FMO DATABASE

FMODB ID: ZVJ7N

Calculation Name: 2EAY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EAY

Chain ID: A

ChEMBL ID:

UniProt ID: O66837

Base Structure: X-ray

Registration Date: 2023-09-24

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	219
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2722370.348495
FMO2-HF: Nuclear repulsion	2636255.147818
FMO2-HF: Total energy	-86115.200677
FMO2-MP2: Total energy	-86371.830054

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.
-8.612	-3.83	4.846	-3.636	-5.993	-0.024

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 : 0.005 / 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	LYS	1	0.846	0.922	2.209	-5.170	-2.227	3.588	-2.293	-4.239	-0.013
4	A	4	ASN	0	0.011	0.013	3.648	0.582	0.853	0.007	0.018	-0.296	0.000
5	A	5	LEU	0	0.010	0.011	7.191	-0.292	-0.292	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.005	0.008	10.118	0.167	0.167	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.008	-0.012	12.768	-0.064	-0.064	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.021	-0.006	15.915	0.062	0.062	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.836	0.888	19.691	0.279	0.279	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.847	-0.896	22.534	-0.219	-0.219	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.011	0.007	21.038	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.748	-0.824	24.443	-0.274	-0.274	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.020	-0.031	22.686	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.028	-0.005	17.106	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.024	0.018	17.239	-0.089	-0.089	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.809	-0.900	19.575	-0.285	-0.285	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.798	0.848	20.238	0.267	0.267	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.003	0.020	13.948	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.790	0.888	17.978	0.325	0.325	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.902	-0.920	20.703	-0.216	-0.216	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.035	-0.021	18.628	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.049	-0.030	16.258	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.029	0.020	11.981	0.035	0.035	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.029	0.012	10.226	0.050	0.050	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.012	0.003	6.919	-0.172	-0.172	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.020	0.011	5.166	0.344	0.344	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.026	-0.012	5.749	-0.410	-0.410	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.026	-0.006	8.887	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.029	-0.008	10.584	0.086	0.086	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.010	-0.011	12.693	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.030	0.007	15.797	0.060	0.060	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.779	-0.850	19.269	-0.412	-0.412	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.728	0.815	21.130	0.258	0.258	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.041	0.023	21.087	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.025	-0.011	24.962	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.918	0.952	26.097	0.216	0.216	0.000	0.000	0.000	0.000
37	A	49	GLU	-1	-0.790	-0.890	24.963	-0.274	-0.274	0.000	0.000	0.000	0.000
38	A	50	GLY	0	0.041	0.026	23.527	0.013	0.013	0.000	0.000	0.000	0.000
39	A	51	GLY	0	0.025	0.024	22.344	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	52	LEU	0	-0.030	-0.010	14.575	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	53	TYR	0	-0.008	0.004	17.937	0.004	0.004	0.000	0.000	0.000	0.000
42	A	54	PHE	0	0.027	0.003	10.466	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	55	SER	0	0.020	0.008	13.984	0.051	0.051	0.000	0.000	0.000	0.000
44	A	56	PHE	0	-0.012	-0.021	9.144	-0.165	-0.165	0.000	0.000	0.000	0.000
45	A	57	LEU	0	0.007	0.017	10.859	0.115	0.115	0.000	0.000	0.000	0.000
46	A	58	LEU	0	-0.004	-0.008	8.060	-0.251	-0.251	0.000	0.000	0.000	0.000
47	A	59	ASN	0	0.038	0.009	10.176	0.134	0.134	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.013	-0.012	12.012	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	61	LYS	1	0.830	0.905	15.186	0.207	0.207	0.000	0.000	0.000	0.000
50	A	62	GLU	-1	-0.815	-0.889	10.077	-0.314	-0.314	0.000	0.000	0.000	0.000
51	A	63	PHE	0	-0.024	-0.027	9.026	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.886	-0.935	14.947	-0.172	-0.172	0.000	0.000	0.000	0.000
53	A	65	ASN	0	-0.032	-0.005	18.524	0.000	0.000	0.000	0.000	0.000	0.000
54	A	66	LEU	0	0.016	-0.014	17.032	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	67	LEU	0	-0.016	0.012	19.560	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	68	GLN	0	-0.044	-0.042	18.548	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	69	LEU	0	0.007	0.009	12.448	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	70	PRO	0	0.017	0.002	15.327	-0.055	-0.055	0.000	0.000	0.000	0.000
59	A	71	LEU	0	0.021	0.032	17.230	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	72	VAL	0	0.012	0.006	12.496	0.000	0.000	0.000	0.000	0.000	0.000
61	A	73	LEU	0	-0.033	0.002	10.921	-0.058	-0.058	0.000	0.000	0.000	0.000
62	A	74	GLY	0	0.077	0.028	13.558	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	75	LEU	0	-0.007	0.002	15.692	0.013	0.013	0.000	0.000	0.000	0.000
64	A	76	SER	0	0.000	-0.008	10.772	0.007	0.007	0.000	0.000	0.000	0.000
65	A	77	VAL	0	-0.018	0.001	12.903	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	78	SER	0	-0.032	-0.031	14.482	0.044	0.044	0.000	0.000	0.000	0.000
67	A	79	GLU	-1	-0.779	-0.871	14.304	-0.287	-0.287	0.000	0.000	0.000	0.000
68	A	80	ALA	0	-0.014	-0.008	12.203	0.027	0.027	0.000	0.000	0.000	0.000
69	A	81	LEU	0	0.018	0.006	14.218	0.013	0.013	0.000	0.000	0.000	0.000
70	A	82	GLU	-1	-0.791	-0.868	17.600	-0.188	-0.188	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.851	-0.914	14.197	-0.260	-0.260	0.000	0.000	0.000	0.000
72	A	84	ILE	0	-0.081	-0.029	13.813	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	85	THR	0	-0.049	-0.057	17.877	0.027	0.027	0.000	0.000	0.000	0.000
74	A	86	GLU	-1	-0.954	-0.962	21.298	-0.114	-0.114	0.000	0.000	0.000	0.000
75	A	87	ILE	0	-0.036	-0.006	23.229	0.019	0.019	0.000	0.000	0.000	0.000
76	A	88	PRO	0	-0.009	0.001	22.744	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	89	PHE	0	-0.020	-0.019	20.726	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	90	SER	0	-0.004	-0.006	22.425	0.004	0.004	0.000	0.000	0.000	0.000
79	A	91	LEU	0	-0.046	-0.023	19.015	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	92	LYS	1	0.863	0.938	22.882	0.210	0.210	0.000	0.000	0.000	0.000
81	A	93	TRP	0	-0.014	0.000	24.048	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	94	PRO	0	0.006	-0.005	23.341	0.012	0.012	0.000	0.000	0.000	0.000
83	A	95	ASN	0	-0.043	-0.056	20.329	0.002	0.002	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.732	-0.860	20.326	-0.328	-0.328	0.000	0.000	0.000	0.000
85	A	97	VAL	0	-0.034	-0.013	18.024	0.007	0.007	0.000	0.000	0.000	0.000
86	A	98	TYR	0	0.019	-0.001	21.511	0.002	0.002	0.000	0.000	0.000	0.000
87	A	99	PHE	0	0.026	0.015	24.368	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	100	GLN	0	0.016	0.009	26.710	0.012	0.012	0.000	0.000	0.000	0.000
89	A	101	GLU	-1	-0.794	-0.895	29.103	-0.160	-0.160	0.000	0.000	0.000	0.000
90	A	102	LYS	1	0.797	0.912	29.348	0.154	0.154	0.000	0.000	0.000	0.000
91	A	103	LYS	1	0.802	0.896	23.406	0.279	0.279	0.000	0.000	0.000	0.000
92	A	104	VAL	0	-0.001	-0.002	21.212	0.002	0.002	0.000	0.000	0.000	0.000
93	A	105	SER	0	-0.054	-0.057	18.383	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	106	GLY	0	0.012	0.011	19.815	0.037	0.037	0.000	0.000	0.000	0.000
95	A	107	VAL	0	-0.038	-0.006	15.522	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	108	LEU	0	0.026	0.025	17.435	0.055	0.055	0.000	0.000	0.000	0.000
97	A	109	CYS	0	-0.031	-0.025	16.279	-0.082	-0.082	0.000	0.000	0.000	0.000
98	A	110	GLU	-1	-0.761	-0.847	17.967	-0.297	-0.297	0.000	0.000	0.000	0.000
99	A	111	LEU	0	0.027	0.015	18.349	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	112	SER	0	-0.011	-0.013	19.879	0.027	0.027	0.000	0.000	0.000	0.000
101	A	113	LYS	1	0.946	0.961	20.650	0.170	0.170	0.000	0.000	0.000	0.000
102	A	114	ASP	-1	-0.817	-0.888	18.230	-0.184	-0.184	0.000	0.000	0.000	0.000
103	A	115	LYS	1	0.805	0.911	16.272	0.306	0.306	0.000	0.000	0.000	0.000
104	A	116	LEU	0	0.012	0.015	13.692	0.031	0.031	0.000	0.000	0.000	0.000
105	A	117	ILE	0	-0.032	-0.019	13.897	-0.085	-0.085	0.000	0.000	0.000	0.000
106	A	118	VAL	0	0.023	0.016	12.064	0.071	0.071	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.043	0.025	14.113	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	120	ILE	0	-0.042	-0.027	12.170	0.030	0.030	0.000	0.000	0.000	0.000
109	A	121	GLY	0	0.016	0.013	16.094	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	122	ILE	0	-0.012	0.002	14.945	0.010	0.010	0.000	0.000	0.000	0.000
111	A	123	ASN	0	0.007	0.014	19.405	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	124	VAL	0	-0.029	-0.003	18.707	0.002	0.002	0.000	0.000	0.000	0.000
113	A	125	ASN	0	0.062	0.012	21.667	0.023	0.023	0.000	0.000	0.000	0.000
114	A	126	GLN	0	-0.001	-0.001	24.388	0.012	0.012	0.000	0.000	0.000	0.000
115	A	127	ARG	1	0.778	0.858	26.924	0.194	0.194	0.000	0.000	0.000	0.000
116	A	128	GLU	-1	-0.897	-0.943	30.817	-0.143	-0.143	0.000	0.000	0.000	0.000
117	A	129	ILE	0	-0.007	-0.002	30.535	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	130	PRO	0	-0.030	-0.021	32.917	0.010	0.010	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.852	-0.939	35.649	-0.122	-0.122	0.000	0.000	0.000	0.000
120	A	132	GLU	-1	-0.914	-0.942	36.281	-0.136	-0.136	0.000	0.000	0.000	0.000
121	A	133	ILE	0	-0.042	-0.021	30.584	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	134	LYN	0	0.041	0.032	32.857	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	135	ASP	-1	-0.823	-0.906	34.376	-0.148	-0.148	0.000	0.000	0.000	0.000
124	A	136	ARG	1	0.788	0.872	31.519	0.155	0.155	0.000	0.000	0.000	0.000
125	A	137	ALA	0	-0.038	-0.008	28.518	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	138	THR	0	0.036	0.014	26.154	0.010	0.010	0.000	0.000	0.000	0.000
127	A	139	THR	0	-0.024	-0.027	25.073	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	140	LEU	0	0.048	0.018	19.624	0.010	0.010	0.000	0.000	0.000	0.000
129	A	141	TYR	0	-0.007	0.018	24.336	0.018	0.018	0.000	0.000	0.000	0.000
130	A	142	GLU	-1	-0.898	-0.945	27.083	-0.148	-0.148	0.000	0.000	0.000	0.000
131	A	143	ILE	0	-0.048	-0.012	24.926	0.009	0.009	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.029	-0.033	24.761	0.008	0.008	0.000	0.000	0.000	0.000
133	A	145	GLY	0	0.007	0.015	28.011	0.010	0.010	0.000	0.000	0.000	0.000
134	A	146	LYS	1	0.847	0.930	23.627	0.196	0.196	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.818	-0.873	23.795	-0.226	-0.226	0.000	0.000	0.000	0.000
136	A	148	TRP	0	0.023	-0.003	19.423	0.004	0.004	0.000	0.000	0.000	0.000
137	A	149	ASP	-1	-0.812	-0.901	15.687	-0.470	-0.470	0.000	0.000	0.000	0.000
138	A	150	ARG	1	0.832	0.882	16.290	0.363	0.363	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.846	0.912	10.767	0.610	0.610	0.000	0.000	0.000	0.000
140	A	152	GLU	-1	-0.797	-0.897	11.497	-0.800	-0.800	0.000	0.000	0.000	0.000
141	A	153	VAL	0	0.006	0.003	11.844	-0.064	-0.064	0.000	0.000	0.000	0.000
142	A	154	LEU	0	0.001	0.011	10.115	-0.069	-0.069	0.000	0.000	0.000	0.000
143	A	155	LEU	0	-0.027	-0.021	6.097	-0.237	-0.237	0.000	0.000	0.000	0.000
144	A	156	LYS	1	0.845	0.922	7.479	0.144	0.144	0.000	0.000	0.000	0.000
145	A	157	VAL	0	0.035	0.008	9.451	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	158	LEU	0	-0.016	-0.008	5.967	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	159	LYN	0	0.027	0.045	4.843	-0.497	-0.497	0.000	0.000	0.000	0.000
148	A	160	ARG	1	0.776	0.859	5.894	0.489	0.489	0.000	0.000	0.000	0.000
149	A	161	ILE	0	0.005	0.003	6.639	0.102	0.102	0.000	0.000	0.000	0.000
150	A	162	SER	0	-0.076	-0.058	2.557	-2.646	-1.139	1.252	-1.339	-1.420	-0.011
151	A	163	GLU	-1	-0.908	-0.943	4.311	-0.177	-0.116	-0.001	-0.022	-0.038	0.000
152	A	164	ASN	0	-0.024	-0.035	7.162	0.166	0.166	0.000	0.000	0.000	0.000
153	A	165	LEU	0	-0.007	-0.012	7.262	0.128	0.128	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.798	0.893	5.411	0.036	0.036	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.906	0.951	7.766	0.301	0.301	0.000	0.000	0.000	0.000
156	A	168	PHE	0	-0.072	-0.037	11.215	0.079	0.079	0.000	0.000	0.000	0.000
157	A	169	LYS	1	0.829	0.898	7.570	0.542	0.542	0.000	0.000	0.000	0.000
158	A	170	GLU	-1	-0.840	-0.890	10.211	0.133	0.133	0.000	0.000	0.000	0.000
159	A	171	LYS	1	0.821	0.903	13.099	0.079	0.079	0.000	0.000	0.000	0.000
160	A	172	SER	0	0.033	0.018	16.269	0.006	0.006	0.000	0.000	0.000	0.000
161	A	173	PHE	0	0.069	0.029	17.236	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.891	0.935	18.716	0.085	0.085	0.000	0.000	0.000	0.000
163	A	175	GLU	-1	-0.852	-0.898	16.217	-0.067	-0.067	0.000	0.000	0.000	0.000
164	A	176	PHE	0	-0.024	-0.016	12.667	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	177	LYS	1	0.775	0.900	18.364	0.131	0.131	0.000	0.000	0.000	0.000
166	A	178	GLY	0	0.066	0.035	21.753	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	179	LYS	1	0.871	0.917	15.769	0.228	0.228	0.000	0.000	0.000	0.000
168	A	180	ILE	0	0.007	0.005	18.086	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	181	GLU	-1	-0.743	-0.878	21.473	-0.131	-0.131	0.000	0.000	0.000	0.000
170	A	182	SER	0	-0.079	-0.046	23.373	0.005	0.005	0.000	0.000	0.000	0.000
171	A	183	LYS	1	0.879	0.933	19.299	0.262	0.262	0.000	0.000	0.000	0.000
172	A	184	MET	0	-0.058	-0.007	24.383	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	185	LEU	0	0.009	0.009	26.130	0.014	0.014	0.000	0.000	0.000	0.000
174	A	186	TYR	0	-0.074	-0.077	28.564	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	187	LEU	0	-0.014	0.004	28.365	0.008	0.008	0.000	0.000	0.000	0.000
176	A	188	GLY	0	-0.036	-0.020	31.220	0.005	0.005	0.000	0.000	0.000	0.000
177	A	189	GLU	-1	-0.921	-0.961	34.544	-0.093	-0.093	0.000	0.000	0.000	0.000
178	A	190	GLU	-1	-0.836	-0.914	36.440	-0.088	-0.088	0.000	0.000	0.000	0.000
179	A	191	VAL	0	-0.032	-0.023	33.983	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	192	LYS	1	0.869	0.929	36.918	0.120	0.120	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.002	-0.001	32.972	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	194	LEU	0	-0.070	-0.019	33.616	0.008	0.008	0.000	0.000	0.000	0.000
183	A	195	GLY	0	0.070	0.029	36.173	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	196	GLU	-1	-0.918	-0.959	36.459	-0.113	-0.113	0.000	0.000	0.000	0.000
185	A	197	GLY	0	-0.001	-0.008	39.770	0.001	0.001	0.000	0.000	0.000	0.000
186	A	198	LYS	1	0.920	0.963	42.367	0.083	0.083	0.000	0.000	0.000	0.000
187	A	199	ILE	0	-0.056	-0.028	36.555	0.004	0.004	0.000	0.000	0.000	0.000
188	A	200	THR	0	0.026	0.004	38.889	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	201	GLY	0	0.036	0.010	39.481	0.004	0.004	0.000	0.000	0.000	0.000
190	A	202	LYS	1	0.943	0.994	36.676	0.073	0.073	0.000	0.000	0.000	0.000
191	A	203	LEU	0	0.004	0.011	29.734	0.001	0.001	0.000	0.000	0.000	0.000
192	A	204	VAL	0	-0.044	-0.025	33.029	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	205	GLY	0	0.033	0.026	29.411	0.003	0.003	0.000	0.000	0.000	0.000
194	A	206	LEU	0	-0.034	-0.014	23.808	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	207	SER	0	-0.041	-0.055	27.725	0.007	0.007	0.000	0.000	0.000	0.000
196	A	208	GLU	-1	-0.875	-0.943	25.205	-0.105	-0.105	0.000	0.000	0.000	0.000
197	A	209	LYS	1	0.831	0.893	23.951	0.105	0.105	0.000	0.000	0.000	0.000
198	A	210	GLY	0	0.065	0.033	23.320	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	211	GLY	0	0.022	0.021	24.153	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	212	ALA	0	0.024	0.025	27.620	0.006	0.006	0.000	0.000	0.000	0.000
201	A	213	LEU	0	-0.043	-0.026	29.481	0.008	0.008	0.000	0.000	0.000	0.000
202	A	214	ILE	0	0.036	0.015	32.483	0.000	0.000	0.000	0.000	0.000	0.000
203	A	215	LEU	0	-0.012	-0.018	35.608	0.005	0.005	0.000	0.000	0.000	0.000
204	A	216	THR	0	-0.039	-0.017	38.655	0.001	0.001	0.000	0.000	0.000	0.000
205	A	217	GLU	-1	-0.871	-0.944	41.360	-0.061	-0.061	0.000	0.000	0.000	0.000
206	A	218	GLU	-1	-0.946	-0.961	44.660	-0.054	-0.054	0.000	0.000	0.000	0.000
207	A	219	GLY	0	0.005	-0.003	42.253	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	220	ILE	0	-0.039	-0.022	35.465	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	221	LYS	1	0.833	0.929	36.858	0.078	0.078	0.000	0.000	0.000	0.000
210	A	222	GLU	-1	-0.750	-0.832	29.933	-0.125	-0.125	0.000	0.000	0.000	0.000
211	A	223	ILE	0	-0.022	-0.005	31.164	0.003	0.003	0.000	0.000	0.000	0.000
212	A	224	LEU	0	-0.001	-0.018	27.648	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	225	SER	0	0.007	0.003	27.518	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	226	GLY	0	0.013	0.008	28.925	0.013	0.013	0.000	0.000	0.000	0.000
215	A	227	GLU	-1	-0.854	-0.913	28.969	-0.192	-0.192	0.000	0.000	0.000	0.000
216	A	228	PHE	0	0.004	-0.005	30.110	0.012	0.012	0.000	0.000	0.000	0.000
217	A	229	SER	0	0.058	0.021	32.105	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	230	LEU	0	0.068	0.040	34.759	0.006	0.006	0.000	0.000	0.000	0.000
219	A	231	ARG	1	0.827	0.920	37.268	0.085	0.085	0.000	0.000	0.000	0.000

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