FMO DATABASE

FMODB ID: NNV7Q

Calculation Name: 2IAI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IAI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9XA31

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	OptHSide
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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2140814.323971
FMO2-HF: Nuclear repulsion	2060414.691197
FMO2-HF: Total energy	-80399.632774
FMO2-MP2: Total energy	-80636.008299

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:-8:GLY)

Summations of interaction energy for fragment #1(A:-8:GLY)

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.
-4.654	-2.09	0.802	-1.254	-2.111	0.001

Interaction energy analysis for fragmet #1(A:-8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.011

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	-6	GLU	-1	-0.819	-0.900	3.790	-4.170	-3.020	-0.002	-0.430	-0.717	0.001
4	A	-5	ASN	0	0.022	0.007	5.993	0.709	0.709	0.000	0.000	0.000	0.000
5	A	-4	LEU	0	0.020	-0.003	9.483	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	-3	TYR	0	-0.069	-0.029	11.498	0.152	0.152	0.000	0.000	0.000	0.000
7	A	-2	PHE	0	0.050	0.012	14.965	0.085	0.085	0.000	0.000	0.000	0.000
8	A	-1	GLN	0	-0.004	-0.004	16.323	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	0	GLY	0	0.015	0.012	14.595	0.025	0.025	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.038	0.007	13.135	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	2	THR	0	0.002	-0.017	7.666	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	3	THR	0	0.033	0.033	5.709	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	4	ALA	0	0.002	0.005	6.649	-0.308	-0.308	0.000	0.000	0.000	0.000
14	A	5	LYS	1	0.833	0.891	2.581	-4.100	-3.552	0.723	-0.554	-0.717	0.001
15	A	6	ARG	1	0.830	0.901	3.196	-0.952	-0.207	0.082	-0.268	-0.559	-0.001
16	A	7	ASP	-1	-0.810	-0.887	5.539	4.352	4.473	-0.001	-0.002	-0.118	0.000
17	A	8	THR	0	-0.001	-0.006	8.182	-0.298	-0.298	0.000	0.000	0.000	0.000
18	A	9	TYR	0	-0.026	-0.013	9.100	0.029	0.029	0.000	0.000	0.000	0.000
19	A	10	THR	0	-0.013	-0.016	13.752	0.047	0.047	0.000	0.000	0.000	0.000
20	A	11	PRO	0	-0.006	0.002	15.689	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	12	GLU	-1	-0.895	-0.925	18.091	0.235	0.235	0.000	0.000	0.000	0.000
22	A	13	THR	0	-0.005	-0.008	21.045	0.008	0.008	0.000	0.000	0.000	0.000
23	A	14	LEU	0	0.046	0.006	23.544	0.001	0.001	0.000	0.000	0.000	0.000
24	A	15	LEU	0	-0.003	-0.007	24.732	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	16	SER	0	0.056	0.041	23.252	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	17	VAL	0	0.036	0.014	19.969	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	18	ALA	0	-0.018	-0.022	22.493	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	19	VAL	0	-0.001	-0.006	25.347	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	20	GLN	0	0.015	0.014	19.379	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	21	VAL	0	0.027	0.015	21.353	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	22	PHE	0	-0.053	-0.036	23.760	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	23	ILE	0	-0.023	-0.002	26.105	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	24	GLU	-1	-0.958	-0.968	20.650	0.108	0.108	0.000	0.000	0.000	0.000
34	A	25	ARG	1	0.898	0.951	20.214	-0.119	-0.119	0.000	0.000	0.000	0.000
35	A	26	GLY	0	0.045	0.037	26.579	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	27	TYR	0	0.041	0.007	29.407	0.011	0.011	0.000	0.000	0.000	0.000
37	A	28	ASP	-1	-0.881	-0.935	31.092	0.058	0.058	0.000	0.000	0.000	0.000
38	A	29	GLY	0	-0.008	-0.004	29.685	0.003	0.003	0.000	0.000	0.000	0.000
39	A	30	THR	0	-0.025	-0.002	25.637	0.009	0.009	0.000	0.000	0.000	0.000
40	A	31	SER	0	-0.003	-0.011	25.331	0.001	0.001	0.000	0.000	0.000	0.000
41	A	32	MET	0	0.063	0.012	25.721	0.006	0.006	0.000	0.000	0.000	0.000
42	A	33	GLU	-1	-0.837	-0.893	21.443	0.219	0.219	0.000	0.000	0.000	0.000
43	A	34	HIS	0	0.028	0.013	21.312	0.023	0.023	0.000	0.000	0.000	0.000
44	A	35	LEU	0	0.055	0.037	20.828	0.019	0.019	0.000	0.000	0.000	0.000
45	A	36	SER	0	-0.064	-0.040	21.123	0.021	0.021	0.000	0.000	0.000	0.000
46	A	37	LYS	1	0.809	0.877	15.996	-0.252	-0.252	0.000	0.000	0.000	0.000
47	A	38	ALA	0	0.032	0.022	16.457	0.047	0.047	0.000	0.000	0.000	0.000
48	A	39	ALA	0	0.002	0.009	17.436	0.027	0.027	0.000	0.000	0.000	0.000
49	A	40	GLY	0	0.016	0.017	16.323	0.033	0.033	0.000	0.000	0.000	0.000
50	A	41	ILE	0	0.007	0.015	17.030	0.015	0.015	0.000	0.000	0.000	0.000
51	A	42	SER	0	0.020	0.020	20.210	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	43	LYS	1	0.950	0.938	22.603	-0.169	-0.169	0.000	0.000	0.000	0.000
53	A	44	SER	0	-0.011	0.005	25.684	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	45	SER	0	0.035	0.009	23.830	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	46	ILE	0	0.031	0.009	23.689	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	47	TYR	0	-0.017	-0.004	27.108	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	48	HIS	0	-0.041	0.001	27.519	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	49	HIS	0	-0.049	-0.013	26.365	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	50	VAL	0	-0.027	-0.029	29.514	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	51	THR	0	0.046	0.020	31.834	0.006	0.006	0.000	0.000	0.000	0.000
61	A	52	GLY	0	0.031	-0.002	30.996	0.001	0.001	0.000	0.000	0.000	0.000
62	A	53	LYS	1	0.849	0.909	29.680	-0.081	-0.081	0.000	0.000	0.000	0.000
63	A	54	GLU	-1	-0.789	-0.867	31.139	0.063	0.063	0.000	0.000	0.000	0.000
64	A	55	GLU	-1	-0.754	-0.833	33.897	0.084	0.084	0.000	0.000	0.000	0.000
65	A	56	LEU	0	-0.021	-0.010	27.686	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	57	LEU	0	0.020	0.009	31.716	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	58	ARG	1	0.895	0.911	33.441	-0.079	-0.079	0.000	0.000	0.000	0.000
68	A	59	ARG	1	0.816	0.890	31.850	-0.111	-0.111	0.000	0.000	0.000	0.000
69	A	60	ALA	0	0.014	0.017	31.511	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	61	VAL	0	-0.014	-0.021	33.408	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	62	SER	0	-0.019	-0.011	36.651	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	63	ARG	1	0.747	0.872	32.890	-0.065	-0.065	0.000	0.000	0.000	0.000
73	A	64	ALA	0	0.016	0.007	35.899	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	65	LEU	0	-0.043	-0.032	37.474	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	66	ASP	-1	-0.883	-0.950	40.017	0.050	0.050	0.000	0.000	0.000	0.000
76	A	67	GLU	-1	-0.850	-0.915	37.345	0.047	0.047	0.000	0.000	0.000	0.000
77	A	68	LEU	0	-0.022	-0.009	40.382	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	69	PHE	0	-0.051	-0.056	42.889	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	70	GLY	0	0.026	0.032	44.298	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	71	ILE	0	-0.004	0.001	42.901	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	72	LEU	0	-0.068	-0.040	46.461	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	73	ASP	-1	-0.846	-0.901	49.341	0.025	0.025	0.000	0.000	0.000	0.000
83	A	74	GLU	-1	-0.739	-0.797	45.300	0.026	0.026	0.000	0.000	0.000	0.000
84	A	75	GLU	-1	-0.898	-0.953	50.048	0.017	0.017	0.000	0.000	0.000	0.000
85	A	76	HIS	0	0.004	-0.015	51.369	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	77	ALA	0	-0.001	0.011	50.587	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	78	ARG	1	0.769	0.868	52.718	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	79	VAL	0	-0.040	-0.011	55.857	0.000	0.000	0.000	0.000	0.000	0.000
89	A	80	GLY	0	0.053	0.036	57.424	0.000	0.000	0.000	0.000	0.000	0.000
90	A	81	THR	0	0.006	-0.005	59.910	0.001	0.001	0.000	0.000	0.000	0.000
91	A	82	ALA	0	0.007	0.002	58.584	0.001	0.001	0.000	0.000	0.000	0.000
92	A	83	ALA	0	-0.003	-0.006	57.046	0.001	0.001	0.000	0.000	0.000	0.000
93	A	84	GLU	-1	-0.855	-0.910	55.725	0.009	0.009	0.000	0.000	0.000	0.000
94	A	85	ARG	1	0.832	0.928	54.112	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	86	LEU	0	-0.045	-0.025	52.536	0.001	0.001	0.000	0.000	0.000	0.000
96	A	87	GLU	-1	-0.816	-0.898	50.884	0.006	0.006	0.000	0.000	0.000	0.000
97	A	88	TYR	0	-0.049	-0.049	47.466	0.000	0.000	0.000	0.000	0.000	0.000
98	A	89	VAL	0	0.016	-0.004	47.987	0.001	0.001	0.000	0.000	0.000	0.000
99	A	90	VAL	0	-0.016	-0.012	46.652	0.001	0.001	0.000	0.000	0.000	0.000
100	A	91	ARG	1	0.803	0.868	45.197	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	92	ARG	1	0.834	0.869	41.290	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	93	MET	0	-0.060	-0.023	42.188	0.002	0.002	0.000	0.000	0.000	0.000
103	A	94	VAL	0	-0.017	-0.004	40.003	0.001	0.001	0.000	0.000	0.000	0.000
104	A	95	GLU	-1	-0.870	-0.923	38.795	0.019	0.019	0.000	0.000	0.000	0.000
105	A	96	VAL	0	-0.016	-0.011	37.566	0.003	0.003	0.000	0.000	0.000	0.000
106	A	97	LEU	0	-0.067	-0.016	35.531	0.004	0.004	0.000	0.000	0.000	0.000
107	A	98	MET	0	-0.044	-0.014	34.208	0.000	0.000	0.000	0.000	0.000	0.000
108	A	99	ALA	0	-0.024	0.002	32.751	0.002	0.002	0.000	0.000	0.000	0.000
109	A	100	GLU	-1	-0.805	-0.891	32.303	0.067	0.067	0.000	0.000	0.000	0.000
110	A	101	LEU	0	0.044	0.050	29.270	0.004	0.004	0.000	0.000	0.000	0.000
111	A	102	PRO	0	-0.015	-0.008	27.794	0.000	0.000	0.000	0.000	0.000	0.000
112	A	103	TYR	0	0.026	0.005	29.207	0.006	0.006	0.000	0.000	0.000	0.000
113	A	104	VAL	0	0.059	0.016	32.669	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	105	THR	0	0.000	-0.011	30.955	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	106	LEU	0	-0.057	-0.038	29.560	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	107	LEU	0	-0.007	0.008	33.474	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	108	LEU	0	-0.040	-0.036	36.682	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	109	ARG	1	0.883	0.937	29.185	-0.041	-0.041	0.000	0.000	0.000	0.000
119	A	110	VAL	0	-0.061	0.001	36.441	0.000	0.000	0.000	0.000	0.000	0.000
120	A	111	ARG	1	0.894	0.944	38.222	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	112	GLY	0	0.094	0.054	39.554	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	113	ASN	0	-0.017	-0.013	40.485	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	114	THR	0	-0.022	-0.021	37.784	0.000	0.000	0.000	0.000	0.000	0.000
124	A	115	GLY	0	0.002	-0.005	41.154	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	116	THR	0	-0.002	-0.020	37.487	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	117	GLU	-1	-0.818	-0.888	37.822	0.050	0.050	0.000	0.000	0.000	0.000
127	A	118	ARG	1	0.897	0.935	40.794	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	119	TRP	0	0.018	0.022	40.506	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	120	ALA	0	0.063	0.026	40.459	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	121	LEU	0	-0.052	-0.044	42.396	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	122	GLU	-1	-0.946	-0.989	44.577	0.033	0.033	0.000	0.000	0.000	0.000
132	A	123	ARG	1	0.916	0.974	44.378	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	124	ARG	1	0.953	0.989	40.851	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	125	ARG	1	0.882	0.958	45.449	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	126	GLU	-1	-0.932	-0.965	48.911	0.024	0.024	0.000	0.000	0.000	0.000
136	A	127	PHE	0	0.019	0.007	45.954	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	128	ASP	-1	-0.809	-0.879	48.479	0.016	0.016	0.000	0.000	0.000	0.000
138	A	129	HIS	0	0.028	0.019	49.753	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	130	ARG	1	0.844	0.925	51.082	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	131	VAL	0	0.049	0.026	48.736	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	132	ALA	0	-0.018	-0.014	52.143	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	133	ALA	0	-0.064	-0.032	54.647	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	134	LEU	0	0.056	0.035	52.646	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	135	LEU	0	0.016	0.020	53.922	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	136	LYS	1	0.913	0.944	56.897	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	137	ASP	-1	-0.927	-0.960	59.788	0.012	0.012	0.000	0.000	0.000	0.000
147	A	138	ALA	0	0.027	0.004	58.580	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	139	ALA	0	-0.046	-0.021	60.600	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	140	ALA	0	-0.083	-0.038	62.509	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	141	GLU	-1	-0.871	-0.937	62.671	0.010	0.010	0.000	0.000	0.000	0.000
151	A	142	GLY	0	-0.051	-0.009	64.998	0.000	0.000	0.000	0.000	0.000	0.000
152	A	143	ASP	-1	-0.870	-0.935	60.728	0.005	0.005	0.000	0.000	0.000	0.000
153	A	144	VAL	0	-0.074	-0.039	57.708	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	145	ARG	1	0.774	0.848	58.389	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	146	ALA	0	0.063	0.011	61.551	0.001	0.001	0.000	0.000	0.000	0.000
156	A	147	ASP	-1	-0.842	-0.870	62.539	0.001	0.001	0.000	0.000	0.000	0.000
157	A	148	VAL	0	-0.044	-0.026	56.743	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	149	GLU	-1	-0.873	-0.931	59.198	0.008	0.008	0.000	0.000	0.000	0.000
159	A	150	VAL	0	0.084	0.046	57.263	0.000	0.000	0.000	0.000	0.000	0.000
160	A	151	ARG	1	0.912	0.936	54.988	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	152	LEU	0	-0.017	0.011	53.442	0.001	0.001	0.000	0.000	0.000	0.000
162	A	153	ALA	0	0.044	0.008	53.031	0.000	0.000	0.000	0.000	0.000	0.000
163	A	154	THR	0	0.034	0.003	50.687	0.000	0.000	0.000	0.000	0.000	0.000
164	A	155	ARG	1	0.726	0.831	48.195	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	156	LEU	0	-0.003	-0.013	48.132	0.000	0.000	0.000	0.000	0.000	0.000
166	A	157	VAL	0	0.046	0.042	47.734	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	158	PHE	0	0.015	-0.009	45.528	0.001	0.001	0.000	0.000	0.000	0.000
168	A	159	GLY	0	-0.033	-0.003	43.857	0.001	0.001	0.000	0.000	0.000	0.000
169	A	160	MET	0	-0.008	-0.005	42.836	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	161	ILE	0	0.047	0.024	41.655	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	162	ASN	0	-0.020	-0.040	39.782	0.003	0.003	0.000	0.000	0.000	0.000
172	A	163	SER	0	-0.008	-0.001	38.244	0.001	0.001	0.000	0.000	0.000	0.000
173	A	164	ILE	0	0.028	0.018	35.963	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	165	VAL	0	-0.043	-0.029	33.462	0.000	0.000	0.000	0.000	0.000	0.000
175	A	166	GLU	-1	-1.021	-1.013	32.321	0.005	0.005	0.000	0.000	0.000	0.000
176	A	167	TRP	0	-0.050	-0.023	32.128	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	168	TYR	0	-0.068	-0.048	32.169	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	169	ARG	1	0.841	0.892	25.115	0.036	0.036	0.000	0.000	0.000	0.000
179	A	170	PRO	0	-0.017	0.011	27.401	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	171	GLU	-1	-0.869	-0.915	27.286	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	183	SER	0	0.019	0.000	40.718	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.023	-0.004	40.478	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.003	-0.007	36.358	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.034	0.015	34.165	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.073	0.035	34.906	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.026	-0.009	36.570	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.080	0.042	35.717	0.000	0.000	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.781	-0.886	33.571	0.004	0.004	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.859	0.913	37.487	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.956	-0.954	39.301	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.010	0.000	37.370	0.000	0.000	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.019	0.009	40.684	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.795	-0.876	42.938	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.059	-0.016	43.454	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.017	0.004	42.616	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.016	0.017	45.628	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.840	0.892	47.542	0.003	0.003	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.034	-0.014	46.109	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.043	-0.024	48.071	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.002	0.002	50.734	0.000	0.000	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.000	0.012	53.299	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	GLY	0	-0.066	-0.020	52.462	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.010	-0.019	48.904	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.894	0.956	52.818	0.006	0.006	0.000	0.000	0.000	0.000
205	A	207	LYS	1	1.033	1.025	55.319	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:GLY)