FMO DATABASE

FMODB ID: MN3LZ

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	OptHSide
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	-3388164.102187
FMO2-HF: Nuclear repulsion	3278804.939927
FMO2-HF: Total energy	-109359.16226
FMO2-MP2: Total energy	-109677.260623

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.
9.298	20.914	15.843	-10.054	-17.406	-0.099

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 : 0.917 / q_NPA : 0.972

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	-0.076	-0.044	2.496	-3.102	-0.003	0.716	-1.450	-2.365	-0.001
4	C	191	PRO	0	0.002	0.024	3.598	2.934	3.346	0.032	-0.018	-0.426	0.000
5	C	192	MET	0	0.058	0.033	6.935	-1.061	-1.061	0.000	0.000	0.000	0.000
6	C	193	LEU	0	0.015	-0.011	6.714	2.183	2.183	0.000	0.000	0.000	0.000
7	C	194	CYS	0	-0.077	-0.039	9.696	2.296	2.296	0.000	0.000	0.000	0.000
8	C	195	GLY	0	-0.033	0.006	11.857	1.619	1.619	0.000	0.000	0.000	0.000
9	C	196	GLN	0	0.011	0.011	13.225	-0.287	-0.287	0.000	0.000	0.000	0.000
10	C	197	TYR	0	-0.018	-0.024	9.745	-0.309	-0.309	0.000	0.000	0.000	0.000
11	C	198	PRO	0	-0.001	0.018	13.560	0.525	0.525	0.000	0.000	0.000	0.000
12	C	199	VAL	0	0.053	0.027	14.109	-0.901	-0.901	0.000	0.000	0.000	0.000
13	C	200	LYS	1	0.908	0.921	15.323	11.709	11.709	0.000	0.000	0.000	0.000
14	C	201	SER	0	0.006	-0.021	15.440	0.445	0.445	0.000	0.000	0.000	0.000
15	C	202	GLU	-1	-0.806	-0.871	15.142	-16.266	-16.266	0.000	0.000	0.000	0.000
16	C	203	GLY	0	0.006	0.010	17.588	-0.069	-0.069	0.000	0.000	0.000	0.000
17	C	204	LYS	1	0.819	0.920	13.168	15.488	15.488	0.000	0.000	0.000	0.000
18	C	205	GLU	-1	-0.812	-0.899	16.420	-12.693	-12.693	0.000	0.000	0.000	0.000
19	C	206	LEU	0	-0.006	0.020	10.848	-0.249	-0.249	0.000	0.000	0.000	0.000
20	C	207	LYS	1	0.843	0.901	14.890	12.608	12.608	0.000	0.000	0.000	0.000
21	C	208	ILE	0	-0.009	-0.005	16.555	-0.329	-0.329	0.000	0.000	0.000	0.000
22	C	209	VAL	0	-0.018	-0.002	18.654	0.590	0.590	0.000	0.000	0.000	0.000
23	C	210	VAL	0	-0.007	-0.003	20.589	0.553	0.553	0.000	0.000	0.000	0.000
24	C	211	GLN	0	0.055	0.028	20.721	-0.869	-0.869	0.000	0.000	0.000	0.000
25	C	212	PRO	0	0.027	0.028	19.640	0.266	0.266	0.000	0.000	0.000	0.000
26	C	213	GLU	-1	-0.749	-0.866	21.943	-12.183	-12.183	0.000	0.000	0.000	0.000
27	C	214	THR	0	0.005	-0.013	24.449	-0.349	-0.349	0.000	0.000	0.000	0.000
28	C	215	GLN	0	-0.070	-0.051	26.323	0.200	0.200	0.000	0.000	0.000	0.000
29	C	216	HIS	0	-0.005	0.011	21.569	-0.353	-0.353	0.000	0.000	0.000	0.000
30	C	217	ARG	1	0.891	0.962	24.421	10.644	10.644	0.000	0.000	0.000	0.000
31	C	218	ALA	0	0.015	0.010	21.872	-0.246	-0.246	0.000	0.000	0.000	0.000
32	C	219	ARG	1	0.879	0.970	18.357	16.152	16.152	0.000	0.000	0.000	0.000
33	C	220	TYR	0	0.031	-0.003	22.199	-0.581	-0.581	0.000	0.000	0.000	0.000
34	C	221	LEU	0	0.025	-0.001	19.258	-0.055	-0.055	0.000	0.000	0.000	0.000
35	C	222	THR	0	-0.006	-0.005	22.276	-0.046	-0.046	0.000	0.000	0.000	0.000
36	C	223	GLU	-1	-0.804	-0.849	24.853	-11.274	-11.274	0.000	0.000	0.000	0.000
37	C	224	GLY	0	0.052	0.020	24.065	-0.533	-0.533	0.000	0.000	0.000	0.000
38	C	225	SER	0	0.005	-0.009	20.598	-0.367	-0.367	0.000	0.000	0.000	0.000
39	C	226	ARG	1	0.844	0.860	21.928	12.137	12.137	0.000	0.000	0.000	0.000
40	C	227	GLY	0	0.006	0.024	22.078	0.350	0.350	0.000	0.000	0.000	0.000
41	C	228	SER	0	0.016	0.009	18.960	-0.754	-0.754	0.000	0.000	0.000	0.000
42	C	229	VAL	0	-0.065	-0.024	18.837	0.665	0.665	0.000	0.000	0.000	0.000
43	C	230	LYS	1	0.906	0.957	20.648	11.246	11.246	0.000	0.000	0.000	0.000
44	C	231	ASP	-1	-0.742	-0.859	22.625	-11.785	-11.785	0.000	0.000	0.000	0.000
45	C	232	ARG	1	0.877	0.910	24.270	11.776	11.776	0.000	0.000	0.000	0.000
46	C	233	THR	0	-0.024	-0.025	27.568	0.365	0.365	0.000	0.000	0.000	0.000
47	C	234	GLN	0	-0.077	-0.049	27.367	0.226	0.226	0.000	0.000	0.000	0.000
48	C	235	GLN	0	0.018	0.010	28.488	-0.244	-0.244	0.000	0.000	0.000	0.000
49	C	236	GLY	0	0.011	0.019	24.971	0.028	0.028	0.000	0.000	0.000	0.000
50	C	237	PHE	0	-0.029	-0.025	19.905	-0.101	-0.101	0.000	0.000	0.000	0.000
51	C	238	PRO	0	-0.001	0.015	17.718	0.243	0.243	0.000	0.000	0.000	0.000
52	C	239	THR	0	-0.034	-0.026	17.985	-0.572	-0.572	0.000	0.000	0.000	0.000
53	C	240	VAL	0	-0.037	-0.009	12.992	0.408	0.408	0.000	0.000	0.000	0.000
54	C	241	LYS	1	0.909	0.960	16.096	13.145	13.145	0.000	0.000	0.000	0.000
55	C	242	LEU	0	-0.042	-0.018	11.065	-0.384	-0.384	0.000	0.000	0.000	0.000
56	C	243	GLU	-1	-0.827	-0.901	15.145	-12.088	-12.088	0.000	0.000	0.000	0.000
57	C	244	GLY	0	0.038	0.008	16.744	-0.362	-0.362	0.000	0.000	0.000	0.000
58	C	245	HIS	0	0.032	-0.004	11.479	0.119	0.119	0.000	0.000	0.000	0.000
59	C	246	ASN	0	-0.023	-0.019	15.816	-0.076	-0.076	0.000	0.000	0.000	0.000
60	C	247	GLU	-1	-0.834	-0.901	12.526	-15.399	-15.399	0.000	0.000	0.000	0.000
61	C	248	PRO	0	0.040	0.020	10.471	-0.432	-0.432	0.000	0.000	0.000	0.000
62	C	249	VAL	0	-0.041	-0.023	6.612	-0.800	-0.800	0.000	0.000	0.000	0.000
63	C	250	VAL	0	-0.015	-0.006	2.487	-0.639	0.126	0.273	-0.260	-0.778	-0.001
64	C	251	LEU	0	-0.016	-0.005	5.761	-0.242	-0.242	0.000	0.000	0.000	0.000
65	C	252	GLN	0	-0.047	-0.029	2.289	4.709	4.499	3.897	-1.116	-2.572	-0.007
66	C	253	VAL	0	0.025	0.001	6.212	3.576	3.576	0.000	0.000	0.000	0.000
67	C	254	PHE	0	0.051	0.022	8.616	-2.243	-2.243	0.000	0.000	0.000	0.000
68	C	255	VAL	0	0.044	0.033	10.751	1.634	1.634	0.000	0.000	0.000	0.000
69	C	256	GLY	0	0.043	0.022	14.308	-0.679	-0.679	0.000	0.000	0.000	0.000
70	C	257	ASN	0	-0.018	-0.034	15.593	0.676	0.676	0.000	0.000	0.000	0.000
71	C	258	ASP	-1	-0.809	-0.896	19.135	-13.235	-13.235	0.000	0.000	0.000	0.000
72	C	259	SER	0	-0.018	-0.022	21.859	0.371	0.371	0.000	0.000	0.000	0.000
73	C	260	GLY	0	0.027	0.024	21.966	-0.140	-0.140	0.000	0.000	0.000	0.000
74	C	261	ARG	1	0.895	0.930	17.687	14.836	14.836	0.000	0.000	0.000	0.000
75	C	262	VAL	0	0.027	0.012	13.628	0.158	0.158	0.000	0.000	0.000	0.000
76	C	263	LYS	1	0.973	0.996	14.965	15.073	15.073	0.000	0.000	0.000	0.000
77	C	264	PRO	0	0.040	0.039	12.103	0.979	0.979	0.000	0.000	0.000	0.000
78	C	265	HIS	0	-0.073	-0.029	14.155	0.731	0.731	0.000	0.000	0.000	0.000
79	C	266	GLY	0	0.029	0.019	16.578	-0.721	-0.721	0.000	0.000	0.000	0.000
80	C	267	PHE	0	-0.065	-0.044	19.008	0.235	0.235	0.000	0.000	0.000	0.000
81	C	268	TYR	0	-0.011	-0.007	18.359	0.784	0.784	0.000	0.000	0.000	0.000
82	C	269	GLN	0	0.070	0.054	12.487	-1.496	-1.496	0.000	0.000	0.000	0.000
83	C	270	ALA	0	-0.010	0.005	11.354	1.236	1.236	0.000	0.000	0.000	0.000
84	C	271	CYS	0	-0.003	-0.004	12.686	-0.355	-0.355	0.000	0.000	0.000	0.000
85	C	272	ARG	1	0.908	0.959	11.597	24.140	24.140	0.000	0.000	0.000	0.000
86	C	273	VAL	0	-0.072	-0.033	13.590	1.148	1.148	0.000	0.000	0.000	0.000
87	C	274	THR	0	-0.021	-0.007	16.390	-0.207	-0.207	0.000	0.000	0.000	0.000
88	C	275	GLY	0	0.063	0.009	18.242	0.748	0.748	0.000	0.000	0.000	0.000
89	C	276	ARG	1	0.948	0.976	20.906	12.164	12.164	0.000	0.000	0.000	0.000
90	C	277	ASN	0	-0.032	-0.011	22.207	0.518	0.518	0.000	0.000	0.000	0.000
91	C	278	THR	0	-0.014	0.012	18.203	0.092	0.092	0.000	0.000	0.000	0.000
92	C	279	THR	0	-0.018	-0.031	14.185	-0.087	-0.087	0.000	0.000	0.000	0.000
93	C	280	PRO	0	-0.026	-0.003	13.764	-0.787	-0.787	0.000	0.000	0.000	0.000
94	C	281	CYS	0	0.002	-0.016	9.938	-0.665	-0.665	0.000	0.000	0.000	0.000
95	C	282	LYS	1	0.937	0.979	4.453	49.399	49.514	-0.001	-0.004	-0.110	0.000
96	C	283	GLU	-1	-0.810	-0.919	7.478	-26.021	-26.021	0.000	0.000	0.000	0.000
97	C	284	VAL	0	-0.064	-0.016	1.917	-4.826	-5.716	5.316	-1.512	-2.914	-0.016
98	C	285	ASP	-1	-0.857	-0.932	4.904	-30.322	-30.322	0.000	0.000	0.000	0.000
99	C	286	ILE	0	-0.027	-0.027	2.443	-11.278	-10.279	0.736	-0.403	-1.332	-0.003
100	C	287	GLU	-1	-0.819	-0.904	5.941	-26.343	-26.343	0.000	0.000	0.000	0.000
101	C	288	GLY	0	-0.013	0.005	8.894	3.459	3.459	0.000	0.000	0.000	0.000
102	C	289	THR	0	-0.084	-0.037	9.301	2.638	2.638	0.000	0.000	0.000	0.000
103	C	290	THR	0	0.017	-0.003	8.462	-3.410	-3.410	0.000	0.000	0.000	0.000
104	C	291	VAL	0	-0.045	-0.031	4.887	2.238	2.238	0.000	0.000	0.000	0.000
105	C	292	ILE	0	-0.005	-0.011	6.232	-3.257	-3.257	0.000	0.000	0.000	0.000
106	C	293	GLU	-1	-0.866	-0.946	2.578	-101.152	-94.920	4.726	-4.838	-6.120	-0.068
107	C	294	VAL	0	0.039	0.013	6.609	2.220	2.220	0.000	0.000	0.000	0.000
108	C	295	GLY	0	0.025	0.006	7.891	-2.229	-2.229	0.000	0.000	0.000	0.000
109	C	296	LEU	0	-0.045	0.003	9.590	1.622	1.622	0.000	0.000	0.000	0.000
110	C	297	ASP	-1	-0.741	-0.868	11.321	-17.360	-17.360	0.000	0.000	0.000	0.000
111	C	298	PRO	0	0.044	0.031	14.004	0.615	0.615	0.000	0.000	0.000	0.000
112	C	299	SER	0	-0.074	-0.043	16.959	0.856	0.856	0.000	0.000	0.000	0.000
113	C	300	ASN	0	-0.029	-0.026	17.749	0.889	0.889	0.000	0.000	0.000	0.000
114	C	301	ASN	0	-0.018	-0.025	19.393	-0.159	-0.159	0.000	0.000	0.000	0.000
115	C	302	MET	0	-0.046	-0.010	12.376	0.046	0.046	0.000	0.000	0.000	0.000
116	C	303	THR	0	-0.022	-0.021	16.314	-0.134	-0.134	0.000	0.000	0.000	0.000
117	C	304	LEU	0	0.024	0.008	13.319	-0.203	-0.203	0.000	0.000	0.000	0.000
118	C	305	ALA	0	0.019	0.013	16.375	-0.072	-0.072	0.000	0.000	0.000	0.000
119	C	306	VAL	0	-0.014	-0.022	13.220	-0.356	-0.356	0.000	0.000	0.000	0.000
120	C	307	ASP	-1	-0.771	-0.851	15.936	-15.853	-15.853	0.000	0.000	0.000	0.000
121	C	308	CYS	0	-0.029	-0.006	13.772	-0.187	-0.187	0.000	0.000	0.000	0.000
122	C	309	VAL	0	-0.003	-0.005	12.568	-1.369	-1.369	0.000	0.000	0.000	0.000
123	C	310	GLY	0	0.047	0.023	15.253	1.362	1.362	0.000	0.000	0.000	0.000
124	C	311	ILE	0	-0.032	-0.022	15.940	-1.250	-1.250	0.000	0.000	0.000	0.000
125	C	312	LEU	0	-0.016	-0.010	16.545	1.053	1.053	0.000	0.000	0.000	0.000
126	C	313	LYS	1	0.856	0.924	18.650	12.813	12.813	0.000	0.000	0.000	0.000
127	C	314	LEU	0	0.003	0.000	17.079	0.038	0.038	0.000	0.000	0.000	0.000
128	C	315	ARG	1	0.831	0.863	21.269	12.684	12.684	0.000	0.000	0.000	0.000
129	C	316	ASN	0	0.059	0.019	24.252	-0.607	-0.607	0.000	0.000	0.000	0.000
130	C	317	ALA	0	0.067	0.052	25.670	-0.264	-0.264	0.000	0.000	0.000	0.000
131	C	318	ASP	-1	-0.773	-0.850	22.813	-12.937	-12.937	0.000	0.000	0.000	0.000
132	C	319	VAL	0	-0.040	-0.022	20.709	-0.350	-0.350	0.000	0.000	0.000	0.000
133	C	320	GLU	-1	-0.869	-0.950	22.833	-10.859	-10.859	0.000	0.000	0.000	0.000
134	C	321	ALA	0	-0.029	0.002	25.917	0.089	0.089	0.000	0.000	0.000	0.000
135	C	322	ARG	1	0.961	0.992	14.553	18.784	18.784	0.000	0.000	0.000	0.000
136	C	323	ILE	0	-0.044	-0.023	19.035	-0.111	-0.111	0.000	0.000	0.000	0.000
137	C	324	GLY	0	0.127	0.065	23.031	0.234	0.234	0.000	0.000	0.000	0.000
138	C	325	ILE	0	-0.095	-0.052	23.915	0.328	0.328	0.000	0.000	0.000	0.000
139	C	326	ALA	0	-0.029	-0.013	23.600	0.088	0.088	0.000	0.000	0.000	0.000
140	C	327	GLY	0	0.082	0.015	25.739	0.048	0.048	0.000	0.000	0.000	0.000
141	C	328	SER	0	-0.021	-0.004	28.993	-0.059	-0.059	0.000	0.000	0.000	0.000
142	C	329	LYS	1	0.941	0.982	28.646	10.068	10.068	0.000	0.000	0.000	0.000
143	C	330	LYS	1	0.956	0.968	23.038	13.090	13.090	0.000	0.000	0.000	0.000
144	C	331	LYS	1	0.877	0.957	26.402	10.248	10.248	0.000	0.000	0.000	0.000
145	C	332	SER	0	-0.043	-0.027	23.782	0.297	0.297	0.000	0.000	0.000	0.000
146	C	333	THR	0	0.014	-0.005	24.605	-0.382	-0.382	0.000	0.000	0.000	0.000
147	C	334	ARG	1	0.985	0.994	24.103	10.856	10.856	0.000	0.000	0.000	0.000
148	C	335	ALA	0	0.012	0.003	18.692	-0.308	-0.308	0.000	0.000	0.000	0.000
149	C	336	ARG	1	0.856	0.940	17.829	15.766	15.766	0.000	0.000	0.000	0.000
150	C	337	LEU	0	0.032	0.025	15.034	-0.993	-0.993	0.000	0.000	0.000	0.000
151	C	338	VAL	0	-0.044	-0.034	11.080	1.006	1.006	0.000	0.000	0.000	0.000
152	C	339	PHE	0	0.036	0.023	10.560	-2.017	-2.017	0.000	0.000	0.000	0.000
153	C	340	ARG	1	0.852	0.913	4.620	36.654	36.732	-0.001	-0.005	-0.072	0.000
154	C	341	VAL	0	0.019	0.021	6.594	-2.673	-2.673	0.000	0.000	0.000	0.000
155	C	342	ASN	0	-0.036	-0.031	2.970	0.789	1.722	0.150	-0.443	-0.640	-0.003
156	C	343	ILE	0	0.042	0.033	4.745	-0.779	-0.696	-0.001	-0.005	-0.077	0.000
157	C	344	MET	0	0.034	0.017	7.158	-0.890	-0.890	0.000	0.000	0.000	0.000
158	C	345	ARG	1	0.765	0.841	8.677	18.124	18.124	0.000	0.000	0.000	0.000
159	C	346	LYS	1	0.909	0.949	12.440	15.489	15.489	0.000	0.000	0.000	0.000
160	C	347	ASP	-1	-0.746	-0.853	15.132	-16.334	-16.334	0.000	0.000	0.000	0.000
161	C	348	GLY	0	0.043	0.020	12.123	-0.643	-0.643	0.000	0.000	0.000	0.000
162	C	349	SER	0	-0.091	-0.045	10.798	-1.715	-1.715	0.000	0.000	0.000	0.000
163	C	350	THR	0	-0.001	-0.024	6.203	-1.339	-1.339	0.000	0.000	0.000	0.000
164	C	351	LEU	0	-0.081	-0.005	8.903	0.061	0.061	0.000	0.000	0.000	0.000
165	C	352	THR	0	-0.030	-0.034	6.889	-1.023	-1.023	0.000	0.000	0.000	0.000
166	C	353	LEU	0	-0.023	0.013	9.249	1.045	1.045	0.000	0.000	0.000	0.000
167	C	354	GLN	0	0.033	-0.012	9.938	-3.342	-3.342	0.000	0.000	0.000	0.000
168	C	355	THR	0	-0.034	-0.011	11.677	1.483	1.483	0.000	0.000	0.000	0.000
169	C	356	PRO	0	-0.012	-0.002	14.363	-0.690	-0.690	0.000	0.000	0.000	0.000
170	C	357	SER	0	0.037	0.015	16.118	0.524	0.524	0.000	0.000	0.000	0.000
171	C	358	SER	0	-0.050	-0.033	18.881	0.400	0.400	0.000	0.000	0.000	0.000
172	C	359	PRO	0	-0.030	-0.023	21.523	-0.485	-0.485	0.000	0.000	0.000	0.000
173	C	360	ILE	0	-0.007	0.019	19.999	0.384	0.384	0.000	0.000	0.000	0.000
174	C	361	LEU	0	-0.039	-0.029	23.638	-0.283	-0.283	0.000	0.000	0.000	0.000
175	C	362	CYS	0	0.000	-0.015	22.186	-0.198	-0.198	0.000	0.000	0.000	0.000
176	C	363	THR	0	0.012	0.019	24.785	-0.109	-0.109	0.000	0.000	0.000	0.000
177	C	364	GLN	0	0.012	-0.002	28.054	-0.308	-0.308	0.000	0.000	0.000	0.000
178	C	365	PRO	0	0.012	-0.006	29.670	0.215	0.215	0.000	0.000	0.000	0.000
179	C	366	ALA	0	-0.002	-0.003	32.732	0.081	0.081	0.000	0.000	0.000	0.000
180	C	367	GLY	0	0.008	0.030	36.478	0.101	0.101	0.000	0.000	0.000	0.000
181	C	368	VAL	0	0.009	-0.007	37.993	0.089	0.089	0.000	0.000	0.000	0.000
182	C	369	PRO	0	-0.021	0.008	41.041	-0.005	-0.005	0.000	0.000	0.000	0.000
183	C	370	GLU	-1	-0.752	-0.870	44.456	-7.001	-7.001	0.000	0.000	0.000	0.000
184	C	371	ILE	0	0.008	0.012	47.137	0.030	0.030	0.000	0.000	0.000	0.000
185	C	372	LEU	0	-0.016	-0.004	48.470	0.032	0.032	0.000	0.000	0.000	0.000
186	C	373	LYS	1	0.922	0.951	52.047	5.574	5.574	0.000	0.000	0.000	0.000
187	C	374	LYS	1	0.838	0.927	55.672	5.413	5.413	0.000	0.000	0.000	0.000
188	C	375	SER	0	-0.024	-0.011	58.127	0.025	0.025	0.000	0.000	0.000	0.000
189	C	376	LEU	0	0.033	0.038	61.497	0.075	0.075	0.000	0.000	0.000	0.000
190	C	377	HIS	0	0.008	-0.006	60.426	-0.123	-0.123	0.000	0.000	0.000	0.000
191	C	378	SER	0	-0.049	-0.021	63.689	0.033	0.033	0.000	0.000	0.000	0.000
192	C	379	CYS	0	-0.034	-0.005	66.505	0.000	0.000	0.000	0.000	0.000	0.000
193	C	380	SER	0	0.073	0.050	68.311	0.001	0.001	0.000	0.000	0.000	0.000
194	C	381	VAL	0	0.000	-0.003	69.014	-0.076	-0.076	0.000	0.000	0.000	0.000
195	C	382	LYS	1	0.830	0.899	68.683	4.311	4.311	0.000	0.000	0.000	0.000
196	C	383	GLY	0	-0.022	-0.016	66.612	-0.054	-0.054	0.000	0.000	0.000	0.000
197	C	384	GLU	-1	-0.893	-0.967	65.381	-4.902	-4.902	0.000	0.000	0.000	0.000
198	C	385	GLU	-1	-0.888	-0.920	66.329	-4.705	-4.705	0.000	0.000	0.000	0.000
199	C	386	GLU	-1	-0.906	-0.959	62.067	-5.174	-5.174	0.000	0.000	0.000	0.000
200	C	387	VAL	0	-0.043	-0.030	59.259	0.037	0.037	0.000	0.000	0.000	0.000
201	C	388	PHE	0	-0.017	-0.007	58.044	-0.136	-0.136	0.000	0.000	0.000	0.000
202	C	389	LEU	0	-0.014	-0.008	53.739	0.006	0.006	0.000	0.000	0.000	0.000
203	C	390	ILE	0	0.004	0.002	52.254	-0.085	-0.085	0.000	0.000	0.000	0.000
204	C	391	GLY	0	0.016	-0.022	49.590	0.049	0.049	0.000	0.000	0.000	0.000
205	C	392	LYS	1	0.760	0.871	43.062	7.083	7.083	0.000	0.000	0.000	0.000
206	C	393	ASN	0	-0.025	-0.020	40.992	-0.032	-0.032	0.000	0.000	0.000	0.000
207	C	394	PHE	0	0.003	0.012	43.414	-0.076	-0.076	0.000	0.000	0.000	0.000
208	C	395	LEU	0	-0.025	-0.028	39.959	-0.027	-0.027	0.000	0.000	0.000	0.000
209	C	396	LYS	1	0.950	0.970	42.576	7.045	7.045	0.000	0.000	0.000	0.000
210	C	397	GLY	0	0.006	0.003	43.242	0.123	0.123	0.000	0.000	0.000	0.000
211	C	398	THR	0	-0.060	-0.043	44.782	0.037	0.037	0.000	0.000	0.000	0.000
212	C	399	LYS	1	0.817	0.893	46.873	6.436	6.436	0.000	0.000	0.000	0.000
213	C	400	VAL	0	0.044	0.029	50.073	-0.091	-0.091	0.000	0.000	0.000	0.000
214	C	401	ILE	0	-0.051	-0.017	51.352	0.081	0.081	0.000	0.000	0.000	0.000
215	C	402	PHE	0	0.077	0.030	54.237	-0.035	-0.035	0.000	0.000	0.000	0.000
216	C	403	GLN	0	-0.035	-0.040	53.116	-0.050	-0.050	0.000	0.000	0.000	0.000
217	C	404	GLU	-1	-0.756	-0.821	57.847	-4.986	-4.986	0.000	0.000	0.000	0.000
218	C	405	ASN	0	0.010	-0.005	58.085	-0.049	-0.049	0.000	0.000	0.000	0.000
219	C	406	VAL	0	0.006	0.012	52.094	-0.084	-0.084	0.000	0.000	0.000	0.000
220	C	407	SER	0	0.013	0.015	53.805	-0.075	-0.075	0.000	0.000	0.000	0.000
221	C	408	ASP	-1	-0.860	-0.943	49.145	-6.432	-6.432	0.000	0.000	0.000	0.000
222	C	409	GLU	-1	-0.901	-0.937	51.242	-6.143	-6.143	0.000	0.000	0.000	0.000
223	C	410	ASN	0	-0.031	-0.027	53.639	0.026	0.026	0.000	0.000	0.000	0.000
224	C	411	SER	0	-0.022	-0.010	56.577	0.034	0.034	0.000	0.000	0.000	0.000
225	C	412	TRP	0	0.026	0.019	59.037	0.027	0.027	0.000	0.000	0.000	0.000
226	C	413	LYS	1	0.884	0.924	51.808	6.006	6.006	0.000	0.000	0.000	0.000
227	C	414	SER	0	0.032	0.015	56.969	0.075	0.075	0.000	0.000	0.000	0.000
228	C	415	GLU	-1	-0.833	-0.894	52.092	-6.207	-6.207	0.000	0.000	0.000	0.000
229	C	416	ALA	0	-0.024	0.005	55.745	0.089	0.089	0.000	0.000	0.000	0.000
230	C	417	GLU	-1	-0.868	-0.933	55.946	-5.435	-5.435	0.000	0.000	0.000	0.000
231	C	418	ILE	0	-0.052	-0.038	51.539	0.002	0.002	0.000	0.000	0.000	0.000
232	C	419	ASP	-1	-0.816	-0.899	55.623	-5.608	-5.608	0.000	0.000	0.000	0.000
233	C	420	MET	0	-0.061	-0.054	50.164	-0.155	-0.155	0.000	0.000	0.000	0.000
234	C	421	GLU	-1	-0.983	-0.978	53.412	-5.601	-5.601	0.000	0.000	0.000	0.000
235	C	422	LEU	0	0.002	0.000	54.570	-0.004	-0.004	0.000	0.000	0.000	0.000
236	C	423	PHE	0	-0.057	-0.016	46.657	-0.088	-0.088	0.000	0.000	0.000	0.000
237	C	424	HIS	0	0.033	0.014	47.293	-0.124	-0.124	0.000	0.000	0.000	0.000
238	C	425	GLN	0	-0.049	-0.006	40.782	-0.026	-0.026	0.000	0.000	0.000	0.000
239	C	426	ASN	0	-0.024	-0.040	45.330	-0.125	-0.125	0.000	0.000	0.000	0.000
240	C	427	HIS	0	0.006	0.010	48.212	0.075	0.075	0.000	0.000	0.000	0.000
241	C	428	LEU	0	-0.036	-0.021	50.040	-0.073	-0.073	0.000	0.000	0.000	0.000
242	C	429	ILE	0	0.073	0.048	53.596	0.039	0.039	0.000	0.000	0.000	0.000
243	C	430	VAL	0	0.021	0.009	55.192	-0.044	-0.044	0.000	0.000	0.000	0.000
244	C	431	LYS	1	0.878	0.948	58.055	5.183	5.183	0.000	0.000	0.000	0.000
245	C	432	VAL	0	-0.056	-0.027	60.688	-0.072	-0.072	0.000	0.000	0.000	0.000
246	C	433	PRO	0	0.015	0.022	59.627	0.071	0.071	0.000	0.000	0.000	0.000
247	C	434	PRO	0	0.050	0.048	62.629	0.012	0.012	0.000	0.000	0.000	0.000
248	C	435	TYR	0	-0.074	-0.081	64.417	-0.037	-0.037	0.000	0.000	0.000	0.000
249	C	436	HIS	1	0.823	0.898	63.829	4.939	4.939	0.000	0.000	0.000	0.000
250	C	437	ASP	-1	-0.912	-0.961	66.597	-4.441	-4.441	0.000	0.000	0.000	0.000
251	C	438	GLN	0	0.006	-0.019	69.977	-0.034	-0.034	0.000	0.000	0.000	0.000
252	C	439	HIS	0	-0.050	-0.015	72.356	0.075	0.075	0.000	0.000	0.000	0.000
253	C	440	ILE	0	0.019	0.038	69.933	0.037	0.037	0.000	0.000	0.000	0.000
254	C	441	THR	0	-0.018	-0.022	73.611	0.039	0.039	0.000	0.000	0.000	0.000
255	C	442	LEU	0	-0.026	-0.027	73.478	0.036	0.036	0.000	0.000	0.000	0.000
256	C	443	PRO	0	0.016	-0.004	70.948	-0.041	-0.041	0.000	0.000	0.000	0.000
257	C	444	VAL	0	0.006	0.030	65.432	-0.011	-0.011	0.000	0.000	0.000	0.000
258	C	445	SER	0	-0.026	-0.009	62.924	-0.028	-0.028	0.000	0.000	0.000	0.000
259	C	446	VAL	0	-0.038	-0.019	61.143	-0.026	-0.026	0.000	0.000	0.000	0.000
260	C	447	GLY	0	-0.002	-0.001	57.389	-0.006	-0.006	0.000	0.000	0.000	0.000
261	C	448	ILE	0	-0.027	-0.006	54.803	-0.013	-0.013	0.000	0.000	0.000	0.000
262	C	449	TYR	0	-0.051	-0.034	49.475	-0.136	-0.136	0.000	0.000	0.000	0.000
263	C	450	VAL	0	0.045	0.017	47.778	0.042	0.042	0.000	0.000	0.000	0.000
264	C	451	VAL	0	0.012	0.011	46.162	-0.162	-0.162	0.000	0.000	0.000	0.000
265	C	452	THR	0	0.063	0.031	41.391	0.034	0.034	0.000	0.000	0.000	0.000
266	C	453	ASN	0	-0.034	-0.012	38.692	0.019	0.019	0.000	0.000	0.000	0.000
267	C	454	ALA	0	-0.041	-0.029	37.697	-0.176	-0.176	0.000	0.000	0.000	0.000
268	C	455	GLY	0	-0.009	-0.012	39.050	-0.156	-0.156	0.000	0.000	0.000	0.000
269	C	456	ARG	1	0.897	0.949	41.734	6.862	6.862	0.000	0.000	0.000	0.000
270	C	457	SER	0	0.008	0.019	45.132	-0.064	-0.064	0.000	0.000	0.000	0.000
271	C	458	HIS	0	-0.051	-0.029	44.488	0.050	0.050	0.000	0.000	0.000	0.000
272	C	459	ASP	-1	-0.901	-0.935	47.261	-6.506	-6.506	0.000	0.000	0.000	0.000
273	C	460	VAL	0	0.008	0.006	50.069	0.013	0.013	0.000	0.000	0.000	0.000
274	C	461	GLN	0	0.010	0.011	53.338	0.194	0.194	0.000	0.000	0.000	0.000
275	C	462	PRO	0	0.021	0.006	56.228	0.019	0.019	0.000	0.000	0.000	0.000
276	C	463	PHE	0	0.017	-0.010	59.869	-0.007	-0.007	0.000	0.000	0.000	0.000
277	C	464	THR	0	-0.017	-0.002	62.348	0.022	0.022	0.000	0.000	0.000	0.000
278	C	465	TYR	0	0.016	-0.006	63.148	-0.008	-0.008	0.000	0.000	0.000	0.000
279	C	466	THR	0	-0.015	-0.027	67.755	0.056	0.056	0.000	0.000	0.000	0.000
280	C	467	PRO	0	0.018	-0.007	71.517	-0.016	-0.016	0.000	0.000	0.000	0.000
281	C	468	ASP	-1	-0.809	-0.861	74.455	-4.305	-4.305	0.000	0.000	0.000	0.000

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