FMO DATABASE

FMODB ID: 76GKK

Calculation Name: 1IMH-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IMH

Chain ID: C

ChEMBL ID:

UniProt ID: O94916

Base Structure: X-ray

Registration Date: 2023-09-21

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3388456.941212
FMO2-HF: Nuclear repulsion	3279096.155253
FMO2-HF: Total energy	-109360.785959
FMO2-MP2: Total energy	-109678.733715

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(C:188:LYS)

Summations of interaction energy for fragment #1(C:188: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.
-0.227	10.163	20.441	-11.715	-19.116	-0.126

Interaction energy analysis for fragmet #1(C:188:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.915 / q_NPA : 0.958

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	C	190	SER	0	-0.007	0.002	1.973	-24.608	-22.230	7.134	-4.261	-5.251	-0.042
4	C	191	PRO	0	-0.008	0.012	3.522	5.085	5.522	0.032	-0.065	-0.405	0.000
5	C	192	MET	0	0.043	0.040	6.761	-2.757	-2.757	0.000	0.000	0.000	0.000
6	C	193	LEU	0	0.034	0.002	6.907	1.781	1.781	0.000	0.000	0.000	0.000
7	C	194	CYS	0	-0.074	-0.031	10.087	2.555	2.555	0.000	0.000	0.000	0.000
8	C	195	GLY	0	-0.011	0.004	12.315	1.816	1.816	0.000	0.000	0.000	0.000
9	C	196	GLN	0	-0.004	-0.001	13.598	-0.140	-0.140	0.000	0.000	0.000	0.000
10	C	197	TYR	0	-0.014	-0.025	10.142	-0.202	-0.202	0.000	0.000	0.000	0.000
11	C	198	PRO	0	-0.002	0.017	13.444	0.422	0.422	0.000	0.000	0.000	0.000
12	C	199	VAL	0	0.066	0.026	13.902	-0.992	-0.992	0.000	0.000	0.000	0.000
13	C	200	LYS	1	0.865	0.915	15.594	12.256	12.256	0.000	0.000	0.000	0.000
14	C	201	SER	0	0.007	-0.012	15.276	0.431	0.431	0.000	0.000	0.000	0.000
15	C	202	GLU	-1	-0.780	-0.860	14.747	-16.699	-16.699	0.000	0.000	0.000	0.000
16	C	203	GLY	0	0.021	0.022	17.767	-0.017	-0.017	0.000	0.000	0.000	0.000
17	C	204	LYS	1	0.813	0.894	13.308	15.866	15.866	0.000	0.000	0.000	0.000
18	C	205	GLU	-1	-0.820	-0.911	16.428	-12.901	-12.901	0.000	0.000	0.000	0.000
19	C	206	LEU	0	-0.013	0.014	10.567	-0.126	-0.126	0.000	0.000	0.000	0.000
20	C	207	LYS	1	0.825	0.886	14.664	12.963	12.963	0.000	0.000	0.000	0.000
21	C	208	ILE	0	-0.002	-0.007	16.510	-0.209	-0.209	0.000	0.000	0.000	0.000
22	C	209	VAL	0	-0.006	0.006	18.580	0.589	0.589	0.000	0.000	0.000	0.000
23	C	210	VAL	0	0.014	0.014	20.831	0.600	0.600	0.000	0.000	0.000	0.000
24	C	211	GLN	0	0.072	0.032	20.600	-0.824	-0.824	0.000	0.000	0.000	0.000
25	C	212	PRO	0	0.019	0.019	19.632	0.309	0.309	0.000	0.000	0.000	0.000
26	C	213	GLU	-1	-0.738	-0.853	22.185	-12.316	-12.316	0.000	0.000	0.000	0.000
27	C	214	THR	0	0.026	-0.002	24.336	-0.403	-0.403	0.000	0.000	0.000	0.000
28	C	215	GLN	0	-0.063	-0.036	26.564	0.211	0.211	0.000	0.000	0.000	0.000
29	C	216	HIS	0	0.003	0.007	21.291	-0.372	-0.372	0.000	0.000	0.000	0.000
30	C	217	ARG	1	0.816	0.895	24.511	10.960	10.960	0.000	0.000	0.000	0.000
31	C	218	ALA	0	0.019	0.016	21.370	-0.179	-0.179	0.000	0.000	0.000	0.000
32	C	219	ARG	1	0.851	0.935	18.854	15.963	15.963	0.000	0.000	0.000	0.000
33	C	220	TYR	0	0.045	0.008	21.836	-0.634	-0.634	0.000	0.000	0.000	0.000
34	C	221	LEU	0	0.003	-0.010	19.094	-0.030	-0.030	0.000	0.000	0.000	0.000
35	C	222	THR	0	-0.001	-0.001	22.075	-0.087	-0.087	0.000	0.000	0.000	0.000
36	C	223	GLU	-1	-0.753	-0.828	24.774	-11.189	-11.189	0.000	0.000	0.000	0.000
37	C	224	GLY	0	0.053	0.033	24.279	-0.504	-0.504	0.000	0.000	0.000	0.000
38	C	225	SER	0	-0.010	-0.020	20.966	-0.428	-0.428	0.000	0.000	0.000	0.000
39	C	226	ARG	1	0.845	0.886	22.041	12.218	12.218	0.000	0.000	0.000	0.000
40	C	227	GLY	0	0.022	0.032	21.953	0.348	0.348	0.000	0.000	0.000	0.000
41	C	228	SER	0	-0.006	0.003	18.497	-0.878	-0.878	0.000	0.000	0.000	0.000
42	C	229	VAL	0	-0.058	-0.034	18.509	0.719	0.719	0.000	0.000	0.000	0.000
43	C	230	LYS	1	0.895	0.949	20.652	11.412	11.412	0.000	0.000	0.000	0.000
44	C	231	ASP	-1	-0.785	-0.869	23.048	-11.720	-11.720	0.000	0.000	0.000	0.000
45	C	232	ARG	1	0.841	0.881	24.614	12.078	12.078	0.000	0.000	0.000	0.000
46	C	233	THR	0	-0.022	-0.030	27.948	0.370	0.370	0.000	0.000	0.000	0.000
47	C	234	GLN	0	-0.050	-0.028	27.117	0.302	0.302	0.000	0.000	0.000	0.000
48	C	235	GLN	0	0.023	0.023	28.774	-0.238	-0.238	0.000	0.000	0.000	0.000
49	C	236	GLY	0	0.004	0.007	25.160	-0.035	-0.035	0.000	0.000	0.000	0.000
50	C	237	PHE	0	-0.001	-0.014	20.163	-0.018	-0.018	0.000	0.000	0.000	0.000
51	C	238	PRO	0	-0.019	0.011	17.902	0.246	0.246	0.000	0.000	0.000	0.000
52	C	239	THR	0	-0.018	-0.011	18.062	-0.698	-0.698	0.000	0.000	0.000	0.000
53	C	240	VAL	0	-0.062	-0.028	13.365	0.340	0.340	0.000	0.000	0.000	0.000
54	C	241	LYS	1	0.882	0.947	16.088	13.457	13.457	0.000	0.000	0.000	0.000
55	C	242	LEU	0	-0.033	-0.007	11.268	-0.456	-0.456	0.000	0.000	0.000	0.000
56	C	243	GLU	-1	-0.818	-0.907	15.181	-12.246	-12.246	0.000	0.000	0.000	0.000
57	C	244	GLY	0	0.062	0.021	16.739	-0.443	-0.443	0.000	0.000	0.000	0.000
58	C	245	HIS	0	-0.013	0.001	11.309	0.265	0.265	0.000	0.000	0.000	0.000
59	C	246	ASN	0	0.016	-0.016	15.674	0.134	0.134	0.000	0.000	0.000	0.000
60	C	247	GLU	-1	-0.838	-0.901	12.260	-15.720	-15.720	0.000	0.000	0.000	0.000
61	C	248	PRO	0	0.015	0.004	10.600	-0.619	-0.619	0.000	0.000	0.000	0.000
62	C	249	VAL	0	-0.047	-0.024	6.477	-0.912	-0.912	0.000	0.000	0.000	0.000
63	C	250	VAL	0	-0.026	-0.012	2.393	-1.463	-0.463	0.732	-0.477	-1.255	0.000
64	C	251	LEU	0	0.004	0.005	5.329	-0.584	-0.584	0.000	0.000	0.000	0.000
65	C	252	GLN	0	-0.034	-0.027	2.281	4.603	4.895	2.941	-0.986	-2.246	-0.006
66	C	253	VAL	0	0.036	0.008	6.362	3.761	3.761	0.000	0.000	0.000	0.000
67	C	254	PHE	0	0.017	0.006	8.585	-2.002	-2.002	0.000	0.000	0.000	0.000
68	C	255	VAL	0	0.026	0.026	10.702	1.879	1.879	0.000	0.000	0.000	0.000
69	C	256	GLY	0	0.048	0.018	14.069	-0.913	-0.913	0.000	0.000	0.000	0.000
70	C	257	ASN	0	0.017	-0.012	15.483	0.558	0.558	0.000	0.000	0.000	0.000
71	C	258	ASP	-1	-0.773	-0.843	18.920	-13.450	-13.450	0.000	0.000	0.000	0.000
72	C	259	SER	0	-0.025	-0.015	21.914	0.414	0.414	0.000	0.000	0.000	0.000
73	C	260	GLY	0	0.043	0.023	21.662	-0.359	-0.359	0.000	0.000	0.000	0.000
74	C	261	ARG	1	0.905	0.938	17.602	15.705	15.705	0.000	0.000	0.000	0.000
75	C	262	VAL	0	0.020	0.024	13.472	0.228	0.228	0.000	0.000	0.000	0.000
76	C	263	LYS	1	0.959	0.978	14.729	16.110	16.110	0.000	0.000	0.000	0.000
77	C	264	PRO	0	0.051	0.040	11.966	0.914	0.914	0.000	0.000	0.000	0.000
78	C	265	HIS	0	-0.077	-0.040	14.002	1.092	1.092	0.000	0.000	0.000	0.000
79	C	266	GLY	0	0.033	0.019	16.127	-0.839	-0.839	0.000	0.000	0.000	0.000
80	C	267	PHE	0	-0.056	-0.037	18.625	0.168	0.168	0.000	0.000	0.000	0.000
81	C	268	TYR	0	-0.038	-0.038	18.101	0.927	0.927	0.000	0.000	0.000	0.000
82	C	269	GLN	0	0.085	0.059	12.580	-1.636	-1.636	0.000	0.000	0.000	0.000
83	C	270	ALA	0	0.002	-0.003	11.054	1.362	1.362	0.000	0.000	0.000	0.000
84	C	271	CYS	0	-0.030	-0.018	12.895	-0.118	-0.118	0.000	0.000	0.000	0.000
85	C	272	ARG	1	0.920	0.957	11.703	23.892	23.892	0.000	0.000	0.000	0.000
86	C	273	VAL	0	-0.087	-0.036	13.626	1.253	1.253	0.000	0.000	0.000	0.000
87	C	274	THR	0	-0.023	-0.008	16.649	-0.516	-0.516	0.000	0.000	0.000	0.000
88	C	275	GLY	0	0.028	0.000	18.842	0.711	0.711	0.000	0.000	0.000	0.000
89	C	276	ARG	1	0.924	0.961	21.499	11.875	11.875	0.000	0.000	0.000	0.000
90	C	277	ASN	0	0.014	-0.011	22.306	0.617	0.617	0.000	0.000	0.000	0.000
91	C	278	THR	0	-0.028	0.022	18.195	0.006	0.006	0.000	0.000	0.000	0.000
92	C	279	THR	0	0.032	-0.013	14.214	-0.163	-0.163	0.000	0.000	0.000	0.000
93	C	280	PRO	0	-0.019	0.006	14.097	-0.978	-0.978	0.000	0.000	0.000	0.000
94	C	281	CYS	0	-0.019	-0.016	10.630	-1.026	-1.026	0.000	0.000	0.000	0.000
95	C	282	LYS	1	0.888	0.938	3.325	57.529	57.749	0.002	-0.034	-0.189	0.000
96	C	283	GLU	-1	-0.821	-0.923	7.309	-26.218	-26.218	0.000	0.000	0.000	0.000
97	C	284	VAL	0	-0.075	-0.033	2.173	-4.654	-4.128	1.791	-0.659	-1.657	-0.005
98	C	285	ASP	-1	-0.832	-0.914	5.366	-30.302	-30.302	0.000	0.000	0.000	0.000
99	C	286	ILE	0	-0.016	-0.026	2.589	-14.667	-13.575	0.523	-0.364	-1.252	-0.002
100	C	287	GLU	-1	-0.828	-0.905	5.637	-27.826	-27.826	0.000	0.000	0.000	0.000
101	C	288	GLY	0	-0.001	0.021	8.690	3.625	3.625	0.000	0.000	0.000	0.000
102	C	289	THR	0	-0.097	-0.061	9.017	3.574	3.574	0.000	0.000	0.000	0.000
103	C	290	THR	0	0.034	0.013	8.102	-3.650	-3.650	0.000	0.000	0.000	0.000
104	C	291	VAL	0	-0.047	-0.027	4.920	2.272	2.272	0.000	0.000	0.000	0.000
105	C	292	ILE	0	0.024	0.012	6.255	-3.018	-3.018	0.000	0.000	0.000	0.000
106	C	293	GLU	-1	-0.827	-0.915	2.213	-101.242	-98.194	6.864	-4.217	-5.695	-0.064
107	C	294	VAL	0	0.015	0.010	6.692	2.146	2.146	0.000	0.000	0.000	0.000
108	C	295	GLY	0	0.029	0.018	7.911	-1.800	-1.800	0.000	0.000	0.000	0.000
109	C	296	LEU	0	-0.023	-0.003	10.009	1.143	1.143	0.000	0.000	0.000	0.000
110	C	297	ASP	-1	-0.750	-0.874	11.539	-17.033	-17.033	0.000	0.000	0.000	0.000
111	C	298	PRO	0	0.044	0.025	14.109	0.588	0.588	0.000	0.000	0.000	0.000
112	C	299	SER	0	-0.058	-0.042	17.186	0.756	0.756	0.000	0.000	0.000	0.000
113	C	300	ASN	0	-0.023	-0.014	17.585	0.867	0.867	0.000	0.000	0.000	0.000
114	C	301	ASN	0	0.000	-0.011	19.023	-0.153	-0.153	0.000	0.000	0.000	0.000
115	C	302	MET	0	-0.064	-0.001	12.298	0.111	0.111	0.000	0.000	0.000	0.000
116	C	303	THR	0	0.004	-0.009	15.786	-0.242	-0.242	0.000	0.000	0.000	0.000
117	C	304	LEU	0	0.015	0.004	13.449	-0.082	-0.082	0.000	0.000	0.000	0.000
118	C	305	ALA	0	0.024	0.016	16.301	-0.167	-0.167	0.000	0.000	0.000	0.000
119	C	306	VAL	0	-0.013	-0.021	13.761	-0.459	-0.459	0.000	0.000	0.000	0.000
120	C	307	ASP	-1	-0.796	-0.875	16.294	-15.742	-15.742	0.000	0.000	0.000	0.000
121	C	308	CYS	0	-0.040	-0.014	14.205	-0.015	-0.015	0.000	0.000	0.000	0.000
122	C	309	VAL	0	0.023	-0.004	12.399	-1.565	-1.565	0.000	0.000	0.000	0.000
123	C	310	GLY	0	0.044	0.038	15.097	1.249	1.249	0.000	0.000	0.000	0.000
124	C	311	ILE	0	-0.048	-0.024	15.822	-1.258	-1.258	0.000	0.000	0.000	0.000
125	C	312	LEU	0	0.003	0.007	15.998	1.051	1.051	0.000	0.000	0.000	0.000
126	C	313	LYS	1	0.817	0.899	18.413	13.078	13.078	0.000	0.000	0.000	0.000
127	C	314	LEU	0	0.034	0.017	17.013	0.177	0.177	0.000	0.000	0.000	0.000
128	C	315	ARG	1	0.856	0.887	21.204	12.723	12.723	0.000	0.000	0.000	0.000
129	C	316	ASN	0	0.027	-0.002	24.017	-0.699	-0.699	0.000	0.000	0.000	0.000
130	C	317	ALA	0	0.074	0.038	25.430	-0.189	-0.189	0.000	0.000	0.000	0.000
131	C	318	ASP	-1	-0.769	-0.841	22.198	-13.085	-13.085	0.000	0.000	0.000	0.000
132	C	319	VAL	0	-0.043	-0.017	20.327	-0.417	-0.417	0.000	0.000	0.000	0.000
133	C	320	GLU	-1	-0.809	-0.888	22.175	-11.115	-11.115	0.000	0.000	0.000	0.000
134	C	321	ALA	0	0.001	0.002	25.018	0.179	0.179	0.000	0.000	0.000	0.000
135	C	322	ARG	1	0.904	0.975	13.819	19.760	19.760	0.000	0.000	0.000	0.000
136	C	323	ILE	0	-0.042	-0.033	18.864	-0.254	-0.254	0.000	0.000	0.000	0.000
137	C	324	GLY	0	0.096	0.054	22.764	0.209	0.209	0.000	0.000	0.000	0.000
138	C	325	ILE	0	-0.030	-0.020	23.606	0.365	0.365	0.000	0.000	0.000	0.000
139	C	326	ALA	0	-0.036	-0.014	22.776	0.193	0.193	0.000	0.000	0.000	0.000
140	C	327	GLY	0	0.081	0.020	24.927	0.032	0.032	0.000	0.000	0.000	0.000
141	C	328	SER	0	-0.034	-0.030	28.589	-0.117	-0.117	0.000	0.000	0.000	0.000
142	C	329	LYS	1	0.926	0.983	28.292	10.164	10.164	0.000	0.000	0.000	0.000
143	C	330	LYS	1	0.870	0.911	23.549	13.146	13.146	0.000	0.000	0.000	0.000
144	C	331	LYS	1	0.833	0.918	26.360	10.568	10.568	0.000	0.000	0.000	0.000
145	C	332	SER	0	-0.078	-0.053	24.024	0.444	0.444	0.000	0.000	0.000	0.000
146	C	333	THR	0	0.062	0.023	24.350	-0.511	-0.511	0.000	0.000	0.000	0.000
147	C	334	ARG	1	0.983	1.002	24.341	10.816	10.816	0.000	0.000	0.000	0.000
148	C	335	ALA	0	0.013	0.012	18.798	-0.313	-0.313	0.000	0.000	0.000	0.000
149	C	336	ARG	1	0.838	0.914	17.769	16.335	16.335	0.000	0.000	0.000	0.000
150	C	337	LEU	0	0.044	0.030	14.690	-0.972	-0.972	0.000	0.000	0.000	0.000
151	C	338	VAL	0	-0.042	-0.022	11.596	1.094	1.094	0.000	0.000	0.000	0.000
152	C	339	PHE	0	0.043	0.026	10.668	-2.027	-2.027	0.000	0.000	0.000	0.000
153	C	340	ARG	1	0.820	0.887	5.016	39.754	39.754	0.000	0.000	0.000	0.000
154	C	341	VAL	0	0.035	0.033	6.190	-2.360	-2.360	0.000	0.000	0.000	0.000
155	C	342	ASN	0	-0.048	-0.040	2.862	0.165	1.421	0.423	-0.640	-1.038	-0.007
156	C	343	ILE	0	0.033	0.031	4.559	-0.875	-0.734	-0.001	-0.012	-0.128	0.000
157	C	344	MET	0	0.000	-0.002	6.943	-0.074	-0.074	0.000	0.000	0.000	0.000
158	C	345	ARG	1	0.807	0.883	8.233	18.694	18.694	0.000	0.000	0.000	0.000
159	C	346	LYS	1	0.863	0.926	12.047	16.175	16.175	0.000	0.000	0.000	0.000
160	C	347	ASP	-1	-0.705	-0.825	14.321	-16.362	-16.362	0.000	0.000	0.000	0.000
161	C	348	GLY	0	0.024	0.003	11.402	-0.555	-0.555	0.000	0.000	0.000	0.000
162	C	349	SER	0	-0.092	-0.051	10.257	-1.737	-1.737	0.000	0.000	0.000	0.000
163	C	350	THR	0	0.002	-0.024	5.643	-1.110	-1.110	0.000	0.000	0.000	0.000
164	C	351	LEU	0	-0.034	0.008	8.787	0.403	0.403	0.000	0.000	0.000	0.000
165	C	352	THR	0	-0.038	-0.031	6.338	-1.365	-1.365	0.000	0.000	0.000	0.000
166	C	353	LEU	0	-0.024	0.010	8.786	1.522	1.522	0.000	0.000	0.000	0.000
167	C	354	GLN	0	0.027	-0.015	9.625	-3.938	-3.938	0.000	0.000	0.000	0.000
168	C	355	THR	0	-0.013	0.000	11.543	1.624	1.624	0.000	0.000	0.000	0.000
169	C	356	PRO	0	-0.010	-0.002	14.333	-0.808	-0.808	0.000	0.000	0.000	0.000
170	C	357	SER	0	0.003	-0.014	16.335	0.549	0.549	0.000	0.000	0.000	0.000
171	C	358	SER	0	-0.014	-0.022	19.051	0.436	0.436	0.000	0.000	0.000	0.000
172	C	359	PRO	0	-0.038	-0.012	21.437	-0.548	-0.548	0.000	0.000	0.000	0.000
173	C	360	ILE	0	0.014	0.030	19.668	0.360	0.360	0.000	0.000	0.000	0.000
174	C	361	LEU	0	-0.030	-0.025	23.515	-0.335	-0.335	0.000	0.000	0.000	0.000
175	C	362	CYS	0	-0.044	-0.006	21.727	-0.133	-0.133	0.000	0.000	0.000	0.000
176	C	363	THR	0	0.015	-0.009	24.122	-0.071	-0.071	0.000	0.000	0.000	0.000
177	C	364	GLN	0	0.054	0.025	27.369	-0.281	-0.281	0.000	0.000	0.000	0.000
178	C	365	PRO	0	0.016	0.005	29.298	0.184	0.184	0.000	0.000	0.000	0.000
179	C	366	ALA	0	-0.004	-0.008	32.352	0.078	0.078	0.000	0.000	0.000	0.000
180	C	367	GLY	0	0.004	0.021	35.896	0.155	0.155	0.000	0.000	0.000	0.000
181	C	368	VAL	0	0.026	0.011	37.651	0.042	0.042	0.000	0.000	0.000	0.000
182	C	369	PRO	0	-0.017	0.008	40.785	-0.015	-0.015	0.000	0.000	0.000	0.000
183	C	370	GLU	-1	-0.770	-0.874	44.211	-7.046	-7.046	0.000	0.000	0.000	0.000
184	C	371	ILE	0	-0.010	-0.013	46.962	0.028	0.028	0.000	0.000	0.000	0.000
185	C	372	LEU	0	-0.006	0.012	48.373	0.106	0.106	0.000	0.000	0.000	0.000
186	C	373	LYS	1	0.911	0.951	51.791	5.595	5.595	0.000	0.000	0.000	0.000
187	C	374	LYS	1	0.843	0.911	55.071	5.401	5.401	0.000	0.000	0.000	0.000
188	C	375	SER	0	-0.018	-0.001	57.838	0.025	0.025	0.000	0.000	0.000	0.000
189	C	376	LEU	0	0.017	0.024	61.260	0.069	0.069	0.000	0.000	0.000	0.000
190	C	377	HIS	0	0.012	-0.008	60.223	-0.129	-0.129	0.000	0.000	0.000	0.000
191	C	378	SER	0	-0.053	-0.034	63.500	0.027	0.027	0.000	0.000	0.000	0.000
192	C	379	CYS	0	-0.033	-0.006	66.169	-0.025	-0.025	0.000	0.000	0.000	0.000
193	C	380	SER	0	0.012	0.018	68.061	0.027	0.027	0.000	0.000	0.000	0.000
194	C	381	VAL	0	-0.025	-0.019	69.030	-0.073	-0.073	0.000	0.000	0.000	0.000
195	C	382	LYS	1	0.848	0.897	68.435	4.345	4.345	0.000	0.000	0.000	0.000
196	C	383	GLY	0	0.002	0.003	66.099	-0.048	-0.048	0.000	0.000	0.000	0.000
197	C	384	GLU	-1	-0.858	-0.932	64.592	-4.953	-4.953	0.000	0.000	0.000	0.000
198	C	385	GLU	-1	-0.792	-0.878	66.225	-4.706	-4.706	0.000	0.000	0.000	0.000
199	C	386	GLU	-1	-0.922	-0.966	62.156	-5.198	-5.198	0.000	0.000	0.000	0.000
200	C	387	VAL	0	-0.059	-0.042	58.835	0.033	0.033	0.000	0.000	0.000	0.000
201	C	388	PHE	0	0.009	0.015	57.614	-0.126	-0.126	0.000	0.000	0.000	0.000
202	C	389	LEU	0	-0.012	-0.016	53.453	0.024	0.024	0.000	0.000	0.000	0.000
203	C	390	ILE	0	-0.002	-0.011	51.923	-0.073	-0.073	0.000	0.000	0.000	0.000
204	C	391	GLY	0	0.008	-0.009	49.060	0.043	0.043	0.000	0.000	0.000	0.000
205	C	392	LYS	1	0.762	0.873	42.311	7.150	7.150	0.000	0.000	0.000	0.000
206	C	393	ASN	0	-0.007	-0.015	40.481	0.001	0.001	0.000	0.000	0.000	0.000
207	C	394	PHE	0	0.018	0.021	42.824	-0.078	-0.078	0.000	0.000	0.000	0.000
208	C	395	LEU	0	-0.044	-0.033	39.373	-0.019	-0.019	0.000	0.000	0.000	0.000
209	C	396	LYS	1	0.897	0.966	42.404	6.966	6.966	0.000	0.000	0.000	0.000
210	C	397	GLY	0	0.008	0.014	43.211	0.133	0.133	0.000	0.000	0.000	0.000
211	C	398	THR	0	-0.049	-0.037	44.623	0.005	0.005	0.000	0.000	0.000	0.000
212	C	399	LYS	1	0.813	0.889	46.861	6.487	6.487	0.000	0.000	0.000	0.000
213	C	400	VAL	0	0.040	0.024	49.952	-0.084	-0.084	0.000	0.000	0.000	0.000
214	C	401	ILE	0	-0.043	-0.017	50.854	0.066	0.066	0.000	0.000	0.000	0.000
215	C	402	PHE	0	0.068	0.025	54.009	-0.014	-0.014	0.000	0.000	0.000	0.000
216	C	403	GLN	0	0.004	-0.005	53.130	-0.083	-0.083	0.000	0.000	0.000	0.000
217	C	404	GLU	-1	-0.791	-0.858	57.696	-5.035	-5.035	0.000	0.000	0.000	0.000
218	C	405	ASN	0	0.026	0.020	58.342	-0.043	-0.043	0.000	0.000	0.000	0.000
219	C	406	VAL	0	0.016	0.004	52.208	-0.069	-0.069	0.000	0.000	0.000	0.000
220	C	407	SER	0	-0.021	-0.017	53.772	-0.098	-0.098	0.000	0.000	0.000	0.000
221	C	408	ASP	-1	-0.812	-0.891	48.878	-6.561	-6.561	0.000	0.000	0.000	0.000
222	C	409	GLU	-1	-0.893	-0.918	51.448	-6.193	-6.193	0.000	0.000	0.000	0.000
223	C	410	ASN	0	-0.022	-0.036	53.565	-0.016	-0.016	0.000	0.000	0.000	0.000
224	C	411	SER	0	-0.024	-0.006	56.679	0.026	0.026	0.000	0.000	0.000	0.000
225	C	412	TRP	0	0.059	0.042	59.416	0.017	0.017	0.000	0.000	0.000	0.000
226	C	413	LYS	1	0.821	0.900	52.132	5.977	5.977	0.000	0.000	0.000	0.000
227	C	414	SER	0	0.000	0.004	57.107	0.076	0.076	0.000	0.000	0.000	0.000
228	C	415	GLU	-1	-0.809	-0.882	52.194	-6.274	-6.274	0.000	0.000	0.000	0.000
229	C	416	ALA	0	0.001	0.010	55.372	0.122	0.122	0.000	0.000	0.000	0.000
230	C	417	GLU	-1	-0.863	-0.930	55.704	-5.459	-5.459	0.000	0.000	0.000	0.000
231	C	418	ILE	0	-0.043	-0.025	51.132	0.021	0.021	0.000	0.000	0.000	0.000
232	C	419	ASP	-1	-0.788	-0.902	55.233	-5.678	-5.678	0.000	0.000	0.000	0.000
233	C	420	MET	0	-0.080	-0.060	49.687	-0.178	-0.178	0.000	0.000	0.000	0.000
234	C	421	GLU	-1	-0.966	-0.975	52.914	-5.674	-5.674	0.000	0.000	0.000	0.000
235	C	422	LEU	0	-0.021	-0.001	54.447	-0.037	-0.037	0.000	0.000	0.000	0.000
236	C	423	PHE	0	-0.027	-0.014	46.301	-0.094	-0.094	0.000	0.000	0.000	0.000
237	C	424	HIS	0	0.013	0.008	46.736	-0.154	-0.154	0.000	0.000	0.000	0.000
238	C	425	GLN	0	-0.033	-0.011	40.274	-0.045	-0.045	0.000	0.000	0.000	0.000
239	C	426	ASN	0	-0.046	-0.051	44.979	-0.137	-0.137	0.000	0.000	0.000	0.000
240	C	427	HIS	0	0.000	-0.002	47.971	0.080	0.080	0.000	0.000	0.000	0.000
241	C	428	LEU	0	-0.010	0.007	49.874	-0.078	-0.078	0.000	0.000	0.000	0.000
242	C	429	ILE	0	0.058	0.036	53.323	0.039	0.039	0.000	0.000	0.000	0.000
243	C	430	VAL	0	-0.008	-0.008	55.473	-0.081	-0.081	0.000	0.000	0.000	0.000
244	C	431	LYS	1	0.830	0.917	58.167	5.205	5.205	0.000	0.000	0.000	0.000
245	C	432	VAL	0	-0.046	-0.019	60.515	-0.086	-0.086	0.000	0.000	0.000	0.000
246	C	433	PRO	0	0.021	0.025	59.441	0.071	0.071	0.000	0.000	0.000	0.000
247	C	434	PRO	0	0.029	0.026	62.418	0.022	0.022	0.000	0.000	0.000	0.000
248	C	435	TYR	0	-0.034	-0.042	64.563	-0.046	-0.046	0.000	0.000	0.000	0.000
249	C	436	HIS	1	0.806	0.892	63.777	4.965	4.965	0.000	0.000	0.000	0.000
250	C	437	ASP	-1	-0.893	-0.960	66.333	-4.452	-4.452	0.000	0.000	0.000	0.000
251	C	438	GLN	0	-0.003	-0.028	70.043	-0.056	-0.056	0.000	0.000	0.000	0.000
252	C	439	HIS	0	-0.031	-0.008	72.565	0.076	0.076	0.000	0.000	0.000	0.000
253	C	440	ILE	0	-0.019	0.012	69.727	0.046	0.046	0.000	0.000	0.000	0.000
254	C	441	THR	0	-0.005	-0.012	73.594	0.022	0.022	0.000	0.000	0.000	0.000
255	C	442	LEU	0	-0.032	-0.019	73.701	0.045	0.045	0.000	0.000	0.000	0.000
256	C	443	PRO	0	0.009	-0.008	70.637	-0.036	-0.036	0.000	0.000	0.000	0.000
257	C	444	VAL	0	-0.005	0.018	65.469	-0.002	-0.002	0.000	0.000	0.000	0.000
258	C	445	SER	0	-0.016	-0.007	62.909	-0.041	-0.041	0.000	0.000	0.000	0.000
259	C	446	VAL	0	-0.052	-0.024	60.919	-0.012	-0.012	0.000	0.000	0.000	0.000
260	C	447	GLY	0	-0.012	-0.002	57.178	-0.008	-0.008	0.000	0.000	0.000	0.000
261	C	448	ILE	0	-0.008	-0.001	54.798	0.003	0.003	0.000	0.000	0.000	0.000
262	C	449	TYR	0	-0.059	-0.048	49.399	-0.119	-0.119	0.000	0.000	0.000	0.000
263	C	450	VAL	0	0.029	0.019	47.576	0.046	0.046	0.000	0.000	0.000	0.000
264	C	451	VAL	0	0.017	0.013	45.853	-0.140	-0.140	0.000	0.000	0.000	0.000
265	C	452	THR	0	0.056	0.018	41.338	0.046	0.046	0.000	0.000	0.000	0.000
266	C	453	ASN	0	-0.020	-0.017	38.230	0.060	0.060	0.000	0.000	0.000	0.000
267	C	454	ALA	0	-0.079	-0.040	37.396	-0.265	-0.265	0.000	0.000	0.000	0.000
268	C	455	GLY	0	0.000	0.005	38.757	-0.144	-0.144	0.000	0.000	0.000	0.000
269	C	456	ARG	1	0.839	0.884	41.455	6.879	6.879	0.000	0.000	0.000	0.000
270	C	457	SER	0	0.002	0.021	44.384	-0.125	-0.125	0.000	0.000	0.000	0.000
271	C	458	HIS	0	-0.050	-0.033	44.352	0.004	0.004	0.000	0.000	0.000	0.000
272	C	459	ASP	-1	-0.839	-0.910	47.120	-6.554	-6.554	0.000	0.000	0.000	0.000
273	C	460	VAL	0	0.021	0.004	49.948	-0.025	-0.025	0.000	0.000	0.000	0.000
274	C	461	GLN	0	0.011	0.007	53.118	0.205	0.205	0.000	0.000	0.000	0.000
275	C	462	PRO	0	0.015	0.008	55.954	0.036	0.036	0.000	0.000	0.000	0.000
276	C	463	PHE	0	0.018	0.010	59.465	-0.009	-0.009	0.000	0.000	0.000	0.000
277	C	464	THR	0	-0.018	-0.012	62.046	0.035	0.035	0.000	0.000	0.000	0.000
278	C	465	TYR	0	0.030	0.026	63.043	-0.002	-0.002	0.000	0.000	0.000	0.000
279	C	466	THR	0	-0.026	-0.031	67.671	0.051	0.051	0.000	0.000	0.000	0.000
280	C	467	PRO	0	0.019	-0.002	71.465	-0.013	-0.013	0.000	0.000	0.000	0.000
281	C	468	ASP	-1	-0.798	-0.849	73.998	-4.339	-4.339	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:188:LYS)