	0.000	0.000	0.000	0.000	0.000	0.000
146	A	155	ASN	0	-0.025	-0.013	30.257	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	156	GLU	-1	-0.818	-0.924	31.323	0.038	0.038	0.000	0.000	0.000	0.000
148	A	157	TYR	0	-0.072	-0.042	31.893	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.011	0.004	30.601	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	159	ASN	0	-0.034	-0.039	32.692	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	160	HIS	0	0.012	0.008	35.657	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	161	LEU	0	-0.054	-0.025	32.197	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	162	ALA	0	-0.011	0.004	34.842	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	163	VAL	0	0.009	0.002	36.439	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	164	THR	0	-0.029	-0.014	39.026	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	165	ALA	0	-0.032	-0.012	37.157	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	166	ALA	0	-0.006	-0.009	39.240	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	167	GLY	0	-0.030	-0.010	41.370	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	168	GLY	0	-0.019	-0.008	43.076	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	169	GLN	0	-0.081	-0.045	42.071	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	170	THR	0	0.016	0.030	40.086	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	171	GLN	0	-0.031	-0.033	35.727	0.006	0.006	0.000	0.000	0.000	0.000
163	A	172	SER	0	0.019	0.018	31.969	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	173	GLY	0	-0.032	-0.002	33.476	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	174	GLY	0	-0.001	-0.014	29.506	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.034	-0.008	24.433	0.004	0.004	0.000	0.000	0.000	0.000
167	A	176	VAL	0	-0.003	0.004	28.850	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	177	ASP	-1	-0.947	-0.990	31.015	-0.038	-0.038	0.000	0.000	0.000	0.000
169	A	178	SER	0	-0.056	-0.041	30.532	0.005	0.005	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.056	0.032	32.577	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	180	TYR	0	-0.046	-0.024	31.977	0.005	0.005	0.000	0.000	0.000	0.000
172	A	181	GLU	-1	-0.812	-0.933	31.446	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	182	GLU	-1	-0.899	-0.942	35.437	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	183	TRP	0	-0.036	-0.022	35.155	0.002	0.002	0.000	0.000	0.000	0.000
175	A	184	ALA	0	-0.032	-0.019	35.541	0.003	0.003	0.000	0.000	0.000	0.000
176	A	185	ALA	0	0.015	0.015	37.633	0.002	0.002	0.000	0.000	0.000	0.000
177	A	186	ARG	1	0.883	0.967	40.714	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	187	VAL	0	0.052	0.008	43.067	0.002	0.002	0.000	0.000	0.000	0.000
179	A	188	SER	0	-0.003	-0.013	43.219	0.001	0.001	0.000	0.000	0.000	0.000
180	A	189	THR	0	-0.015	-0.009	38.255	0.003	0.003	0.000	0.000	0.000	0.000
181	A	190	ALA	0	0.038	0.021	41.017	0.002	0.002	0.000	0.000	0.000	0.000
182	A	191	ALA	0	-0.061	-0.028	42.519	0.002	0.002	0.000	0.000	0.000	0.000
183	A	192	SER	0	-0.009	-0.011	40.358	0.002	0.002	0.000	0.000	0.000	0.000
184	A	193	ARG	1	0.857	0.943	40.404	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	194	MET	0	0.018	0.033	35.690	0.003	0.003	0.000	0.000	0.000	0.000
186	A	195	ARG	1	0.927	0.962	32.206	-0.062	-0.062	0.000	0.000	0.000	0.000
187	A	196	LEU	0	0.005	0.006	29.012	0.002	0.002	0.000	0.000	0.000	0.000
188	A	197	GLU	-1	-0.914	-0.941	24.106	0.109	0.109	0.000	0.000	0.000	0.000
189	A	198	PRO	0	0.009	0.002	24.067	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	199	PHE	0	-0.007	-0.009	17.700	0.011	0.011	0.000	0.000	0.000	0.000
191	A	200	PRO	0	-0.016	0.002	17.241	0.003	0.003	0.000	0.000	0.000	0.000
192	A	201	ASP	-1	-0.818	-0.895	16.107	0.057	0.057	0.000	0.000	0.000	0.000
193	A	202	ALA	0	-0.061	-0.056	11.164	0.034	0.034	0.000	0.000	0.000	0.000
194	A	203	ALA	0	-0.014	-0.021	11.595	0.075	0.075	0.000	0.000	0.000	0.000
195	A	204	ALA	0	-0.011	0.007	13.648	0.039	0.039	0.000	0.000	0.000	0.000
196	A	205	PHE	0	-0.049	-0.021	10.343	0.037	0.037	0.000	0.000	0.000	0.000
197	A	206	ARG	1	0.886	0.930	12.034	-0.366	-0.366	0.000	0.000	0.000	0.000
198	A	207	PRO	0	-0.024	0.006	10.186	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	208	SER	0	0.008	-0.013	13.367	0.033	0.033	0.000	0.000	0.000	0.000
200	A	209	PRO	0	-0.033	-0.017	13.368	0.067	0.067	0.000	0.000	0.000	0.000
201	A	210	ALA	0	0.045	0.016	12.320	-0.066	-0.066	0.000	0.000	0.000	0.000
202	A	211	LEU	0	0.010	0.007	14.249	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	212	PRO	0	-0.020	0.002	17.228	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	213	VAL	0	0.017	0.007	17.469	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	214	VAL	0	-0.004	-0.004	19.961	0.000	0.000	0.000	0.000	0.000	0.000
206	A	215	ALA	0	0.018	-0.003	23.666	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	216	ALA	0	-0.012	-0.015	26.252	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	217	GLY	0	0.026	0.010	28.188	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	218	ARG	1	0.930	0.983	30.074	-0.048	-0.048	0.000	0.000	0.000	0.000
210	A	219	PRO	0	0.002	0.016	33.067	0.001	0.001	0.000	0.000	0.000	0.000
211	A	220	SER	0	0.058	0.040	35.040	0.004	0.004	0.000	0.000	0.000	0.000

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