FMO DATABASE

FMODB ID: 98GR2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3388688.689106
FMO2-HF: Nuclear repulsion	3279331.941727
FMO2-HF: Total energy	-109356.747379
FMO2-MP2: Total energy	-109675.115041

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.
17.549	26.998	16.164	-9.661	-15.948	-0.089

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 : 0.948 / q_NPA : 0.978

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	-0.096	-0.056	2.656	-4.764	-1.410	0.654	-1.524	-2.484	-0.003
4	C	191	PRO	0	-0.010	0.011	3.549	3.660	4.107	0.037	-0.012	-0.471	-0.001
5	C	192	MET	0	0.074	0.067	6.914	-1.051	-1.051	0.000	0.000	0.000	0.000
6	C	193	LEU	0	0.003	-0.011	6.532	2.174	2.174	0.000	0.000	0.000	0.000
7	C	194	CYS	0	-0.055	-0.032	9.687	2.306	2.306	0.000	0.000	0.000	0.000
8	C	195	GLY	0	-0.037	0.000	11.834	1.570	1.570	0.000	0.000	0.000	0.000
9	C	196	GLN	0	0.046	0.023	13.206	-0.302	-0.302	0.000	0.000	0.000	0.000
10	C	197	TYR	0	-0.018	-0.019	9.799	-0.436	-0.436	0.000	0.000	0.000	0.000
11	C	198	PRO	0	-0.018	0.009	13.670	0.528	0.528	0.000	0.000	0.000	0.000
12	C	199	VAL	0	0.073	0.040	14.092	-0.933	-0.933	0.000	0.000	0.000	0.000
13	C	200	LYS	1	0.993	0.966	15.314	11.544	11.544	0.000	0.000	0.000	0.000
14	C	201	SER	0	-0.032	-0.038	15.437	0.403	0.403	0.000	0.000	0.000	0.000
15	C	202	GLU	-1	-0.805	-0.888	15.060	-16.294	-16.294	0.000	0.000	0.000	0.000
16	C	203	GLY	0	-0.008	0.006	17.585	-0.068	-0.068	0.000	0.000	0.000	0.000
17	C	204	LYS	1	0.828	0.914	13.158	15.781	15.781	0.000	0.000	0.000	0.000
18	C	205	GLU	-1	-0.886	-0.948	16.415	-12.943	-12.943	0.000	0.000	0.000	0.000
19	C	206	LEU	0	-0.023	0.020	10.870	-0.266	-0.266	0.000	0.000	0.000	0.000
20	C	207	LYS	1	0.899	0.948	14.887	12.409	12.409	0.000	0.000	0.000	0.000
21	C	208	ILE	0	-0.018	-0.008	16.697	-0.315	-0.315	0.000	0.000	0.000	0.000
22	C	209	VAL	0	-0.022	-0.006	18.659	0.562	0.562	0.000	0.000	0.000	0.000
23	C	210	VAL	0	0.000	0.004	20.607	0.565	0.565	0.000	0.000	0.000	0.000
24	C	211	GLN	0	0.043	0.020	20.582	-0.814	-0.814	0.000	0.000	0.000	0.000
25	C	212	PRO	0	0.011	0.019	19.828	0.257	0.257	0.000	0.000	0.000	0.000
26	C	213	GLU	-1	-0.745	-0.877	21.953	-11.890	-11.890	0.000	0.000	0.000	0.000
27	C	214	THR	0	-0.003	-0.014	24.457	-0.327	-0.327	0.000	0.000	0.000	0.000
28	C	215	GLN	0	-0.061	-0.052	26.377	0.211	0.211	0.000	0.000	0.000	0.000
29	C	216	HIS	0	-0.017	0.006	22.154	-0.312	-0.312	0.000	0.000	0.000	0.000
30	C	217	ARG	1	0.887	0.965	24.521	10.389	10.389	0.000	0.000	0.000	0.000
31	C	218	ALA	0	0.010	0.009	22.257	-0.232	-0.232	0.000	0.000	0.000	0.000
32	C	219	ARG	1	0.857	0.971	18.894	15.480	15.480	0.000	0.000	0.000	0.000
33	C	220	TYR	0	0.034	0.009	22.470	-0.513	-0.513	0.000	0.000	0.000	0.000
34	C	221	LEU	0	0.047	0.006	19.514	-0.025	-0.025	0.000	0.000	0.000	0.000
35	C	222	THR	0	0.000	-0.008	22.466	-0.011	-0.011	0.000	0.000	0.000	0.000
36	C	223	GLU	-1	-0.807	-0.865	25.083	-11.053	-11.053	0.000	0.000	0.000	0.000
37	C	224	GLY	0	0.044	0.019	24.311	-0.526	-0.526	0.000	0.000	0.000	0.000
38	C	225	SER	0	0.000	-0.017	21.150	-0.319	-0.319	0.000	0.000	0.000	0.000
39	C	226	ARG	1	0.864	0.873	22.278	11.933	11.933	0.000	0.000	0.000	0.000
40	C	227	GLY	0	-0.005	0.016	22.503	0.331	0.331	0.000	0.000	0.000	0.000
41	C	228	SER	0	0.013	0.005	19.510	-0.623	-0.623	0.000	0.000	0.000	0.000
42	C	229	VAL	0	-0.071	-0.024	19.018	0.665	0.665	0.000	0.000	0.000	0.000
43	C	230	LYS	1	0.994	1.004	20.664	11.575	11.575	0.000	0.000	0.000	0.000
44	C	231	ASP	-1	-0.730	-0.795	22.638	-11.659	-11.659	0.000	0.000	0.000	0.000
45	C	232	ARG	1	0.912	0.931	24.283	11.388	11.388	0.000	0.000	0.000	0.000
46	C	233	THR	0	-0.056	-0.076	27.579	0.307	0.307	0.000	0.000	0.000	0.000
47	C	234	GLN	0	-0.112	-0.061	27.660	0.154	0.154	0.000	0.000	0.000	0.000
48	C	235	GLN	0	0.042	0.015	28.504	-0.230	-0.230	0.000	0.000	0.000	0.000
49	C	236	GLY	0	-0.011	0.001	24.989	0.028	0.028	0.000	0.000	0.000	0.000
50	C	237	PHE	0	-0.032	-0.017	19.847	-0.126	-0.126	0.000	0.000	0.000	0.000
51	C	238	PRO	0	-0.018	0.009	17.723	0.221	0.221	0.000	0.000	0.000	0.000
52	C	239	THR	0	-0.012	-0.008	17.974	-0.439	-0.439	0.000	0.000	0.000	0.000
53	C	240	VAL	0	-0.035	0.000	13.078	0.400	0.400	0.000	0.000	0.000	0.000
54	C	241	LYS	1	0.910	0.960	16.107	12.954	12.954	0.000	0.000	0.000	0.000
55	C	242	LEU	0	-0.046	-0.019	11.018	-0.372	-0.372	0.000	0.000	0.000	0.000
56	C	243	GLU	-1	-0.849	-0.925	15.148	-11.962	-11.962	0.000	0.000	0.000	0.000
57	C	244	GLY	0	0.043	0.009	16.745	-0.374	-0.374	0.000	0.000	0.000	0.000
58	C	245	HIS	0	0.026	-0.011	11.654	-0.035	-0.035	0.000	0.000	0.000	0.000
59	C	246	ASN	0	-0.025	-0.009	15.821	-0.054	-0.054	0.000	0.000	0.000	0.000
60	C	247	GLU	-1	-0.857	-0.902	12.633	-15.056	-15.056	0.000	0.000	0.000	0.000
61	C	248	PRO	0	0.038	0.021	10.732	-0.387	-0.387	0.000	0.000	0.000	0.000
62	C	249	VAL	0	-0.029	-0.018	6.549	-0.869	-0.869	0.000	0.000	0.000	0.000
63	C	250	VAL	0	-0.017	-0.008	2.682	-0.221	0.556	0.161	-0.234	-0.703	0.000
64	C	251	LEU	0	-0.015	-0.004	5.770	-0.296	-0.296	0.000	0.000	0.000	0.000
65	C	252	GLN	0	-0.041	-0.023	2.021	5.648	1.916	8.940	-1.841	-3.367	-0.007
66	C	253	VAL	0	0.043	0.011	6.222	3.273	3.273	0.000	0.000	0.000	0.000
67	C	254	PHE	0	0.041	0.018	8.449	-1.935	-1.935	0.000	0.000	0.000	0.000
68	C	255	VAL	0	0.045	0.039	10.806	1.514	1.514	0.000	0.000	0.000	0.000
69	C	256	GLY	0	0.040	0.017	14.348	-0.690	-0.690	0.000	0.000	0.000	0.000
70	C	257	ASN	0	-0.046	-0.041	15.631	0.840	0.840	0.000	0.000	0.000	0.000
71	C	258	ASP	-1	-0.814	-0.923	19.167	-12.927	-12.927	0.000	0.000	0.000	0.000
72	C	259	SER	0	-0.034	-0.011	21.900	0.367	0.367	0.000	0.000	0.000	0.000
73	C	260	GLY	0	0.032	0.028	21.968	-0.139	-0.139	0.000	0.000	0.000	0.000
74	C	261	ARG	1	0.863	0.909	17.822	14.749	14.749	0.000	0.000	0.000	0.000
75	C	262	VAL	0	0.042	0.012	13.496	0.166	0.166	0.000	0.000	0.000	0.000
76	C	263	LYS	1	0.950	0.980	14.970	14.842	14.842	0.000	0.000	0.000	0.000
77	C	264	PRO	0	0.043	0.046	12.092	1.012	1.012	0.000	0.000	0.000	0.000
78	C	265	HIS	0	-0.046	-0.024	14.180	0.684	0.684	0.000	0.000	0.000	0.000
79	C	266	GLY	0	0.029	0.018	16.604	-0.690	-0.690	0.000	0.000	0.000	0.000
80	C	267	PHE	0	-0.053	-0.041	19.034	0.217	0.217	0.000	0.000	0.000	0.000
81	C	268	TYR	0	-0.001	0.000	18.334	0.805	0.805	0.000	0.000	0.000	0.000
82	C	269	GLN	0	0.080	0.063	12.860	-1.765	-1.765	0.000	0.000	0.000	0.000
83	C	270	ALA	0	0.002	0.005	11.719	1.200	1.200	0.000	0.000	0.000	0.000
84	C	271	CYS	0	0.007	0.007	12.980	-0.370	-0.370	0.000	0.000	0.000	0.000
85	C	272	ARG	1	0.964	1.001	11.933	23.145	23.145	0.000	0.000	0.000	0.000
86	C	273	VAL	0	-0.065	-0.031	13.961	1.053	1.053	0.000	0.000	0.000	0.000
87	C	274	THR	0	-0.051	-0.024	16.476	0.002	0.002	0.000	0.000	0.000	0.000
88	C	275	GLY	0	0.082	0.022	18.602	0.684	0.684	0.000	0.000	0.000	0.000
89	C	276	ARG	1	0.934	0.968	21.172	12.059	12.059	0.000	0.000	0.000	0.000
90	C	277	ASN	0	-0.013	-0.008	22.443	0.286	0.286	0.000	0.000	0.000	0.000
91	C	278	THR	0	-0.003	0.015	18.661	0.003	0.003	0.000	0.000	0.000	0.000
92	C	279	THR	0	-0.010	-0.011	14.163	-0.078	-0.078	0.000	0.000	0.000	0.000
93	C	280	PRO	0	-0.052	-0.011	13.769	-0.711	-0.711	0.000	0.000	0.000	0.000
94	C	281	CYS	0	-0.016	-0.039	10.199	-0.483	-0.483	0.000	0.000	0.000	0.000
95	C	282	LYS	1	0.904	0.959	5.125	44.999	44.999	0.000	0.000	0.000	0.000
96	C	283	GLU	-1	-0.828	-0.935	7.815	-25.182	-25.182	0.000	0.000	0.000	0.000
97	C	284	VAL	0	-0.054	-0.010	2.345	-3.787	-3.147	1.642	-0.546	-1.736	-0.007
98	C	285	ASP	-1	-0.867	-0.934	5.081	-30.427	-30.365	-0.001	-0.003	-0.058	0.000
99	C	286	ILE	0	-0.013	-0.025	2.759	-10.393	-9.470	0.196	-0.269	-0.850	-0.003
100	C	287	GLU	-1	-0.840	-0.922	6.058	-25.618	-25.618	0.000	0.000	0.000	0.000
101	C	288	GLY	0	-0.016	0.006	8.982	3.436	3.436	0.000	0.000	0.000	0.000
102	C	289	THR	0	-0.083	-0.038	9.307	2.991	2.991	0.000	0.000	0.000	0.000
103	C	290	THR	0	0.026	-0.005	8.708	-3.265	-3.265	0.000	0.000	0.000	0.000
104	C	291	VAL	0	-0.062	-0.041	4.938	1.947	1.947	0.000	0.000	0.000	0.000
105	C	292	ILE	0	-0.004	-0.008	6.591	-2.771	-2.771	0.000	0.000	0.000	0.000
106	C	293	GLU	-1	-0.913	-0.970	2.277	-90.870	-85.090	4.295	-4.727	-5.347	-0.064
107	C	294	VAL	0	0.040	0.017	6.632	2.076	2.076	0.000	0.000	0.000	0.000
108	C	295	GLY	0	0.020	-0.002	7.912	-2.204	-2.204	0.000	0.000	0.000	0.000
109	C	296	LEU	0	-0.029	0.004	9.732	1.571	1.571	0.000	0.000	0.000	0.000
110	C	297	ASP	-1	-0.723	-0.849	11.488	-17.243	-17.243	0.000	0.000	0.000	0.000
111	C	298	PRO	0	0.031	0.027	14.171	0.622	0.622	0.000	0.000	0.000	0.000
112	C	299	SER	0	-0.073	-0.061	17.033	0.843	0.843	0.000	0.000	0.000	0.000
113	C	300	ASN	0	-0.039	-0.024	17.918	0.879	0.879	0.000	0.000	0.000	0.000
114	C	301	ASN	0	-0.022	-0.016	19.537	-0.194	-0.194	0.000	0.000	0.000	0.000
115	C	302	MET	0	-0.019	-0.008	12.281	0.028	0.028	0.000	0.000	0.000	0.000
116	C	303	THR	0	-0.036	-0.034	16.324	-0.229	-0.229	0.000	0.000	0.000	0.000
117	C	304	LEU	0	0.007	0.006	13.146	-0.199	-0.199	0.000	0.000	0.000	0.000
118	C	305	ALA	0	0.031	-0.007	16.391	-0.021	-0.021	0.000	0.000	0.000	0.000
119	C	306	VAL	0	-0.026	-0.025	13.512	-0.321	-0.321	0.000	0.000	0.000	0.000
120	C	307	ASP	-1	-0.756	-0.864	15.953	-15.483	-15.483	0.000	0.000	0.000	0.000
121	C	308	CYS	0	-0.028	0.004	13.631	-0.141	-0.141	0.000	0.000	0.000	0.000
122	C	309	VAL	0	0.005	-0.006	12.920	-1.246	-1.246	0.000	0.000	0.000	0.000
123	C	310	GLY	0	0.044	0.020	15.689	1.297	1.297	0.000	0.000	0.000	0.000
124	C	311	ILE	0	-0.017	-0.016	16.317	-1.164	-1.164	0.000	0.000	0.000	0.000
125	C	312	LEU	0	-0.014	-0.007	16.987	1.011	1.011	0.000	0.000	0.000	0.000
126	C	313	LYS	1	0.848	0.931	18.932	12.537	12.537	0.000	0.000	0.000	0.000
127	C	314	LEU	0	0.013	0.003	17.657	0.060	0.060	0.000	0.000	0.000	0.000
128	C	315	ARG	1	0.844	0.890	21.438	12.528	12.528	0.000	0.000	0.000	0.000
129	C	316	ASN	0	0.029	-0.002	24.635	-0.533	-0.533	0.000	0.000	0.000	0.000
130	C	317	ALA	0	0.061	0.047	25.991	-0.271	-0.271	0.000	0.000	0.000	0.000
131	C	318	ASP	-1	-0.799	-0.875	23.103	-12.819	-12.819	0.000	0.000	0.000	0.000
132	C	319	VAL	0	-0.053	-0.028	21.130	-0.363	-0.363	0.000	0.000	0.000	0.000
133	C	320	GLU	-1	-0.962	-1.011	23.117	-10.724	-10.724	0.000	0.000	0.000	0.000
134	C	321	ALA	0	-0.028	0.002	26.127	0.061	0.061	0.000	0.000	0.000	0.000
135	C	322	ARG	1	0.961	0.991	14.738	18.455	18.455	0.000	0.000	0.000	0.000
136	C	323	ILE	0	-0.050	-0.028	19.161	-0.148	-0.148	0.000	0.000	0.000	0.000
137	C	324	GLY	0	0.135	0.067	23.110	0.237	0.237	0.000	0.000	0.000	0.000
138	C	325	ILE	0	-0.095	-0.049	24.068	0.328	0.328	0.000	0.000	0.000	0.000
139	C	326	ALA	0	-0.035	-0.017	23.697	0.086	0.086	0.000	0.000	0.000	0.000
140	C	327	GLY	0	0.087	0.017	25.826	0.065	0.065	0.000	0.000	0.000	0.000
141	C	328	SER	0	-0.021	-0.007	29.110	-0.044	-0.044	0.000	0.000	0.000	0.000
142	C	329	LYS	1	0.945	0.992	28.510	10.046	10.046	0.000	0.000	0.000	0.000
143	C	330	LYS	1	0.945	0.952	21.612	13.524	13.524	0.000	0.000	0.000	0.000
144	C	331	LYS	1	1.002	1.039	26.423	9.972	9.972	0.000	0.000	0.000	0.000
145	C	332	SER	0	-0.020	-0.007	23.713	0.170	0.170	0.000	0.000	0.000	0.000
146	C	333	THR	0	0.022	-0.006	24.643	-0.353	-0.353	0.000	0.000	0.000	0.000
147	C	334	ARG	1	0.972	0.996	24.149	10.798	10.798	0.000	0.000	0.000	0.000
148	C	335	ALA	0	-0.002	-0.007	18.707	-0.303	-0.303	0.000	0.000	0.000	0.000
149	C	336	ARG	1	0.866	0.951	17.931	15.532	15.532	0.000	0.000	0.000	0.000
150	C	337	LEU	0	0.028	0.026	15.077	-0.979	-0.979	0.000	0.000	0.000	0.000
151	C	338	VAL	0	-0.042	-0.030	10.898	0.918	0.918	0.000	0.000	0.000	0.000
152	C	339	PHE	0	0.049	0.033	10.566	-1.900	-1.900	0.000	0.000	0.000	0.000
153	C	340	ARG	1	0.852	0.899	4.361	35.928	36.020	-0.001	-0.006	-0.084	0.000
154	C	341	VAL	0	0.030	0.030	6.641	-2.594	-2.594	0.000	0.000	0.000	0.000
155	C	342	ASN	0	-0.044	-0.035	2.875	0.690	1.705	0.242	-0.494	-0.763	-0.004
156	C	343	ILE	0	0.043	0.032	4.744	-0.788	-0.697	-0.001	-0.005	-0.085	0.000
157	C	344	MET	0	0.029	0.016	7.238	-0.995	-0.995	0.000	0.000	0.000	0.000
158	C	345	ARG	1	0.785	0.857	8.677	18.628	18.628	0.000	0.000	0.000	0.000
159	C	346	LYS	1	0.904	0.953	12.439	15.660	15.660	0.000	0.000	0.000	0.000
160	C	347	ASP	-1	-0.773	-0.883	15.148	-16.243	-16.243	0.000	0.000	0.000	0.000
161	C	348	GLY	0	0.036	0.010	12.120	-0.696	-0.696	0.000	0.000	0.000	0.000
162	C	349	SER	0	-0.067	0.001	10.792	-1.837	-1.837	0.000	0.000	0.000	0.000
163	C	350	THR	0	0.016	-0.022	6.286	-1.366	-1.366	0.000	0.000	0.000	0.000
164	C	351	LEU	0	-0.071	-0.003	8.893	0.079	0.079	0.000	0.000	0.000	0.000
165	C	352	THR	0	-0.037	-0.032	7.185	-0.995	-0.995	0.000	0.000	0.000	0.000
166	C	353	LEU	0	-0.025	0.010	9.235	1.028	1.028	0.000	0.000	0.000	0.000
167	C	354	GLN	0	0.039	-0.015	9.928	-3.249	-3.249	0.000	0.000	0.000	0.000
168	C	355	THR	0	-0.042	-0.012	11.669	1.361	1.361	0.000	0.000	0.000	0.000
169	C	356	PRO	0	-0.008	-0.002	14.370	-0.635	-0.635	0.000	0.000	0.000	0.000
170	C	357	SER	0	0.045	0.020	16.125	0.496	0.496	0.000	0.000	0.000	0.000
171	C	358	SER	0	-0.055	-0.037	18.894	0.362	0.362	0.000	0.000	0.000	0.000
172	C	359	PRO	0	-0.038	-0.031	21.539	-0.460	-0.460	0.000	0.000	0.000	0.000
173	C	360	ILE	0	0.002	0.024	20.092	0.372	0.372	0.000	0.000	0.000	0.000
174	C	361	LEU	0	-0.068	-0.041	23.694	-0.268	-0.268	0.000	0.000	0.000	0.000
175	C	362	CYS	0	0.023	-0.007	22.220	-0.189	-0.189	0.000	0.000	0.000	0.000
176	C	363	THR	0	-0.005	0.004	24.840	-0.110	-0.110	0.000	0.000	0.000	0.000
177	C	364	GLN	0	0.027	0.001	28.151	-0.363	-0.363	0.000	0.000	0.000	0.000
178	C	365	PRO	0	0.003	-0.007	29.834	0.215	0.215	0.000	0.000	0.000	0.000
179	C	366	ALA	0	0.005	0.000	32.869	0.076	0.076	0.000	0.000	0.000	0.000
180	C	367	GLY	0	0.011	0.029	36.604	0.103	0.103	0.000	0.000	0.000	0.000
181	C	368	VAL	0	0.003	-0.007	38.259	0.075	0.075	0.000	0.000	0.000	0.000
182	C	369	PRO	0	-0.026	-0.004	41.240	-0.005	-0.005	0.000	0.000	0.000	0.000
183	C	370	GLU	-1	-0.886	-0.961	44.630	-6.925	-6.925	0.000	0.000	0.000	0.000
184	C	371	ILE	0	0.000	0.008	47.444	0.034	0.034	0.000	0.000	0.000	0.000
185	C	372	LEU	0	-0.004	-0.001	48.788	0.014	0.014	0.000	0.000	0.000	0.000
186	C	373	LYS	1	0.928	0.953	52.421	5.529	5.529	0.000	0.000	0.000	0.000
187	C	374	LYS	1	0.908	0.971	56.043	5.391	5.391	0.000	0.000	0.000	0.000
188	C	375	SER	0	-0.025	-0.016	58.454	0.026	0.026	0.000	0.000	0.000	0.000
189	C	376	LEU	0	0.029	0.040	61.808	0.072	0.072	0.000	0.000	0.000	0.000
190	C	377	HIS	0	-0.030	-0.036	61.303	-0.127	-0.127	0.000	0.000	0.000	0.000
191	C	378	SER	0	-0.017	-0.005	63.934	0.005	0.005	0.000	0.000	0.000	0.000
192	C	379	CYS	0	0.067	0.056	66.606	0.007	0.007	0.000	0.000	0.000	0.000
193	C	380	SER	0	0.028	0.037	68.373	-0.002	-0.002	0.000	0.000	0.000	0.000
194	C	381	VAL	0	0.041	0.014	69.077	-0.078	-0.078	0.000	0.000	0.000	0.000
195	C	382	LYS	1	0.951	0.986	68.746	4.273	4.273	0.000	0.000	0.000	0.000
196	C	383	GLY	0	-0.044	-0.023	66.671	-0.051	-0.051	0.000	0.000	0.000	0.000
197	C	384	GLU	-1	-0.906	-0.976	65.747	-4.812	-4.812	0.000	0.000	0.000	0.000
198	C	385	GLU	-1	-0.986	-0.977	66.387	-4.678	-4.678	0.000	0.000	0.000	0.000
199	C	386	GLU	-1	-0.929	-0.965	62.087	-5.137	-5.137	0.000	0.000	0.000	0.000
200	C	387	VAL	0	-0.034	-0.030	59.092	0.033	0.033	0.000	0.000	0.000	0.000
201	C	388	PHE	0	-0.005	-0.002	58.217	-0.129	-0.129	0.000	0.000	0.000	0.000
202	C	389	LEU	0	-0.010	-0.005	53.761	0.007	0.007	0.000	0.000	0.000	0.000
203	C	390	ILE	0	0.009	0.011	52.154	-0.087	-0.087	0.000	0.000	0.000	0.000
204	C	391	GLY	0	0.010	-0.035	49.950	0.044	0.044	0.000	0.000	0.000	0.000
205	C	392	LYS	1	0.893	0.956	43.879	7.045	7.045	0.000	0.000	0.000	0.000
206	C	393	ASN	0	0.001	0.007	40.553	0.036	0.036	0.000	0.000	0.000	0.000
207	C	394	PHE	0	-0.005	0.009	43.633	-0.075	-0.075	0.000	0.000	0.000	0.000
208	C	395	LEU	0	-0.018	-0.025	40.100	-0.023	-0.023	0.000	0.000	0.000	0.000
209	C	396	LYS	1	0.976	0.967	42.611	7.060	7.060	0.000	0.000	0.000	0.000
210	C	397	GLY	0	-0.013	-0.007	43.300	0.121	0.121	0.000	0.000	0.000	0.000
211	C	398	THR	0	-0.081	-0.031	44.838	0.040	0.040	0.000	0.000	0.000	0.000
212	C	399	LYS	1	0.953	0.983	46.931	6.462	6.462	0.000	0.000	0.000	0.000
213	C	400	VAL	0	0.067	0.042	50.133	-0.097	-0.097	0.000	0.000	0.000	0.000
214	C	401	ILE	0	-0.061	-0.013	51.650	0.070	0.070	0.000	0.000	0.000	0.000
215	C	402	PHE	0	0.066	0.023	54.300	-0.035	-0.035	0.000	0.000	0.000	0.000
216	C	403	GLN	0	-0.071	-0.072	53.829	-0.063	-0.063	0.000	0.000	0.000	0.000
217	C	404	GLU	-1	-0.832	-0.893	57.858	-4.980	-4.980	0.000	0.000	0.000	0.000
218	C	405	ASN	0	0.027	-0.001	58.141	-0.044	-0.044	0.000	0.000	0.000	0.000
219	C	406	VAL	0	-0.007	0.014	52.183	-0.081	-0.081	0.000	0.000	0.000	0.000
220	C	407	SER	0	0.003	0.007	53.818	-0.064	-0.064	0.000	0.000	0.000	0.000
221	C	408	ASP	-1	-0.953	-0.983	49.631	-6.257	-6.257	0.000	0.000	0.000	0.000
222	C	409	GLU	-1	-0.886	-0.951	51.310	-6.091	-6.091	0.000	0.000	0.000	0.000
223	C	410	ASN	0	-0.085	-0.054	53.649	0.061	0.061	0.000	0.000	0.000	0.000
224	C	411	SER	0	-0.026	-0.024	56.588	0.034	0.034	0.000	0.000	0.000	0.000
225	C	412	TRP	0	0.066	0.056	59.048	0.031	0.031	0.000	0.000	0.000	0.000
226	C	413	LYS	1	0.902	0.944	51.629	5.971	5.971	0.000	0.000	0.000	0.000
227	C	414	SER	0	-0.001	-0.003	57.015	0.028	0.028	0.000	0.000	0.000	0.000
228	C	415	GLU	-1	-0.899	-0.960	52.325	-6.109	-6.109	0.000	0.000	0.000	0.000
229	C	416	ALA	0	-0.025	0.007	55.805	0.086	0.086	0.000	0.000	0.000	0.000
230	C	417	GLU	-1	-0.910	-0.963	56.005	-5.434	-5.434	0.000	0.000	0.000	0.000
231	C	418	ILE	0	-0.061	-0.036	51.684	0.004	0.004	0.000	0.000	0.000	0.000
232	C	419	ASP	-1	-0.821	-0.900	55.679	-5.557	-5.557	0.000	0.000	0.000	0.000
233	C	420	MET	0	-0.058	-0.051	50.408	-0.148	-0.148	0.000	0.000	0.000	0.000
234	C	421	GLU	-1	-0.985	-0.981	53.461	-5.542	-5.542	0.000	0.000	0.000	0.000
235	C	422	LEU	0	0.000	-0.003	54.589	-0.005	-0.005	0.000	0.000	0.000	0.000
236	C	423	PHE	0	-0.072	-0.016	47.064	-0.079	-0.079	0.000	0.000	0.000	0.000
237	C	424	HIS	0	0.041	0.028	47.427	-0.077	-0.077	0.000	0.000	0.000	0.000
238	C	425	GLN	0	-0.049	-0.013	41.316	-0.025	-0.025	0.000	0.000	0.000	0.000
239	C	426	ASN	0	-0.058	-0.060	45.609	-0.127	-0.127	0.000	0.000	0.000	0.000
240	C	427	HIS	0	0.005	0.004	48.533	0.073	0.073	0.000	0.000	0.000	0.000
241	C	428	LEU	0	-0.032	-0.014	50.253	-0.071	-0.071	0.000	0.000	0.000	0.000
242	C	429	ILE	0	0.086	0.051	53.692	0.041	0.041	0.000	0.000	0.000	0.000
243	C	430	VAL	0	0.022	0.009	55.320	-0.045	-0.045	0.000	0.000	0.000	0.000
244	C	431	LYS	1	0.974	0.997	58.113	5.148	5.148	0.000	0.000	0.000	0.000
245	C	432	VAL	0	-0.044	-0.024	60.747	-0.073	-0.073	0.000	0.000	0.000	0.000
246	C	433	PRO	0	0.013	0.023	59.844	0.075	0.075	0.000	0.000	0.000	0.000
247	C	434	PRO	0	0.041	0.050	62.690	0.009	0.009	0.000	0.000	0.000	0.000
248	C	435	TYR	0	0.008	-0.002	64.110	-0.086	-0.086	0.000	0.000	0.000	0.000
249	C	436	HIS	1	0.837	0.909	63.871	4.895	4.895	0.000	0.000	0.000	0.000
250	C	437	ASP	-1	-0.916	-0.965	66.606	-4.422	-4.422	0.000	0.000	0.000	0.000
251	C	438	GLN	0	0.014	-0.024	69.987	-0.027	-0.027	0.000	0.000	0.000	0.000
252	C	439	HIS	0	-0.040	-0.006	72.365	0.069	0.069	0.000	0.000	0.000	0.000
253	C	440	ILE	0	-0.008	0.029	70.252	0.034	0.034	0.000	0.000	0.000	0.000
254	C	441	THR	0	-0.016	-0.019	73.622	0.049	0.049	0.000	0.000	0.000	0.000
255	C	442	LEU	0	-0.019	-0.027	73.539	0.035	0.035	0.000	0.000	0.000	0.000
256	C	443	PRO	0	0.012	-0.008	70.994	-0.043	-0.043	0.000	0.000	0.000	0.000
257	C	444	VAL	0	0.002	0.028	65.435	-0.008	-0.008	0.000	0.000	0.000	0.000
258	C	445	SER	0	-0.053	-0.017	63.738	-0.046	-0.046	0.000	0.000	0.000	0.000
259	C	446	VAL	0	0.010	-0.002	61.070	-0.022	-0.022	0.000	0.000	0.000	0.000
260	C	447	GLY	0	-0.005	-0.001	57.404	-0.006	-0.006	0.000	0.000	0.000	0.000
261	C	448	ILE	0	-0.015	0.003	54.725	-0.017	-0.017	0.000	0.000	0.000	0.000
262	C	449	TYR	0	-0.033	-0.015	49.429	-0.141	-0.141	0.000	0.000	0.000	0.000
263	C	450	VAL	0	0.048	0.014	48.243	0.040	0.040	0.000	0.000	0.000	0.000
264	C	451	VAL	0	0.003	0.013	46.307	-0.161	-0.161	0.000	0.000	0.000	0.000
265	C	452	THR	0	0.037	0.021	41.517	0.022	0.022	0.000	0.000	0.000	0.000
266	C	453	ASN	0	-0.021	-0.014	39.235	-0.035	-0.035	0.000	0.000	0.000	0.000
267	C	454	ALA	0	-0.019	-0.020	37.875	-0.166	-0.166	0.000	0.000	0.000	0.000
268	C	455	GLY	0	-0.025	-0.022	39.113	-0.148	-0.148	0.000	0.000	0.000	0.000
269	C	456	ARG	1	0.954	0.976	41.784	6.810	6.810	0.000	0.000	0.000	0.000
270	C	457	SER	0	0.010	0.024	45.156	-0.066	-0.066	0.000	0.000	0.000	0.000
271	C	458	HIS	0	-0.015	-0.007	45.177	0.075	0.075	0.000	0.000	0.000	0.000
272	C	459	ASP	-1	-0.918	-0.943	47.331	-6.421	-6.421	0.000	0.000	0.000	0.000
273	C	460	VAL	0	0.012	0.009	50.336	0.011	0.011	0.000	0.000	0.000	0.000
274	C	461	GLN	0	-0.020	-0.010	53.495	0.193	0.193	0.000	0.000	0.000	0.000
275	C	462	PRO	0	0.013	0.004	56.473	0.021	0.021	0.000	0.000	0.000	0.000
276	C	463	PHE	0	0.001	-0.012	60.086	-0.002	-0.002	0.000	0.000	0.000	0.000
277	C	464	THR	0	-0.018	-0.008	62.490	0.023	0.023	0.000	0.000	0.000	0.000
278	C	465	TYR	0	0.002	-0.029	63.021	-0.009	-0.009	0.000	0.000	0.000	0.000
279	C	466	THR	0	-0.038	-0.035	67.800	0.064	0.064	0.000	0.000	0.000	0.000
280	C	467	PRO	0	0.019	-0.012	71.572	-0.019	-0.019	0.000	0.000	0.000	0.000
281	C	468	ASP	-1	-0.946	-0.950	74.469	-4.210	-4.210	0.000	0.000	0.000	0.000

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