FMO DATABASE

FMODB ID: 4JYMN

Calculation Name: 3LPM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LPM

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2774323.776778
FMO2-HF: Nuclear repulsion	2686936.194714
FMO2-HF: Total energy	-87387.582064
FMO2-MP2: Total energy	-87645.001233

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:5:LYS)

Summations of interaction energy for fragment #1(A:5: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.
-14.922	-13.148	-0.014	-0.761	-1	0.002

Interaction energy analysis for fragmet #1(A:5:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.996 / q_NPA : 0.990

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	7	LYS	1	0.868	0.923	3.881	30.451	32.019	-0.013	-0.752	-0.805	0.002
4	A	8	LEU	0	0.057	0.049	6.346	0.095	0.095	0.000	0.000	0.000	0.000
5	A	9	ILE	0	-0.054	-0.033	9.682	0.290	0.290	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.024	0.008	12.197	0.980	0.980	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.773	-0.869	15.113	-14.489	-14.489	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.745	-0.822	12.673	-22.270	-22.270	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.832	0.891	13.675	14.993	14.993	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.004	0.000	8.441	-0.362	-0.362	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.732	-0.811	12.432	-15.219	-15.219	0.000	0.000	0.000	0.000
12	A	16	TYR	0	-0.029	-0.027	14.001	-1.866	-1.866	0.000	0.000	0.000	0.000
13	A	17	LEU	0	-0.030	0.003	15.888	0.747	0.747	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.033	0.008	17.951	-0.443	-0.443	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.008	0.019	20.036	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.895	-0.969	18.356	-14.513	-14.513	0.000	0.000	0.000	0.000
17	A	21	ASN	0	-0.073	-0.041	16.564	-0.948	-0.948	0.000	0.000	0.000	0.000
18	A	22	LEU	0	0.014	0.034	13.171	-1.317	-1.317	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.800	0.868	10.502	21.879	21.879	0.000	0.000	0.000	0.000
20	A	24	ILE	0	0.003	0.017	12.662	-0.772	-0.772	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.027	-0.007	8.624	0.573	0.573	0.000	0.000	0.000	0.000
22	A	26	GLN	0	-0.017	-0.015	12.887	0.833	0.833	0.000	0.000	0.000	0.000
23	A	27	SER	0	-0.019	-0.049	16.407	-0.312	-0.312	0.000	0.000	0.000	0.000
24	A	28	PRO	0	-0.025	-0.005	18.982	0.319	0.319	0.000	0.000	0.000	0.000
25	A	29	SER	0	-0.025	-0.012	21.730	0.600	0.600	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.052	-0.012	20.345	0.303	0.303	0.000	0.000	0.000	0.000
27	A	31	PHE	0	0.035	0.004	19.559	0.246	0.246	0.000	0.000	0.000	0.000
28	A	32	SER	0	0.015	-0.011	19.744	-0.896	-0.896	0.000	0.000	0.000	0.000
29	A	33	PHE	0	0.012	0.024	18.918	0.607	0.607	0.000	0.000	0.000	0.000
30	A	34	SER	0	0.031	0.011	22.635	0.221	0.221	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.055	0.007	26.054	-0.204	-0.204	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.795	-0.858	28.342	-9.834	-9.834	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.047	0.027	24.292	0.066	0.066	0.000	0.000	0.000	0.000
34	A	38	VAL	0	0.019	0.011	23.552	-0.171	-0.171	0.000	0.000	0.000	0.000
35	A	39	LEU	0	-0.009	-0.002	25.752	0.123	0.123	0.000	0.000	0.000	0.000
36	A	40	LEU	0	0.011	0.004	27.724	0.172	0.172	0.000	0.000	0.000	0.000
37	A	41	ALA	0	0.024	0.022	24.214	0.091	0.091	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.800	0.892	26.178	10.711	10.711	0.000	0.000	0.000	0.000
39	A	43	PHE	0	-0.030	-0.006	28.387	0.283	0.283	0.000	0.000	0.000	0.000
40	A	44	SER	0	0.004	-0.003	27.750	0.360	0.360	0.000	0.000	0.000	0.000
41	A	45	TYR	0	-0.046	-0.014	29.150	-0.205	-0.205	0.000	0.000	0.000	0.000
42	A	46	LEU	0	0.015	0.001	25.062	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.020	-0.004	27.201	0.391	0.391	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.017	0.000	28.499	-0.310	-0.310	0.000	0.000	0.000	0.000
45	A	49	ARG	1	0.957	0.964	27.475	9.758	9.758	0.000	0.000	0.000	0.000
46	A	50	LYS	1	0.936	0.978	24.794	11.864	11.864	0.000	0.000	0.000	0.000
47	A	51	GLY	0	0.066	0.036	26.056	0.044	0.044	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.907	0.943	24.323	11.802	11.802	0.000	0.000	0.000	0.000
49	A	53	ILE	0	0.030	0.014	23.273	0.646	0.646	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.016	0.010	23.332	-0.480	-0.480	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.758	-0.870	22.225	-13.139	-13.139	0.000	0.000	0.000	0.000
52	A	56	LEU	0	-0.005	-0.014	23.579	-0.347	-0.347	0.000	0.000	0.000	0.000
53	A	57	CYS	0	-0.092	-0.051	25.116	0.461	0.461	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.004	-0.019	19.963	-0.317	-0.317	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.031	0.029	20.173	-0.410	-0.410	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.054	-0.051	15.867	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.038	0.009	15.539	-1.277	-1.277	0.000	0.000	0.000	0.000
58	A	62	ILE	0	-0.012	-0.003	17.004	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.022	0.010	18.692	0.033	0.033	0.000	0.000	0.000	0.000
60	A	64	PRO	0	0.008	-0.015	17.414	0.131	0.131	0.000	0.000	0.000	0.000
61	A	65	LEU	0	0.019	0.024	12.963	-0.149	-0.149	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.027	0.024	16.994	0.233	0.233	0.000	0.000	0.000	0.000
63	A	67	LEU	0	-0.075	-0.034	20.432	0.800	0.800	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.034	-0.026	17.071	0.130	0.130	0.000	0.000	0.000	0.000
65	A	69	THR	0	0.018	0.012	17.348	0.412	0.412	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.846	0.920	19.702	12.839	12.839	0.000	0.000	0.000	0.000
67	A	71	THR	0	-0.039	-0.017	22.250	0.641	0.641	0.000	0.000	0.000	0.000
68	A	72	LYS	1	0.952	0.971	20.991	13.704	13.704	0.000	0.000	0.000	0.000
69	A	73	ALA	0	-0.046	-0.010	22.135	-0.052	-0.052	0.000	0.000	0.000	0.000
70	A	74	LYS	1	0.846	0.929	16.896	17.178	17.178	0.000	0.000	0.000	0.000
71	A	75	ILE	0	-0.014	-0.013	18.798	1.021	1.021	0.000	0.000	0.000	0.000
72	A	76	VAL	0	0.014	0.020	18.559	-0.801	-0.801	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.051	0.013	19.139	0.589	0.589	0.000	0.000	0.000	0.000
74	A	78	VAL	0	-0.062	-0.026	19.421	-0.576	-0.576	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.818	-0.904	19.842	-13.297	-13.297	0.000	0.000	0.000	0.000
76	A	80	ILE	0	-0.012	-0.002	20.924	-0.468	-0.468	0.000	0.000	0.000	0.000
77	A	81	GLN	0	-0.068	-0.043	22.332	0.252	0.252	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.796	-0.904	18.170	-16.788	-16.788	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.847	0.932	15.399	17.472	17.472	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.018	-0.008	16.474	-1.019	-1.019	0.000	0.000	0.000	0.000
81	A	85	ALA	0	0.068	0.030	16.436	-0.936	-0.936	0.000	0.000	0.000	0.000
82	A	86	ASP	-1	-0.796	-0.878	12.133	-26.475	-26.475	0.000	0.000	0.000	0.000
83	A	87	MET	0	-0.063	-0.019	11.943	-1.969	-1.969	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.019	0.036	12.176	-1.502	-1.502	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.846	0.915	10.559	19.432	19.432	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.719	0.799	7.589	23.208	23.208	0.000	0.000	0.000	0.000
87	A	91	SER	0	0.002	-0.007	7.284	-3.498	-3.498	0.000	0.000	0.000	0.000
88	A	92	VAL	0	-0.029	-0.004	9.156	-1.131	-1.131	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.026	0.015	4.932	-0.371	-0.371	0.000	0.000	0.000	0.000
90	A	94	TYR	0	-0.069	-0.032	4.757	-5.639	-5.433	-0.001	-0.009	-0.195	0.000
91	A	95	ASN	0	-0.055	-0.062	5.784	1.037	1.037	0.000	0.000	0.000	0.000
92	A	96	GLN	0	-0.049	-0.004	5.686	2.838	2.838	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.020	0.011	8.115	3.179	3.179	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.856	-0.950	6.041	-39.784	-39.784	0.000	0.000	0.000	0.000
95	A	99	ASP	-1	-0.913	-0.948	10.650	-18.776	-18.776	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.112	-0.057	13.322	1.393	1.393	0.000	0.000	0.000	0.000
97	A	101	ILE	0	-0.008	-0.007	13.867	1.599	1.599	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.916	-0.954	13.967	-17.835	-17.835	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.027	-0.011	14.257	1.167	1.167	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.038	-0.028	16.351	-0.383	-0.383	0.000	0.000	0.000	0.000
101	A	105	GLU	-1	-0.812	-0.898	17.142	-17.820	-17.820	0.000	0.000	0.000	0.000
102	A	106	TYR	0	-0.073	-0.081	20.905	0.359	0.359	0.000	0.000	0.000	0.000
103	A	107	ASP	-1	-0.788	-0.882	24.582	-10.276	-10.276	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.070	0.028	27.512	0.209	0.209	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.805	0.887	28.726	10.067	10.067	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.847	0.912	30.625	10.637	10.637	0.000	0.000	0.000	0.000
107	A	111	ILE	0	0.058	0.041	24.414	-0.116	-0.116	0.000	0.000	0.000	0.000
108	A	112	THR	0	0.010	-0.004	27.987	-0.192	-0.192	0.000	0.000	0.000	0.000
109	A	113	ASP	-1	-0.853	-0.889	28.843	-10.151	-10.151	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.027	-0.008	23.181	-0.207	-0.207	0.000	0.000	0.000	0.000
111	A	115	ILE	0	-0.030	-0.004	24.226	-0.333	-0.333	0.000	0.000	0.000	0.000
112	A	116	PRO	0	-0.020	-0.015	27.405	0.440	0.440	0.000	0.000	0.000	0.000
113	A	117	LYS	1	0.937	0.965	30.774	8.264	8.264	0.000	0.000	0.000	0.000
114	A	118	GLU	-1	-0.840	-0.912	33.395	-8.159	-8.159	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.900	0.951	30.163	9.771	9.771	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.002	0.016	28.452	-0.184	-0.184	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.841	-0.920	28.686	-10.258	-10.258	0.000	0.000	0.000	0.000
118	A	122	ILE	0	-0.013	-0.005	27.748	0.366	0.366	0.000	0.000	0.000	0.000
119	A	123	VAL	0	-0.009	0.013	27.864	-0.319	-0.319	0.000	0.000	0.000	0.000
120	A	124	THR	0	-0.001	-0.002	26.005	0.245	0.245	0.000	0.000	0.000	0.000
121	A	125	CYS	0	0.000	0.007	27.511	-0.307	-0.307	0.000	0.000	0.000	0.000
122	A	126	ASN	0	0.078	0.017	26.468	0.496	0.496	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.011	0.009	27.602	-0.343	-0.343	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.005	0.020	26.771	0.249	0.249	0.000	0.000	0.000	0.000
125	A	152	MET	0	0.057	0.019	38.983	0.094	0.094	0.000	0.000	0.000	0.000
126	A	153	CYS	0	0.046	0.011	39.181	-0.143	-0.143	0.000	0.000	0.000	0.000
127	A	154	THR	0	0.061	0.028	34.060	-0.108	-0.108	0.000	0.000	0.000	0.000
128	A	155	LEU	0	-0.009	0.013	35.098	-0.268	-0.268	0.000	0.000	0.000	0.000
129	A	156	GLU	-1	-0.729	-0.833	36.587	-7.638	-7.638	0.000	0.000	0.000	0.000
130	A	157	ASP	-1	-0.829	-0.905	34.756	-8.792	-8.792	0.000	0.000	0.000	0.000
131	A	158	THR	0	-0.018	-0.024	31.214	-0.172	-0.172	0.000	0.000	0.000	0.000
132	A	159	ILE	0	0.003	0.010	33.321	-0.171	-0.171	0.000	0.000	0.000	0.000
133	A	160	ARG	1	0.844	0.921	35.532	8.760	8.760	0.000	0.000	0.000	0.000
134	A	161	VAL	0	-0.013	0.001	30.408	0.025	0.025	0.000	0.000	0.000	0.000
135	A	162	ALA	0	0.045	0.020	31.800	-0.128	-0.128	0.000	0.000	0.000	0.000
136	A	163	ALA	0	0.028	0.013	32.813	-0.049	-0.049	0.000	0.000	0.000	0.000
137	A	164	SER	0	-0.095	-0.043	33.567	0.039	0.039	0.000	0.000	0.000	0.000
138	A	165	LEU	0	0.077	0.037	28.355	-0.044	-0.044	0.000	0.000	0.000	0.000
139	A	166	LEU	0	-0.052	0.001	31.329	-0.124	-0.124	0.000	0.000	0.000	0.000
140	A	167	LYS	1	0.828	0.926	31.039	10.361	10.361	0.000	0.000	0.000	0.000
141	A	168	GLN	0	-0.019	-0.037	35.116	0.092	0.092	0.000	0.000	0.000	0.000
142	A	169	GLY	0	-0.023	-0.014	37.534	-0.086	-0.086	0.000	0.000	0.000	0.000
143	A	170	GLY	0	-0.009	0.001	34.082	-0.106	-0.106	0.000	0.000	0.000	0.000
144	A	171	LYS	1	0.786	0.877	32.704	9.598	9.598	0.000	0.000	0.000	0.000
145	A	172	ALA	0	0.049	0.027	31.987	-0.388	-0.388	0.000	0.000	0.000	0.000
146	A	173	ASN	0	-0.033	-0.027	30.182	0.428	0.428	0.000	0.000	0.000	0.000
147	A	174	PHE	0	0.019	-0.009	30.953	-0.331	-0.331	0.000	0.000	0.000	0.000
148	A	175	VAL	0	0.015	0.023	30.247	0.204	0.204	0.000	0.000	0.000	0.000
149	A	176	HIS	0	-0.004	-0.011	32.760	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	177	ARG	1	0.877	0.914	33.315	9.093	9.093	0.000	0.000	0.000	0.000
151	A	178	PRO	0	-0.022	-0.024	38.271	0.069	0.069	0.000	0.000	0.000	0.000
152	A	179	GLU	-1	-0.825	-0.914	41.355	-7.659	-7.659	0.000	0.000	0.000	0.000
153	A	180	ARG	1	0.793	0.877	40.466	7.666	7.666	0.000	0.000	0.000	0.000
154	A	181	LEU	0	-0.003	0.002	40.489	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	182	LEU	0	0.019	0.003	42.559	-0.028	-0.028	0.000	0.000	0.000	0.000
156	A	183	ASP	-1	-0.742	-0.858	43.518	-7.099	-7.099	0.000	0.000	0.000	0.000
157	A	184	ILE	0	-0.042	-0.015	38.199	-0.085	-0.085	0.000	0.000	0.000	0.000
158	A	185	ILE	0	-0.009	-0.003	41.554	-0.091	-0.091	0.000	0.000	0.000	0.000
159	A	186	ASP	-1	-0.882	-0.937	43.566	-6.700	-6.700	0.000	0.000	0.000	0.000
160	A	187	ILE	0	-0.056	-0.034	40.392	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	188	MET	0	-0.049	-0.030	38.403	-0.118	-0.118	0.000	0.000	0.000	0.000
162	A	189	ARG	1	0.840	0.890	41.138	6.841	6.841	0.000	0.000	0.000	0.000
163	A	190	LYS	1	0.810	0.907	43.716	7.326	7.326	0.000	0.000	0.000	0.000
164	A	191	TYR	0	-0.072	-0.056	39.756	0.002	0.002	0.000	0.000	0.000	0.000
165	A	192	ARG	1	0.787	0.856	40.320	7.566	7.566	0.000	0.000	0.000	0.000
166	A	193	LEU	0	-0.006	0.002	36.356	-0.132	-0.132	0.000	0.000	0.000	0.000
167	A	194	GLU	-1	-0.746	-0.837	40.511	-6.903	-6.903	0.000	0.000	0.000	0.000
168	A	195	PRO	0	0.010	0.000	40.733	-0.196	-0.196	0.000	0.000	0.000	0.000
169	A	196	LYS	1	0.752	0.858	40.081	7.430	7.430	0.000	0.000	0.000	0.000
170	A	197	ARG	1	0.772	0.884	33.714	9.254	9.254	0.000	0.000	0.000	0.000
171	A	198	ILE	0	0.023	0.018	38.990	-0.116	-0.116	0.000	0.000	0.000	0.000
172	A	199	GLN	0	-0.016	-0.012	35.414	-0.065	-0.065	0.000	0.000	0.000	0.000
173	A	200	PHE	0	0.033	0.025	37.669	-0.162	-0.162	0.000	0.000	0.000	0.000
174	A	201	VAL	0	0.006	0.005	34.470	-0.069	-0.069	0.000	0.000	0.000	0.000
175	A	202	HIS	0	0.012	-0.008	37.722	0.034	0.034	0.000	0.000	0.000	0.000
176	A	203	PRO	0	0.008	0.011	37.538	-0.131	-0.131	0.000	0.000	0.000	0.000
177	A	204	ARG	1	0.938	0.951	38.404	7.551	7.551	0.000	0.000	0.000	0.000
178	A	205	SER	0	-0.007	-0.010	41.188	0.010	0.010	0.000	0.000	0.000	0.000
179	A	206	ASP	-1	-0.818	-0.889	43.986	-6.856	-6.856	0.000	0.000	0.000	0.000
180	A	207	ARG	1	0.836	0.912	42.941	7.116	7.116	0.000	0.000	0.000	0.000
181	A	208	GLU	-1	-0.907	-0.939	44.122	-6.939	-6.939	0.000	0.000	0.000	0.000
182	A	209	ALA	0	-0.039	-0.019	40.677	-0.159	-0.159	0.000	0.000	0.000	0.000
183	A	210	ASN	0	0.043	0.012	35.355	0.164	0.164	0.000	0.000	0.000	0.000
184	A	211	THR	0	-0.064	-0.049	33.219	-0.073	-0.073	0.000	0.000	0.000	0.000
185	A	212	VAL	0	-0.025	-0.006	36.516	0.216	0.216	0.000	0.000	0.000	0.000
186	A	213	LEU	0	-0.001	0.018	32.084	-0.238	-0.238	0.000	0.000	0.000	0.000
187	A	214	VAL	0	0.012	-0.003	34.930	0.326	0.326	0.000	0.000	0.000	0.000
188	A	215	GLU	-1	-0.746	-0.861	34.449	-9.414	-9.414	0.000	0.000	0.000	0.000
189	A	216	GLY	0	0.030	0.010	36.430	0.343	0.343	0.000	0.000	0.000	0.000
190	A	217	ILE	0	-0.061	-0.014	36.782	-0.240	-0.240	0.000	0.000	0.000	0.000
191	A	218	LYS	1	0.788	0.881	36.871	8.827	8.827	0.000	0.000	0.000	0.000
192	A	219	ASP	-1	-0.765	-0.856	38.927	-7.676	-7.676	0.000	0.000	0.000	0.000
193	A	220	GLY	0	-0.007	0.008	42.001	0.154	0.154	0.000	0.000	0.000	0.000
194	A	221	LYS	1	0.886	0.930	43.161	7.127	7.127	0.000	0.000	0.000	0.000
195	A	222	PRO	0	0.098	0.045	45.881	-0.122	-0.122	0.000	0.000	0.000	0.000
196	A	223	GLY	0	0.002	0.010	47.398	0.036	0.036	0.000	0.000	0.000	0.000
197	A	224	VAL	0	0.007	0.016	42.943	-0.147	-0.147	0.000	0.000	0.000	0.000
198	A	225	LYS	1	0.928	0.960	42.245	7.321	7.321	0.000	0.000	0.000	0.000
199	A	226	TYR	0	0.049	0.009	42.036	-0.228	-0.228	0.000	0.000	0.000	0.000
200	A	227	VAL	0	-0.034	-0.015	37.494	0.105	0.105	0.000	0.000	0.000	0.000
201	A	228	PRO	0	0.028	0.002	40.422	0.033	0.033	0.000	0.000	0.000	0.000
202	A	229	PRO	0	0.023	0.028	39.396	-0.240	-0.240	0.000	0.000	0.000	0.000
203	A	230	VAL	0	-0.011	-0.007	34.050	0.005	0.005	0.000	0.000	0.000	0.000
204	A	231	ILE	0	0.023	0.016	37.451	0.035	0.035	0.000	0.000	0.000	0.000
205	A	232	VAL	0	-0.014	0.000	32.888	-0.146	-0.146	0.000	0.000	0.000	0.000
206	A	233	TYR	0	-0.031	-0.013	31.654	-0.258	-0.258	0.000	0.000	0.000	0.000
207	A	234	ASP	-1	-0.784	-0.896	36.818	-7.866	-7.866	0.000	0.000	0.000	0.000
208	A	235	GLU	-1	-0.939	-0.987	39.551	-6.928	-6.928	0.000	0.000	0.000	0.000
209	A	236	LEU	0	-0.015	0.012	39.815	0.095	0.095	0.000	0.000	0.000	0.000
210	A	237	GLY	0	-0.106	-0.062	38.076	0.045	0.045	0.000	0.000	0.000	0.000
211	A	238	GLU	-1	-0.800	-0.867	32.012	-9.798	-9.798	0.000	0.000	0.000	0.000
212	A	239	TYR	0	-0.035	-0.020	28.850	0.074	0.074	0.000	0.000	0.000	0.000
213	A	240	THR	0	0.022	-0.009	33.461	0.093	0.093	0.000	0.000	0.000	0.000
214	A	241	PRO	0	0.019	-0.003	33.826	-0.287	-0.287	0.000	0.000	0.000	0.000
215	A	242	VAL	0	0.026	0.015	33.118	-0.225	-0.225	0.000	0.000	0.000	0.000
216	A	243	ILE	0	0.006	0.005	29.866	-0.271	-0.271	0.000	0.000	0.000	0.000
217	A	244	LYS	1	0.821	0.896	29.243	8.983	8.983	0.000	0.000	0.000	0.000
218	A	245	GLU	-1	-0.830	-0.886	28.346	-10.784	-10.784	0.000	0.000	0.000	0.000
219	A	246	ILE	0	-0.019	-0.021	27.422	-0.399	-0.399	0.000	0.000	0.000	0.000
220	A	247	LEU	0	-0.028	-0.003	24.834	-0.462	-0.462	0.000	0.000	0.000	0.000
221	A	248	TYR	0	-0.046	-0.033	23.563	-0.363	-0.363	0.000	0.000	0.000	0.000
222	A	249	GLY	0	-0.014	0.012	24.558	-0.050	-0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:LYS)