FMO DATABASE

FMODB ID: 39YNL

Calculation Name: 1GGG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GGG

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEQ3

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2485123.973664
FMO2-HF: Nuclear repulsion	2401119.838063
FMO2-HF: Total energy	-84004.135601
FMO2-MP2: Total energy	-84253.491615

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:5:LEU)

Summations of interaction energy for fragment #1(A:5:LEU)

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.
-16.5	-3.981	9.395	-7.818	-14.098	-0.04

Interaction energy analysis for fragmet #1(A:5:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / 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	7	VAL	0	-0.012	-0.005	3.830	-0.074	1.805	-0.016	-0.823	-1.040	0.004
4	A	8	ALA	0	0.006	-0.002	5.256	-0.016	0.002	-0.001	-0.002	-0.014	0.000
5	A	9	THR	0	-0.047	-0.037	8.965	0.123	0.123	0.000	0.000	0.000	0.000
6	A	10	ASP	-1	-0.798	-0.904	12.081	-0.291	-0.291	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.069	-0.040	15.601	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.013	-0.017	18.052	0.002	0.002	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.009	0.032	18.420	0.028	0.028	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.023	0.020	20.067	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	15	PRO	0	-0.044	-0.021	22.011	0.013	0.013	0.000	0.000	0.000	0.000
12	A	16	PHE	0	-0.012	-0.023	17.146	0.009	0.009	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.738	-0.888	14.948	-0.298	-0.298	0.000	0.000	0.000	0.000
14	A	18	PHE	0	-0.027	-0.013	17.116	0.014	0.014	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.896	0.967	19.082	0.358	0.358	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.009	-0.015	20.058	0.044	0.044	0.000	0.000	0.000	0.000
17	A	21	GLY	0	-0.001	0.008	21.467	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.871	-0.966	20.277	-0.371	-0.371	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.029	0.010	16.466	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	24	TYR	0	-0.026	-0.046	14.542	0.007	0.007	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.015	-0.003	15.986	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.083	0.033	17.635	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	27	PHE	0	-0.022	-0.014	16.970	0.002	0.002	0.000	0.000	0.000	0.000
24	A	28	ASP	-1	-0.738	-0.878	13.088	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.032	-0.009	12.196	0.001	0.001	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.819	-0.878	12.349	-0.192	-0.192	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.040	-0.014	12.223	0.039	0.039	0.000	0.000	0.000	0.000
28	A	32	TRP	0	0.041	0.011	3.271	-0.527	0.174	0.063	-0.157	-0.608	0.001
29	A	33	ALA	0	0.020	0.025	8.371	0.086	0.086	0.000	0.000	0.000	0.000
30	A	34	ALA	0	-0.016	-0.009	9.937	0.057	0.057	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.054	0.015	7.220	0.045	0.045	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.018	0.010	5.740	0.136	0.136	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.833	0.914	6.621	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.888	-0.944	9.626	0.215	0.215	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.046	-0.017	6.245	0.012	0.012	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.773	0.898	7.492	-0.184	-0.184	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.003	0.007	2.511	-0.756	-0.177	1.675	-0.363	-1.892	0.001
38	A	42	ASP	-1	-0.870	-0.924	4.534	-0.964	-0.617	-0.001	-0.072	-0.274	0.000
39	A	43	TYR	0	-0.081	-0.066	2.135	-6.682	-3.119	3.898	-3.405	-4.055	-0.019
40	A	44	GLU	-1	-0.832	-0.906	3.114	-0.767	-0.468	0.038	0.304	-0.641	0.001
41	A	45	LEU	0	0.005	0.010	5.822	-0.148	-0.148	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.820	0.894	8.317	1.858	1.858	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.017	0.003	10.364	0.095	0.095	0.000	0.000	0.000	0.000
44	A	48	MET	0	-0.049	-0.019	10.999	0.017	0.017	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.888	-0.928	15.452	-0.256	-0.256	0.000	0.000	0.000	0.000
46	A	50	PHE	0	0.036	0.012	16.592	0.005	0.005	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.050	-0.027	17.276	0.003	0.003	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.003	-0.005	16.816	0.027	0.027	0.000	0.000	0.000	0.000
49	A	53	ILE	0	0.003	0.009	11.917	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.013	-0.017	13.098	0.010	0.010	0.000	0.000	0.000	0.000
51	A	55	PRO	0	0.004	-0.011	14.369	0.019	0.019	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.047	0.028	11.780	0.030	0.030	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.035	0.033	8.363	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	58	GLN	0	-0.060	-0.030	10.728	0.073	0.073	0.000	0.000	0.000	0.000
55	A	59	THR	0	-0.095	-0.069	13.460	0.058	0.058	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.883	0.943	8.404	-0.106	-0.106	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.040	0.013	8.618	0.041	0.041	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.028	0.006	6.408	-0.234	-0.234	0.000	0.000	0.000	0.000
59	A	63	ASP	-1	-0.850	-0.907	2.464	-6.188	-2.918	3.033	-2.862	-3.442	-0.029
60	A	64	LEU	0	-0.066	-0.040	2.988	-0.485	0.533	0.262	-0.216	-1.064	-0.001
61	A	65	ALA	0	0.000	-0.002	6.142	-0.376	-0.376	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.043	-0.012	8.004	0.169	0.169	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.094	0.054	11.201	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.000	-0.009	14.386	0.024	0.024	0.000	0.000	0.000	0.000
65	A	69	ILE	0	-0.050	-0.003	13.223	0.005	0.005	0.000	0.000	0.000	0.000
66	A	70	THR	0	-0.019	-0.021	17.141	0.023	0.023	0.000	0.000	0.000	0.000
67	A	71	ILE	0	0.004	0.019	16.805	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	72	THR	0	0.030	0.004	19.527	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.811	-0.914	21.006	0.074	0.074	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.867	-0.955	22.721	0.030	0.030	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.889	0.956	18.081	0.032	0.032	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.902	0.958	17.833	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.844	0.934	18.710	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	78	ALA	0	-0.032	-0.010	17.495	0.009	0.009	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.019	-0.006	12.938	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.826	-0.892	12.052	0.274	0.274	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.011	-0.023	12.196	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	82	SER	0	0.014	0.013	10.636	0.029	0.029	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.904	-0.955	12.548	0.205	0.205	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.015	0.016	14.833	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	85	TYR	0	-0.060	-0.034	13.586	0.031	0.031	0.000	0.000	0.000	0.000
82	A	86	TYR	0	0.018	0.017	16.678	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.843	0.944	19.633	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	88	SER	0	0.029	-0.001	22.893	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	89	GLY	0	0.051	0.031	24.687	0.010	0.010	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.069	-0.024	28.193	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.072	0.025	30.259	0.005	0.005	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.036	-0.011	33.224	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	93	MET	0	0.017	0.019	35.107	0.000	0.000	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.005	-0.006	37.883	0.000	0.000	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.855	0.923	40.837	0.029	0.029	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.080	0.030	41.260	0.003	0.003	0.000	0.000	0.000	0.000
93	A	97	ASN	0	-0.052	-0.024	42.547	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	ASN	0	-0.020	-0.013	45.192	0.001	0.001	0.000	0.000	0.000	0.000
95	A	99	ASN	0	-0.005	-0.003	45.214	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.856	-0.923	47.172	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.030	-0.010	42.685	0.001	0.001	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.902	0.926	41.034	0.007	0.007	0.000	0.000	0.000	0.000
99	A	103	SER	0	0.016	0.011	39.484	0.001	0.001	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.005	0.027	41.603	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.910	0.948	40.476	0.014	0.014	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.801	-0.900	46.411	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.042	-0.044	48.650	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.912	-0.951	51.379	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	109	GLY	0	-0.045	-0.026	52.105	0.000	0.000	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.780	0.917	47.370	0.013	0.013	0.000	0.000	0.000	0.000
107	A	111	VAL	0	0.011	0.006	46.844	0.001	0.001	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.010	-0.009	40.937	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.028	0.024	41.748	0.000	0.000	0.000	0.000	0.000	0.000
110	A	114	VAL	0	0.017	-0.005	37.720	0.000	0.000	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.929	0.958	32.249	0.060	0.060	0.000	0.000	0.000	0.000
112	A	116	SER	0	-0.006	-0.030	36.677	0.004	0.004	0.000	0.000	0.000	0.000
113	A	117	GLY	0	0.000	0.003	35.519	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	118	THR	0	0.002	-0.005	31.036	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.079	0.040	31.941	0.003	0.003	0.000	0.000	0.000	0.000
116	A	120	SER	0	0.007	-0.007	33.334	0.004	0.004	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.010	-0.008	35.510	0.002	0.002	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.856	-0.928	35.790	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	123	TYR	0	0.036	0.016	35.580	0.002	0.002	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.013	-0.016	37.812	0.002	0.002	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.856	0.932	40.760	0.021	0.021	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.035	0.002	40.610	0.001	0.001	0.000	0.000	0.000	0.000
123	A	127	ASN	0	0.006	0.008	38.578	0.002	0.002	0.000	0.000	0.000	0.000
124	A	128	ILE	0	-0.028	-0.012	40.372	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.950	0.971	44.479	0.007	0.007	0.000	0.000	0.000	0.000
126	A	130	THR	0	0.009	0.017	44.865	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.834	0.917	47.917	0.014	0.014	0.000	0.000	0.000	0.000
128	A	132	ASP	-1	-0.869	-0.943	49.104	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	133	LEU	0	0.015	0.019	41.768	0.000	0.000	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.819	0.905	44.699	0.027	0.027	0.000	0.000	0.000	0.000
131	A	135	GLN	0	0.000	-0.012	41.083	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.028	0.022	40.011	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	137	PRO	0	0.027	0.023	38.968	0.000	0.000	0.000	0.000	0.000	0.000
134	A	138	ASN	0	-0.012	-0.004	35.414	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	ILE	0	0.067	0.016	31.827	0.004	0.004	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.841	-0.909	35.512	-0.067	-0.067	0.000	0.000	0.000	0.000
137	A	141	ASN	0	-0.026	-0.026	37.006	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.002	0.003	38.182	0.003	0.003	0.000	0.000	0.000	0.000
139	A	143	TYR	0	0.020	-0.004	32.417	0.006	0.006	0.000	0.000	0.000	0.000
140	A	144	MET	0	0.015	0.021	39.526	0.003	0.003	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.833	-0.917	42.667	-0.030	-0.030	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.053	-0.027	40.404	0.003	0.003	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.037	0.029	43.188	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	THR	0	-0.052	-0.010	44.376	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	ASN	0	0.042	0.011	47.220	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.846	0.926	47.947	0.028	0.028	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.034	0.029	44.048	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.796	-0.880	46.127	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	153	ALA	0	-0.028	-0.030	41.216	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.003	0.001	36.664	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.067	-0.025	35.687	0.003	0.003	0.000	0.000	0.000	0.000
152	A	156	HIS	0	-0.002	-0.005	30.010	0.002	0.002	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.798	-0.882	27.336	-0.056	-0.056	0.000	0.000	0.000	0.000
154	A	158	THR	0	0.006	-0.011	26.393	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	159	PRO	0	0.048	0.026	23.791	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	ASN	0	-0.024	-0.034	26.032	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.040	-0.016	28.399	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.014	-0.003	27.184	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	163	TYR	0	0.050	0.018	25.956	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	164	PHE	0	0.031	0.020	28.561	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	165	ILE	0	-0.028	-0.027	31.748	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.881	0.964	26.956	0.077	0.077	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.050	-0.033	28.969	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.009	-0.005	32.217	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	GLY	0	-0.033	-0.002	35.139	0.003	0.003	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.033	-0.018	34.156	0.009	0.009	0.000	0.000	0.000	0.000
167	A	171	GLY	0	0.000	0.000	37.118	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	172	GLN	0	0.012	0.013	40.486	0.005	0.005	0.000	0.000	0.000	0.000
169	A	173	PHE	0	-0.013	-0.003	38.056	0.003	0.003	0.000	0.000	0.000	0.000
170	A	174	LYS	1	0.859	0.931	37.413	0.018	0.018	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.030	0.023	34.315	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.051	-0.034	36.230	0.003	0.003	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.005	0.008	36.418	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.772	-0.882	29.879	0.003	0.003	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.056	-0.037	28.610	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.034	-0.006	30.699	0.005	0.005	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.896	-0.957	30.833	0.004	0.004	0.000	0.000	0.000	0.000
178	A	182	ALA	0	-0.020	-0.017	26.966	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	183	GLN	0	-0.046	-0.013	23.908	0.001	0.001	0.000	0.000	0.000	0.000
180	A	184	GLN	0	0.024	-0.005	19.767	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	TYR	0	0.009	0.000	16.913	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.030	-0.003	14.676	0.027	0.027	0.000	0.000	0.000	0.000
183	A	187	ILE	0	0.000	0.012	7.884	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.016	0.006	10.832	0.064	0.064	0.000	0.000	0.000	0.000
185	A	189	PHE	0	0.064	0.011	5.399	-0.039	-0.039	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.020	0.013	7.029	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.824	0.918	9.927	-0.070	-0.070	0.000	0.000	0.000	0.000
188	A	192	GLY	0	0.021	0.016	11.449	0.008	0.008	0.000	0.000	0.000	0.000
189	A	193	SER	0	-0.022	-0.024	7.126	0.088	0.088	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.848	-0.927	8.813	0.537	0.537	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.777	-0.867	8.570	0.946	0.946	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.009	-0.003	2.783	-1.068	-0.223	0.444	-0.222	-1.068	0.002
193	A	197	ARG	1	0.777	0.888	6.758	-0.429	-0.429	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.849	-0.934	9.250	0.426	0.426	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.788	0.861	6.702	-1.160	-1.160	0.000	0.000	0.000	0.000
196	A	200	VAL	0	0.014	0.010	5.838	-0.074	-0.074	0.000	0.000	0.000	0.000
197	A	201	ASN	0	0.020	0.016	8.622	-0.122	-0.122	0.000	0.000	0.000	0.000
198	A	202	GLY	0	0.000	-0.003	12.085	-0.069	-0.069	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.032	0.015	10.291	-0.061	-0.061	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.044	-0.023	12.330	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	205	LYS	1	0.831	0.918	13.791	-0.298	-0.298	0.000	0.000	0.000	0.000
202	A	206	THR	0	0.082	0.046	15.187	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.028	-0.018	13.160	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	208	ARG	1	0.853	0.911	16.937	-0.167	-0.167	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.944	-0.965	19.750	0.161	0.161	0.000	0.000	0.000	0.000
206	A	210	ASN	0	-0.013	0.009	17.601	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.031	0.019	21.622	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	212	THR	0	-0.022	-0.027	16.647	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	213	TYR	0	-0.082	-0.065	17.001	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	214	ASN	0	-0.030	-0.028	19.199	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.794	-0.894	22.213	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	216	ILE	0	-0.021	-0.009	16.129	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	217	TYR	0	-0.004	-0.004	20.423	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	218	LYS	1	0.812	0.895	22.287	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.823	0.906	19.227	0.134	0.134	0.000	0.000	0.000	0.000
216	A	220	TRP	0	-0.026	-0.034	19.359	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	221	PHE	0	-0.014	-0.018	21.047	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	222	GLY	0	-0.053	-0.014	26.269	0.003	0.003	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.020	-0.011	27.934	0.004	0.004	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.831	-0.895	26.006	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LEU)