FMO DATABASE

FMODB ID: 6NQ4Z

Calculation Name: 3D7L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D7L

Chain ID: A

ChEMBL ID:

UniProt ID: Q92AH8

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2101964.992035
FMO2-HF: Nuclear repulsion	2027369.716316
FMO2-HF: Total energy	-74595.275719
FMO2-MP2: Total energy	-74812.810399

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2: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.
-4.101	0.298	-0.114	-1.622	-2.663	-0.006

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.033

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	0	ALA	0	0.006	0.033	3.600	-3.031	1.019	-0.121	-1.545	-2.384	-0.006
4	A	1	MET	0	0.023	0.014	5.545	-0.967	-0.967	0.000	0.000	0.000	0.000
5	A	2	LYS	1	0.867	0.921	3.332	1.095	1.444	0.007	-0.077	-0.279	0.000
6	A	3	ILE	0	-0.009	-0.011	7.944	0.093	0.093	0.000	0.000	0.000	0.000
7	A	4	LEU	0	0.036	0.027	11.674	0.077	0.077	0.000	0.000	0.000	0.000
8	A	5	LEU	0	-0.042	-0.023	13.586	0.001	0.001	0.000	0.000	0.000	0.000
9	A	6	ILE	0	0.051	0.014	17.035	0.034	0.034	0.000	0.000	0.000	0.000
10	A	7	GLY	0	-0.008	-0.022	19.830	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	8	ALA	0	-0.010	-0.007	19.394	0.001	0.001	0.000	0.000	0.000	0.000
12	A	9	SER	0	0.003	0.006	21.525	0.003	0.003	0.000	0.000	0.000	0.000
13	A	10	GLY	0	-0.012	0.007	24.403	0.005	0.005	0.000	0.000	0.000	0.000
14	A	11	THR	0	0.025	-0.003	26.349	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	12	LEU	0	0.032	0.018	25.758	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.041	0.016	23.035	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	14	SER	0	0.029	0.022	22.206	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	15	ALA	0	-0.019	-0.010	23.007	0.000	0.000	0.000	0.000	0.000	0.000
19	A	16	VAL	0	-0.013	-0.019	19.692	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	17	LYS	1	0.853	0.909	17.236	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.842	-0.895	18.522	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.788	0.873	20.183	0.094	0.094	0.000	0.000	0.000	0.000
23	A	20	LEU	0	0.006	-0.005	15.766	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	21	GLU	-1	-0.800	-0.877	14.660	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	22	LYS	1	0.736	0.854	14.646	0.059	0.059	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.792	0.882	13.663	0.207	0.207	0.000	0.000	0.000	0.000
27	A	24	ALA	0	-0.005	0.015	10.410	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.810	-0.876	5.835	-0.175	-0.175	0.000	0.000	0.000	0.000
29	A	26	VAL	0	-0.059	-0.039	9.636	-0.125	-0.125	0.000	0.000	0.000	0.000
30	A	27	ILE	0	0.024	0.026	8.598	0.069	0.069	0.000	0.000	0.000	0.000
31	A	28	THR	0	-0.061	-0.073	12.994	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	29	ALA	0	0.059	0.025	16.756	0.024	0.024	0.000	0.000	0.000	0.000
33	A	30	GLY	0	0.031	0.011	18.883	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.814	0.912	22.683	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	32	HIS	0	0.003	-0.014	25.633	0.008	0.008	0.000	0.000	0.000	0.000
36	A	33	SER	0	-0.010	-0.001	23.524	0.006	0.006	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.016	0.009	19.680	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.840	-0.873	14.647	0.089	0.089	0.000	0.000	0.000	0.000
39	A	36	VAL	0	-0.010	-0.004	15.253	0.021	0.021	0.000	0.000	0.000	0.000
40	A	37	THR	0	-0.021	-0.011	18.026	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	38	VAL	0	-0.012	-0.015	20.618	0.003	0.003	0.000	0.000	0.000	0.000
42	A	39	ASP	-1	-0.816	-0.892	22.656	0.002	0.002	0.000	0.000	0.000	0.000
43	A	40	ILE	0	0.016	-0.009	23.284	0.000	0.000	0.000	0.000	0.000	0.000
44	A	41	THR	0	-0.033	-0.015	25.671	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	42	ASN	0	-0.021	-0.011	27.451	0.003	0.003	0.000	0.000	0.000	0.000
46	A	43	ILE	0	0.070	0.020	25.353	0.002	0.002	0.000	0.000	0.000	0.000
47	A	44	ASP	-1	-0.837	-0.911	24.148	0.046	0.046	0.000	0.000	0.000	0.000
48	A	45	SER	0	-0.010	0.002	23.318	0.009	0.009	0.000	0.000	0.000	0.000
49	A	46	ILE	0	-0.037	-0.010	20.372	0.005	0.005	0.000	0.000	0.000	0.000
50	A	47	LYS	1	0.958	0.975	19.554	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	48	LYS	1	0.907	0.952	18.841	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	49	MET	0	0.004	0.027	16.683	0.016	0.016	0.000	0.000	0.000	0.000
53	A	50	TYR	0	-0.043	-0.065	14.465	0.001	0.001	0.000	0.000	0.000	0.000
54	A	51	GLU	-1	-0.969	-0.969	13.774	0.159	0.159	0.000	0.000	0.000	0.000
55	A	52	GLN	0	-0.068	-0.040	14.120	0.038	0.038	0.000	0.000	0.000	0.000
56	A	53	VAL	0	-0.046	-0.013	10.656	0.055	0.055	0.000	0.000	0.000	0.000
57	A	54	GLY	0	0.009	0.024	9.490	0.101	0.101	0.000	0.000	0.000	0.000
58	A	55	LYS	1	0.845	0.907	7.303	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	56	VAL	0	-0.023	-0.007	6.915	-0.119	-0.119	0.000	0.000	0.000	0.000
60	A	57	ASP	-1	-0.781	-0.877	6.926	-2.276	-2.276	0.000	0.000	0.000	0.000
61	A	58	ALA	0	-0.025	-0.015	9.634	0.150	0.150	0.000	0.000	0.000	0.000
62	A	59	ILE	0	0.001	0.024	12.858	0.015	0.015	0.000	0.000	0.000	0.000
63	A	60	VAL	0	-0.025	-0.026	15.382	0.012	0.012	0.000	0.000	0.000	0.000
64	A	61	SER	0	-0.010	-0.011	18.279	0.024	0.024	0.000	0.000	0.000	0.000
65	A	62	ALA	0	-0.001	0.012	21.545	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	63	THR	0	-0.045	-0.034	23.452	0.013	0.013	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.030	0.020	25.912	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	65	SER	0	-0.054	-0.031	28.667	0.001	0.001	0.000	0.000	0.000	0.000
69	A	66	ALA	0	0.029	-0.015	32.293	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	67	THR	0	-0.014	-0.009	35.595	0.002	0.002	0.000	0.000	0.000	0.000
71	A	68	PHE	0	-0.011	0.007	37.307	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	69	SER	0	0.040	0.007	41.524	0.003	0.003	0.000	0.000	0.000	0.000
73	A	70	PRO	0	0.020	0.033	44.987	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	71	LEU	0	0.048	0.013	46.625	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	THR	0	0.003	-0.008	48.241	0.000	0.000	0.000	0.000	0.000	0.000
76	A	73	GLU	-1	-0.922	-0.964	48.702	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	74	LEU	0	-0.085	-0.033	42.384	0.001	0.001	0.000	0.000	0.000	0.000
78	A	75	THR	0	0.007	-0.016	46.356	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	76	PRO	0	0.041	0.005	44.154	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	77	GLU	-1	-0.829	-0.899	42.532	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	78	LYS	1	0.874	0.945	41.452	0.009	0.009	0.000	0.000	0.000	0.000
82	A	79	ASN	0	0.037	0.013	40.186	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	80	ALA	0	0.019	0.010	38.404	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	81	VAL	0	0.013	0.021	36.036	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	82	THR	0	0.024	-0.003	34.756	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	83	ILE	0	-0.027	-0.005	33.534	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	84	SER	0	-0.025	-0.005	32.423	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	85	SER	0	0.017	0.014	29.889	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	86	LYS	1	0.796	0.904	29.184	0.046	0.046	0.000	0.000	0.000	0.000
90	A	87	LEU	0	0.000	0.016	29.398	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	88	GLY	0	0.036	0.004	29.084	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	89	GLY	0	0.034	0.022	27.051	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	90	GLN	0	-0.019	-0.018	24.544	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	91	ILE	0	0.017	0.013	23.996	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	92	ASN	0	0.000	-0.012	24.523	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	93	LEU	0	-0.016	0.007	19.840	0.002	0.002	0.000	0.000	0.000	0.000
97	A	94	VAL	0	0.007	0.022	19.708	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	95	LEU	0	-0.022	-0.020	20.538	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.053	-0.033	20.805	0.008	0.008	0.000	0.000	0.000	0.000
100	A	97	GLY	0	0.042	0.027	16.911	0.014	0.014	0.000	0.000	0.000	0.000
101	A	98	ILE	0	0.003	0.003	15.622	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	99	ASP	-1	-0.899	-0.946	15.315	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	100	SER	0	-0.051	-0.018	12.446	0.040	0.040	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.014	0.014	11.144	-0.066	-0.066	0.000	0.000	0.000	0.000
105	A	102	ASN	0	-0.033	-0.034	5.811	0.521	0.521	0.000	0.000	0.000	0.000
106	A	103	ASP	-1	-0.835	-0.929	10.084	-0.326	-0.326	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.834	0.915	11.811	0.265	0.265	0.000	0.000	0.000	0.000
108	A	105	GLY	0	0.062	0.056	12.696	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	106	SER	0	-0.062	-0.038	13.322	0.095	0.095	0.000	0.000	0.000	0.000
110	A	107	PHE	0	0.091	0.042	15.570	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	108	THR	0	-0.036	-0.008	18.392	0.006	0.006	0.000	0.000	0.000	0.000
112	A	109	LEU	0	0.020	0.019	20.771	0.007	0.007	0.000	0.000	0.000	0.000
113	A	110	THR	0	0.026	-0.013	23.697	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	111	THR	0	-0.019	-0.015	26.676	0.006	0.006	0.000	0.000	0.000	0.000
115	A	112	GLY	0	0.026	0.000	30.298	0.004	0.004	0.000	0.000	0.000	0.000
116	A	113	ILE	0	0.057	0.025	33.274	0.000	0.000	0.000	0.000	0.000	0.000
117	A	114	MET	0	-0.004	0.024	36.415	0.002	0.002	0.000	0.000	0.000	0.000
118	A	115	MET	0	-0.092	-0.042	33.138	0.002	0.002	0.000	0.000	0.000	0.000
119	A	116	GLU	-1	-0.935	-0.962	37.968	-0.053	-0.053	0.000	0.000	0.000	0.000
120	A	117	ASP	-1	-0.908	-0.949	39.900	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	118	PRO	0	-0.058	-0.027	42.016	0.001	0.001	0.000	0.000	0.000	0.000
122	A	119	ILE	0	0.065	0.041	41.389	0.001	0.001	0.000	0.000	0.000	0.000
123	A	120	VAL	0	0.024	-0.009	44.829	0.000	0.000	0.000	0.000	0.000	0.000
124	A	121	GLN	0	-0.017	-0.019	44.436	0.000	0.000	0.000	0.000	0.000	0.000
125	A	122	GLY	0	0.062	0.036	41.331	0.000	0.000	0.000	0.000	0.000	0.000
126	A	123	ALA	0	-0.006	-0.005	40.677	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	124	SER	0	0.019	0.009	39.385	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	125	ALA	0	0.036	0.001	36.413	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	126	ALA	0	0.014	0.022	36.016	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	127	MET	0	-0.012	0.003	37.072	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	128	ALA	0	-0.003	-0.011	32.904	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	129	ASN	0	-0.007	0.007	32.340	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	130	GLY	0	0.089	0.050	32.789	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	131	ALA	0	-0.021	-0.011	33.241	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	132	VAL	0	0.003	0.003	27.346	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	133	THR	0	-0.014	-0.026	28.874	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	134	ALA	0	-0.024	-0.011	30.327	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	135	PHE	0	0.008	-0.003	24.659	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	136	ALA	0	0.034	0.017	25.799	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	137	LYS	1	0.867	0.926	26.603	0.085	0.085	0.000	0.000	0.000	0.000
141	A	138	SER	0	0.017	0.007	28.991	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	139	ALA	0	0.032	0.010	24.715	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	140	ALA	0	-0.027	-0.009	24.024	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	141	ILE	0	-0.083	-0.036	24.650	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	142	GLU	-1	-0.948	-0.971	25.692	-0.082	-0.082	0.000	0.000	0.000	0.000
146	A	143	MET	0	-0.053	0.003	20.182	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	144	PRO	0	0.016	0.015	18.577	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	145	ARG	1	0.834	0.877	12.785	0.270	0.270	0.000	0.000	0.000	0.000
149	A	146	GLY	0	-0.041	-0.018	16.051	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	147	ILE	0	-0.015	0.011	14.862	-0.029	-0.029	0.000	0.000	0.000	0.000
151	A	148	ARG	1	0.812	0.911	16.621	0.359	0.359	0.000	0.000	0.000	0.000
152	A	149	ILE	0	0.018	0.005	18.955	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	150	ASN	0	-0.044	-0.012	21.532	0.026	0.026	0.000	0.000	0.000	0.000
154	A	151	THR	0	0.013	0.009	23.515	0.003	0.003	0.000	0.000	0.000	0.000
155	A	152	VAL	0	-0.002	0.006	24.493	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	153	SER	0	0.014	0.004	27.209	0.006	0.006	0.000	0.000	0.000	0.000
157	A	154	PRO	0	-0.015	-0.003	29.413	0.001	0.001	0.000	0.000	0.000	0.000
158	A	155	ASN	0	0.102	0.037	31.948	0.004	0.004	0.000	0.000	0.000	0.000
159	A	156	VAL	0	0.005	0.005	34.248	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	157	LEU	0	-0.026	-0.025	30.602	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	158	GLU	-1	-0.846	-0.944	34.854	-0.025	-0.025	0.000	0.000	0.000	0.000
162	A	159	GLU	-1	-0.809	-0.913	32.049	-0.028	-0.028	0.000	0.000	0.000	0.000
163	A	160	SER	0	-0.087	-0.058	34.378	0.003	0.003	0.000	0.000	0.000	0.000
164	A	161	TRP	0	0.042	0.025	36.733	0.000	0.000	0.000	0.000	0.000	0.000
165	A	162	ASP	-1	-0.862	-0.933	40.038	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	163	LYS	1	0.830	0.926	36.195	0.016	0.016	0.000	0.000	0.000	0.000
167	A	164	LEU	0	-0.060	-0.050	36.713	0.000	0.000	0.000	0.000	0.000	0.000
168	A	165	GLU	-1	-0.872	-0.915	41.237	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	166	PRO	0	0.043	0.022	43.966	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	167	PHE	0	-0.086	-0.040	42.585	0.000	0.000	0.000	0.000	0.000	0.000
171	A	168	PHE	0	-0.094	-0.059	38.729	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	169	GLU	-1	-0.874	-0.930	43.948	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	170	GLY	0	-0.013	-0.008	47.217	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	171	PHE	0	-0.045	-0.019	40.849	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	172	LEU	0	-0.023	-0.014	41.044	0.002	0.002	0.000	0.000	0.000	0.000
176	A	173	PRO	0	-0.030	0.001	38.012	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	174	VAL	0	-0.042	-0.023	33.291	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	175	PRO	0	0.043	0.036	32.274	0.000	0.000	0.000	0.000	0.000	0.000
179	A	176	ALA	0	0.035	-0.002	28.850	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	177	ALA	0	0.020	0.004	27.348	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	178	LYS	1	0.903	0.955	27.597	0.042	0.042	0.000	0.000	0.000	0.000
182	A	179	VAL	0	0.036	0.011	27.328	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	180	ALA	0	0.021	0.014	23.871	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	181	ARG	1	0.933	0.969	23.340	0.053	0.053	0.000	0.000	0.000	0.000
185	A	182	ALA	0	-0.009	0.009	24.078	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	183	PHE	0	0.054	0.012	20.876	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.777	-0.850	19.474	-0.157	-0.157	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.840	0.923	19.792	0.113	0.113	0.000	0.000	0.000	0.000
189	A	186	SER	0	-0.039	-0.019	20.398	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	187	VAL	0	0.041	0.020	14.639	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	188	PHE	0	0.003	-0.019	13.771	-0.040	-0.040	0.000	0.000	0.000	0.000
192	A	189	GLY	0	-0.021	0.017	17.489	0.006	0.006	0.000	0.000	0.000	0.000
193	A	190	ALA	0	0.011	-0.011	18.875	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	191	GLN	0	-0.038	-0.023	20.899	0.008	0.008	0.000	0.000	0.000	0.000
195	A	192	THR	0	0.060	0.020	22.232	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	193	GLY	0	0.075	0.045	24.031	0.012	0.012	0.000	0.000	0.000	0.000
197	A	194	GLU	-1	-0.921	-0.939	26.076	-0.103	-0.103	0.000	0.000	0.000	0.000
198	A	195	SER	0	-0.008	-0.010	27.098	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	196	TYR	0	-0.018	-0.030	23.719	0.001	0.001	0.000	0.000	0.000	0.000
200	A	197	GLN	0	-0.005	0.004	29.111	0.002	0.002	0.000	0.000	0.000	0.000
201	A	198	VAL	0	-0.068	-0.034	29.356	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	199	TYR	0	0.054	0.036	32.581	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)