FMO DATABASE

FMODB ID: 2N4MR

Calculation Name: 2CV9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CV9

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKL8

Base Structure: X-ray

Registration Date: 2023-09-22

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3369167.927475
FMO2-HF: Nuclear repulsion	3271826.058509
FMO2-HF: Total energy	-97341.868966
FMO2-MP2: Total energy	-97629.473984

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.
-29.178	-21.663	32.35	-15.695	-24.165	-0.097

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 : 0.035 / q_NPA : 0.037

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	VAL	0	0.019	0.002	2.940	-1.022	0.809	2.334	-1.264	-2.901	0.009
4	A	4	LEU	0	-0.002	-0.007	5.317	-1.052	-1.008	0.000	-0.024	-0.019	0.000
5	A	5	PHE	0	-0.012	-0.005	9.118	0.010	0.010	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.001	-0.026	10.923	-0.128	-0.128	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.026	0.001	14.512	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.798	-0.922	17.004	0.192	0.192	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.017	0.009	18.347	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.051	-0.025	20.967	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.052	0.017	24.521	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.839	-0.909	26.133	0.121	0.121	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.054	-0.021	27.222	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.087	0.041	23.829	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.012	-0.013	22.214	0.016	0.016	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.780	0.899	23.443	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.020	0.002	22.802	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.003	17.628	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.020	-0.005	19.800	0.018	0.018	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.082	-0.049	22.127	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.059	0.069	18.446	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.017	-0.003	13.452	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.014	-0.010	15.789	0.033	0.033	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.915	-0.940	16.854	0.193	0.193	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.102	-0.033	13.541	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.804	0.891	8.443	-0.921	-0.921	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.899	-0.950	10.268	0.442	0.442	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.835	0.929	8.952	-0.231	-0.231	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.109	-0.081	5.950	-0.145	-0.145	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.806	-0.880	2.266	-2.970	-1.718	6.435	-3.725	-3.962	-0.043
31	A	31	LEU	0	-0.027	-0.025	3.465	-1.002	-0.329	0.077	-0.151	-0.599	0.001
32	A	32	VAL	0	-0.016	0.013	6.427	-0.023	-0.027	-0.001	-0.001	0.006	0.000
33	A	33	ILE	0	-0.030	-0.013	6.549	-0.151	-0.151	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.031	0.021	10.352	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.007	0.031	13.965	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.039	-0.011	16.484	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.864	-0.925	19.431	0.116	0.116	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.026	-0.013	21.810	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.038	0.022	21.754	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.008	-0.009	23.849	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.875	0.931	27.168	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.044	0.003	27.767	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.707	0.922	27.986	-0.092	-0.092	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.055	0.052	25.636	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.008	0.010	20.786	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.820	-0.904	24.332	0.123	0.123	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.961	0.945	24.722	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.936	0.973	25.056	-0.121	-0.121	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.003	-0.021	23.521	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.007	-0.027	17.492	0.026	0.026	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.942	0.966	20.311	-0.120	-0.120	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.012	0.016	21.759	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.000	0.003	17.596	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.837	0.898	14.214	-0.343	-0.343	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.961	-0.985	17.616	0.209	0.209	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.039	-0.003	18.305	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.038	0.017	14.729	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.034	-0.007	12.961	0.121	0.121	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.825	-0.905	9.733	0.903	0.903	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.042	-0.015	9.475	-0.090	-0.090	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.006	0.003	12.147	0.039	0.039	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.037	-0.011	13.924	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.022	-0.006	15.754	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.053	0.014	19.392	0.009	0.009	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.063	0.018	21.374	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.068	-0.055	24.643	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.031	-0.003	22.726	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	TRP	0	-0.025	-0.024	24.165	0.002	0.002	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.904	-0.963	27.741	0.081	0.081	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.058	0.042	28.037	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.991	0.976	28.340	-0.072	-0.072	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.950	-0.997	28.139	0.098	0.098	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.041	0.035	24.023	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.018	-0.007	24.416	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.037	0.019	25.782	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.031	-0.014	21.896	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.014	-0.014	20.436	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-1.012	-0.992	21.136	0.069	0.069	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.079	-0.046	21.394	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.861	-0.892	18.908	0.180	0.180	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.006	-0.002	13.476	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.022	-0.011	15.230	0.040	0.040	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.038	-0.003	13.472	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.860	0.919	16.514	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.002	-0.008	17.962	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.034	0.010	16.471	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.103	-0.059	19.064	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.042	0.033	22.008	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.056	0.054	24.442	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.009	-0.001	26.666	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.008	-0.001	27.369	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.051	-0.031	24.249	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	PRO	0	-0.003	-0.004	24.790	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.091	0.042	21.525	0.007	0.007	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.944	0.978	16.982	-0.095	-0.095	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.027	0.006	17.418	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.031	-0.011	12.574	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	TRP	0	0.033	0.003	9.990	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.864	0.942	8.532	0.288	0.288	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.038	-0.017	5.666	0.040	0.040	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.915	-0.970	6.136	-0.831	-0.831	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.028	0.002	2.816	-0.250	0.560	0.118	-0.169	-0.759	0.001
103	A	103	GLY	0	0.000	0.011	4.810	-1.102	-1.004	-0.001	-0.005	-0.092	0.000
104	A	104	GLY	0	-0.080	-0.036	5.945	-0.094	-0.094	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.847	-0.915	2.596	-10.231	-7.264	1.337	-1.777	-2.528	-0.023
106	A	106	SER	0	0.025	0.020	4.920	0.331	0.480	-0.001	-0.009	-0.139	0.000
107	A	107	LEU	0	-0.014	-0.017	2.299	-1.212	-0.525	1.456	-0.374	-1.769	0.001
108	A	108	LEU	0	-0.036	-0.010	4.400	0.129	0.221	0.000	-0.018	-0.074	0.000
109	A	109	PHE	0	0.007	-0.008	7.414	0.065	0.065	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.027	-0.005	8.662	-0.067	-0.067	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.019	0.028	12.214	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.064	-0.028	14.844	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.059	-0.008	17.984	0.015	0.015	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.043	0.015	21.360	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.874	0.913	23.564	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.056	-0.011	27.160	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.018	-0.024	28.599	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.056	-0.013	24.829	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.909	-0.944	29.489	0.046	0.046	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.080	-0.035	28.830	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.023	0.010	24.298	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.854	-0.937	25.031	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.855	-0.925	25.059	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.035	-0.009	20.700	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.001	0.006	20.493	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.970	0.951	21.069	0.019	0.019	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.045	-0.005	20.949	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.041	0.008	15.042	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.785	-0.826	17.396	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.868	0.933	19.575	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.054	0.040	13.432	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.008	-0.027	12.601	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-1.030	-0.993	15.550	-0.179	-0.179	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-1.005	-0.992	17.705	-0.074	-0.074	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.908	-0.960	13.129	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.926	0.954	12.226	0.255	0.255	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.019	-0.015	6.851	0.060	0.060	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.872	-0.908	5.036	-1.477	-1.477	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.054	-0.016	2.359	-0.589	-0.626	4.545	-1.097	-3.410	-0.010
140	A	140	VAL	0	0.022	0.013	5.010	0.163	0.221	-0.001	-0.001	-0.055	0.000
141	A	141	LEU	0	-0.023	-0.004	6.056	0.038	0.038	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.003	-0.009	7.738	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.710	-0.860	11.438	0.308	0.308	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.023	-0.023	13.578	-0.038	-0.038	0.000	0.000	0.000	0.000
145	A	145	HIS	1	0.890	0.970	17.164	-0.148	-0.148	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.014	-0.026	19.577	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.893	-0.950	22.816	0.066	0.066	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.029	0.028	25.960	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.055	0.015	23.980	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.004	-0.003	24.095	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.768	-0.884	23.245	0.031	0.031	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.843	0.944	19.867	-0.115	-0.115	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.009	0.004	19.877	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.019	-0.003	21.683	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.002	-0.015	18.521	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.028	0.017	16.886	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	157	HIS	0	-0.043	-0.031	17.423	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.141	-0.092	19.865	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.038	0.005	14.592	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.681	-0.837	14.891	-0.191	-0.191	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.111	-0.051	14.487	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.711	0.835	13.636	0.070	0.070	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.033	0.022	10.514	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.006	0.005	6.548	-0.074	-0.074	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.005	-0.006	8.388	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.017	-0.003	9.907	0.034	0.034	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.004	0.002	10.531	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.019	0.000	13.837	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.073	-0.042	16.043	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.004	-0.028	18.880	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.027	0.005	22.254	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.023	22.813	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.011	-0.009	23.499	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.032	0.015	20.926	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.029	20.402	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.026	-0.018	20.685	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.779	-0.869	20.494	0.045	0.045	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.005	0.015	16.262	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.063	-0.023	16.978	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.875	0.934	11.763	0.384	0.384	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.014	0.005	15.936	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.002	-0.001	17.277	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.846	0.919	16.689	0.149	0.149	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.061	-0.042	14.101	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.000	0.023	11.831	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.031	-0.008	9.208	0.024	0.024	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.025	-0.019	12.545	0.046	0.046	0.000	0.000	0.000	0.000
188	A	188	GLN	0	0.081	0.041	15.057	0.035	0.035	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.032	-0.024	16.871	0.022	0.022	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.805	-0.931	18.703	0.160	0.160	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.012	0.054	14.247	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.010	-0.015	17.372	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.025	0.008	19.580	0.021	0.021	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.049	-0.006	18.716	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.071	0.029	21.874	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.046	-0.001	25.436	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	TYR	0	0.006	-0.035	23.203	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.055	-0.003	29.727	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.060	-0.057	30.912	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.005	0.007	32.503	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.004	0.004	28.294	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.080	0.042	28.810	0.007	0.007	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.011	-0.008	29.816	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.894	-0.965	33.186	0.063	0.063	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.056	0.017	36.355	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.874	-0.934	37.924	0.045	0.045	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.004	0.002	38.095	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.019	-0.003	32.861	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.000	0.015	38.269	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.008	40.997	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.920	0.967	36.710	-0.048	-0.048	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.039	-0.033	36.165	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.005	0.017	42.002	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.069	-0.035	45.390	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.019	0.024	44.198	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.905	0.949	45.206	-0.032	-0.032	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.010	-0.015	42.094	0.002	0.002	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.007	0.004	40.345	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.030	-0.007	39.197	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.057	0.025	30.871	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.834	0.917	35.682	-0.062	-0.062	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.059	0.039	31.230	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.005	0.007	32.225	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.059	-0.052	32.056	0.011	0.011	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.026	0.002	32.317	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.865	0.939	30.722	-0.086	-0.086	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.026	0.001	25.794	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.851	0.931	24.208	-0.117	-0.117	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.006	-0.003	15.412	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	230	HIS	0	0.024	0.019	19.181	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.035	0.013	13.864	0.023	0.023	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.036	-0.033	11.930	-0.087	-0.087	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.882	-0.923	9.854	0.369	0.369	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.017	-0.016	6.583	-0.260	-0.260	0.000	0.000	0.000	0.000
235	A	235	VAL	0	0.009	0.014	3.846	0.559	0.770	0.000	-0.042	-0.169	0.000
236	A	236	PHE	0	-0.024	-0.022	2.183	-1.155	1.058	1.862	-1.013	-3.061	0.002
237	A	237	GLU	-1	-0.851	-0.926	1.836	-9.818	-13.539	14.187	-5.952	-4.513	-0.035
238	A	238	GLY	0	-0.008	-0.001	3.891	0.501	0.693	0.003	-0.073	-0.121	0.000
239	A	239	GLY	0	0.055	0.027	5.960	0.334	0.334	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.849	0.916	7.220	1.009	1.009	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.000	0.010	6.918	-0.369	-0.369	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.010	0.003	6.555	0.282	0.282	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.039	-0.028	8.344	0.174	0.174	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.014	0.017	9.418	0.068	0.068	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.050	-0.028	12.081	-0.074	-0.074	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.005	0.016	13.910	0.066	0.066	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.016	-0.042	14.977	-0.030	-0.030	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.032	-0.031	16.959	0.007	0.007	0.000	0.000	0.000	0.000
249	A	249	TRP	0	0.035	0.030	19.912	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.952	-0.981	21.713	0.098	0.098	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.810	-0.887	25.421	0.124	0.124	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.019	-0.013	27.012	-0.012	-0.012	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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