FMO DATABASE

FMODB ID: 1NJMZ

Calculation Name: 4DEJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DEJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5R0K1

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	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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2444415.174937
FMO2-HF: Nuclear repulsion	2362001.692191
FMO2-HF: Total energy	-82413.482746
FMO2-MP2: Total energy	-82652.95701

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:7:LYS)

Summations of interaction energy for fragment #1(A:7: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.
-167.566	-165.93	-0.004	-0.61	-1.023	0.002

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.022 / q_NPA : 1.001

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	9	SER	0	-0.016	-0.020	3.715	2.508	3.890	-0.002	-0.599	-0.782	0.002
4	A	10	VAL	0	-0.012	0.005	6.181	3.539	3.539	0.000	0.000	0.000	0.000
5	A	11	MET	0	0.010	0.017	6.577	-2.165	-2.165	0.000	0.000	0.000	0.000
6	A	12	THR	0	-0.019	-0.015	7.105	-1.651	-1.651	0.000	0.000	0.000	0.000
7	A	13	LEU	0	0.001	0.011	9.133	1.065	1.065	0.000	0.000	0.000	0.000
8	A	14	TYR	0	0.020	0.005	8.872	-0.821	-0.821	0.000	0.000	0.000	0.000
9	A	15	SER	0	0.025	-0.002	14.326	1.401	1.401	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.059	0.030	17.781	-0.366	-0.366	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.936	0.960	19.757	14.621	14.621	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.758	-0.887	22.742	-10.729	-10.729	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.828	-0.884	22.898	-12.405	-12.405	0.000	0.000	0.000	0.000
14	A	20	LEU	0	0.028	0.016	24.982	-0.172	-0.172	0.000	0.000	0.000	0.000
15	A	21	LYS	1	0.905	0.921	23.290	11.112	11.112	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.040	-0.040	20.567	-0.613	-0.613	0.000	0.000	0.000	0.000
17	A	23	HIS	0	0.035	0.035	21.050	-0.275	-0.275	0.000	0.000	0.000	0.000
18	A	24	GLN	0	0.000	-0.002	23.560	-0.224	-0.224	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.031	-0.014	17.205	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	26	ARG	1	0.788	0.869	19.115	13.626	13.626	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.009	0.008	20.433	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.006	0.004	20.513	0.141	0.141	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.020	-0.019	15.243	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.015	0.024	19.156	-0.197	-0.197	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.843	-0.901	21.933	-10.386	-10.386	0.000	0.000	0.000	0.000
26	A	32	LYS	1	0.698	0.823	19.790	12.154	12.154	0.000	0.000	0.000	0.000
27	A	33	GLY	0	-0.002	0.018	21.128	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	34	VAL	0	-0.063	-0.023	15.602	-0.419	-0.419	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.002	0.004	15.452	0.094	0.094	0.000	0.000	0.000	0.000
30	A	36	VAL	0	-0.043	-0.037	11.642	-1.014	-1.014	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.851	-0.917	7.157	-39.618	-39.618	0.000	0.000	0.000	0.000
32	A	38	ILE	0	-0.007	-0.012	11.312	-0.288	-0.288	0.000	0.000	0.000	0.000
33	A	39	THR	0	-0.011	0.002	10.466	-0.683	-0.683	0.000	0.000	0.000	0.000
34	A	40	TYR	0	-0.018	-0.026	13.028	1.019	1.019	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.017	-0.005	15.687	-0.551	-0.551	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.018	-0.020	18.050	0.573	0.573	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.894	-0.957	21.007	-13.024	-13.024	0.000	0.000	0.000	0.000
38	A	44	GLU	-1	-0.990	-0.986	22.546	-11.852	-11.852	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.057	-0.030	18.266	-0.176	-0.176	0.000	0.000	0.000	0.000
40	A	46	THR	0	0.004	0.009	17.316	-0.105	-0.105	0.000	0.000	0.000	0.000
41	A	47	PRO	0	-0.001	-0.009	12.106	0.201	0.201	0.000	0.000	0.000	0.000
42	A	48	GLU	-1	-0.908	-0.956	11.058	-23.344	-23.344	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.901	-0.956	7.448	-33.684	-33.684	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.071	-0.039	10.171	0.716	0.716	0.000	0.000	0.000	0.000
45	A	51	LEU	0	-0.012	-0.010	13.115	1.150	1.150	0.000	0.000	0.000	0.000
46	A	52	GLN	0	-0.039	-0.008	10.765	0.247	0.247	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.051	-0.016	8.563	0.598	0.598	0.000	0.000	0.000	0.000
48	A	54	ASN	0	-0.009	-0.016	12.837	1.596	1.596	0.000	0.000	0.000	0.000
49	A	55	PRO	0	0.003	0.020	16.264	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.066	-0.033	19.407	0.874	0.874	0.000	0.000	0.000	0.000
51	A	57	PRO	0	-0.014	-0.026	21.190	-0.381	-0.381	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.873	-0.926	22.990	-13.303	-13.303	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.015	0.001	17.556	-0.074	-0.074	0.000	0.000	0.000	0.000
54	A	60	LYS	1	0.888	0.961	17.343	12.755	12.755	0.000	0.000	0.000	0.000
55	A	61	PRO	0	-0.007	0.011	17.754	0.593	0.593	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.009	-0.021	12.342	0.530	0.530	0.000	0.000	0.000	0.000
57	A	63	LEU	0	-0.018	0.004	11.499	-1.024	-1.024	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.021	0.001	6.291	0.426	0.426	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.851	-0.949	7.059	-24.663	-24.663	0.000	0.000	0.000	0.000
60	A	66	ARG	1	0.877	0.930	4.363	29.019	29.112	-0.001	-0.007	-0.085	0.000
61	A	67	GLU	-1	-0.883	-0.936	4.825	-31.115	-30.954	-0.001	-0.004	-0.156	0.000
62	A	68	LEU	0	-0.073	-0.015	7.535	1.637	1.637	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.014	0.009	9.419	-1.122	-1.122	0.000	0.000	0.000	0.000
64	A	70	LEU	0	-0.033	-0.016	11.262	1.313	1.313	0.000	0.000	0.000	0.000
65	A	71	TYR	0	0.081	0.029	14.564	-0.041	-0.041	0.000	0.000	0.000	0.000
66	A	72	ASN	0	0.020	-0.004	17.332	0.569	0.569	0.000	0.000	0.000	0.000
67	A	73	ALA	0	0.074	0.038	19.984	-0.292	-0.292	0.000	0.000	0.000	0.000
68	A	74	GLN	0	-0.003	0.004	21.405	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	75	ILE	0	0.014	0.010	18.510	0.107	0.107	0.000	0.000	0.000	0.000
70	A	76	ILE	0	-0.025	-0.006	15.923	-0.210	-0.210	0.000	0.000	0.000	0.000
71	A	77	MET	0	-0.005	-0.011	18.256	-0.133	-0.133	0.000	0.000	0.000	0.000
72	A	78	GLU	-1	-0.794	-0.883	21.062	-10.424	-10.424	0.000	0.000	0.000	0.000
73	A	79	TYR	0	0.020	0.020	12.177	0.112	0.112	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.034	-0.027	15.299	-0.208	-0.208	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.813	-0.900	18.535	-11.006	-11.006	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.980	-0.976	20.684	-11.410	-11.410	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.858	0.938	11.579	17.939	17.939	0.000	0.000	0.000	0.000
78	A	84	PHE	0	-0.046	-0.030	13.976	-0.415	-0.415	0.000	0.000	0.000	0.000
79	A	85	PRO	0	0.025	0.016	19.917	0.310	0.310	0.000	0.000	0.000	0.000
80	A	86	HIS	0	-0.067	-0.001	23.238	0.599	0.599	0.000	0.000	0.000	0.000
81	A	87	PRO	0	0.063	0.024	23.704	-0.396	-0.396	0.000	0.000	0.000	0.000
82	A	88	PRO	0	0.027	0.016	25.849	-0.320	-0.320	0.000	0.000	0.000	0.000
83	A	89	LEU	0	0.038	0.026	24.279	0.228	0.228	0.000	0.000	0.000	0.000
84	A	90	MET	0	-0.032	-0.011	27.002	0.314	0.314	0.000	0.000	0.000	0.000
85	A	91	PRO	0	0.018	0.012	29.374	0.076	0.076	0.000	0.000	0.000	0.000
86	A	92	VAL	0	0.045	0.015	31.477	-0.168	-0.168	0.000	0.000	0.000	0.000
87	A	93	TYR	0	-0.002	-0.002	33.262	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	94	PRO	0	0.044	-0.001	34.513	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.038	0.022	35.594	-0.089	-0.089	0.000	0.000	0.000	0.000
90	A	96	ALA	0	0.049	0.026	36.266	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	97	ARG	1	0.937	0.974	27.194	9.546	9.546	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.002	0.008	32.737	-0.198	-0.198	0.000	0.000	0.000	0.000
93	A	99	THR	0	0.003	-0.002	34.978	0.032	0.032	0.000	0.000	0.000	0.000
94	A	100	SER	0	0.021	0.001	32.242	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.849	0.906	27.155	9.691	9.691	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.014	0.006	31.920	-0.094	-0.094	0.000	0.000	0.000	0.000
97	A	103	MET	0	-0.023	-0.018	35.059	0.094	0.094	0.000	0.000	0.000	0.000
98	A	104	MET	0	0.012	0.008	28.771	-0.093	-0.093	0.000	0.000	0.000	0.000
99	A	105	TYR	0	-0.005	0.019	31.398	0.028	0.028	0.000	0.000	0.000	0.000
100	A	106	ARG	1	0.916	0.946	32.710	7.386	7.386	0.000	0.000	0.000	0.000
101	A	107	ILE	0	0.025	0.043	32.361	0.066	0.066	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.837	-0.921	28.103	-10.407	-10.407	0.000	0.000	0.000	0.000
103	A	109	ARG	1	0.891	0.941	32.122	7.962	7.962	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.897	-0.938	34.875	-7.645	-7.645	0.000	0.000	0.000	0.000
105	A	111	TRP	0	-0.011	-0.015	35.740	0.019	0.019	0.000	0.000	0.000	0.000
106	A	112	TYR	0	-0.009	-0.027	27.970	-0.136	-0.136	0.000	0.000	0.000	0.000
107	A	113	SER	0	-0.022	-0.015	33.135	-0.106	-0.106	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.033	-0.011	34.965	0.018	0.018	0.000	0.000	0.000	0.000
109	A	115	ALA	0	0.021	0.000	33.693	0.094	0.094	0.000	0.000	0.000	0.000
110	A	116	GLU	-1	-0.931	-0.950	30.891	-10.096	-10.096	0.000	0.000	0.000	0.000
111	A	117	LYS	1	0.885	0.932	34.145	7.822	7.822	0.000	0.000	0.000	0.000
112	A	118	ILE	0	-0.029	-0.013	37.550	0.129	0.129	0.000	0.000	0.000	0.000
113	A	119	GLN	0	0.007	0.004	31.349	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.906	0.982	34.737	8.824	8.824	0.000	0.000	0.000	0.000
115	A	121	ASN	0	-0.021	-0.019	37.650	0.034	0.034	0.000	0.000	0.000	0.000
116	A	122	ASP	-1	-0.904	-0.959	41.251	-7.160	-7.160	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.008	-0.003	42.647	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	124	GLN	0	-0.010	-0.010	45.436	0.206	0.206	0.000	0.000	0.000	0.000
119	A	125	ALA	0	0.054	0.027	40.379	0.035	0.035	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.902	0.955	41.744	7.396	7.396	0.000	0.000	0.000	0.000
121	A	127	GLN	0	-0.055	-0.032	42.975	0.046	0.046	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.897	-0.949	43.101	-7.043	-7.043	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.016	0.013	37.475	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.869	0.947	41.660	6.657	6.657	0.000	0.000	0.000	0.000
125	A	131	GLU	-1	-0.908	-0.967	44.271	-6.302	-6.302	0.000	0.000	0.000	0.000
126	A	132	GLY	0	-0.012	0.015	42.690	0.082	0.082	0.000	0.000	0.000	0.000
127	A	133	ILE	0	0.006	-0.009	38.815	0.006	0.006	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.033	-0.023	42.498	0.022	0.022	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.038	-0.017	45.900	0.100	0.100	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.025	-0.022	41.316	0.070	0.070	0.000	0.000	0.000	0.000
131	A	137	ALA	0	0.005	-0.001	44.035	-0.070	-0.070	0.000	0.000	0.000	0.000
132	A	138	PRO	0	-0.029	-0.018	45.837	0.003	0.003	0.000	0.000	0.000	0.000
133	A	139	ILE	0	0.021	0.020	40.537	0.027	0.027	0.000	0.000	0.000	0.000
134	A	140	PHE	0	-0.042	-0.023	38.804	-0.103	-0.103	0.000	0.000	0.000	0.000
135	A	141	ALA	0	-0.053	-0.017	43.579	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.958	-0.960	44.983	-6.369	-6.369	0.000	0.000	0.000	0.000
137	A	143	THR	0	-0.033	-0.006	40.746	0.033	0.033	0.000	0.000	0.000	0.000
138	A	144	PRO	0	-0.059	-0.021	39.496	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	145	TYR	0	-0.018	-0.024	34.666	-0.241	-0.241	0.000	0.000	0.000	0.000
140	A	146	PHE	0	0.018	-0.007	35.884	0.207	0.207	0.000	0.000	0.000	0.000
141	A	147	MET	0	-0.044	-0.023	36.754	-0.166	-0.166	0.000	0.000	0.000	0.000
142	A	148	SER	0	-0.042	-0.030	35.179	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	149	GLU	-1	-0.871	-0.947	37.859	-7.141	-7.141	0.000	0.000	0.000	0.000
144	A	150	GLU	-1	-0.977	-0.989	33.930	-8.576	-8.576	0.000	0.000	0.000	0.000
145	A	151	PHE	0	-0.034	-0.005	27.780	0.058	0.058	0.000	0.000	0.000	0.000
146	A	152	SER	0	0.038	0.016	30.132	-0.205	-0.205	0.000	0.000	0.000	0.000
147	A	153	LEU	0	0.040	-0.021	24.453	-0.090	-0.090	0.000	0.000	0.000	0.000
148	A	154	VAL	0	-0.011	-0.001	28.413	-0.115	-0.115	0.000	0.000	0.000	0.000
149	A	155	ASP	-1	-0.693	-0.842	31.429	-8.683	-8.683	0.000	0.000	0.000	0.000
150	A	156	CYS	0	-0.067	-0.014	26.278	-0.173	-0.173	0.000	0.000	0.000	0.000
151	A	157	TYR	0	0.017	0.002	26.990	-0.396	-0.396	0.000	0.000	0.000	0.000
152	A	158	LEU	0	0.002	0.008	29.883	0.030	0.030	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.005	0.008	29.712	0.119	0.119	0.000	0.000	0.000	0.000
154	A	160	PRO	0	0.007	0.004	27.216	0.086	0.086	0.000	0.000	0.000	0.000
155	A	161	LEU	0	-0.025	-0.001	29.824	0.038	0.038	0.000	0.000	0.000	0.000
156	A	162	LEU	0	0.017	-0.021	32.986	0.169	0.169	0.000	0.000	0.000	0.000
157	A	163	TRP	0	-0.035	-0.017	31.217	0.320	0.320	0.000	0.000	0.000	0.000
158	A	164	ARG	1	0.808	0.896	27.028	10.969	10.969	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.015	0.007	34.537	0.127	0.127	0.000	0.000	0.000	0.000
160	A	166	PRO	0	0.015	0.005	37.498	0.180	0.180	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.014	0.014	35.541	0.130	0.130	0.000	0.000	0.000	0.000
162	A	168	TYR	0	-0.024	-0.007	32.945	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	169	GLY	0	0.004	0.017	38.819	0.174	0.174	0.000	0.000	0.000	0.000
164	A	170	ILE	0	-0.072	-0.042	40.121	0.232	0.232	0.000	0.000	0.000	0.000
165	A	171	ASP	-1	-0.846	-0.922	42.543	-7.123	-7.123	0.000	0.000	0.000	0.000
166	A	172	LEU	0	-0.099	-0.060	44.620	0.064	0.064	0.000	0.000	0.000	0.000
167	A	173	GLU	-1	-0.906	-0.955	46.356	-6.123	-6.123	0.000	0.000	0.000	0.000
168	A	174	GLY	0	0.012	0.010	49.596	0.009	0.009	0.000	0.000	0.000	0.000
169	A	175	GLN	0	-0.049	-0.034	51.454	-0.100	-0.100	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.078	0.043	49.204	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	177	ALA	0	0.077	0.014	46.472	-0.143	-0.143	0.000	0.000	0.000	0.000
172	A	178	LYS	1	0.891	0.960	46.305	6.141	6.141	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.868	-0.949	45.650	-6.440	-6.440	0.000	0.000	0.000	0.000
174	A	180	ILE	0	0.002	0.018	41.369	-0.173	-0.173	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.998	0.995	41.348	7.235	7.235	0.000	0.000	0.000	0.000
176	A	182	GLN	0	-0.012	-0.008	41.869	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	183	TYR	0	-0.046	-0.035	35.061	-0.139	-0.139	0.000	0.000	0.000	0.000
178	A	184	MET	0	-0.014	-0.002	37.481	-0.138	-0.138	0.000	0.000	0.000	0.000
179	A	185	VAL	0	-0.062	-0.020	37.061	-0.211	-0.211	0.000	0.000	0.000	0.000
180	A	186	ARG	1	0.941	0.984	37.797	7.486	7.486	0.000	0.000	0.000	0.000
181	A	187	LEU	0	-0.040	-0.019	32.789	-0.220	-0.220	0.000	0.000	0.000	0.000
182	A	188	PHE	0	-0.034	-0.032	32.873	-0.257	-0.257	0.000	0.000	0.000	0.000
183	A	189	GLU	-1	-0.935	-0.957	33.393	-8.248	-8.248	0.000	0.000	0.000	0.000
184	A	190	ARG	1	0.810	0.917	29.425	9.752	9.752	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.968	0.952	29.505	9.394	9.394	0.000	0.000	0.000	0.000
186	A	192	THR	0	0.009	-0.007	25.587	-0.131	-0.131	0.000	0.000	0.000	0.000
187	A	193	PHE	0	0.034	0.019	25.911	-0.431	-0.431	0.000	0.000	0.000	0.000
188	A	194	GLN	0	-0.014	-0.010	27.630	-0.063	-0.063	0.000	0.000	0.000	0.000
189	A	195	ASP	-1	-0.928	-0.955	24.140	-12.194	-12.194	0.000	0.000	0.000	0.000
190	A	196	SER	0	-0.104	-0.056	22.893	-0.517	-0.517	0.000	0.000	0.000	0.000
191	A	197	LEU	0	-0.078	-0.020	23.518	-0.329	-0.329	0.000	0.000	0.000	0.000
192	A	198	THR	0	0.006	-0.012	21.695	-0.150	-0.150	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.911	-0.987	23.468	-12.526	-12.526	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.861	-0.938	24.150	-12.700	-12.700	0.000	0.000	0.000	0.000
195	A	201	GLU	-1	-0.687	-0.828	25.595	-11.958	-11.958	0.000	0.000	0.000	0.000
196	A	202	LYS	1	0.893	0.960	26.417	12.194	12.194	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-1.042	-1.022	29.988	-10.081	-10.081	0.000	0.000	0.000	0.000
198	A	204	LEU	0	-0.022	0.007	30.463	0.400	0.400	0.000	0.000	0.000	0.000
199	A	205	ALA	0	-0.031	-0.003	33.742	0.314	0.314	0.000	0.000	0.000	0.000
200	A	206	ARG	1	0.881	0.928	30.999	9.955	9.955	0.000	0.000	0.000	0.000
201	A	207	ASN	0	-0.008	0.007	34.634	0.364	0.364	0.000	0.000	0.000	0.000
202	A	208	ALA	0	0.003	0.020	37.987	0.158	0.158	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)