FMO DATABASE

FMODB ID: ZV7ZN

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	OptAll
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	-3368562.216493
FMO2-HF: Nuclear repulsion	3271218.129114
FMO2-HF: Total energy	-97344.087379
FMO2-MP2: Total energy	-97631.476108

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.
-34.748	-23.615	28.018	-14.843	-24.305	-0.092

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 : -0.025 / q_NPA : 0.000

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	0.003	0.000	3.173	-1.192	0.776	1.236	-0.953	-2.251	0.003
4	A	4	LEU	0	-0.024	0.003	5.569	-0.804	-0.774	-0.001	-0.012	-0.016	0.000
5	A	5	PHE	0	0.013	-0.001	9.394	-0.091	-0.091	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.009	-0.008	11.299	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.053	0.021	14.998	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.774	-0.903	17.495	0.234	0.234	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.024	0.008	18.796	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	MET	0	-0.050	-0.002	21.472	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.031	0.001	25.121	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.821	-0.901	26.955	0.161	0.161	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.063	-0.030	28.038	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.086	0.044	24.317	0.013	0.013	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.011	-0.010	23.191	0.025	0.025	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.792	0.896	23.938	-0.178	-0.178	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.008	-0.002	22.953	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	-0.007	17.886	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.010	0.001	19.997	0.023	0.023	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.075	-0.043	22.370	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.005	0.003	18.968	0.042	0.042	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.004	0.009	13.395	0.040	0.040	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.025	-0.006	15.832	0.053	0.053	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.893	-0.914	17.348	0.369	0.369	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.104	-0.059	13.980	0.023	0.023	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.799	0.892	8.151	-0.927	-0.927	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.887	-0.946	10.205	0.668	0.668	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.818	0.918	9.322	-0.693	-0.693	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.082	-0.081	6.082	0.154	0.154	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.800	-0.890	2.570	-3.448	-0.215	2.430	-2.641	-3.022	-0.034
31	A	31	LEU	0	-0.052	-0.019	4.221	-0.845	-0.450	0.009	-0.066	-0.338	0.000
32	A	32	VAL	0	-0.001	-0.005	6.665	0.122	0.122	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.019	0.001	6.624	-0.212	-0.212	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.024	0.011	10.834	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.004	0.009	14.425	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.045	0.007	16.944	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.823	-0.905	19.939	0.113	0.113	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.077	-0.050	22.326	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.069	0.052	22.475	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.033	-0.021	24.600	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.878	0.930	27.825	-0.113	-0.113	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.049	-0.007	28.335	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.744	0.873	28.573	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.079	0.056	25.952	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.017	0.000	21.540	0.012	0.012	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.800	-0.895	24.966	0.114	0.114	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.888	0.918	25.325	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.849	0.918	25.592	-0.137	-0.137	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.006	-0.029	24.160	0.013	0.013	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.039	-0.048	18.122	0.035	0.035	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.933	0.969	20.747	-0.086	-0.086	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.044	0.020	21.817	0.016	0.016	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.013	-0.001	18.116	0.022	0.022	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.856	0.919	15.177	-0.227	-0.227	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.954	-0.991	17.504	0.197	0.197	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.031	-0.005	18.868	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.047	0.023	14.826	0.033	0.033	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.048	-0.012	13.122	0.107	0.107	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.796	-0.885	9.683	0.892	0.892	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.050	-0.023	9.766	-0.127	-0.127	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.025	-0.011	12.531	0.070	0.070	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.007	-0.026	14.486	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.005	-0.008	16.368	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.054	0.021	19.899	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.048	0.018	21.808	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	66	HIS	0	-0.036	-0.018	25.486	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.006	-0.001	23.324	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.002	-0.011	24.300	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.876	-0.917	28.182	0.074	0.074	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.023	0.019	28.364	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.902	0.919	29.009	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.836	-0.914	28.873	0.061	0.061	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.030	0.031	24.378	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.035	-0.014	24.605	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.043	0.017	25.710	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.029	-0.006	22.149	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.006	0.003	20.953	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.958	-0.963	21.071	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.038	-0.044	21.868	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.847	-0.862	19.189	0.065	0.065	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.011	0.002	13.741	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.046	-0.024	15.644	0.059	0.059	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.026	0.004	13.910	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.813	0.906	17.031	0.042	0.042	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.013	0.001	18.235	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.035	0.012	16.846	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.092	-0.059	19.309	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.051	0.030	22.349	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.027	0.023	24.376	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	PRO	0	0.042	0.005	26.753	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.007	0.007	27.572	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.045	-0.024	25.246	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.004	0.008	25.193	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.062	0.013	21.928	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.852	0.933	17.160	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.011	0.002	17.877	0.027	0.027	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.024	-0.013	13.050	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	TRP	0	0.007	-0.004	10.222	0.024	0.024	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.790	0.868	8.464	0.759	0.759	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.050	-0.025	5.866	0.164	0.164	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.829	-0.928	5.296	-1.454	-1.454	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.015	-0.015	2.195	-0.008	0.187	3.193	-0.926	-2.461	0.000
103	A	103	GLY	0	-0.003	-0.002	4.127	-2.163	-1.952	0.000	-0.045	-0.165	0.000
104	A	104	GLY	0	-0.054	-0.022	5.570	0.222	0.222	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.863	-0.894	2.688	-17.732	-14.177	1.308	-2.038	-2.826	-0.023
106	A	106	SER	0	0.002	-0.027	4.621	0.607	0.776	-0.001	-0.019	-0.149	0.000
107	A	107	LEU	0	-0.029	-0.020	2.338	-1.435	-0.560	0.972	-0.340	-1.508	-0.001
108	A	108	LEU	0	-0.004	0.009	4.355	0.352	0.438	0.000	-0.018	-0.067	0.000
109	A	109	PHE	0	0.003	-0.010	7.333	0.111	0.111	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.031	0.001	9.056	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.006	-0.007	12.636	0.020	0.020	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.053	-0.034	15.284	-0.045	-0.045	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.027	0.007	18.328	0.024	0.024	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.037	0.013	21.817	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.776	0.865	24.059	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.038	-0.005	27.776	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.028	-0.037	28.764	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.055	0.009	24.793	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.891	-0.940	29.480	0.039	0.039	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.062	-0.023	29.152	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.011	0.001	25.256	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.753	-0.843	25.146	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.783	-0.891	25.523	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.002	0.009	21.158	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.005	-0.009	20.455	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.964	0.953	20.785	0.049	0.049	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.048	-0.002	20.855	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.040	0.011	14.494	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.785	-0.850	17.322	-0.183	-0.183	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.759	0.845	19.438	0.074	0.074	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.055	0.038	13.575	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.005	-0.011	13.090	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.915	-0.934	15.496	-0.405	-0.405	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.998	-0.994	17.813	-0.241	-0.241	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.803	-0.869	13.237	-0.543	-0.543	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.748	0.859	12.137	0.478	0.478	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.021	-0.007	6.721	0.039	0.039	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.855	-0.888	4.987	-2.645	-2.645	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.075	-0.052	2.632	-0.588	0.229	3.047	-0.932	-2.932	-0.010
140	A	140	VAL	0	0.013	0.000	5.087	0.204	0.260	-0.001	0.000	-0.054	0.000
141	A	141	LEU	0	-0.017	0.000	6.284	0.143	0.143	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.014	-0.011	7.912	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.693	-0.786	11.676	0.343	0.343	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.016	-0.021	14.110	-0.046	-0.046	0.000	0.000	0.000	0.000
145	A	145	HIS	1	0.861	0.942	17.742	-0.153	-0.153	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.003	-0.016	20.118	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.864	-0.936	23.250	0.130	0.130	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.003	0.011	25.917	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.059	0.019	24.137	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.003	0.005	24.115	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.795	-0.897	23.583	0.031	0.031	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.833	0.938	20.190	-0.182	-0.182	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.016	0.013	19.918	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.012	0.002	21.340	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.001	-0.013	18.662	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.037	0.023	16.726	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	157	HIS	0	-0.048	-0.042	17.392	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.130	-0.085	19.898	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.042	0.012	14.006	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.738	-0.848	14.823	-0.142	-0.142	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.080	-0.041	14.311	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.746	0.855	13.259	0.115	0.115	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.055	0.040	10.507	-0.075	-0.075	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.005	0.022	6.461	-0.101	-0.101	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.006	-0.009	8.316	0.150	0.150	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.019	-0.005	9.987	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.014	0.014	11.189	0.019	0.019	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.010	0.017	14.173	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.053	16.489	0.035	0.035	0.000	0.000	0.000	0.000
170	A	170	HIS	0	0.005	-0.011	19.262	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.026	-0.027	22.914	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.068	-0.038	23.136	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.013	-0.003	24.330	0.005	0.005	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.014	0.009	21.368	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.042	-0.040	20.864	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.012	-0.008	21.085	0.030	0.030	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.764	-0.840	20.645	0.217	0.217	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.002	0.018	16.578	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.056	-0.025	17.155	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.766	0.856	11.289	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.016	0.012	15.958	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.006	-0.014	17.195	-0.019	-0.019	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.809	0.895	16.970	0.138	0.138	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.005	-0.007	13.680	-0.079	-0.079	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.011	0.005	11.783	0.026	0.026	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.000	0.002	8.954	0.026	0.026	0.000	0.000	0.000	0.000
187	A	187	TYR	0	0.014	-0.028	12.699	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	188	GLN	0	0.039	0.014	15.351	0.093	0.093	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.028	-0.039	17.260	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.829	-0.931	19.323	0.216	0.216	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.004	0.022	14.699	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.011	0.001	17.992	0.012	0.012	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.034	-0.004	20.278	0.015	0.015	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.010	0.018	19.458	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.055	0.003	22.421	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.049	-0.003	26.060	0.008	0.008	0.000	0.000	0.000	0.000
197	A	197	TYR	0	0.040	0.001	23.664	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	198	HIS	0	-0.042	-0.001	30.131	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.072	-0.062	30.661	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.010	0.005	32.599	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.024	0.019	28.342	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.095	0.045	29.240	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLY	0	-0.024	-0.008	30.011	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.793	-0.880	33.561	0.097	0.097	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.049	0.014	36.920	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.864	-0.942	38.606	0.083	0.083	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.032	-0.011	38.966	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.019	0.000	33.453	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.003	0.009	38.997	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.039	0.018	41.741	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.875	0.958	37.811	-0.074	-0.074	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.020	-0.019	36.985	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.008	0.001	42.656	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.066	-0.046	45.862	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.009	0.021	44.691	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.923	0.956	44.597	-0.048	-0.048	0.000	0.000	0.000	0.000
217	A	217	PRO	0	0.025	0.011	42.359	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	GLN	0	-0.013	-0.014	41.005	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	PRO	0	-0.028	-0.015	39.970	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	PHE	0	0.031	0.023	31.327	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.813	0.869	36.128	-0.089	-0.089	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.040	0.028	31.523	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.020	-0.001	33.115	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.021	-0.032	32.470	0.015	0.015	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.020	0.006	33.002	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.824	0.920	31.153	-0.172	-0.172	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.024	0.002	26.394	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.813	0.916	24.401	-0.246	-0.246	0.000	0.000	0.000	0.000
229	A	229	PHE	0	0.036	0.007	15.539	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	230	HIS	0	0.000	0.002	19.628	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.010	-0.003	14.286	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.007	-0.015	12.198	-0.072	-0.072	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.828	-0.879	10.079	1.119	1.119	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.030	-0.024	7.031	-0.315	-0.315	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.001	0.011	4.812	0.679	0.679	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.018	-0.024	2.387	-2.634	-0.797	3.195	-1.313	-3.719	0.004
237	A	237	GLU	-1	-0.719	-0.841	1.863	-5.588	-8.071	12.623	-5.487	-4.653	-0.031
238	A	238	GLY	0	0.011	0.006	3.697	0.596	0.785	0.008	-0.053	-0.144	0.000
239	A	239	GLY	0	0.041	0.025	6.167	0.568	0.568	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.809	0.899	7.271	1.226	1.226	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.025	0.025	6.618	-0.264	-0.264	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.019	0.011	6.131	0.011	0.011	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.014	-0.023	8.307	-0.060	-0.060	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.026	0.018	9.467	0.144	0.144	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.036	-0.022	12.247	-0.083	-0.083	0.000	0.000	0.000	0.000
246	A	246	PRO	0	-0.013	0.002	14.198	0.069	0.069	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.021	-0.005	15.098	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.024	-0.031	17.101	-0.035	-0.035	0.000	0.000	0.000	0.000
249	A	249	TRP	0	0.041	0.034	20.516	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.884	-0.949	22.302	0.234	0.234	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.765	-0.844	25.995	0.200	0.200	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.046	-0.026	27.242	-0.035	-0.035	0.000	0.000	0.000	0.000

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