FMO DATABASE

FMODB ID: JLJM9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2483988.904172
FMO2-HF: Nuclear repulsion	2399986.694614
FMO2-HF: Total energy	-84002.209558
FMO2-MP2: Total energy	-84251.699754

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.
-11.341	-1.6	8.758	-6.026	-12.475	-0.023

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 : -0.018 / q_NPA : -0.013

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	-0.013	-0.004	3.830	-0.410	1.008	-0.015	-0.511	-0.892	0.002
4	A	8	ALA	0	0.013	-0.004	5.290	0.105	0.124	-0.001	-0.003	-0.016	0.000
5	A	9	THR	0	-0.038	-0.025	8.997	0.048	0.048	0.000	0.000	0.000	0.000
6	A	10	ASP	-1	-0.799	-0.907	12.115	-0.110	-0.110	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.060	-0.033	15.636	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	12	ALA	0	-0.057	-0.049	18.087	0.001	0.001	0.000	0.000	0.000	0.000
9	A	13	PHE	0	0.002	0.056	18.127	0.018	0.018	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.023	0.017	20.100	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	15	PRO	0	-0.044	-0.027	22.043	0.008	0.008	0.000	0.000	0.000	0.000
12	A	16	PHE	0	-0.012	-0.021	17.166	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.781	-0.918	15.038	-0.208	-0.208	0.000	0.000	0.000	0.000
14	A	18	PHE	0	-0.019	-0.015	17.150	0.018	0.018	0.000	0.000	0.000	0.000
15	A	19	LYS	1	0.993	1.004	18.981	0.110	0.110	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.018	-0.008	19.957	0.018	0.018	0.000	0.000	0.000	0.000
17	A	21	GLY	0	-0.016	-0.007	21.369	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	22	ASP	-1	-0.910	-0.972	19.601	-0.113	-0.113	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.057	0.002	16.456	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	24	TYR	0	-0.010	-0.030	14.366	0.018	0.018	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.012	-0.002	15.894	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.072	0.026	17.547	0.005	0.005	0.000	0.000	0.000	0.000
23	A	27	PHE	0	-0.031	-0.019	16.714	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	28	ASP	-1	-0.721	-0.870	13.095	-0.160	-0.160	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.050	-0.022	12.113	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.818	-0.895	12.282	-0.231	-0.231	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.053	-0.019	12.347	0.002	0.002	0.000	0.000	0.000	0.000
28	A	32	TRP	0	0.030	0.007	3.203	-0.423	0.109	0.035	-0.112	-0.455	0.001
29	A	33	ALA	0	0.046	0.038	8.233	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	34	ALA	0	-0.020	-0.019	9.840	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.053	0.010	7.196	0.014	0.014	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.021	0.010	5.711	0.048	0.048	0.000	0.000	0.000	0.000
33	A	37	LYS	1	0.859	0.946	6.559	0.124	0.124	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.971	-0.993	9.610	-0.117	-0.117	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.045	-0.021	6.109	0.032	0.032	0.000	0.000	0.000	0.000
36	A	40	LYS	1	0.811	0.928	7.513	0.210	0.210	0.000	0.000	0.000	0.000
37	A	41	LEU	0	-0.008	0.003	2.250	-0.558	-0.634	2.614	-0.439	-2.099	0.002
38	A	42	ASP	-1	-0.863	-0.921	4.661	-1.030	-0.720	-0.001	-0.037	-0.272	0.000
39	A	43	TYR	0	-0.099	-0.077	1.939	-5.340	-3.039	4.501	-3.078	-3.725	-0.007
40	A	44	GLU	-1	-0.897	-0.949	2.984	2.109	2.031	0.030	0.721	-0.674	0.000
41	A	45	LEU	0	-0.017	-0.003	5.453	-0.222	-0.222	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.891	0.948	8.235	0.419	0.419	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.010	0.002	10.364	0.016	0.016	0.000	0.000	0.000	0.000
44	A	48	MET	0	-0.042	-0.016	10.820	0.044	0.044	0.000	0.000	0.000	0.000
45	A	49	ASP	-1	-0.899	-0.930	15.483	-0.080	-0.080	0.000	0.000	0.000	0.000
46	A	50	PHE	0	0.056	0.018	16.624	0.007	0.007	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.038	-0.021	17.301	0.002	0.002	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.015	0.000	16.840	0.014	0.014	0.000	0.000	0.000	0.000
49	A	53	ILE	0	0.006	0.006	12.194	0.003	0.003	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.009	-0.016	13.115	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	55	PRO	0	-0.012	-0.017	14.565	0.011	0.011	0.000	0.000	0.000	0.000
52	A	56	ALA	0	0.053	0.029	11.711	0.020	0.020	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.029	0.028	8.692	0.015	0.015	0.000	0.000	0.000	0.000
54	A	58	GLN	0	-0.035	-0.024	10.882	0.030	0.030	0.000	0.000	0.000	0.000
55	A	59	THR	0	-0.121	-0.064	13.402	0.020	0.020	0.000	0.000	0.000	0.000
56	A	60	LYS	1	0.929	0.969	8.771	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.037	0.000	8.612	0.042	0.042	0.000	0.000	0.000	0.000
58	A	62	VAL	0	0.024	0.001	6.385	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	63	ASP	-1	-0.859	-0.925	2.663	-4.179	-0.598	1.161	-2.177	-2.565	-0.021
60	A	64	LEU	0	-0.065	-0.037	2.699	-0.801	0.146	0.338	-0.210	-1.074	-0.001
61	A	65	ALA	0	-0.004	-0.005	6.272	-0.155	-0.155	0.000	0.000	0.000	0.000
62	A	66	LEU	0	-0.031	-0.002	8.484	0.075	0.075	0.000	0.000	0.000	0.000
63	A	67	ALA	0	0.072	0.040	11.227	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.003	-0.022	14.415	0.022	0.022	0.000	0.000	0.000	0.000
65	A	69	ILE	0	-0.050	-0.001	13.229	0.013	0.013	0.000	0.000	0.000	0.000
66	A	70	THR	0	-0.029	-0.020	17.163	0.003	0.003	0.000	0.000	0.000	0.000
67	A	71	ILE	0	-0.007	0.003	17.162	0.003	0.003	0.000	0.000	0.000	0.000
68	A	72	THR	0	0.034	0.006	19.539	0.002	0.002	0.000	0.000	0.000	0.000
69	A	73	ASP	-1	-0.835	-0.920	21.316	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.966	-1.012	23.010	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.927	0.975	18.346	0.051	0.051	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.930	0.969	18.123	0.011	0.011	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.886	0.960	18.976	0.008	0.008	0.000	0.000	0.000	0.000
74	A	78	ALA	0	-0.032	-0.013	17.722	0.006	0.006	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.037	-0.009	13.184	0.004	0.004	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.844	-0.920	12.275	0.042	0.042	0.000	0.000	0.000	0.000
77	A	81	PHE	0	-0.004	-0.017	12.503	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	82	SER	0	-0.002	0.003	10.634	0.009	0.009	0.000	0.000	0.000	0.000
79	A	83	ASP	-1	-0.953	-0.970	12.591	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.004	0.005	14.899	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	85	TYR	0	-0.063	-0.037	13.801	0.009	0.009	0.000	0.000	0.000	0.000
82	A	86	TYR	0	0.019	0.014	16.764	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	87	LYS	1	0.888	0.980	19.711	0.052	0.052	0.000	0.000	0.000	0.000
84	A	88	SER	0	0.041	0.005	22.935	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	89	GLY	0	0.052	0.030	24.746	0.004	0.004	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.063	-0.019	28.244	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	91	LEU	0	0.070	0.026	30.586	0.001	0.001	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.034	-0.007	33.289	0.001	0.001	0.000	0.000	0.000	0.000
89	A	93	MET	0	0.015	0.015	35.200	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.012	-0.007	37.953	0.002	0.002	0.000	0.000	0.000	0.000
91	A	95	LYS	1	0.860	0.922	40.913	0.025	0.025	0.000	0.000	0.000	0.000
92	A	96	ALA	0	0.085	0.028	41.338	0.001	0.001	0.000	0.000	0.000	0.000
93	A	97	ASN	0	-0.053	-0.007	42.634	0.000	0.000	0.000	0.000	0.000	0.000
94	A	98	ASN	0	0.022	0.007	45.276	0.001	0.001	0.000	0.000	0.000	0.000
95	A	99	ASN	0	-0.011	-0.015	45.301	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.888	-0.929	47.262	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	101	VAL	0	-0.056	-0.021	42.845	0.001	0.001	0.000	0.000	0.000	0.000
98	A	102	LYS	1	0.939	0.940	41.365	0.023	0.023	0.000	0.000	0.000	0.000
99	A	103	SER	0	0.009	0.006	39.603	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.008	0.034	41.672	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.944	0.938	40.409	0.024	0.024	0.000	0.000	0.000	0.000
102	A	106	ASP	-1	-0.799	-0.906	46.473	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.037	-0.051	48.705	0.000	0.000	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.896	-0.935	51.503	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	109	GLY	0	-0.056	-0.029	52.132	0.000	0.000	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.811	0.963	47.364	0.020	0.020	0.000	0.000	0.000	0.000
107	A	111	VAL	0	0.009	0.008	46.611	0.001	0.001	0.000	0.000	0.000	0.000
108	A	112	VAL	0	-0.031	-0.013	40.948	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	ALA	0	0.022	0.018	41.617	0.001	0.001	0.000	0.000	0.000	0.000
110	A	114	VAL	0	0.019	0.004	37.809	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	115	LYS	1	0.957	0.979	32.079	0.037	0.037	0.000	0.000	0.000	0.000
112	A	116	SER	0	-0.009	-0.026	36.705	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	GLY	0	-0.006	-0.007	35.544	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	118	THR	0	-0.010	0.004	31.572	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.101	0.044	31.965	0.002	0.002	0.000	0.000	0.000	0.000
116	A	120	SER	0	-0.010	-0.021	33.356	0.002	0.002	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.016	-0.012	35.535	0.001	0.001	0.000	0.000	0.000	0.000
118	A	122	ASP	-1	-0.869	-0.935	36.047	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	123	TYR	0	0.040	0.012	35.758	0.001	0.001	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.006	-0.011	37.843	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.866	0.936	40.795	0.018	0.018	0.000	0.000	0.000	0.000
122	A	126	ALA	0	-0.018	0.009	40.636	0.001	0.001	0.000	0.000	0.000	0.000
123	A	127	ASN	0	0.000	0.003	38.656	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	ILE	0	-0.020	-0.009	40.632	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	129	LYS	1	0.929	0.979	44.524	0.016	0.016	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.005	0.000	45.042	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.852	0.930	47.961	0.015	0.015	0.000	0.000	0.000	0.000
128	A	132	ASP	-1	-0.882	-0.958	49.137	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.014	0.004	41.884	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.870	0.953	44.768	0.021	0.021	0.000	0.000	0.000	0.000
131	A	135	GLN	0	-0.006	-0.014	41.050	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	PHE	0	0.027	0.021	39.991	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	PRO	0	0.006	0.005	38.995	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	ASN	0	0.024	0.001	35.746	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	139	ILE	0	0.047	0.014	32.161	0.002	0.002	0.000	0.000	0.000	0.000
136	A	140	ASP	-1	-0.862	-0.923	35.549	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	141	ASN	0	0.009	-0.008	37.038	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.022	-0.010	38.203	0.001	0.001	0.000	0.000	0.000	0.000
139	A	143	TYR	0	0.018	-0.001	32.643	0.002	0.002	0.000	0.000	0.000	0.000
140	A	144	MET	0	0.013	0.028	39.557	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.844	-0.940	42.700	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.054	-0.025	40.395	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.017	0.018	43.233	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	THR	0	-0.030	0.010	44.407	0.001	0.001	0.000	0.000	0.000	0.000
145	A	149	ASN	0	0.023	0.001	47.251	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	ARG	1	0.868	0.938	47.981	0.021	0.021	0.000	0.000	0.000	0.000
147	A	151	ALA	0	0.019	0.017	44.086	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	ASP	-1	-0.818	-0.904	46.155	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	153	ALA	0	-0.034	-0.033	41.241	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.005	0.003	36.720	0.001	0.001	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.058	-0.025	35.882	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	HIS	0	0.019	0.003	30.782	0.003	0.003	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.792	-0.883	27.289	-0.054	-0.054	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.005	-0.016	26.653	0.000	0.000	0.000	0.000	0.000	0.000
155	A	159	PRO	0	0.046	0.016	23.961	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	160	ASN	0	-0.017	-0.020	26.097	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	161	ILE	0	-0.052	-0.016	28.428	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	LEU	0	-0.018	-0.011	26.911	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	TYR	0	0.044	0.017	25.895	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	164	PHE	0	0.023	0.021	28.591	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	ILE	0	-0.030	-0.027	31.779	0.002	0.002	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.873	0.954	26.483	0.083	0.083	0.000	0.000	0.000	0.000
163	A	167	THR	0	-0.058	-0.038	29.018	0.001	0.001	0.000	0.000	0.000	0.000
164	A	168	ALA	0	-0.014	-0.007	32.165	0.001	0.001	0.000	0.000	0.000	0.000
165	A	169	GLY	0	-0.040	-0.007	35.170	0.003	0.003	0.000	0.000	0.000	0.000
166	A	170	ASN	0	0.014	0.004	34.666	0.004	0.004	0.000	0.000	0.000	0.000
167	A	171	GLY	0	-0.034	-0.012	37.076	0.001	0.001	0.000	0.000	0.000	0.000
168	A	172	GLN	0	0.054	0.029	40.565	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	PHE	0	-0.033	-0.006	38.052	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	LYS	1	0.832	0.898	37.502	0.028	0.028	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.039	0.029	34.416	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.058	-0.035	36.312	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	GLY	0	0.001	0.004	36.502	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.821	-0.915	29.824	-0.045	-0.045	0.000	0.000	0.000	0.000
175	A	179	SER	0	-0.045	-0.027	28.585	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	LEU	0	-0.036	-0.016	30.769	0.002	0.002	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.912	-0.961	30.886	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	182	ALA	0	-0.022	-0.021	26.991	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	183	GLN	0	-0.018	0.007	23.581	0.003	0.003	0.000	0.000	0.000	0.000
180	A	184	GLN	0	0.002	-0.021	19.845	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	185	TYR	0	-0.002	0.001	16.833	0.006	0.006	0.000	0.000	0.000	0.000
182	A	186	GLY	0	0.024	-0.007	14.720	0.008	0.008	0.000	0.000	0.000	0.000
183	A	187	ILE	0	-0.005	0.010	7.975	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	188	ALA	0	-0.008	0.007	10.838	0.032	0.032	0.000	0.000	0.000	0.000
185	A	189	PHE	0	0.060	0.008	5.554	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	190	PRO	0	0.016	0.009	7.230	0.006	0.006	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.861	0.927	10.139	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	192	GLY	0	0.003	0.006	11.592	0.014	0.014	0.000	0.000	0.000	0.000
189	A	193	SER	0	-0.011	0.001	7.402	0.029	0.029	0.000	0.000	0.000	0.000
190	A	194	ASP	-1	-0.898	-0.961	9.060	0.086	0.086	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.771	-0.884	8.626	0.053	0.053	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.033	-0.016	3.164	-0.885	-0.098	0.096	-0.180	-0.703	0.001
193	A	197	ARG	1	0.881	0.966	6.901	-0.048	-0.048	0.000	0.000	0.000	0.000
194	A	198	ASP	-1	-0.897	-0.959	9.275	0.031	0.031	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.812	0.894	6.551	-0.081	-0.081	0.000	0.000	0.000	0.000
196	A	200	VAL	0	0.004	0.007	6.052	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	201	ASN	0	0.044	0.021	8.722	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	202	GLY	0	-0.012	-0.008	12.164	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.036	0.014	10.442	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.030	-0.015	12.347	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	205	LYS	1	0.928	0.963	13.911	0.010	0.010	0.000	0.000	0.000	0.000
202	A	206	THR	0	0.082	0.046	15.096	0.000	0.000	0.000	0.000	0.000	0.000
203	A	207	LEU	0	-0.015	-0.018	13.229	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	208	ARG	1	0.844	0.918	16.883	0.048	0.048	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.972	-0.974	19.794	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	210	ASN	0	-0.011	0.029	17.717	0.001	0.001	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.036	0.018	21.595	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	212	THR	0	-0.017	-0.037	16.678	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	213	TYR	0	-0.081	-0.060	17.186	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	214	ASN	0	-0.015	-0.016	19.208	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	215	GLU	-1	-0.866	-0.937	21.934	-0.074	-0.074	0.000	0.000	0.000	0.000
212	A	216	ILE	0	-0.011	0.000	15.974	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	217	TYR	0	0.015	-0.003	20.283	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	218	LYS	1	0.833	0.912	22.382	0.065	0.065	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.851	0.923	19.315	0.155	0.155	0.000	0.000	0.000	0.000
216	A	220	TRP	0	-0.026	-0.021	19.389	0.007	0.007	0.000	0.000	0.000	0.000
217	A	221	PHE	0	-0.005	-0.010	21.205	0.004	0.004	0.000	0.000	0.000	0.000
218	A	222	GLY	0	-0.040	-0.006	26.363	0.006	0.006	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.002	-0.004	28.028	0.006	0.006	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.882	-0.922	26.117	-0.058	-0.058	0.000	0.000	0.000	0.000

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