FMO DATABASE

FMODB ID: Z625N

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	OptH
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	-2526980.280068
FMO2-HF: Nuclear repulsion	2440419.096401
FMO2-HF: Total energy	-86561.183667
FMO2-MP2: Total energy	-86813.378459

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.
-229.947	-224.946	0.505	-2.322	-3.182	0.004

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 : 1.031 / q_NPA : 1.007

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	0.032	0.008	3.826	0.820	3.789	-0.025	-1.503	-1.441	-0.002
4	A	24	PRO	0	0.032	0.005	2.870	-0.140	1.230	0.518	-0.705	-1.182	0.006
5	A	25	LYS	1	0.940	0.973	3.132	46.417	46.921	0.014	-0.107	-0.411	0.000
6	A	26	LEU	0	0.014	0.020	6.519	2.273	2.273	0.000	0.000	0.000	0.000
7	A	27	ALA	0	-0.025	-0.014	8.084	2.063	2.063	0.000	0.000	0.000	0.000
8	A	28	LYS	1	0.898	0.964	7.519	24.244	24.244	0.000	0.000	0.000	0.000
9	A	29	ALA	0	0.055	0.029	10.718	1.198	1.198	0.000	0.000	0.000	0.000
10	A	30	ILE	0	-0.042	-0.021	12.740	1.220	1.220	0.000	0.000	0.000	0.000
11	A	31	THR	0	-0.045	-0.026	13.189	0.984	0.984	0.000	0.000	0.000	0.000
12	A	32	LEU	0	0.017	0.005	14.810	0.674	0.674	0.000	0.000	0.000	0.000
13	A	33	ALA	0	0.024	0.018	16.661	0.662	0.662	0.000	0.000	0.000	0.000
14	A	34	ALA	0	-0.012	0.006	18.339	0.655	0.655	0.000	0.000	0.000	0.000
15	A	35	LYS	1	0.887	0.946	19.361	12.088	12.088	0.000	0.000	0.000	0.000
16	A	36	ASP	-1	-1.011	-0.993	21.045	-12.271	-12.271	0.000	0.000	0.000	0.000
17	A	37	GLY	0	0.047	0.011	23.312	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	38	GLY	0	-0.021	0.010	23.853	0.359	0.359	0.000	0.000	0.000	0.000
19	A	39	SER	0	-0.024	-0.027	22.635	-0.434	-0.434	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.844	-0.925	23.643	-9.877	-9.877	0.000	0.000	0.000	0.000
21	A	41	PRO	0	-0.008	-0.017	22.429	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	42	ASP	-1	-0.919	-0.957	24.590	-9.806	-9.806	0.000	0.000	0.000	0.000
23	A	43	THR	0	-0.034	-0.018	27.589	0.160	0.160	0.000	0.000	0.000	0.000
24	A	44	ASN	0	-0.040	0.011	22.224	-0.120	-0.120	0.000	0.000	0.000	0.000
25	A	45	ALA	0	0.015	-0.017	23.787	-0.339	-0.339	0.000	0.000	0.000	0.000
26	A	46	LYS	1	1.024	1.002	20.130	13.140	13.140	0.000	0.000	0.000	0.000
27	A	47	LEU	0	0.026	0.026	18.535	-0.797	-0.797	0.000	0.000	0.000	0.000
28	A	48	ARG	1	0.900	0.949	19.205	10.602	10.602	0.000	0.000	0.000	0.000
29	A	49	THR	0	0.022	0.020	17.928	-0.338	-0.338	0.000	0.000	0.000	0.000
30	A	50	ALA	0	-0.007	-0.001	15.137	-0.804	-0.804	0.000	0.000	0.000	0.000
31	A	51	ILE	0	-0.043	-0.031	15.125	-0.834	-0.834	0.000	0.000	0.000	0.000
32	A	52	LEU	0	-0.011	-0.003	16.437	-0.383	-0.383	0.000	0.000	0.000	0.000
33	A	53	ASN	0	0.025	0.008	12.953	-0.339	-0.339	0.000	0.000	0.000	0.000
34	A	54	ALA	0	0.001	-0.009	11.656	-1.115	-1.115	0.000	0.000	0.000	0.000
35	A	55	LYS	1	0.866	0.928	12.306	13.167	13.167	0.000	0.000	0.000	0.000
36	A	56	ALA	0	0.004	0.013	14.392	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	57	GLN	0	0.170	0.117	8.221	-2.435	-2.435	0.000	0.000	0.000	0.000
38	A	58	ASN	0	-0.171	-0.083	9.845	0.038	0.038	0.000	0.000	0.000	0.000
39	A	59	MET	0	-0.081	-0.035	8.752	0.667	0.667	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.008	0.010	11.165	1.247	1.247	0.000	0.000	0.000	0.000
41	A	61	LYS	1	1.014	0.997	14.137	11.926	11.926	0.000	0.000	0.000	0.000
42	A	62	ASP	-1	-0.882	-0.953	16.957	-12.710	-12.710	0.000	0.000	0.000	0.000
43	A	63	ASN	0	-0.043	-0.019	11.789	-0.387	-0.387	0.000	0.000	0.000	0.000
44	A	64	ILE	0	0.078	0.034	13.961	0.140	0.140	0.000	0.000	0.000	0.000
45	A	65	ASP	-1	-0.900	-0.935	15.197	-11.706	-11.706	0.000	0.000	0.000	0.000
46	A	66	ALA	0	0.013	-0.005	14.425	0.389	0.389	0.000	0.000	0.000	0.000
47	A	67	ALA	0	-0.067	-0.037	12.923	0.020	0.020	0.000	0.000	0.000	0.000
48	A	68	ILE	0	0.012	0.010	14.754	0.228	0.228	0.000	0.000	0.000	0.000
49	A	69	LYS	1	0.834	0.899	18.276	11.969	11.969	0.000	0.000	0.000	0.000
50	A	70	ARG	1	0.942	0.994	11.930	16.394	16.394	0.000	0.000	0.000	0.000
51	A	71	ALA	0	0.075	0.044	17.679	0.132	0.132	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.042	-0.016	19.347	0.406	0.406	0.000	0.000	0.000	0.000
53	A	73	SER	0	-0.015	-0.015	18.947	0.315	0.315	0.000	0.000	0.000	0.000
54	A	74	LYS	1	0.889	0.943	20.194	10.707	10.707	0.000	0.000	0.000	0.000
55	A	75	GLU	-1	-0.874	-0.946	15.562	-13.687	-13.687	0.000	0.000	0.000	0.000
56	A	76	GLY	0	-0.011	0.003	15.876	-0.732	-0.732	0.000	0.000	0.000	0.000
57	A	77	ASN	0	-0.083	-0.046	18.018	0.424	0.424	0.000	0.000	0.000	0.000
58	A	78	LEU	0	0.012	0.006	12.627	-0.172	-0.172	0.000	0.000	0.000	0.000
59	A	79	SER	0	-0.021	-0.008	16.086	0.679	0.679	0.000	0.000	0.000	0.000
60	A	80	GLU	-1	-0.895	-0.952	15.852	-17.112	-17.112	0.000	0.000	0.000	0.000
61	A	81	ILE	0	-0.057	-0.027	16.383	0.985	0.985	0.000	0.000	0.000	0.000
62	A	82	THR	0	-0.012	-0.007	16.635	-0.983	-0.983	0.000	0.000	0.000	0.000
63	A	83	TYR	0	0.008	0.004	16.240	1.002	1.002	0.000	0.000	0.000	0.000
64	A	84	GLU	-1	-0.729	-0.865	18.519	-14.117	-14.117	0.000	0.000	0.000	0.000
65	A	85	GLY	0	0.008	-0.003	19.107	0.350	0.350	0.000	0.000	0.000	0.000
66	A	86	LYS	1	0.938	0.994	19.954	12.212	12.212	0.000	0.000	0.000	0.000
67	A	87	ALA	0	0.035	0.005	18.427	-0.254	-0.254	0.000	0.000	0.000	0.000
68	A	88	ASN	0	0.009	-0.002	20.433	0.797	0.797	0.000	0.000	0.000	0.000
69	A	89	PHE	0	0.019	0.004	19.890	-0.175	-0.175	0.000	0.000	0.000	0.000
70	A	90	GLY	0	0.017	0.027	22.891	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	91	VAL	0	0.052	0.048	16.974	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	92	LEU	0	-0.075	-0.040	19.620	0.480	0.480	0.000	0.000	0.000	0.000
73	A	93	ILE	0	0.016	-0.008	14.437	-0.706	-0.706	0.000	0.000	0.000	0.000
74	A	94	ILE	0	0.004	0.000	16.209	1.008	1.008	0.000	0.000	0.000	0.000
75	A	95	MET	0	-0.041	-0.016	13.296	-1.370	-1.370	0.000	0.000	0.000	0.000
76	A	96	GLU	-1	-0.830	-0.891	13.849	-17.128	-17.128	0.000	0.000	0.000	0.000
77	A	97	CYS	0	-0.020	-0.005	12.080	-2.175	-2.175	0.000	0.000	0.000	0.000
78	A	98	MET	0	0.020	0.024	11.333	1.293	1.293	0.000	0.000	0.000	0.000
79	A	99	THR	0	-0.025	-0.015	11.358	-0.985	-0.985	0.000	0.000	0.000	0.000
80	A	100	ASP	-1	-0.842	-0.911	13.553	-15.534	-15.534	0.000	0.000	0.000	0.000
81	A	101	ASN	0	-0.002	-0.033	15.670	1.062	1.062	0.000	0.000	0.000	0.000
82	A	102	PRO	0	0.064	0.033	16.783	-0.488	-0.488	0.000	0.000	0.000	0.000
83	A	103	THR	0	-0.010	0.001	18.364	-0.177	-0.177	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.818	0.911	12.503	17.931	17.931	0.000	0.000	0.000	0.000
85	A	105	THR	0	0.027	0.017	13.485	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	106	ILE	0	-0.014	-0.001	15.392	-0.430	-0.430	0.000	0.000	0.000	0.000
87	A	107	ALA	0	-0.019	-0.012	18.529	0.120	0.120	0.000	0.000	0.000	0.000
88	A	108	ASN	0	0.041	0.021	13.227	0.877	0.877	0.000	0.000	0.000	0.000
89	A	109	LEU	0	0.055	0.043	13.504	-0.316	-0.316	0.000	0.000	0.000	0.000
90	A	110	LYS	1	0.891	0.953	16.310	13.965	13.965	0.000	0.000	0.000	0.000
91	A	111	SER	0	-0.047	-0.015	16.718	0.408	0.408	0.000	0.000	0.000	0.000
92	A	112	TYR	0	-0.039	-0.039	11.494	0.311	0.311	0.000	0.000	0.000	0.000
93	A	113	PHE	0	0.091	0.030	15.447	0.152	0.152	0.000	0.000	0.000	0.000
94	A	114	ASN	0	-0.057	-0.033	18.276	1.289	1.289	0.000	0.000	0.000	0.000
95	A	115	LYS	1	0.867	0.937	14.701	20.595	20.595	0.000	0.000	0.000	0.000
96	A	116	THR	0	-0.078	-0.027	17.308	-0.385	-0.385	0.000	0.000	0.000	0.000
97	A	117	GLN	0	0.027	-0.003	19.387	0.052	0.052	0.000	0.000	0.000	0.000
98	A	118	GLY	0	0.009	0.007	22.177	-0.220	-0.220	0.000	0.000	0.000	0.000
99	A	119	ALA	0	-0.007	0.017	19.008	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	120	SER	0	-0.091	-0.041	21.069	0.459	0.459	0.000	0.000	0.000	0.000
101	A	121	ILE	0	0.034	0.016	20.106	-0.156	-0.156	0.000	0.000	0.000	0.000
102	A	122	VAL	0	-0.064	-0.045	21.494	0.713	0.713	0.000	0.000	0.000	0.000
103	A	123	PRO	0	-0.025	-0.009	23.757	-0.338	-0.338	0.000	0.000	0.000	0.000
104	A	124	ASN	0	0.027	-0.006	22.258	-0.228	-0.228	0.000	0.000	0.000	0.000
105	A	125	GLY	0	0.019	0.012	25.365	0.518	0.518	0.000	0.000	0.000	0.000
106	A	126	SER	0	-0.067	-0.043	25.473	0.429	0.429	0.000	0.000	0.000	0.000
107	A	127	LEU	0	-0.079	-0.049	20.815	0.187	0.187	0.000	0.000	0.000	0.000
108	A	128	GLU	-1	-0.927	-0.957	25.072	-10.771	-10.771	0.000	0.000	0.000	0.000
109	A	129	PHE	0	-0.051	-0.036	27.442	0.232	0.232	0.000	0.000	0.000	0.000
110	A	130	MET	0	-0.014	0.006	24.643	0.256	0.256	0.000	0.000	0.000	0.000
111	A	131	PHE	0	-0.034	-0.010	18.667	-0.427	-0.427	0.000	0.000	0.000	0.000
112	A	132	ASN	0	0.025	0.022	22.965	0.813	0.813	0.000	0.000	0.000	0.000
113	A	133	ARG	1	0.899	0.958	19.606	14.268	14.268	0.000	0.000	0.000	0.000
114	A	134	LYS	1	0.925	0.934	21.346	13.027	13.027	0.000	0.000	0.000	0.000
115	A	135	SER	0	-0.084	-0.040	20.663	-0.916	-0.916	0.000	0.000	0.000	0.000
116	A	136	VAL	0	-0.012	-0.007	17.266	0.324	0.324	0.000	0.000	0.000	0.000
117	A	137	PHE	0	-0.009	-0.023	18.449	-0.741	-0.741	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.910	-0.946	14.027	-21.452	-21.452	0.000	0.000	0.000	0.000
119	A	139	CYS	0	-0.026	-0.018	18.318	0.298	0.298	0.000	0.000	0.000	0.000
120	A	140	LEU	0	0.082	0.046	17.792	-0.361	-0.361	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.927	0.966	21.005	12.231	12.231	0.000	0.000	0.000	0.000
122	A	142	ASN	0	0.030	-0.002	23.276	0.419	0.419	0.000	0.000	0.000	0.000
123	A	143	GLU	-1	-0.918	-0.967	22.656	-11.896	-11.896	0.000	0.000	0.000	0.000
124	A	144	VAL	0	-0.017	-0.020	25.173	0.477	0.477	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.921	-0.970	27.616	-10.649	-10.649	0.000	0.000	0.000	0.000
126	A	146	ASN	0	-0.019	0.018	27.935	0.592	0.592	0.000	0.000	0.000	0.000
127	A	147	LEU	0	-0.128	-0.047	28.423	0.404	0.404	0.000	0.000	0.000	0.000
128	A	148	LYS	1	0.863	0.919	32.068	8.658	8.658	0.000	0.000	0.000	0.000
129	A	149	LEU	0	-0.003	0.017	30.170	0.313	0.313	0.000	0.000	0.000	0.000
130	A	150	SER	0	-0.018	-0.009	31.509	-0.342	-0.342	0.000	0.000	0.000	0.000
131	A	151	LEU	0	0.029	0.000	27.017	-0.092	-0.092	0.000	0.000	0.000	0.000
132	A	152	GLU	-1	-0.869	-0.943	30.488	-9.399	-9.399	0.000	0.000	0.000	0.000
133	A	153	ASP	-1	-0.895	-0.946	33.697	-8.577	-8.577	0.000	0.000	0.000	0.000
134	A	154	LEU	0	-0.057	-0.031	26.324	0.010	0.010	0.000	0.000	0.000	0.000
135	A	155	GLU	-1	-0.910	-0.959	30.428	-10.408	-10.408	0.000	0.000	0.000	0.000
136	A	156	PHE	0	-0.042	-0.029	31.316	0.159	0.159	0.000	0.000	0.000	0.000
137	A	157	ALA	0	-0.024	-0.011	32.802	0.130	0.130	0.000	0.000	0.000	0.000
138	A	158	LEU	0	0.003	-0.014	27.311	0.052	0.052	0.000	0.000	0.000	0.000
139	A	159	ILE	0	-0.012	0.020	31.135	-0.169	-0.169	0.000	0.000	0.000	0.000
140	A	160	ASP	-1	-0.936	-0.955	33.159	-8.439	-8.439	0.000	0.000	0.000	0.000
141	A	161	TYR	0	-0.131	-0.087	30.684	0.102	0.102	0.000	0.000	0.000	0.000
142	A	162	GLY	0	0.002	-0.024	29.713	-0.349	-0.349	0.000	0.000	0.000	0.000
143	A	163	LEU	0	-0.049	0.003	27.541	-0.333	-0.333	0.000	0.000	0.000	0.000
144	A	164	GLU	-1	-0.915	-0.962	27.169	-11.197	-11.197	0.000	0.000	0.000	0.000
145	A	165	GLU	-1	-0.925	-0.979	24.456	-12.956	-12.956	0.000	0.000	0.000	0.000
146	A	166	LEU	0	0.016	0.008	25.054	-0.453	-0.453	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.861	-0.925	20.331	-15.215	-15.215	0.000	0.000	0.000	0.000
148	A	168	GLU	-1	-0.905	-0.977	22.576	-12.370	-12.370	0.000	0.000	0.000	0.000
149	A	169	VAL	0	-0.049	-0.030	16.141	-0.383	-0.383	0.000	0.000	0.000	0.000
150	A	170	GLU	-1	-0.922	-0.980	18.793	-14.483	-14.483	0.000	0.000	0.000	0.000
151	A	171	ASP	-1	-0.911	-0.939	18.691	-16.405	-16.405	0.000	0.000	0.000	0.000
152	A	172	LYS	1	0.891	0.958	13.662	21.311	21.311	0.000	0.000	0.000	0.000
153	A	173	ILE	0	-0.006	-0.001	20.006	0.198	0.198	0.000	0.000	0.000	0.000
154	A	174	ILE	0	-0.027	-0.012	16.961	-0.573	-0.573	0.000	0.000	0.000	0.000
155	A	175	ILE	0	0.042	0.024	20.511	0.524	0.524	0.000	0.000	0.000	0.000
156	A	176	ARG	1	0.830	0.919	18.041	15.147	15.147	0.000	0.000	0.000	0.000
157	A	177	GLY	0	0.132	0.066	23.280	0.651	0.651	0.000	0.000	0.000	0.000
158	A	178	ASP	-1	-0.860	-0.917	24.598	-11.886	-11.886	0.000	0.000	0.000	0.000
159	A	179	TYR	0	0.003	0.007	22.933	-0.432	-0.432	0.000	0.000	0.000	0.000
160	A	180	ASN	0	-0.035	-0.034	25.158	-0.248	-0.248	0.000	0.000	0.000	0.000
161	A	181	SER	0	-0.013	0.000	27.615	0.393	0.393	0.000	0.000	0.000	0.000
162	A	182	PHE	0	0.000	0.020	20.285	0.051	0.051	0.000	0.000	0.000	0.000
163	A	183	LYS	1	0.947	0.957	25.406	9.930	9.930	0.000	0.000	0.000	0.000
164	A	184	LEU	0	-0.006	0.024	27.516	0.027	0.027	0.000	0.000	0.000	0.000
165	A	185	LEU	0	0.107	0.051	25.012	0.070	0.070	0.000	0.000	0.000	0.000
166	A	186	ASN	0	-0.053	-0.033	22.726	-0.339	-0.339	0.000	0.000	0.000	0.000
167	A	187	GLU	-1	-0.937	-0.965	26.141	-9.185	-9.185	0.000	0.000	0.000	0.000
168	A	188	GLY	0	0.055	0.033	29.631	0.230	0.230	0.000	0.000	0.000	0.000
169	A	189	PHE	0	0.017	-0.013	23.896	0.134	0.134	0.000	0.000	0.000	0.000
170	A	190	GLU	-1	-0.982	-0.984	26.568	-10.940	-10.940	0.000	0.000	0.000	0.000
171	A	191	SER	0	-0.100	-0.048	28.900	0.408	0.408	0.000	0.000	0.000	0.000
172	A	192	LEU	0	-0.038	-0.022	29.872	0.301	0.301	0.000	0.000	0.000	0.000
173	A	193	LYS	1	0.851	0.930	29.281	9.144	9.144	0.000	0.000	0.000	0.000
174	A	194	LEU	0	0.023	0.022	25.053	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	195	PRO	0	-0.026	-0.018	22.619	-0.306	-0.306	0.000	0.000	0.000	0.000
176	A	196	ILE	0	-0.018	0.007	18.788	-0.225	-0.225	0.000	0.000	0.000	0.000
177	A	197	LEU	0	-0.033	-0.009	14.724	-0.184	-0.184	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.957	0.956	10.439	24.491	24.491	0.000	0.000	0.000	0.000
179	A	199	ALA	0	0.034	0.045	15.843	0.601	0.601	0.000	0.000	0.000	0.000
180	A	200	SER	0	-0.085	-0.047	15.160	-1.142	-1.142	0.000	0.000	0.000	0.000
181	A	201	LEU	0	0.009	0.007	17.229	0.795	0.795	0.000	0.000	0.000	0.000
182	A	202	GLN	0	0.007	0.004	13.997	-0.300	-0.300	0.000	0.000	0.000	0.000
183	A	203	ARG	1	0.809	0.895	17.178	17.626	17.626	0.000	0.000	0.000	0.000
184	A	204	ILE	0	0.056	0.020	17.874	-0.889	-0.889	0.000	0.000	0.000	0.000
185	A	205	ALA	0	0.004	0.009	19.842	0.779	0.779	0.000	0.000	0.000	0.000
186	A	206	THR	0	-0.028	-0.022	21.767	0.059	0.059	0.000	0.000	0.000	0.000
187	A	207	THR	0	-0.042	-0.022	25.022	0.499	0.499	0.000	0.000	0.000	0.000
188	A	208	PRO	0	0.002	0.007	20.979	-0.080	-0.080	0.000	0.000	0.000	0.000
189	A	209	ILE	0	-0.055	-0.011	20.396	0.739	0.739	0.000	0.000	0.000	0.000
190	A	210	GLU	-1	-0.890	-0.939	20.393	-13.853	-13.853	0.000	0.000	0.000	0.000
191	A	211	LEU	0	-0.060	-0.033	17.334	0.562	0.562	0.000	0.000	0.000	0.000
192	A	212	ASN	0	-0.002	0.015	20.304	-0.632	-0.632	0.000	0.000	0.000	0.000
193	A	213	ASP	-1	-0.832	-0.946	18.881	-16.493	-16.493	0.000	0.000	0.000	0.000
194	A	214	GLU	-1	-0.962	-0.968	18.643	-13.704	-13.704	0.000	0.000	0.000	0.000
195	A	215	GLN	0	-0.020	-0.037	19.642	-0.748	-0.748	0.000	0.000	0.000	0.000
196	A	216	MET	0	0.044	0.028	14.256	-0.836	-0.836	0.000	0.000	0.000	0.000
197	A	217	GLU	-1	-0.888	-0.931	14.865	-19.292	-19.292	0.000	0.000	0.000	0.000
198	A	218	LEU	0	-0.099	-0.056	15.267	-0.835	-0.835	0.000	0.000	0.000	0.000
199	A	219	THR	0	-0.067	-0.042	14.339	0.038	0.038	0.000	0.000	0.000	0.000
200	A	220	GLU	-1	-0.859	-0.946	10.085	-26.936	-26.936	0.000	0.000	0.000	0.000
201	A	221	LYS	1	0.914	0.975	10.618	18.668	18.668	0.000	0.000	0.000	0.000
202	A	222	LEU	0	-0.100	-0.063	11.531	-1.130	-1.130	0.000	0.000	0.000	0.000
203	A	223	LEU	0	0.024	-0.001	9.941	-0.325	-0.325	0.000	0.000	0.000	0.000
204	A	224	ASP	-1	-0.837	-0.910	6.758	-42.781	-42.781	0.000	0.000	0.000	0.000
205	A	225	ARG	1	0.764	0.879	6.870	20.402	20.402	0.000	0.000	0.000	0.000
206	A	226	ILE	0	-0.024	-0.008	9.264	0.233	0.233	0.000	0.000	0.000	0.000
207	A	227	GLU	-1	-0.916	-0.954	4.598	-41.362	-41.286	-0.001	-0.005	-0.070	0.000
208	A	228	ASP	-1	-1.031	-1.018	5.049	-50.516	-50.516	0.000	0.000	0.000	0.000
209	A	229	ASP	-1	-0.778	-0.857	6.088	-22.699	-22.699	0.000	0.000	0.000	0.000
210	A	230	ASP	-1	-0.946	-0.987	5.042	-34.023	-33.941	-0.001	-0.002	-0.078	0.000
211	A	231	ASP	-1	-0.906	-0.972	6.257	-19.740	-19.740	0.000	0.000	0.000	0.000
212	A	232	VAL	0	0.022	-0.007	8.802	2.235	2.235	0.000	0.000	0.000	0.000
213	A	233	VAL	0	-0.077	-0.044	7.947	-3.761	-3.761	0.000	0.000	0.000	0.000
214	A	234	ALA	0	0.011	0.002	9.372	-0.998	-0.998	0.000	0.000	0.000	0.000
215	A	235	LEU	0	0.010	0.016	8.828	2.442	2.442	0.000	0.000	0.000	0.000
216	A	236	TYR	0	0.016	0.022	11.482	-0.643	-0.643	0.000	0.000	0.000	0.000
217	A	237	THR	0	0.049	0.015	13.152	1.205	1.205	0.000	0.000	0.000	0.000
218	A	238	ASN	0	0.010	-0.018	15.862	-0.504	-0.504	0.000	0.000	0.000	0.000
219	A	239	ILE	0	-0.008	-0.006	14.807	0.894	0.894	0.000	0.000	0.000	0.000
220	A	240	GLU	-1	-0.961	-0.967	16.978	-16.796	-16.796	0.000	0.000	0.000	0.000

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