FMO DATABASE

FMODB ID: NNVJQ

Calculation Name: 2NYV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NYV

Chain ID: A

ChEMBL ID:

UniProt ID: O67359

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	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	217
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2604087.046147
FMO2-HF: Nuclear repulsion	2520740.785169
FMO2-HF: Total energy	-83346.260979
FMO2-MP2: Total energy	-83595.567766

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.
-20.637	-16.248	21.537	-9.244	-16.684	-0.034

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 : 0.002 / q_NPA : 0.003

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	LEU	0	-0.010	-0.002	2.580	-2.375	1.586	0.705	-1.597	-3.070	-0.001
4	A	4	ARG	1	0.789	0.871	5.024	0.470	0.491	-0.001	-0.005	-0.015	0.000
5	A	5	VAL	0	-0.006	-0.007	8.512	0.054	0.054	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.019	-0.001	8.864	0.248	0.248	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.029	-0.012	11.074	-0.103	-0.103	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.020	0.002	13.014	0.079	0.079	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.722	-0.869	15.730	0.128	0.128	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.042	-0.028	18.584	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.762	-0.844	21.753	0.041	0.041	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.003	0.006	22.015	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.013	-0.002	16.664	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.009	0.007	18.059	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.032	-0.029	20.935	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.779	-0.849	24.703	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.027	-0.054	26.812	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.001	-0.011	28.642	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.841	0.898	30.279	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.660	-0.782	32.846	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.011	0.001	28.796	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.004	0.000	33.261	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.010	0.018	35.751	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.013	0.004	35.703	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.004	0.011	35.732	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.896	-0.957	38.164	0.016	0.016	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.832	0.906	40.789	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.046	-0.045	39.440	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.025	-0.012	40.519	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.960	0.995	43.541	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.894	-0.906	45.247	0.023	0.023	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.057	-0.032	43.100	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.035	0.012	47.223	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.003	-0.004	44.399	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.863	-0.957	44.675	0.024	0.024	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.910	-0.960	44.592	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.075	-0.037	41.340	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.064	-0.043	38.210	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.056	-0.012	35.772	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.899	-0.958	37.547	0.032	0.032	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.040	-0.030	30.691	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.062	0.023	32.144	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.022	-0.041	27.994	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	LYN	0	-0.012	0.020	27.720	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.061	-0.025	28.657	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.012	0.008	25.198	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.068	0.047	23.341	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.024	-0.017	23.811	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.050	0.020	25.580	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.035	-0.019	27.737	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.764	0.846	31.373	-0.091	-0.091	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.055	0.034	28.705	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.015	0.000	30.558	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.026	0.004	31.881	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.843	-0.904	32.681	0.090	0.090	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.922	0.961	28.296	-0.110	-0.110	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.008	0.010	34.235	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.040	0.018	36.805	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.843	0.920	37.381	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.835	-0.899	39.425	0.047	0.047	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.822	0.899	42.538	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.041	-0.014	36.694	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.819	0.889	40.578	-0.045	-0.045	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.737	-0.841	37.021	0.075	0.075	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.767	-0.869	39.046	0.047	0.047	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.006	-0.014	39.999	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.018	0.002	34.553	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.940	-0.962	36.941	0.041	0.041	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.051	-0.012	39.204	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.039	0.015	33.447	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.794	0.841	30.479	-0.075	-0.075	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.866	0.921	36.289	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	73	HIS	1	0.818	0.870	39.641	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	74	TYR	0	0.002	0.014	30.395	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.001	-0.011	34.608	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.843	-0.878	36.988	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.071	-0.043	38.272	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	PRO	0	0.017	0.028	33.477	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.005	-0.010	31.610	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.058	-0.023	34.233	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.037	-0.041	34.667	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.042	-0.039	28.800	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.815	0.903	28.823	0.018	0.018	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.055	0.025	23.935	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.015	0.027	22.032	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.011	-0.018	23.332	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.756	-0.846	18.906	-0.171	-0.171	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.002	0.039	18.462	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.016	-0.003	19.354	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.001	0.005	16.703	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.011	-0.011	14.280	-0.051	-0.051	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.013	-0.002	15.484	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.856	-0.906	17.101	-0.307	-0.307	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.008	0.012	15.074	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.006	-0.007	10.514	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.828	0.907	13.523	0.147	0.147	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.070	-0.050	16.246	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	98	LYN	0	-0.025	-0.007	8.657	-0.234	-0.234	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.006	-0.003	13.209	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.045	-0.019	7.137	0.096	0.096	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.823	0.896	12.805	0.252	0.252	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.048	-0.029	13.025	0.022	0.022	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.018	-0.011	15.369	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.021	-0.005	16.665	0.031	0.031	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.006	-0.010	17.413	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.007	0.010	19.121	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.032	-0.019	21.838	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.754	0.865	24.791	-0.066	-0.066	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.002	0.003	26.985	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.754	-0.856	26.269	0.043	0.043	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.917	-0.959	28.280	0.018	0.018	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.002	0.000	30.823	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.006	-0.010	25.478	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.853	0.923	26.415	-0.039	-0.039	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.822	0.912	28.356	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.024	0.001	27.938	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.024	0.008	23.464	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.808	-0.878	27.325	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.077	-0.027	30.201	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.055	-0.028	27.374	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.055	-0.031	27.864	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.023	0.013	22.658	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.019	-0.044	23.642	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.010	0.004	24.119	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.062	-0.050	19.629	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.043	-0.030	17.774	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.789	-0.877	17.647	-0.164	-0.164	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.024	-0.015	19.793	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.000	-0.005	20.514	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.017	-0.005	21.267	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.028	0.011	23.090	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.017	0.006	25.267	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.855	-0.936	26.430	0.077	0.077	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.017	-0.026	24.993	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	PHE	0	0.034	0.013	21.745	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.008	0.008	27.077	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.776	-0.855	28.258	0.098	0.098	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.927	0.967	29.370	-0.089	-0.089	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.795	0.888	25.541	-0.134	-0.134	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.012	0.022	24.238	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.045	0.034	19.279	0.021	0.021	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.034	0.011	16.700	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.015	-0.040	18.483	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.021	0.010	20.310	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.041	0.036	13.830	-0.023	-0.023	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.020	-0.001	15.695	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	LYN	0	0.113	0.071	17.672	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.014	-0.020	16.628	-0.046	-0.046	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.020	-0.010	12.285	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.936	-0.976	15.949	0.161	0.161	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.057	-0.028	18.967	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.020	-0.006	15.634	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.009	0.017	17.096	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.795	-0.861	11.890	-0.276	-0.276	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.860	-0.920	10.436	0.264	0.264	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.010	-0.007	9.973	0.067	0.067	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.865	-0.910	7.319	1.175	1.175	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.796	0.893	5.567	1.133	1.133	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.021	0.011	6.601	-0.485	-0.485	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.017	-0.008	5.716	0.829	1.022	-0.001	-0.009	-0.183	0.000
161	A	161	ILE	0	-0.012	0.007	7.598	-0.485	-0.485	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.023	-0.012	10.133	0.093	0.093	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.060	0.014	12.517	-0.048	-0.048	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.777	-0.883	14.761	0.134	0.134	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.004	-0.015	17.304	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.728	-0.855	16.191	0.268	0.268	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.001	-0.002	16.205	0.044	0.044	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.818	-0.882	15.276	0.292	0.292	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.007	0.003	10.581	0.098	0.098	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.853	-0.913	12.208	0.418	0.418	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.023	-0.017	14.766	0.031	0.031	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.058	0.018	11.288	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.851	0.910	9.822	-0.471	-0.471	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.760	0.862	11.652	-0.345	-0.345	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.025	-0.008	13.221	-0.064	-0.064	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.018	0.002	10.878	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.064	-0.035	8.138	0.144	0.144	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.871	0.942	2.717	-7.066	-10.759	10.088	-2.036	-4.358	0.012
179	A	179	THR	0	-0.064	-0.049	5.763	-0.932	-0.932	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.023	-0.007	6.774	-0.071	-0.071	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.004	0.012	9.240	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.007	-0.003	12.650	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.029	-0.025	15.314	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	184	TRP	0	-0.046	-0.026	14.939	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.003	0.011	19.683	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.073	-0.066	21.333	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.040	-0.017	19.944	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.928	0.962	21.105	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.054	-0.026	21.173	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.035	-0.022	16.494	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.097	-0.069	17.869	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.012	-0.011	13.723	0.047	0.047	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.013	0.007	10.104	0.009	0.009	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.007	0.020	8.519	0.072	0.072	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.847	-0.900	3.000	0.894	1.612	0.047	-0.259	-0.507	-0.002
196	A	196	PHE	0	-0.006	-0.011	2.466	-2.483	-1.481	1.735	-0.562	-2.176	-0.002
197	A	197	THR	0	-0.015	-0.023	7.080	0.111	0.111	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.036	-0.003	10.003	-0.082	-0.082	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.078	-0.052	13.281	0.032	0.032	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.844	0.905	16.300	0.164	0.164	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.024	0.016	15.589	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.011	-0.039	14.367	-0.045	-0.045	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.811	-0.891	12.567	-0.284	-0.284	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.005	-0.002	9.274	-0.105	-0.105	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.013	0.006	9.513	-0.226	-0.226	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.988	1.003	10.677	0.207	0.207	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.026	-0.021	6.640	-0.049	-0.049	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.010	0.029	6.272	-0.499	-0.499	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.881	-0.935	7.670	-0.950	-0.950	0.000	0.000	0.000	0.000
210	A	210	ASN	0	-0.120	-0.073	8.281	0.067	0.067	0.000	0.000	0.000	0.000
211	A	211	HIS	1	0.819	0.908	5.302	2.201	2.201	0.000	0.000	0.000	0.000
212	A	212	ILE	0	-0.009	0.011	3.356	-1.979	-0.598	0.045	-0.613	-0.813	-0.004
213	A	213	VAL	0	-0.027	-0.003	1.993	-7.290	-6.977	8.911	-4.303	-4.922	-0.037
214	A	214	GLU	-1	-0.907	-0.966	3.272	-1.596	-1.076	0.009	0.151	-0.680	0.000
215	A	215	PHE	0	0.008	0.003	5.324	-0.211	-0.238	-0.001	-0.011	0.040	0.000
216	A	216	GLU	-1	-0.891	-0.959	6.857	-0.970	-0.970	0.000	0.000	0.000	0.000
217	A	217	GLY	0	-0.038	-0.014	8.816	0.478	0.478	0.000	0.000	0.000	0.000

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