FMO DATABASE

FMODB ID: JQ6R9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2145651.015149
FMO2-HF: Nuclear repulsion	2065250.708819
FMO2-HF: Total energy	-80400.30633
FMO2-MP2: Total energy	-80636.545314

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.
-9.389	-4.953	2.081	-2.581	-3.936	0.005

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 : 0.018 / q_NPA : -0.005

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	-0.745	-0.805	3.436	-6.370	-4.888	0.014	-0.768	-0.728	-0.002
4	A	-5	ASN	0	0.017	0.002	5.666	0.565	0.565	0.000	0.000	0.000	0.000
5	A	-4	LEU	0	0.017	0.002	9.122	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	-3	TYR	0	-0.060	-0.029	11.162	0.144	0.144	0.000	0.000	0.000	0.000
7	A	-2	PHE	0	0.051	0.022	14.596	0.082	0.082	0.000	0.000	0.000	0.000
8	A	-1	GLN	0	-0.018	-0.017	16.049	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	0	GLY	0	0.012	0.016	14.523	0.029	0.029	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.033	0.001	13.046	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	2	THR	0	-0.003	-0.019	7.410	0.000	0.000	0.000	0.000	0.000	0.000
12	A	3	THR	0	-0.021	-0.031	5.437	0.112	0.112	0.000	0.000	0.000	0.000
13	A	4	ALA	0	0.010	0.009	6.929	-0.147	-0.147	0.000	0.000	0.000	0.000
14	A	5	LYS	1	0.808	0.894	2.785	-6.166	-5.062	1.230	-0.903	-1.431	0.011
15	A	6	ARG	1	0.787	0.852	2.708	-1.482	0.189	0.838	-0.904	-1.605	-0.004
16	A	7	ASP	-1	-0.792	-0.881	4.872	4.221	4.400	-0.001	-0.006	-0.172	0.000
17	A	8	THR	0	-0.011	-0.007	7.542	-0.325	-0.325	0.000	0.000	0.000	0.000
18	A	9	TYR	0	-0.030	-0.012	9.020	0.100	0.100	0.000	0.000	0.000	0.000
19	A	10	THR	0	-0.019	-0.028	13.133	0.011	0.011	0.000	0.000	0.000	0.000
20	A	11	PRO	0	-0.011	0.003	14.803	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	12	GLU	-1	-0.887	-0.930	16.789	0.151	0.151	0.000	0.000	0.000	0.000
22	A	13	THR	0	0.004	-0.008	19.970	0.010	0.010	0.000	0.000	0.000	0.000
23	A	14	LEU	0	0.056	0.008	22.739	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	15	LEU	0	-0.009	0.005	23.770	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	16	SER	0	0.045	0.034	22.543	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	17	VAL	0	0.042	0.019	19.098	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	18	ALA	0	-0.021	-0.029	21.605	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	19	VAL	0	0.000	-0.001	24.615	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	20	GLN	0	0.024	0.011	18.420	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	21	VAL	0	0.014	0.004	20.661	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	22	PHE	0	-0.036	-0.028	23.055	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	23	ILE	0	-0.026	-0.003	25.026	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	24	GLU	-1	-0.874	-0.916	19.610	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	25	ARG	1	0.802	0.898	19.140	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	26	GLY	0	0.047	0.036	26.259	0.000	0.000	0.000	0.000	0.000	0.000
36	A	27	TYR	0	0.046	0.014	28.672	0.008	0.008	0.000	0.000	0.000	0.000
37	A	28	ASP	-1	-0.905	-0.949	30.573	0.019	0.019	0.000	0.000	0.000	0.000
38	A	29	GLY	0	0.030	0.011	28.996	0.004	0.004	0.000	0.000	0.000	0.000
39	A	30	THR	0	-0.002	0.008	25.271	0.004	0.004	0.000	0.000	0.000	0.000
40	A	31	SER	0	0.005	-0.004	24.825	0.005	0.005	0.000	0.000	0.000	0.000
41	A	32	MET	0	0.048	0.008	24.958	0.003	0.003	0.000	0.000	0.000	0.000
42	A	33	GLU	-1	-0.811	-0.873	21.412	0.140	0.140	0.000	0.000	0.000	0.000
43	A	34	HIS	0	0.024	0.014	20.596	0.017	0.017	0.000	0.000	0.000	0.000
44	A	35	LEU	0	0.038	0.029	20.133	0.012	0.012	0.000	0.000	0.000	0.000
45	A	36	SER	0	-0.054	-0.038	20.296	0.015	0.015	0.000	0.000	0.000	0.000
46	A	37	LYS	1	0.795	0.866	15.386	-0.140	-0.140	0.000	0.000	0.000	0.000
47	A	38	ALA	0	0.020	0.020	15.668	0.028	0.028	0.000	0.000	0.000	0.000
48	A	39	ALA	0	0.016	0.014	16.800	0.015	0.015	0.000	0.000	0.000	0.000
49	A	40	GLY	0	0.023	0.034	15.572	0.031	0.031	0.000	0.000	0.000	0.000
50	A	41	ILE	0	0.002	0.010	16.199	0.027	0.027	0.000	0.000	0.000	0.000
51	A	42	SER	0	0.030	0.018	19.464	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	43	LYS	1	0.928	0.924	21.869	-0.116	-0.116	0.000	0.000	0.000	0.000
53	A	44	SER	0	-0.007	0.012	24.931	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	45	SER	0	0.027	0.009	23.139	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	46	ILE	0	0.033	0.006	23.303	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	47	TYR	0	-0.020	-0.017	26.435	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	48	HIS	0	-0.039	0.004	26.721	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	49	HIS	0	-0.024	0.005	25.464	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	50	VAL	0	-0.029	-0.026	28.796	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	51	THR	0	0.055	0.026	31.323	0.004	0.004	0.000	0.000	0.000	0.000
61	A	52	GLY	0	0.038	0.007	30.792	0.000	0.000	0.000	0.000	0.000	0.000
62	A	53	LYS	1	0.835	0.894	29.248	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	54	GLU	-1	-0.782	-0.862	30.664	0.033	0.033	0.000	0.000	0.000	0.000
64	A	55	GLU	-1	-0.761	-0.837	33.175	0.054	0.054	0.000	0.000	0.000	0.000
65	A	56	LEU	0	-0.034	-0.016	26.980	0.000	0.000	0.000	0.000	0.000	0.000
66	A	57	LEU	0	0.034	0.015	30.716	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	58	ARG	1	0.882	0.909	32.480	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	59	ARG	1	0.801	0.877	30.999	-0.076	-0.076	0.000	0.000	0.000	0.000
69	A	60	ALA	0	0.018	0.016	30.363	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	61	VAL	0	-0.013	-0.022	32.231	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	62	SER	0	-0.065	-0.045	35.539	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	63	ARG	1	0.754	0.855	31.983	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	64	ALA	0	0.016	0.002	34.709	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	65	LEU	0	-0.034	-0.020	36.364	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	66	ASP	-1	-0.861	-0.918	38.948	0.027	0.027	0.000	0.000	0.000	0.000
76	A	67	GLU	-1	-0.836	-0.905	36.232	0.021	0.021	0.000	0.000	0.000	0.000
77	A	68	LEU	0	-0.021	-0.010	39.347	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	69	PHE	0	-0.052	-0.054	41.652	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	70	GLY	0	0.014	0.020	43.394	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	71	ILE	0	0.018	0.020	41.749	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	72	LEU	0	-0.060	-0.033	45.623	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	73	ASP	-1	-0.842	-0.895	48.425	0.010	0.010	0.000	0.000	0.000	0.000
83	A	74	GLU	-1	-0.758	-0.814	44.437	0.008	0.008	0.000	0.000	0.000	0.000
84	A	75	GLU	-1	-0.899	-0.949	49.120	0.005	0.005	0.000	0.000	0.000	0.000
85	A	76	HIS	0	-0.010	-0.023	50.399	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	77	ALA	0	0.013	0.021	49.696	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	78	ARG	1	0.762	0.867	51.786	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	79	VAL	0	-0.032	-0.006	54.926	0.000	0.000	0.000	0.000	0.000	0.000
89	A	80	GLY	0	0.063	0.040	56.393	0.000	0.000	0.000	0.000	0.000	0.000
90	A	81	THR	0	-0.022	-0.030	58.698	0.001	0.001	0.000	0.000	0.000	0.000
91	A	82	ALA	0	-0.020	-0.021	57.417	0.000	0.000	0.000	0.000	0.000	0.000
92	A	83	ALA	0	-0.003	-0.005	55.889	0.000	0.000	0.000	0.000	0.000	0.000
93	A	84	GLU	-1	-0.874	-0.916	54.454	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	85	ARG	1	0.787	0.898	52.938	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	86	LEU	0	-0.026	-0.010	51.296	0.000	0.000	0.000	0.000	0.000	0.000
96	A	87	GLU	-1	-0.821	-0.903	49.616	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	88	TYR	0	-0.040	-0.041	46.522	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	89	VAL	0	0.019	-0.004	46.893	0.000	0.000	0.000	0.000	0.000	0.000
99	A	90	VAL	0	-0.014	-0.013	45.591	0.000	0.000	0.000	0.000	0.000	0.000
100	A	91	ARG	1	0.763	0.850	44.172	0.010	0.010	0.000	0.000	0.000	0.000
101	A	92	ARG	1	0.854	0.880	40.326	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	93	MET	0	-0.060	-0.020	41.187	0.001	0.001	0.000	0.000	0.000	0.000
103	A	94	VAL	0	-0.002	0.005	39.027	0.000	0.000	0.000	0.000	0.000	0.000
104	A	95	GLU	-1	-0.869	-0.927	37.805	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	96	VAL	0	-0.004	-0.002	36.501	0.001	0.001	0.000	0.000	0.000	0.000
106	A	97	LEU	0	-0.072	-0.020	34.993	0.002	0.002	0.000	0.000	0.000	0.000
107	A	98	MET	0	-0.056	-0.016	33.368	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	99	ALA	0	-0.025	0.000	31.794	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	100	GLU	-1	-0.806	-0.890	31.015	0.026	0.026	0.000	0.000	0.000	0.000
110	A	101	LEU	0	0.043	0.049	28.313	0.003	0.003	0.000	0.000	0.000	0.000
111	A	102	PRO	0	-0.010	-0.002	26.736	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	103	TYR	0	0.027	-0.002	28.167	0.004	0.004	0.000	0.000	0.000	0.000
113	A	104	VAL	0	0.052	0.017	31.476	0.001	0.001	0.000	0.000	0.000	0.000
114	A	105	THR	0	0.001	-0.009	30.083	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	106	LEU	0	-0.064	-0.032	28.525	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	107	LEU	0	-0.005	0.001	32.540	0.000	0.000	0.000	0.000	0.000	0.000
117	A	108	LEU	0	-0.027	-0.014	35.751	0.000	0.000	0.000	0.000	0.000	0.000
118	A	109	ARG	1	0.876	0.931	28.296	0.014	0.014	0.000	0.000	0.000	0.000
119	A	110	VAL	0	-0.055	-0.005	35.559	0.000	0.000	0.000	0.000	0.000	0.000
120	A	111	ARG	1	0.876	0.936	37.294	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	112	GLY	0	0.060	0.046	38.285	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	113	ASN	0	-0.008	-0.009	39.418	0.000	0.000	0.000	0.000	0.000	0.000
123	A	114	THR	0	-0.035	-0.027	37.127	0.002	0.002	0.000	0.000	0.000	0.000
124	A	115	GLY	0	-0.020	-0.012	40.504	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	116	THR	0	-0.007	-0.026	36.564	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	117	GLU	-1	-0.784	-0.877	37.225	0.016	0.016	0.000	0.000	0.000	0.000
127	A	118	ARG	1	0.888	0.948	40.013	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	119	TRP	0	0.055	0.036	39.392	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	120	ALA	0	0.040	0.011	39.435	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	121	LEU	0	-0.020	-0.021	41.428	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	122	GLU	-1	-0.963	-0.996	43.681	0.014	0.014	0.000	0.000	0.000	0.000
132	A	123	ARG	1	0.913	0.967	43.287	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	124	ARG	1	0.908	0.950	39.619	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	125	ARG	1	0.887	0.955	44.654	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	126	GLU	-1	-0.912	-0.954	48.312	0.008	0.008	0.000	0.000	0.000	0.000
136	A	127	PHE	0	0.016	0.003	44.836	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	128	ASP	-1	-0.845	-0.904	47.609	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	129	HIS	0	0.019	0.017	49.133	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	130	ARG	1	0.846	0.908	50.345	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	131	VAL	0	0.038	0.023	47.747	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	132	ALA	0	-0.010	-0.005	51.165	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	133	ALA	0	-0.056	-0.023	53.786	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	134	LEU	0	0.046	0.027	51.692	0.000	0.000	0.000	0.000	0.000	0.000
144	A	135	LEU	0	0.012	0.011	52.852	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	136	LYS	1	0.859	0.913	55.750	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	137	ASP	-1	-0.885	-0.939	58.739	0.001	0.001	0.000	0.000	0.000	0.000
147	A	138	ALA	0	0.018	0.009	57.219	0.000	0.000	0.000	0.000	0.000	0.000
148	A	139	ALA	0	-0.035	-0.013	59.303	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	140	ALA	0	-0.088	-0.045	61.484	0.000	0.000	0.000	0.000	0.000	0.000
150	A	141	GLU	-1	-0.830	-0.916	61.702	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	142	GLY	0	-0.026	0.000	63.717	0.000	0.000	0.000	0.000	0.000	0.000
152	A	143	ASP	-1	-0.848	-0.908	59.640	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	144	VAL	0	-0.064	-0.033	56.857	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	145	ARG	1	0.786	0.853	57.400	0.012	0.012	0.000	0.000	0.000	0.000
155	A	146	ALA	0	0.064	0.018	60.419	0.000	0.000	0.000	0.000	0.000	0.000
156	A	147	ASP	-1	-0.841	-0.873	61.444	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	148	VAL	0	-0.044	-0.027	56.190	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	149	GLU	-1	-0.846	-0.924	58.015	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	150	VAL	0	0.084	0.052	56.637	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	151	ARG	1	0.911	0.942	53.554	0.000	0.000	0.000	0.000	0.000	0.000
161	A	152	LEU	0	-0.021	0.004	52.746	0.000	0.000	0.000	0.000	0.000	0.000
162	A	153	ALA	0	0.031	0.010	52.324	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	154	THR	0	0.022	-0.006	50.038	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	155	ARG	1	0.784	0.872	47.455	0.004	0.004	0.000	0.000	0.000	0.000
165	A	156	LEU	0	-0.004	-0.007	47.503	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	157	VAL	0	0.033	0.028	47.053	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	158	PHE	0	0.010	-0.010	44.900	0.000	0.000	0.000	0.000	0.000	0.000
168	A	159	GLY	0	-0.020	0.000	43.220	0.000	0.000	0.000	0.000	0.000	0.000
169	A	160	MET	0	-0.026	-0.012	42.256	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	161	ILE	0	0.038	0.019	40.950	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	162	ASN	0	-0.021	-0.043	38.966	0.000	0.000	0.000	0.000	0.000	0.000
172	A	163	SER	0	-0.015	-0.004	37.476	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	164	ILE	0	0.024	0.017	35.353	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	165	VAL	0	-0.036	-0.027	32.590	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	166	GLU	-1	-0.996	-0.997	31.561	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	167	TRP	0	-0.069	-0.032	31.792	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	168	TYR	0	-0.051	-0.043	31.225	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	169	ARG	1	0.811	0.867	24.393	0.088	0.088	0.000	0.000	0.000	0.000
179	A	170	PRO	0	-0.005	0.022	26.471	0.000	0.000	0.000	0.000	0.000	0.000
180	A	171	GLU	-1	-0.863	-0.901	26.283	-0.085	-0.085	0.000	0.000	0.000	0.000
181	A	183	SER	0	0.010	-0.005	40.088	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.002	0.004	39.615	0.001	0.001	0.000	0.000	0.000	0.000
183	A	185	VAL	0	-0.001	-0.018	35.210	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.027	0.022	33.507	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.064	0.036	33.900	0.002	0.002	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.016	-0.007	35.543	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.093	0.047	35.202	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.805	-0.895	32.681	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	191	ARG	1	0.873	0.922	36.663	0.021	0.021	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.961	-0.966	38.544	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.026	0.005	36.651	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.008	0.007	39.707	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	ASP	-1	-0.762	-0.855	41.988	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.054	-0.020	42.742	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.005	-0.006	41.722	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.019	0.021	44.827	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.835	0.896	46.927	0.020	0.020	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.031	-0.022	44.992	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.039	-0.023	47.305	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	PHE	0	0.024	0.011	50.002	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	GLY	0	-0.022	0.003	52.602	0.001	0.001	0.000	0.000	0.000	0.000
202	A	204	GLY	0	-0.059	-0.013	51.166	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	LEU	0	0.002	-0.019	48.003	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.883	0.950	52.014	0.018	0.018	0.000	0.000	0.000	0.000
205	A	207	LYS	1	1.038	1.027	54.274	0.026	0.026	0.000	0.000	0.000	0.000

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