FMO DATABASE

FMODB ID: 494NN

Calculation Name: 2QHT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QHT

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLQ3

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2470172.755832
FMO2-HF: Nuclear repulsion	2390094.919164
FMO2-HF: Total energy	-80077.836668
FMO2-MP2: Total energy	-80316.063759

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:1:MET)

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

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.
-12.849	-9.982	8.135	-4.124	-6.877	0.014

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.002

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	3	PHE	0	-0.043	-0.020	3.817	-1.113	0.910	-0.031	-1.086	-0.906	-0.001
4	A	4	LEU	0	0.019	0.022	6.632	0.114	0.114	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.004	0.003	10.046	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.756	-0.841	13.204	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.791	-0.885	16.486	-0.119	-0.119	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.022	-0.022	19.462	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.008	0.016	22.263	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.029	-0.018	25.032	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.041	0.015	24.350	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.064	0.027	27.732	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.014	0.011	25.633	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.039	0.018	27.453	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.886	-0.958	27.775	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.044	0.022	23.965	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.022	-0.010	23.060	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.009	-0.008	23.551	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.071	-0.059	18.280	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.059	0.024	19.143	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.823	0.931	18.851	0.113	0.113	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.921	0.961	20.157	0.041	0.041	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.077	0.041	14.670	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.055	-0.036	15.280	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.933	0.964	15.889	0.075	0.075	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.871	-0.920	14.935	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.026	-0.006	10.124	0.014	0.014	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.056	-0.029	12.176	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.073	-0.031	14.702	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.012	0.005	11.143	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.066	-0.038	11.694	0.076	0.076	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.794	0.866	11.305	0.061	0.061	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.010	0.018	6.282	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.033	0.013	4.874	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.014	0.010	7.932	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.058	-0.023	10.923	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.009	0.008	13.052	0.038	0.038	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.000	-0.004	16.531	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.011	0.002	19.056	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.839	-0.923	22.726	-0.087	-0.087	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.005	0.013	25.105	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.059	0.025	28.703	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.762	0.851	32.050	0.049	0.049	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.028	-0.001	30.016	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.010	0.016	32.645	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.030	-0.005	28.615	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.017	0.001	31.566	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.013	0.011	29.568	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.887	0.912	24.119	0.159	0.159	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.864	0.928	30.765	0.111	0.111	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.003	0.019	33.284	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.017	-0.039	35.126	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.039	0.006	38.831	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.875	-0.906	41.629	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.062	-0.045	36.733	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.037	-0.009	37.842	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.003	0.018	40.967	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.005	0.002	43.690	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.062	0.016	44.188	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.737	-0.872	39.736	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.040	-0.026	42.633	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	TRP	0	0.082	0.049	42.014	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.003	-0.016	39.771	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.811	0.886	38.237	0.054	0.054	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.954	-0.962	41.957	-0.035	-0.035	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.053	-0.028	43.638	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.015	0.018	40.815	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.048	-0.027	36.379	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.847	-0.899	33.276	-0.060	-0.060	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.024	-0.029	35.109	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.075	-0.064	31.412	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.003	0.005	32.717	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.038	-0.023	27.286	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.857	-0.937	25.823	-0.120	-0.120	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.773	0.894	24.105	0.114	0.114	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.037	-0.020	24.443	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.028	0.009	26.244	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.782	-0.889	29.047	-0.095	-0.095	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.066	0.055	31.360	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.089	-0.051	27.925	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.046	-0.010	31.316	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	HIS	1	0.805	0.900	25.919	0.114	0.114	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.082	0.045	30.040	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.025	0.011	30.203	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.031	0.024	30.005	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.015	-0.007	26.572	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.000	0.001	20.743	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.026	-0.016	22.085	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.038	0.016	18.443	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.069	-0.073	17.500	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.014	0.020	12.835	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.020	0.017	13.007	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.040	-0.001	9.188	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.035	0.023	7.692	0.063	0.063	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.006	0.004	9.817	-0.105	-0.105	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.002	0.007	12.082	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.964	0.949	14.366	0.278	0.278	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.856	-0.904	14.808	-0.400	-0.400	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.044	0.016	15.811	-0.035	-0.035	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.967	0.970	17.929	0.178	0.178	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.870	0.930	11.633	0.635	0.635	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.064	0.036	12.013	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.016	-0.015	15.113	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.980	0.999	18.231	0.296	0.296	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.004	0.008	10.576	0.055	0.055	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.002	0.006	15.424	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.922	-0.983	16.685	-0.214	-0.214	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.897	-0.950	16.560	-0.242	-0.242	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.005	0.008	14.887	0.021	0.021	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.001	-0.022	16.780	0.038	0.038	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.015	-0.007	20.309	0.028	0.028	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.837	0.908	15.733	0.276	0.276	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.011	0.003	18.814	0.024	0.024	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.038	-0.021	21.101	0.023	0.023	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.046	0.024	22.719	0.017	0.017	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.012	0.014	23.021	0.015	0.015	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.116	-0.091	23.836	0.009	0.009	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.008	0.006	26.988	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.056	-0.023	27.744	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.025	0.013	27.175	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.024	-0.017	25.469	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.025	-0.019	25.774	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.066	0.030	23.101	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.029	0.002	25.811	0.012	0.012	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.012	-0.017	28.080	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.014	-0.001	30.010	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	TYR	0	-0.046	-0.007	30.356	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.039	0.024	26.596	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.031	-0.015	24.964	0.012	0.012	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.013	0.008	22.754	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.027	-0.013	26.038	0.014	0.014	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.054	0.020	28.966	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.029	0.019	31.241	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.834	-0.904	33.692	-0.069	-0.069	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.794	-0.900	34.188	-0.074	-0.074	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.886	0.940	28.509	0.119	0.119	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.014	0.004	26.652	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.016	0.005	22.323	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.014	0.013	25.962	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.032	-0.003	20.562	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.015	-0.005	22.450	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.007	0.017	18.200	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.011	-0.020	20.074	0.021	0.021	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.002	-0.003	16.769	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.818	0.899	18.350	0.147	0.147	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.766	-0.874	17.922	-0.144	-0.144	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.012	0.007	15.581	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.026	0.020	12.578	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.031	-0.033	13.837	0.026	0.026	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.047	0.000	15.637	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.012	0.000	17.957	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.007	-0.007	18.453	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	153	PHE	0	-0.015	-0.003	16.306	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.004	0.001	21.311	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.052	0.017	22.393	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.002	0.015	24.807	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.022	0.015	25.623	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	ASN	0	-0.009	-0.031	28.625	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.045	-0.023	30.283	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.811	-0.889	32.622	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.051	-0.045	33.027	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.022	0.007	36.297	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.721	-0.795	36.507	-0.057	-0.057	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.056	-0.039	30.814	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.045	-0.024	36.920	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.013	0.009	39.373	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.038	0.005	34.309	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.020	0.005	38.652	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.026	0.030	34.463	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	CYS	0	0.000	0.003	36.003	0.005	0.005	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.013	-0.005	35.460	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.026	-0.023	34.531	0.003	0.003	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.841	0.912	34.111	0.073	0.073	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.018	0.013	34.593	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.806	0.875	36.317	0.062	0.062	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.066	0.041	37.004	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.035	0.002	33.149	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.014	-0.007	31.615	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.051	0.016	30.505	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.012	0.001	25.553	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.791	-0.872	30.261	-0.053	-0.053	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.803	0.901	33.370	0.075	0.075	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.075	-0.042	30.716	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.034	-0.016	29.796	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.003	0.017	34.432	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.924	0.963	31.407	0.055	0.055	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.857	0.914	33.468	0.050	0.050	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.016	0.002	27.420	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.031	0.017	27.743	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	MET	0	0.028	0.017	25.200	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.920	-0.956	23.588	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.777	-0.866	22.458	-0.083	-0.083	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.014	0.007	22.092	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.836	0.895	19.820	0.078	0.078	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.028	0.022	18.111	-0.036	-0.036	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.802	0.885	17.291	0.066	0.066	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.006	0.003	16.381	-0.033	-0.033	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.007	0.002	12.622	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.006	0.000	12.642	-0.104	-0.104	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.002	0.010	13.132	-0.051	-0.051	0.000	0.000	0.000	0.000
201	A	201	PHE	0	0.002	-0.022	11.229	-0.034	-0.034	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.015	-0.001	8.578	-0.174	-0.174	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.845	-0.905	8.537	-0.464	-0.464	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.060	-0.026	10.619	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.076	-0.058	7.491	0.053	0.053	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.015	0.034	6.609	-0.291	-0.291	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.100	-0.039	2.425	-1.882	-1.329	1.417	-0.387	-1.583	-0.006
208	A	208	ARG	1	0.851	0.881	2.492	-9.903	-9.612	6.749	-2.651	-4.388	0.021
209	A	209	PRO	0	-0.011	0.007	5.938	-0.138	-0.138	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.019	0.004	8.343	0.158	0.158	0.000	0.000	0.000	0.000

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