FMO DATABASE

FMODB ID: JQMV9

Calculation Name: 3MVP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MVP

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DWD0

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2282170.810741
FMO2-HF: Nuclear repulsion	2201006.504253
FMO2-HF: Total energy	-81164.306487
FMO2-MP2: Total energy	-81406.942579

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:14:LYS)

Summations of interaction energy for fragment #1(A:14:LYS)

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.
77.106	79.598	0.028	-1.031	-1.489	0.001

Interaction energy analysis for fragmet #1(A:14:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.979 / q_NPA : 0.972

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	16	ILE	0	0.066	0.042	3.219	9.824	12.307	0.029	-1.025	-1.487	0.001
4	A	17	ARG	1	0.963	0.976	5.376	18.805	18.814	-0.001	-0.006	-0.002	0.000
5	A	18	LYS	1	0.863	0.942	5.368	46.584	46.584	0.000	0.000	0.000	0.000
6	A	19	PRO	0	0.040	0.011	8.149	-1.809	-1.809	0.000	0.000	0.000	0.000
7	A	20	LYS	1	0.992	0.979	7.188	27.291	27.291	0.000	0.000	0.000	0.000
8	A	21	GLN	0	0.031	0.038	8.200	-0.234	-0.234	0.000	0.000	0.000	0.000
9	A	22	GLU	-1	-0.754	-0.889	5.613	-46.534	-46.534	0.000	0.000	0.000	0.000
10	A	23	ARG	1	0.901	0.944	9.368	24.044	24.044	0.000	0.000	0.000	0.000
11	A	24	SER	0	0.020	0.012	11.351	1.746	1.746	0.000	0.000	0.000	0.000
12	A	25	ILE	0	0.043	0.023	11.856	1.877	1.877	0.000	0.000	0.000	0.000
13	A	26	GLU	-1	-0.847	-0.907	13.141	-21.997	-21.997	0.000	0.000	0.000	0.000
14	A	27	LYS	1	0.950	0.974	15.612	18.332	18.332	0.000	0.000	0.000	0.000
15	A	28	ARG	1	0.959	1.002	17.052	15.937	15.937	0.000	0.000	0.000	0.000
16	A	29	ASN	0	0.040	0.013	17.024	1.744	1.744	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.870	0.970	19.696	13.793	13.793	0.000	0.000	0.000	0.000
18	A	31	ILE	0	-0.011	-0.015	20.881	0.674	0.674	0.000	0.000	0.000	0.000
19	A	32	LEU	0	-0.037	-0.010	21.436	0.540	0.540	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.030	-0.024	24.126	0.178	0.178	0.000	0.000	0.000	0.000
21	A	34	VAL	0	-0.011	-0.012	25.769	0.484	0.484	0.000	0.000	0.000	0.000
22	A	35	ALA	0	0.000	-0.003	27.363	0.443	0.443	0.000	0.000	0.000	0.000
23	A	36	LYS	1	0.861	0.918	28.591	10.699	10.699	0.000	0.000	0.000	0.000
24	A	37	ASP	-1	-0.825	-0.890	29.814	-10.390	-10.390	0.000	0.000	0.000	0.000
25	A	38	LEU	0	-0.041	-0.028	30.852	0.315	0.315	0.000	0.000	0.000	0.000
26	A	39	PHE	0	-0.033	-0.035	31.013	0.261	0.261	0.000	0.000	0.000	0.000
27	A	40	SER	0	-0.012	-0.024	33.805	0.283	0.283	0.000	0.000	0.000	0.000
28	A	41	ASP	-1	-0.970	-0.962	36.104	-8.296	-8.296	0.000	0.000	0.000	0.000
29	A	42	LYS	1	0.842	0.898	36.990	8.721	8.721	0.000	0.000	0.000	0.000
30	A	43	THR	0	-0.011	0.002	38.782	0.282	0.282	0.000	0.000	0.000	0.000
31	A	44	TYR	0	-0.025	-0.058	33.267	-0.187	-0.187	0.000	0.000	0.000	0.000
32	A	45	PHE	0	0.008	-0.001	37.058	-0.194	-0.194	0.000	0.000	0.000	0.000
33	A	46	ASN	0	-0.033	0.010	39.762	0.073	0.073	0.000	0.000	0.000	0.000
34	A	47	VAL	0	0.020	0.021	33.389	-0.122	-0.122	0.000	0.000	0.000	0.000
35	A	48	THR	0	0.013	0.011	34.979	-0.090	-0.090	0.000	0.000	0.000	0.000
36	A	49	THR	0	0.047	0.001	29.272	-0.148	-0.148	0.000	0.000	0.000	0.000
37	A	50	ASN	0	0.009	-0.002	29.999	-0.630	-0.630	0.000	0.000	0.000	0.000
38	A	51	GLU	-1	-0.822	-0.885	30.921	-9.176	-9.176	0.000	0.000	0.000	0.000
39	A	52	ILE	0	0.028	0.014	27.184	-0.256	-0.256	0.000	0.000	0.000	0.000
40	A	53	ALA	0	-0.013	-0.009	26.327	-0.422	-0.422	0.000	0.000	0.000	0.000
41	A	54	LYS	1	0.892	0.942	26.312	10.783	10.783	0.000	0.000	0.000	0.000
42	A	55	LYS	1	0.980	0.994	27.803	9.819	9.819	0.000	0.000	0.000	0.000
43	A	56	ALA	0	-0.026	-0.022	23.637	-0.259	-0.259	0.000	0.000	0.000	0.000
44	A	57	ASP	-1	-0.874	-0.929	23.058	-12.787	-12.787	0.000	0.000	0.000	0.000
45	A	58	VAL	0	-0.096	-0.042	20.780	-0.975	-0.975	0.000	0.000	0.000	0.000
46	A	59	SER	0	0.037	0.009	23.227	0.706	0.706	0.000	0.000	0.000	0.000
47	A	60	VAL	0	0.088	0.018	24.991	-0.300	-0.300	0.000	0.000	0.000	0.000
48	A	61	GLY	0	0.044	0.028	25.821	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	62	THR	0	-0.046	-0.021	19.728	-0.272	-0.272	0.000	0.000	0.000	0.000
50	A	63	LEU	0	0.002	0.008	21.672	-0.558	-0.558	0.000	0.000	0.000	0.000
51	A	64	TYR	0	0.031	0.006	23.859	-0.128	-0.128	0.000	0.000	0.000	0.000
52	A	65	ALA	0	-0.043	-0.003	20.324	0.017	0.017	0.000	0.000	0.000	0.000
53	A	66	TYR	0	-0.134	-0.081	16.041	-0.751	-0.751	0.000	0.000	0.000	0.000
54	A	67	PHE	0	-0.027	-0.033	21.521	-0.189	-0.189	0.000	0.000	0.000	0.000
55	A	68	ALA	0	0.066	0.042	25.254	0.142	0.142	0.000	0.000	0.000	0.000
56	A	69	SER	0	-0.037	-0.032	28.000	0.428	0.428	0.000	0.000	0.000	0.000
57	A	70	LYS	1	0.869	0.912	29.308	8.514	8.514	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.728	-0.858	30.908	-9.362	-9.362	0.000	0.000	0.000	0.000
59	A	72	ASP	-1	-0.875	-0.888	27.007	-10.941	-10.941	0.000	0.000	0.000	0.000
60	A	73	ILE	0	-0.045	-0.028	26.094	-0.377	-0.377	0.000	0.000	0.000	0.000
61	A	74	LEU	0	0.039	0.021	27.765	-0.229	-0.229	0.000	0.000	0.000	0.000
62	A	75	THR	0	-0.015	-0.012	28.506	0.054	0.054	0.000	0.000	0.000	0.000
63	A	76	ALA	0	-0.077	-0.039	24.673	-0.156	-0.156	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.043	-0.021	26.656	-0.204	-0.204	0.000	0.000	0.000	0.000
65	A	78	LEU	0	0.038	0.025	28.589	0.081	0.081	0.000	0.000	0.000	0.000
66	A	79	LYS	1	0.932	0.975	27.274	11.321	11.321	0.000	0.000	0.000	0.000
67	A	80	ARG	1	0.892	0.936	20.267	14.177	14.177	0.000	0.000	0.000	0.000
68	A	81	TYR	0	0.026	-0.005	27.769	-0.107	-0.107	0.000	0.000	0.000	0.000
69	A	82	ASN	0	-0.024	-0.010	30.860	0.621	0.621	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.861	-0.927	27.031	-11.231	-11.231	0.000	0.000	0.000	0.000
71	A	84	PHE	0	-0.009	0.021	29.315	-0.055	-0.055	0.000	0.000	0.000	0.000
72	A	85	PHE	0	0.050	0.038	30.341	0.184	0.184	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.022	-0.019	31.883	0.216	0.216	0.000	0.000	0.000	0.000
74	A	87	THR	0	-0.079	-0.069	28.242	0.102	0.102	0.000	0.000	0.000	0.000
75	A	88	THR	0	-0.080	-0.044	30.700	0.050	0.050	0.000	0.000	0.000	0.000
76	A	89	ILE	0	0.019	0.024	33.394	0.222	0.222	0.000	0.000	0.000	0.000
77	A	90	PHE	0	-0.038	-0.024	36.370	0.236	0.236	0.000	0.000	0.000	0.000
78	A	91	ALA	0	-0.005	0.002	34.316	0.201	0.201	0.000	0.000	0.000	0.000
79	A	92	ASP	-1	-0.875	-0.940	36.482	-8.383	-8.383	0.000	0.000	0.000	0.000
80	A	93	ILE	0	0.009	0.011	39.144	0.227	0.227	0.000	0.000	0.000	0.000
81	A	94	ASN	0	0.008	-0.002	38.460	0.444	0.444	0.000	0.000	0.000	0.000
82	A	95	SER	0	0.008	0.013	40.436	0.085	0.085	0.000	0.000	0.000	0.000
83	A	96	GLN	0	-0.008	-0.023	41.836	0.090	0.090	0.000	0.000	0.000	0.000
84	A	97	ASP	-1	-0.838	-0.889	43.213	-7.067	-7.067	0.000	0.000	0.000	0.000
85	A	98	SER	0	-0.028	-0.029	44.216	0.179	0.179	0.000	0.000	0.000	0.000
86	A	99	LEU	0	-0.006	0.003	46.233	0.161	0.161	0.000	0.000	0.000	0.000
87	A	100	ASP	-1	-0.795	-0.875	48.522	-6.367	-6.367	0.000	0.000	0.000	0.000
88	A	101	ARG	1	0.783	0.879	45.278	7.100	7.100	0.000	0.000	0.000	0.000
89	A	102	PHE	0	0.000	-0.014	50.658	0.143	0.143	0.000	0.000	0.000	0.000
90	A	103	LYS	1	0.781	0.884	52.576	5.995	5.995	0.000	0.000	0.000	0.000
91	A	104	LYS	1	0.830	0.918	53.117	6.058	6.058	0.000	0.000	0.000	0.000
92	A	105	ASN	0	0.017	-0.014	54.906	0.185	0.185	0.000	0.000	0.000	0.000
93	A	106	PRO	0	0.051	0.044	54.588	-0.103	-0.103	0.000	0.000	0.000	0.000
94	A	107	LYS	1	0.872	0.930	53.984	5.306	5.306	0.000	0.000	0.000	0.000
95	A	108	GLU	-1	-0.889	-0.910	51.451	-6.112	-6.112	0.000	0.000	0.000	0.000
96	A	109	TRP	0	-0.001	-0.010	47.605	-0.086	-0.086	0.000	0.000	0.000	0.000
97	A	110	LEU	0	0.015	0.017	49.276	-0.137	-0.137	0.000	0.000	0.000	0.000
98	A	111	ASN	0	-0.028	-0.025	50.113	-0.109	-0.109	0.000	0.000	0.000	0.000
99	A	112	VAL	0	-0.036	-0.012	45.099	-0.104	-0.104	0.000	0.000	0.000	0.000
100	A	113	LEU	0	0.043	0.031	44.721	-0.172	-0.172	0.000	0.000	0.000	0.000
101	A	114	ILE	0	0.028	0.005	45.315	-0.144	-0.144	0.000	0.000	0.000	0.000
102	A	115	ASN	0	0.006	0.004	45.527	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	116	GLN	0	0.007	-0.006	41.102	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	117	LEU	0	-0.018	-0.018	41.191	-0.208	-0.208	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.004	0.013	42.729	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	119	ALA	0	-0.033	-0.021	39.849	-0.103	-0.103	0.000	0.000	0.000	0.000
107	A	120	ALA	0	-0.001	0.016	37.802	-0.277	-0.277	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.822	-0.904	34.543	-8.573	-8.573	0.000	0.000	0.000	0.000
109	A	122	ASP	-1	-0.861	-0.929	32.171	-10.014	-10.014	0.000	0.000	0.000	0.000
110	A	123	LYS	1	0.880	0.931	35.004	8.074	8.074	0.000	0.000	0.000	0.000
111	A	124	ILE	0	0.038	0.028	35.999	0.117	0.117	0.000	0.000	0.000	0.000
112	A	125	PHE	0	-0.017	-0.015	31.695	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	126	HIS	0	0.000	0.008	36.029	-0.226	-0.226	0.000	0.000	0.000	0.000
114	A	127	ALA	0	0.094	0.051	37.994	0.094	0.094	0.000	0.000	0.000	0.000
115	A	128	GLN	0	-0.018	-0.007	36.949	0.128	0.128	0.000	0.000	0.000	0.000
116	A	129	ILE	0	-0.042	-0.031	34.159	0.009	0.009	0.000	0.000	0.000	0.000
117	A	130	GLU	-1	-0.799	-0.910	38.304	-7.375	-7.375	0.000	0.000	0.000	0.000
118	A	131	MET	0	-0.044	-0.008	41.067	0.165	0.165	0.000	0.000	0.000	0.000
119	A	132	LEU	0	-0.035	-0.026	36.532	0.074	0.074	0.000	0.000	0.000	0.000
120	A	133	ALA	0	0.013	0.014	40.660	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	134	TYR	0	-0.034	-0.012	42.399	0.163	0.163	0.000	0.000	0.000	0.000
122	A	135	ALA	0	-0.035	-0.017	42.116	0.111	0.111	0.000	0.000	0.000	0.000
123	A	136	ILE	0	-0.046	-0.016	36.435	-0.102	-0.102	0.000	0.000	0.000	0.000
124	A	137	PRO	0	0.027	0.000	39.402	-0.053	-0.053	0.000	0.000	0.000	0.000
125	A	138	GLN	0	-0.013	-0.022	32.429	-0.157	-0.157	0.000	0.000	0.000	0.000
126	A	139	ALA	0	0.029	0.016	36.896	-0.079	-0.079	0.000	0.000	0.000	0.000
127	A	140	LYS	1	0.846	0.907	37.903	7.152	7.152	0.000	0.000	0.000	0.000
128	A	141	ALA	0	0.015	0.009	38.623	0.059	0.059	0.000	0.000	0.000	0.000
129	A	142	LEU	0	-0.038	-0.013	34.226	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	143	LEU	0	0.014	0.013	37.684	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	144	GLU	-1	-0.796	-0.879	40.590	-7.052	-7.052	0.000	0.000	0.000	0.000
132	A	145	GLU	-1	-0.845	-0.908	38.407	-7.814	-7.814	0.000	0.000	0.000	0.000
133	A	146	HIS	1	0.856	0.927	35.153	8.824	8.824	0.000	0.000	0.000	0.000
134	A	147	ASN	0	0.037	0.029	40.401	0.146	0.146	0.000	0.000	0.000	0.000
135	A	148	ASN	0	-0.005	-0.013	43.126	0.297	0.297	0.000	0.000	0.000	0.000
136	A	149	ASN	0	-0.096	-0.061	38.929	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	150	LEU	0	0.033	0.021	41.683	0.061	0.061	0.000	0.000	0.000	0.000
138	A	151	LYS	1	0.802	0.908	44.328	6.693	6.693	0.000	0.000	0.000	0.000
139	A	152	ASN	0	-0.005	-0.018	44.717	0.305	0.305	0.000	0.000	0.000	0.000
140	A	153	LEU	0	-0.021	0.003	43.887	0.078	0.078	0.000	0.000	0.000	0.000
141	A	154	THR	0	0.056	0.022	46.044	0.132	0.132	0.000	0.000	0.000	0.000
142	A	155	TYR	0	-0.024	-0.013	49.445	0.170	0.170	0.000	0.000	0.000	0.000
143	A	156	LYS	1	0.878	0.943	43.041	7.465	7.465	0.000	0.000	0.000	0.000
144	A	157	CYS	0	-0.045	-0.011	48.485	0.044	0.044	0.000	0.000	0.000	0.000
145	A	158	LEU	0	0.009	-0.001	51.104	0.111	0.111	0.000	0.000	0.000	0.000
146	A	159	LEU	0	-0.055	-0.015	51.616	0.116	0.116	0.000	0.000	0.000	0.000
147	A	160	TYR	0	0.009	-0.026	51.363	0.134	0.134	0.000	0.000	0.000	0.000
148	A	161	TYR	0	-0.014	-0.011	53.572	0.054	0.054	0.000	0.000	0.000	0.000
149	A	162	SER	0	-0.062	-0.037	56.339	0.125	0.125	0.000	0.000	0.000	0.000
150	A	163	ASP	-1	-0.846	-0.908	55.129	-5.747	-5.747	0.000	0.000	0.000	0.000
151	A	164	GLN	0	0.007	0.025	56.616	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	165	ALA	0	0.025	0.005	54.322	-0.105	-0.105	0.000	0.000	0.000	0.000
153	A	166	ALA	0	-0.023	-0.028	53.661	-0.130	-0.130	0.000	0.000	0.000	0.000
154	A	167	ASN	0	0.062	0.046	55.686	0.136	0.136	0.000	0.000	0.000	0.000
155	A	168	PRO	0	0.048	0.012	56.987	-0.075	-0.075	0.000	0.000	0.000	0.000
156	A	169	SER	0	-0.013	-0.001	58.089	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	170	PHE	0	0.064	0.021	55.931	-0.048	-0.048	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.893	0.963	49.062	6.387	6.387	0.000	0.000	0.000	0.000
159	A	172	THR	0	-0.009	-0.006	54.089	-0.092	-0.092	0.000	0.000	0.000	0.000
160	A	173	LEU	0	0.014	0.011	56.147	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	174	SER	0	-0.058	-0.048	51.270	-0.090	-0.090	0.000	0.000	0.000	0.000
162	A	175	LEU	0	-0.032	-0.020	51.258	-0.124	-0.124	0.000	0.000	0.000	0.000
163	A	176	VAL	0	0.043	0.026	52.538	-0.062	-0.062	0.000	0.000	0.000	0.000
164	A	177	VAL	0	0.012	0.002	52.516	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	178	PHE	0	0.025	0.002	45.276	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	179	ASP	-1	-0.769	-0.870	49.891	-6.525	-6.525	0.000	0.000	0.000	0.000
167	A	180	PHE	0	-0.036	-0.023	51.419	0.028	0.028	0.000	0.000	0.000	0.000
168	A	181	ILE	0	-0.027	-0.009	48.235	0.010	0.010	0.000	0.000	0.000	0.000
169	A	182	SER	0	-0.070	-0.040	47.329	-0.106	-0.106	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.022	0.014	48.797	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	184	LEU	0	-0.036	-0.005	51.735	0.036	0.036	0.000	0.000	0.000	0.000
172	A	185	VAL	0	-0.001	-0.017	45.207	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	186	ASP	-1	-0.822	-0.923	46.380	-6.985	-6.985	0.000	0.000	0.000	0.000
174	A	187	GLU	-1	-0.932	-0.958	48.355	-5.992	-5.992	0.000	0.000	0.000	0.000
175	A	188	LEU	0	-0.045	-0.032	49.343	0.015	0.015	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.076	-0.021	43.037	-0.133	-0.133	0.000	0.000	0.000	0.000
177	A	190	TYR	0	-0.086	-0.040	42.493	-0.227	-0.227	0.000	0.000	0.000	0.000
178	A	191	HIS	0	-0.023	0.003	47.489	0.098	0.098	0.000	0.000	0.000	0.000
179	A	192	GLU	-1	-0.965	-0.974	50.523	-6.431	-6.431	0.000	0.000	0.000	0.000
180	A	193	HIS	0	-0.006	-0.017	52.070	0.205	0.205	0.000	0.000	0.000	0.000
181	A	194	THR	0	-0.009	0.001	52.665	-0.074	-0.074	0.000	0.000	0.000	0.000
182	A	195	GLN	0	0.032	0.003	49.475	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	196	GLU	-1	-0.871	-0.931	53.611	-5.531	-5.531	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.913	-0.954	56.499	-5.392	-5.392	0.000	0.000	0.000	0.000
185	A	198	ALA	0	0.064	0.028	51.715	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	HIS	0	-0.064	-0.022	53.862	-0.114	-0.114	0.000	0.000	0.000	0.000
187	A	200	GLN	0	0.015	-0.007	55.075	0.055	0.055	0.000	0.000	0.000	0.000
188	A	201	ILE	0	0.050	0.046	54.629	0.067	0.067	0.000	0.000	0.000	0.000
189	A	202	LYS	1	0.915	0.962	49.688	6.450	6.450	0.000	0.000	0.000	0.000
190	A	203	LYS	1	0.835	0.919	54.311	5.317	5.317	0.000	0.000	0.000	0.000
191	A	204	THR	0	0.019	-0.014	57.145	0.081	0.081	0.000	0.000	0.000	0.000
192	A	205	GLY	0	0.039	0.031	56.122	0.070	0.070	0.000	0.000	0.000	0.000
193	A	206	ILE	0	-0.015	-0.016	52.131	0.016	0.016	0.000	0.000	0.000	0.000
194	A	207	ASP	-1	-0.864	-0.938	56.166	-5.330	-5.330	0.000	0.000	0.000	0.000
195	A	208	SER	0	-0.031	-0.023	59.295	0.091	0.091	0.000	0.000	0.000	0.000
196	A	209	LEU	0	0.006	0.000	53.545	0.038	0.038	0.000	0.000	0.000	0.000
197	A	210	ASP	-1	-0.792	-0.895	57.620	-5.483	-5.483	0.000	0.000	0.000	0.000
198	A	211	LEU	0	-0.009	0.004	58.748	0.049	0.049	0.000	0.000	0.000	0.000
199	A	212	ILE	0	0.014	0.005	59.182	0.050	0.050	0.000	0.000	0.000	0.000
200	A	213	ILE	0	0.000	0.006	54.794	0.027	0.027	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.804	0.864	59.109	5.446	5.446	0.000	0.000	0.000	0.000
202	A	215	SER	0	-0.101	-0.040	61.971	0.084	0.084	0.000	0.000	0.000	0.000
203	A	216	TYR	0	-0.022	-0.012	61.040	0.072	0.072	0.000	0.000	0.000	0.000
204	A	217	LEU	0	-0.065	-0.014	57.483	0.030	0.030	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:14:LYS)