FMO DATABASE

FMODB ID: QY8GY

Calculation Name: 1MW7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1MW7

Chain ID: A

ChEMBL ID:

UniProt ID: O24970

Base Structure: X-ray

Registration Date: 2023-06-21

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2528475.002939
FMO2-HF: Nuclear repulsion	2441910.786633
FMO2-HF: Total energy	-86564.216306
FMO2-MP2: Total energy	-86816.219998

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:21:LYS)

Summations of interaction energy for fragment #1(A:21: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.
-343.373	-344.287	31.197	-16.404	-13.88	-0.173

Interaction energy analysis for fragmet #1(A:21:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.896

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	23	PHE	0	0.020	0.005	3.887	1.019	3.113	-0.016	-1.082	-0.996	0.000
4	A	24	PRO	0	0.031	0.009	2.239	0.592	1.390	1.718	-0.896	-1.620	0.002
5	A	25	LYS	1	0.855	0.944	3.305	65.772	66.397	0.020	-0.113	-0.533	0.000
6	A	26	LEU	0	0.050	0.022	6.512	2.821	2.821	0.000	0.000	0.000	0.000
7	A	27	ALA	0	-0.009	-0.006	7.863	2.099	2.099	0.000	0.000	0.000	0.000
8	A	28	LYS	1	0.805	0.906	8.218	28.113	28.113	0.000	0.000	0.000	0.000
9	A	29	ALA	0	0.068	0.026	10.595	1.448	1.448	0.000	0.000	0.000	0.000
10	A	30	ILE	0	-0.034	-0.018	11.960	1.340	1.340	0.000	0.000	0.000	0.000
11	A	31	THR	0	-0.068	-0.047	12.661	0.993	0.993	0.000	0.000	0.000	0.000
12	A	32	LEU	0	0.020	0.000	14.676	0.781	0.781	0.000	0.000	0.000	0.000
13	A	33	ALA	0	0.029	0.021	16.468	0.756	0.756	0.000	0.000	0.000	0.000
14	A	34	ALA	0	-0.012	0.001	18.081	0.743	0.743	0.000	0.000	0.000	0.000
15	A	35	LYS	1	0.806	0.902	19.050	13.493	13.493	0.000	0.000	0.000	0.000
16	A	36	ASP	-1	-0.878	-0.930	20.712	-13.476	-13.476	0.000	0.000	0.000	0.000
17	A	37	GLY	0	0.025	0.016	22.873	0.253	0.253	0.000	0.000	0.000	0.000
18	A	38	GLY	0	-0.022	0.011	23.684	0.418	0.418	0.000	0.000	0.000	0.000
19	A	39	SER	0	-0.026	-0.049	22.386	-0.492	-0.492	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.831	-0.889	23.438	-10.313	-10.313	0.000	0.000	0.000	0.000
21	A	41	PRO	0	-0.023	-0.016	22.238	-0.067	-0.067	0.000	0.000	0.000	0.000
22	A	42	ASP	-1	-0.865	-0.920	24.339	-9.894	-9.894	0.000	0.000	0.000	0.000
23	A	43	THR	0	-0.029	-0.034	27.601	0.085	0.085	0.000	0.000	0.000	0.000
24	A	44	ASN	0	-0.049	-0.015	21.891	-0.195	-0.195	0.000	0.000	0.000	0.000
25	A	45	ALA	0	0.042	0.008	23.503	-0.323	-0.323	0.000	0.000	0.000	0.000
26	A	46	LYS	1	0.871	0.927	19.232	14.289	14.289	0.000	0.000	0.000	0.000
27	A	47	LEU	0	-0.004	-0.004	18.054	-0.809	-0.809	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.856	0.918	18.924	10.415	10.415	0.000	0.000	0.000	0.000
29	A	49	THR	0	0.017	0.009	18.055	-0.216	-0.216	0.000	0.000	0.000	0.000
30	A	50	ALA	0	-0.004	0.002	14.766	-0.753	-0.753	0.000	0.000	0.000	0.000
31	A	51	ILE	0	-0.031	-0.032	14.739	-0.677	-0.677	0.000	0.000	0.000	0.000
32	A	52	LEU	0	-0.012	0.007	16.466	-0.230	-0.230	0.000	0.000	0.000	0.000
33	A	53	ASN	0	0.052	0.019	13.230	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	54	ALA	0	0.003	-0.005	11.882	-0.970	-0.970	0.000	0.000	0.000	0.000
35	A	55	LYS	1	0.904	0.943	12.818	12.870	12.870	0.000	0.000	0.000	0.000
36	A	56	ALA	0	0.037	0.039	14.833	0.206	0.206	0.000	0.000	0.000	0.000
37	A	57	GLN	0	-0.040	-0.013	8.808	-1.298	-1.298	0.000	0.000	0.000	0.000
38	A	58	ASN	0	-0.046	-0.024	10.537	-0.084	-0.084	0.000	0.000	0.000	0.000
39	A	59	MET	0	-0.041	-0.001	8.455	0.401	0.401	0.000	0.000	0.000	0.000
40	A	60	PRO	0	-0.004	0.000	11.550	1.003	1.003	0.000	0.000	0.000	0.000
41	A	61	LYS	1	0.863	0.903	14.391	11.673	11.673	0.000	0.000	0.000	0.000
42	A	62	ASP	-1	-0.827	-0.920	16.767	-12.259	-12.259	0.000	0.000	0.000	0.000
43	A	63	ASN	0	-0.029	-0.014	10.998	-0.076	-0.076	0.000	0.000	0.000	0.000
44	A	64	ILE	0	0.057	0.026	13.122	-0.259	-0.259	0.000	0.000	0.000	0.000
45	A	65	ASP	-1	-0.851	-0.886	14.699	-11.695	-11.695	0.000	0.000	0.000	0.000
46	A	66	ALA	0	0.032	0.006	14.202	0.221	0.221	0.000	0.000	0.000	0.000
47	A	67	ALA	0	-0.038	-0.022	12.596	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	68	ILE	0	0.031	0.014	14.505	0.152	0.152	0.000	0.000	0.000	0.000
49	A	69	LYS	1	0.834	0.887	18.125	11.808	11.808	0.000	0.000	0.000	0.000
50	A	70	ARG	1	0.888	0.970	11.532	17.385	17.385	0.000	0.000	0.000	0.000
51	A	71	ALA	0	0.068	0.052	17.483	0.030	0.030	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.023	-0.007	19.016	0.175	0.175	0.000	0.000	0.000	0.000
53	A	73	SER	0	-0.040	-0.038	18.899	0.347	0.347	0.000	0.000	0.000	0.000
54	A	74	LYS	1	0.855	0.905	20.091	12.451	12.451	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.837	-0.905	15.676	-14.388	-14.388	0.000	0.000	0.000	0.000
56	A	76	GLY	0	0.036	0.020	15.777	-0.899	-0.899	0.000	0.000	0.000	0.000
57	A	77	ASN	0	-0.101	-0.048	17.762	0.453	0.453	0.000	0.000	0.000	0.000
58	A	78	LEU	0	0.023	0.019	12.570	-0.109	-0.109	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.017	-0.008	16.411	0.879	0.879	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.835	-0.921	16.380	-17.815	-17.815	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.046	-0.018	16.361	1.026	1.026	0.000	0.000	0.000	0.000
62	A	82	THR	0	0.008	0.012	15.612	-1.292	-1.292	0.000	0.000	0.000	0.000
63	A	83	TYR	0	0.014	-0.007	14.344	1.449	1.449	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.741	-0.871	16.172	-15.381	-15.381	0.000	0.000	0.000	0.000
65	A	85	GLY	0	0.012	-0.006	16.915	0.095	0.095	0.000	0.000	0.000	0.000
66	A	86	LYS	1	0.866	0.947	17.844	13.611	13.611	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.024	0.002	16.804	-0.397	-0.397	0.000	0.000	0.000	0.000
68	A	88	ASN	0	0.005	-0.008	18.887	1.357	1.357	0.000	0.000	0.000	0.000
69	A	89	PHE	0	0.015	-0.003	18.537	-0.184	-0.184	0.000	0.000	0.000	0.000
70	A	90	GLY	0	0.037	0.042	22.231	0.203	0.203	0.000	0.000	0.000	0.000
71	A	91	VAL	0	0.025	0.030	15.589	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	92	LEU	0	-0.062	-0.037	18.464	0.345	0.345	0.000	0.000	0.000	0.000
73	A	93	ILE	0	0.025	-0.001	12.889	-0.685	-0.685	0.000	0.000	0.000	0.000
74	A	94	ILE	0	-0.025	-0.007	14.780	1.105	1.105	0.000	0.000	0.000	0.000
75	A	95	MET	0	-0.014	0.002	10.765	-1.963	-1.963	0.000	0.000	0.000	0.000
76	A	96	GLU	-1	-0.759	-0.840	11.474	-17.259	-17.259	0.000	0.000	0.000	0.000
77	A	97	CYS	0	-0.019	0.004	11.016	-3.058	-3.058	0.000	0.000	0.000	0.000
78	A	98	MET	0	0.016	0.028	11.489	1.825	1.825	0.000	0.000	0.000	0.000
79	A	99	THR	0	0.009	-0.004	11.819	-1.036	-1.036	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.813	-0.864	13.249	-18.373	-18.373	0.000	0.000	0.000	0.000
81	A	101	ASN	0	-0.022	-0.020	15.841	1.179	1.179	0.000	0.000	0.000	0.000
82	A	102	PRO	0	0.089	0.039	17.013	-0.775	-0.775	0.000	0.000	0.000	0.000
83	A	103	THR	0	-0.013	-0.007	18.172	-0.392	-0.392	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.769	0.832	12.655	21.423	21.423	0.000	0.000	0.000	0.000
85	A	105	THR	0	0.002	-0.005	12.669	-0.242	-0.242	0.000	0.000	0.000	0.000
86	A	106	ILE	0	-0.005	-0.003	14.415	-0.684	-0.684	0.000	0.000	0.000	0.000
87	A	107	ALA	0	-0.015	-0.006	17.106	0.268	0.268	0.000	0.000	0.000	0.000
88	A	108	ASN	0	-0.029	-0.017	11.021	2.132	2.132	0.000	0.000	0.000	0.000
89	A	109	LEU	0	0.066	0.041	10.883	-0.397	-0.397	0.000	0.000	0.000	0.000
90	A	110	LYS	1	0.906	0.965	13.450	16.366	16.366	0.000	0.000	0.000	0.000
91	A	111	SER	0	-0.062	-0.032	13.875	0.443	0.443	0.000	0.000	0.000	0.000
92	A	112	TYR	0	-0.036	-0.043	9.440	0.542	0.542	0.000	0.000	0.000	0.000
93	A	113	PHE	0	0.077	0.031	13.203	0.160	0.160	0.000	0.000	0.000	0.000
94	A	114	ASN	0	-0.096	-0.058	15.961	1.442	1.442	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.944	0.979	13.565	22.714	22.714	0.000	0.000	0.000	0.000
96	A	116	THR	0	0.001	-0.007	15.178	-1.004	-1.004	0.000	0.000	0.000	0.000
97	A	117	GLN	0	0.006	0.016	17.484	-0.134	-0.134	0.000	0.000	0.000	0.000
98	A	118	GLY	0	0.019	0.018	19.972	-0.384	-0.384	0.000	0.000	0.000	0.000
99	A	119	ALA	0	0.002	0.010	17.295	-0.131	-0.131	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.073	-0.032	19.130	0.491	0.491	0.000	0.000	0.000	0.000
101	A	121	ILE	0	0.014	0.015	16.285	-0.249	-0.249	0.000	0.000	0.000	0.000
102	A	122	VAL	0	-0.062	-0.029	18.699	0.877	0.877	0.000	0.000	0.000	0.000
103	A	123	PRO	0	-0.013	-0.005	21.239	-0.400	-0.400	0.000	0.000	0.000	0.000
104	A	124	ASN	0	-0.032	-0.030	19.666	0.175	0.175	0.000	0.000	0.000	0.000
105	A	125	GLY	0	0.046	0.030	23.137	0.624	0.624	0.000	0.000	0.000	0.000
106	A	126	SER	0	-0.067	-0.046	23.195	0.489	0.489	0.000	0.000	0.000	0.000
107	A	127	LEU	0	-0.044	-0.030	19.042	0.166	0.166	0.000	0.000	0.000	0.000
108	A	128	GLU	-1	-0.903	-0.948	23.170	-11.617	-11.617	0.000	0.000	0.000	0.000
109	A	129	PHE	0	-0.031	-0.020	25.561	0.208	0.208	0.000	0.000	0.000	0.000
110	A	130	MET	0	-0.014	0.008	23.087	0.278	0.278	0.000	0.000	0.000	0.000
111	A	131	PHE	0	-0.030	-0.015	17.512	-0.546	-0.546	0.000	0.000	0.000	0.000
112	A	132	ASN	0	-0.006	0.011	22.380	0.947	0.947	0.000	0.000	0.000	0.000
113	A	133	ARG	1	0.757	0.851	16.721	16.503	16.503	0.000	0.000	0.000	0.000
114	A	134	LYS	1	0.811	0.868	21.006	12.750	12.750	0.000	0.000	0.000	0.000
115	A	135	SER	0	-0.058	-0.049	20.530	-0.949	-0.949	0.000	0.000	0.000	0.000
116	A	136	VAL	0	-0.042	-0.020	17.603	0.268	0.268	0.000	0.000	0.000	0.000
117	A	137	PHE	0	0.002	0.000	18.711	-0.767	-0.767	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.793	-0.866	14.934	-19.914	-19.914	0.000	0.000	0.000	0.000
119	A	139	CYS	0	-0.032	-0.022	19.081	0.209	0.209	0.000	0.000	0.000	0.000
120	A	140	LEU	0	0.022	0.023	19.052	-0.093	-0.093	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.880	0.943	21.567	11.210	11.210	0.000	0.000	0.000	0.000
122	A	142	ASN	0	-0.017	-0.035	23.290	0.779	0.779	0.000	0.000	0.000	0.000
123	A	143	GLU	-1	-0.878	-0.939	23.931	-10.625	-10.625	0.000	0.000	0.000	0.000
124	A	144	VAL	0	-0.001	-0.005	26.085	0.337	0.337	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.858	-0.927	28.602	-9.817	-9.817	0.000	0.000	0.000	0.000
126	A	146	ASN	0	-0.130	-0.060	28.200	0.678	0.678	0.000	0.000	0.000	0.000
127	A	147	LEU	0	-0.083	-0.039	28.960	0.332	0.332	0.000	0.000	0.000	0.000
128	A	148	LYS	1	0.870	0.936	32.740	8.115	8.115	0.000	0.000	0.000	0.000
129	A	149	LEU	0	-0.031	0.002	31.194	0.305	0.305	0.000	0.000	0.000	0.000
130	A	150	SER	0	-0.032	-0.040	32.710	-0.263	-0.263	0.000	0.000	0.000	0.000
131	A	151	LEU	0	0.027	0.004	28.384	-0.151	-0.151	0.000	0.000	0.000	0.000
132	A	152	GLU	-1	-0.840	-0.933	31.424	-9.068	-9.068	0.000	0.000	0.000	0.000
133	A	153	ASP	-1	-0.875	-0.907	34.521	-8.287	-8.287	0.000	0.000	0.000	0.000
134	A	154	LEU	0	-0.040	-0.021	26.867	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.915	-0.964	30.897	-9.947	-9.947	0.000	0.000	0.000	0.000
136	A	156	PHE	0	-0.020	-0.014	31.854	0.102	0.102	0.000	0.000	0.000	0.000
137	A	157	ALA	0	-0.031	-0.023	33.696	0.088	0.088	0.000	0.000	0.000	0.000
138	A	158	LEU	0	-0.012	-0.013	27.995	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	159	ILE	0	-0.003	0.013	31.801	-0.173	-0.173	0.000	0.000	0.000	0.000
140	A	160	ASP	-1	-0.946	-0.969	33.863	-8.325	-8.325	0.000	0.000	0.000	0.000
141	A	161	TYR	0	-0.114	-0.062	30.996	0.140	0.140	0.000	0.000	0.000	0.000
142	A	162	GLY	0	-0.010	-0.010	30.559	-0.323	-0.323	0.000	0.000	0.000	0.000
143	A	163	LEU	0	-0.032	-0.003	28.043	-0.436	-0.436	0.000	0.000	0.000	0.000
144	A	164	GLU	-1	-0.865	-0.930	27.087	-11.267	-11.267	0.000	0.000	0.000	0.000
145	A	165	GLU	-1	-0.879	-0.931	23.899	-13.004	-13.004	0.000	0.000	0.000	0.000
146	A	166	LEU	0	0.022	0.000	25.839	-0.334	-0.334	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.840	-0.895	20.747	-14.574	-14.574	0.000	0.000	0.000	0.000
148	A	168	GLU	-1	-0.881	-0.959	23.364	-11.399	-11.399	0.000	0.000	0.000	0.000
149	A	169	VAL	0	-0.030	-0.024	17.309	-0.307	-0.307	0.000	0.000	0.000	0.000
150	A	170	GLU	-1	-0.913	-0.973	20.240	-12.852	-12.852	0.000	0.000	0.000	0.000
151	A	171	ASP	-1	-0.875	-0.915	19.612	-13.922	-13.922	0.000	0.000	0.000	0.000
152	A	172	LYS	1	0.817	0.906	14.571	18.790	18.790	0.000	0.000	0.000	0.000
153	A	173	ILE	0	0.047	0.032	20.977	0.167	0.167	0.000	0.000	0.000	0.000
154	A	174	ILE	0	-0.053	-0.034	17.428	-0.779	-0.779	0.000	0.000	0.000	0.000
155	A	175	ILE	0	0.038	0.021	21.299	0.552	0.552	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.754	0.850	18.338	14.381	14.381	0.000	0.000	0.000	0.000
157	A	177	GLY	0	0.118	0.060	23.695	0.665	0.665	0.000	0.000	0.000	0.000
158	A	178	ASP	-1	-0.758	-0.866	24.733	-12.173	-12.173	0.000	0.000	0.000	0.000
159	A	179	TYR	0	-0.019	0.012	22.878	-0.361	-0.361	0.000	0.000	0.000	0.000
160	A	180	ASN	0	-0.077	-0.057	25.041	0.055	0.055	0.000	0.000	0.000	0.000
161	A	181	SER	0	-0.027	-0.007	27.379	0.370	0.370	0.000	0.000	0.000	0.000
162	A	182	PHE	0	-0.004	0.020	20.576	0.111	0.111	0.000	0.000	0.000	0.000
163	A	183	LYS	1	0.796	0.866	25.599	9.641	9.641	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.010	0.018	27.734	0.072	0.072	0.000	0.000	0.000	0.000
165	A	185	LEU	0	0.092	0.039	25.173	0.123	0.123	0.000	0.000	0.000	0.000
166	A	186	ASN	0	-0.072	-0.048	23.237	-0.467	-0.467	0.000	0.000	0.000	0.000
167	A	187	GLU	-1	-0.787	-0.879	26.124	-9.299	-9.299	0.000	0.000	0.000	0.000
168	A	188	GLY	0	0.065	0.051	29.485	0.368	0.368	0.000	0.000	0.000	0.000
169	A	189	PHE	0	0.026	-0.005	24.229	0.176	0.176	0.000	0.000	0.000	0.000
170	A	190	GLU	-1	-0.944	-0.960	27.223	-10.604	-10.604	0.000	0.000	0.000	0.000
171	A	191	SER	0	-0.091	-0.056	29.415	0.430	0.430	0.000	0.000	0.000	0.000
172	A	192	LEU	0	0.002	-0.004	30.219	0.326	0.326	0.000	0.000	0.000	0.000
173	A	193	LYS	1	0.791	0.897	29.948	8.887	8.887	0.000	0.000	0.000	0.000
174	A	194	LEU	0	0.037	0.039	25.918	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	195	PRO	0	-0.024	-0.025	23.280	-0.333	-0.333	0.000	0.000	0.000	0.000
176	A	196	ILE	0	0.001	0.029	19.386	-0.256	-0.256	0.000	0.000	0.000	0.000
177	A	197	LEU	0	-0.028	-0.016	15.918	-0.072	-0.072	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.825	0.890	12.047	21.138	21.138	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.037	0.034	16.510	0.670	0.670	0.000	0.000	0.000	0.000
180	A	200	SER	0	-0.054	-0.033	15.305	-1.281	-1.281	0.000	0.000	0.000	0.000
181	A	201	LEU	0	0.035	0.024	17.246	0.801	0.801	0.000	0.000	0.000	0.000
182	A	202	GLN	0	0.027	0.023	14.790	-0.967	-0.967	0.000	0.000	0.000	0.000
183	A	203	ARG	1	0.835	0.897	16.449	18.598	18.598	0.000	0.000	0.000	0.000
184	A	204	ILE	0	0.058	0.030	17.319	-1.042	-1.042	0.000	0.000	0.000	0.000
185	A	205	ALA	0	0.021	0.010	19.679	0.778	0.778	0.000	0.000	0.000	0.000
186	A	206	THR	0	-0.027	-0.025	21.367	0.188	0.188	0.000	0.000	0.000	0.000
187	A	207	THR	0	-0.080	-0.048	24.067	0.699	0.699	0.000	0.000	0.000	0.000
188	A	208	PRO	0	0.015	0.020	20.808	-0.273	-0.273	0.000	0.000	0.000	0.000
189	A	209	ILE	0	-0.066	-0.024	20.155	0.808	0.808	0.000	0.000	0.000	0.000
190	A	210	GLU	-1	-0.897	-0.928	20.139	-13.674	-13.674	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.060	-0.043	16.958	0.277	0.277	0.000	0.000	0.000	0.000
192	A	212	ASN	0	-0.010	-0.002	20.502	-0.635	-0.635	0.000	0.000	0.000	0.000
193	A	213	ASP	-1	-0.830	-0.933	18.728	-15.664	-15.664	0.000	0.000	0.000	0.000
194	A	214	GLU	-1	-0.917	-0.953	17.979	-14.194	-14.194	0.000	0.000	0.000	0.000
195	A	215	GLN	0	-0.014	-0.019	18.501	-0.760	-0.760	0.000	0.000	0.000	0.000
196	A	216	MET	0	0.022	0.042	14.028	-1.141	-1.141	0.000	0.000	0.000	0.000
197	A	217	GLU	-1	-0.817	-0.888	13.938	-20.535	-20.535	0.000	0.000	0.000	0.000
198	A	218	LEU	0	-0.091	-0.062	13.924	-1.219	-1.219	0.000	0.000	0.000	0.000
199	A	219	THR	0	-0.043	-0.038	13.176	-0.460	-0.460	0.000	0.000	0.000	0.000
200	A	220	GLU	-1	-0.861	-0.948	9.885	-26.768	-26.768	0.000	0.000	0.000	0.000
201	A	221	LYS	1	0.820	0.915	8.960	18.970	18.970	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.083	-0.036	10.492	-0.624	-0.624	0.000	0.000	0.000	0.000
203	A	223	LEU	0	0.017	-0.005	8.218	-2.024	-2.024	0.000	0.000	0.000	0.000
204	A	224	ASP	-1	-0.844	-0.916	4.549	-52.263	-52.216	-0.001	-0.002	-0.044	0.000
205	A	225	ARG	1	0.727	0.841	4.434	16.772	16.860	-0.001	-0.009	-0.078	0.000
206	A	226	ILE	0	-0.026	-0.009	6.768	-0.425	-0.425	0.000	0.000	0.000	0.000
207	A	227	GLU	-1	-0.816	-0.919	2.913	-56.052	-54.711	0.070	-0.667	-0.744	-0.004
208	A	228	ASP	-1	-0.895	-0.930	1.638	-165.420	-170.350	29.278	-14.875	-9.474	-0.170
209	A	229	ASP	-1	-0.792	-0.851	3.008	-20.518	-21.610	0.130	1.246	-0.284	-0.001
210	A	230	ASP	-1	-0.872	-0.951	4.651	-41.292	-41.177	-0.001	-0.006	-0.107	0.000
211	A	231	ASP	-1	-0.855	-0.880	6.732	-20.316	-20.316	0.000	0.000	0.000	0.000
212	A	232	VAL	0	0.002	-0.002	6.759	3.360	3.360	0.000	0.000	0.000	0.000
213	A	233	VAL	0	-0.052	-0.041	7.100	-4.591	-4.591	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.006	0.012	8.798	-0.141	-0.141	0.000	0.000	0.000	0.000
215	A	235	LEU	0	0.005	0.007	7.212	1.917	1.917	0.000	0.000	0.000	0.000
216	A	236	TYR	0	0.011	0.008	9.895	0.155	0.155	0.000	0.000	0.000	0.000
217	A	237	THR	0	0.009	-0.009	12.444	0.534	0.534	0.000	0.000	0.000	0.000
218	A	238	ASN	0	0.023	0.010	15.225	-0.515	-0.515	0.000	0.000	0.000	0.000
219	A	239	ILE	0	0.004	-0.001	13.650	0.846	0.846	0.000	0.000	0.000	0.000
220	A	240	GLU	-1	-0.940	-0.969	16.581	-16.143	-16.143	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:LYS)