FMO DATABASE

FMODB ID: 7G9GK

Calculation Name: 4FLE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FLE

Chain ID: A

ChEMBL ID:

UniProt ID: A1JQU0

Base Structure: X-ray

Registration Date: 2023-06-20

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2206606.328794
FMO2-HF: Nuclear repulsion	2130542.823217
FMO2-HF: Total energy	-76063.505577
FMO2-MP2: Total energy	-76287.599713

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-26.364	-18.226	17.613	-12.299	-13.452	-0.046

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / 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	5	LEU	0	-0.009	-0.011	3.805	-1.404	1.186	-0.021	-1.367	-1.203	0.005
4	A	6	LEU	0	0.016	0.006	6.093	0.055	0.055	0.000	0.000	0.000	0.000
5	A	7	TYR	0	0.001	-0.019	9.289	0.084	0.084	0.000	0.000	0.000	0.000
6	A	8	ILE	0	0.027	0.011	12.372	0.011	0.011	0.000	0.000	0.000	0.000
7	A	9	HIS	0	0.011	0.002	15.631	0.012	0.012	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.028	0.006	18.891	0.001	0.001	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.077	0.021	22.249	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	12	ASN	0	0.022	0.028	25.734	0.001	0.001	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.006	0.018	22.398	0.000	0.000	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.046	0.005	21.598	0.002	0.002	0.000	0.000	0.000	0.000
13	A	15	PRO	0	0.024	0.007	17.682	0.001	0.001	0.000	0.000	0.000	0.000
14	A	16	SER	0	-0.020	-0.006	18.639	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.050	-0.005	19.096	0.014	0.014	0.000	0.000	0.000	0.000
16	A	18	ALA	0	0.065	0.020	19.487	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.870	0.933	17.503	0.154	0.154	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.029	0.027	15.086	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	21	THR	0	0.022	0.010	14.740	0.001	0.001	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.022	-0.024	16.396	0.007	0.007	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.028	0.018	10.192	0.014	0.014	0.000	0.000	0.000	0.000
22	A	24	LYS	1	1.000	0.982	11.564	0.177	0.177	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.062	-0.028	12.308	0.030	0.030	0.000	0.000	0.000	0.000
24	A	26	TRP	0	0.046	0.023	9.360	0.012	0.012	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.017	-0.010	6.614	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	28	GLN	0	-0.032	0.009	9.292	0.041	0.041	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.046	-0.022	11.511	0.017	0.017	0.000	0.000	0.000	0.000
28	A	30	HIS	0	-0.077	-0.052	10.758	0.021	0.021	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.017	-0.005	5.448	-0.211	-0.211	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.020	0.013	6.700	0.271	0.271	0.000	0.000	0.000	0.000
31	A	33	HIS	0	-0.022	-0.016	4.453	-0.247	-0.158	-0.001	-0.007	-0.080	0.000
32	A	34	ILE	0	-0.026	0.012	2.079	-3.393	-2.347	4.200	-2.182	-3.065	0.014
33	A	35	GLU	-1	-0.892	-0.943	3.838	-2.916	-2.201	0.014	-0.199	-0.529	0.001
34	A	36	MET	0	-0.043	-0.011	5.795	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	37	GLN	0	0.019	0.004	8.576	-0.068	-0.068	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.037	-0.015	10.528	0.032	0.032	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.011	0.015	13.442	0.040	0.040	0.000	0.000	0.000	0.000
38	A	40	GLN	0	-0.026	-0.027	16.295	0.016	0.016	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.014	-0.023	17.417	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	PRO	0	0.016	0.028	21.078	0.011	0.011	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.025	-0.019	24.461	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	44	TYR	0	-0.006	-0.001	27.074	0.006	0.006	0.000	0.000	0.000	0.000
43	A	45	PRO	0	0.017	-0.004	24.982	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.056	0.034	23.988	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.853	-0.937	23.613	-0.102	-0.102	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.018	-0.023	21.244	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.014	-0.015	19.531	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.927	-0.949	18.923	-0.122	-0.122	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.032	-0.008	17.165	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.048	-0.034	14.915	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.898	-0.958	14.074	-0.174	-0.174	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.011	-0.009	14.565	0.006	0.006	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.032	-0.004	10.276	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.014	-0.010	9.999	-0.085	-0.085	0.000	0.000	0.000	0.000
55	A	57	MET	0	-0.022	-0.011	9.892	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.935	-0.950	10.806	-0.177	-0.177	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.851	0.907	5.488	1.125	1.125	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.018	0.001	6.078	0.052	0.052	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.052	-0.007	8.315	0.076	0.076	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.047	-0.024	3.415	-0.240	-0.026	0.015	-0.089	-0.141	0.000
61	A	63	SER	0	0.024	0.016	2.135	-1.021	-0.947	2.426	-1.218	-1.282	0.001
62	A	64	ILE	0	0.039	0.015	2.335	-4.628	-3.169	4.029	-3.093	-2.394	-0.030
63	A	65	GLY	0	0.025	0.020	4.729	0.280	0.344	-0.001	-0.009	-0.053	0.000
64	A	66	ILE	0	-0.037	-0.017	6.576	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.003	0.014	9.744	0.044	0.044	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.037	0.015	12.355	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.031	-0.003	15.832	0.011	0.011	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.022	0.003	19.133	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.002	-0.004	21.984	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.056	0.027	18.799	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	73	GLY	0	-0.008	-0.007	17.839	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.027	-0.016	18.968	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.003	-0.010	18.175	0.002	0.002	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.023	0.007	14.632	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	77	THR	0	0.022	0.017	15.565	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	78	TRP	0	0.011	0.008	18.055	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.013	-0.019	13.897	0.007	0.007	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.069	-0.033	13.720	0.019	0.019	0.000	0.000	0.000	0.000
79	A	81	GLN	0	0.023	0.014	14.752	0.026	0.026	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.908	0.963	17.914	0.121	0.121	0.000	0.000	0.000	0.000
81	A	83	PHE	0	-0.034	-0.031	13.830	0.023	0.023	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.023	-0.004	13.612	0.010	0.010	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.020	-0.005	8.694	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.016	0.025	8.391	0.034	0.034	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.047	0.001	9.979	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.028	-0.004	11.815	0.037	0.037	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.025	-0.009	13.904	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.009	-0.019	16.579	0.014	0.014	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.007	-0.014	19.197	0.005	0.005	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.021	-0.005	20.397	0.003	0.003	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.004	0.004	22.315	0.011	0.011	0.000	0.000	0.000	0.000
92	A	94	VAL	0	0.033	0.007	24.290	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.871	0.931	26.376	0.075	0.075	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.030	0.025	25.607	0.005	0.005	0.000	0.000	0.000	0.000
95	A	97	PHE	0	-0.001	-0.003	28.571	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.892	-0.947	31.138	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.045	0.025	30.012	0.002	0.002	0.000	0.000	0.000	0.000
98	A	100	LEU	0	-0.005	-0.019	28.296	0.001	0.001	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.037	-0.018	32.441	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.907	-0.945	35.703	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.104	-0.057	30.370	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.051	-0.013	35.135	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	GLY	0	0.032	0.024	37.053	0.003	0.003	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.989	-1.000	36.713	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.034	-0.013	32.997	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLN	0	0.006	-0.023	33.035	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	ASN	0	-0.003	0.027	25.632	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	PRO	0	-0.036	-0.024	29.212	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	TYR	0	0.011	-0.005	25.430	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.028	0.000	25.463	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.003	0.003	28.216	0.004	0.004	0.000	0.000	0.000	0.000
112	A	114	GLN	0	-0.010	-0.008	27.397	0.007	0.007	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.936	0.965	31.418	0.051	0.051	0.000	0.000	0.000	0.000
114	A	116	TYR	0	-0.022	-0.033	30.008	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.030	0.014	34.073	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.028	0.002	30.967	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.835	-0.957	34.236	-0.050	-0.050	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.052	-0.001	34.596	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.914	0.970	32.770	0.059	0.059	0.000	0.000	0.000	0.000
120	A	122	HIS	0	0.070	0.063	30.753	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.015	0.017	30.262	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	124	TYR	0	-0.067	-0.028	31.322	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.849	-0.940	28.127	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.019	-0.004	24.955	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.898	0.952	27.070	0.062	0.062	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.031	-0.015	28.794	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	MET	0	-0.048	-0.006	21.635	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	GLN	0	0.010	0.006	24.300	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	131	ILE	0	0.022	0.025	21.390	0.006	0.006	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.965	-0.971	25.555	-0.066	-0.066	0.000	0.000	0.000	0.000
131	A	133	LYS	1	0.919	0.952	26.825	0.070	0.070	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.002	0.007	21.101	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.880	-0.948	20.774	-0.099	-0.099	0.000	0.000	0.000	0.000
134	A	136	SER	0	-0.020	-0.013	17.756	0.012	0.012	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.011	-0.009	17.962	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.902	-0.942	17.302	-0.138	-0.138	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.068	-0.012	12.650	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.001	-0.006	13.705	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	141	TRP	0	-0.064	-0.032	13.805	0.004	0.004	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.028	-0.003	16.774	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.005	0.004	16.608	0.007	0.007	0.000	0.000	0.000	0.000
142	A	144	GLN	0	0.036	-0.002	20.343	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	145	GLN	0	0.034	0.036	23.922	0.008	0.008	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.018	-0.027	26.856	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.044	-0.018	30.125	0.004	0.004	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.833	-0.906	27.372	-0.100	-0.100	0.000	0.000	0.000	0.000
147	A	149	GLU	-1	-0.925	-0.961	29.956	-0.063	-0.063	0.000	0.000	0.000	0.000
148	A	150	VAL	0	-0.090	-0.033	29.229	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.059	-0.036	26.034	0.001	0.001	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.837	-0.914	30.145	-0.072	-0.072	0.000	0.000	0.000	0.000
151	A	153	TYR	0	0.040	-0.007	28.501	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	154	ARG	1	0.897	0.963	28.851	0.059	0.059	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.017	0.009	29.355	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.038	0.021	24.630	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.017	-0.008	25.699	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.000	0.000	27.367	0.000	0.000	0.000	0.000	0.000	0.000
157	A	159	TYR	0	-0.047	-0.046	22.692	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.001	-0.032	20.140	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	THR	0	-0.007	0.013	23.652	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.096	-0.044	23.565	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	CYS	0	-0.008	0.018	19.623	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.969	1.008	15.182	0.254	0.254	0.000	0.000	0.000	0.000
163	A	165	GLN	0	-0.042	-0.051	20.155	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	166	THR	0	-0.043	-0.011	20.599	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	167	VAL	0	-0.004	-0.001	22.499	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.830	-0.864	23.698	-0.121	-0.121	0.000	0.000	0.000	0.000
167	A	169	SER	0	0.011	-0.004	27.230	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	GLY	0	-0.012	0.008	30.376	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	GLY	0	0.038	0.018	28.362	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.043	0.000	27.415	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	HIS	0	0.036	0.013	25.657	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.042	-0.004	24.494	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	175	PHE	0	0.041	0.031	20.996	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	176	VAL	0	-0.050	-0.033	23.300	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.050	0.029	22.885	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	178	PHE	0	0.004	-0.011	14.668	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.856	-0.939	17.140	-0.140	-0.140	0.000	0.000	0.000	0.000
178	A	180	HIS	0	-0.046	-0.007	16.896	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	181	TYR	0	-0.060	-0.109	15.774	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.008	0.021	12.456	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	183	SER	0	0.028	0.003	10.936	-0.076	-0.076	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.029	0.011	11.003	-0.078	-0.078	0.000	0.000	0.000	0.000
183	A	185	ILE	0	0.012	0.027	9.663	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.008	0.016	5.335	-0.056	-0.056	0.000	0.000	0.000	0.000
185	A	187	THR	0	-0.093	-0.060	7.098	-0.260	-0.260	0.000	0.000	0.000	0.000
186	A	188	PHE	0	-0.025	-0.017	9.437	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.053	-0.022	6.467	0.035	0.035	0.000	0.000	0.000	0.000
188	A	190	GLY	0	0.013	0.024	6.380	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.039	-0.023	2.107	-1.786	-0.416	2.150	-1.250	-2.270	0.002
190	A	192	ALA	0	0.014	0.012	1.968	-12.594	-12.133	4.803	-2.875	-2.389	-0.039
191	A	193	THR	0	0.010	-0.008	4.655	0.608	0.664	-0.001	-0.010	-0.046	0.000
192	A	194	ALA	0	0.048	0.002	7.627	0.096	0.096	0.000	0.000	0.000	0.000
193	A	195	LEU	0	-0.085	-0.019	9.136	0.026	0.026	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.864	-0.935	10.909	0.662	0.662	0.000	0.000	0.000	0.000
195	A	197	HIS	0	-0.128	-0.045	10.348	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)