FMO DATABASE

FMODB ID: 6N9NZ

Calculation Name: 1L1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZ41

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	228
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2716089.76998
FMO2-HF: Nuclear repulsion	2631257.366556
FMO2-HF: Total energy	-84832.403424
FMO2-MP2: Total energy	-85086.30339

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:24:ASP)

Summations of interaction energy for fragment #1(A:24:ASP)

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.
125.451	131.312	0.34	-3.034	-3.168	-0.015

Interaction energy analysis for fragmet #1(A:24:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.999 / q_NPA : -0.997

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	26	GLU	-1	-0.952	-0.979	2.734	36.936	42.508	0.339	-2.997	-2.915	-0.015
4	A	27	SER	0	-0.002	-0.003	4.314	-1.568	-1.279	0.001	-0.037	-0.253	0.000
5	A	28	PRO	0	0.003	-0.010	5.871	0.048	0.048	0.000	0.000	0.000	0.000
6	A	29	ILE	0	0.052	0.019	9.246	0.006	0.006	0.000	0.000	0.000	0.000
7	A	30	VAL	0	-0.004	0.004	5.866	-1.657	-1.657	0.000	0.000	0.000	0.000
8	A	31	ASN	0	0.033	0.021	6.312	1.697	1.697	0.000	0.000	0.000	0.000
9	A	32	VAL	0	-0.002	0.007	8.873	-1.249	-1.249	0.000	0.000	0.000	0.000
10	A	33	VAL	0	0.022	0.012	11.583	-1.270	-1.270	0.000	0.000	0.000	0.000
11	A	34	GLU	-1	-0.940	-0.966	7.960	29.385	29.385	0.000	0.000	0.000	0.000
12	A	35	ALA	0	-0.060	-0.025	11.186	-0.944	-0.944	0.000	0.000	0.000	0.000
13	A	36	CYS	0	-0.044	-0.034	13.667	-1.510	-1.510	0.000	0.000	0.000	0.000
14	A	37	ALA	0	0.037	0.017	15.079	-1.141	-1.141	0.000	0.000	0.000	0.000
15	A	38	PRO	0	-0.035	-0.026	15.572	-1.042	-1.042	0.000	0.000	0.000	0.000
16	A	39	ALA	0	-0.004	0.005	18.563	-0.703	-0.703	0.000	0.000	0.000	0.000
17	A	40	VAL	0	-0.042	-0.017	19.344	-0.827	-0.827	0.000	0.000	0.000	0.000
18	A	41	VAL	0	-0.026	0.005	22.076	0.209	0.209	0.000	0.000	0.000	0.000
19	A	42	LYS	1	0.879	0.955	25.045	-10.489	-10.489	0.000	0.000	0.000	0.000
20	A	43	ILE	0	-0.022	-0.032	27.372	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	44	ASP	-1	-0.870	-0.942	31.086	9.543	9.543	0.000	0.000	0.000	0.000
22	A	45	VAL	0	0.032	0.021	33.681	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	46	VAL	0	-0.001	0.003	37.403	-0.088	-0.088	0.000	0.000	0.000	0.000
24	A	47	LYS	1	0.945	0.984	40.074	-7.006	-7.006	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.035	-0.034	43.163	-0.098	-0.098	0.000	0.000	0.000	0.000
26	A	49	VAL	0	-0.044	-0.018	45.580	0.093	0.093	0.000	0.000	0.000	0.000
27	A	50	LYS	1	0.776	0.915	41.296	-7.324	-7.324	0.000	0.000	0.000	0.000
28	A	51	THR	0	-0.049	-0.046	43.811	0.053	0.053	0.000	0.000	0.000	0.000
29	A	52	SER	0	0.008	0.015	43.686	-0.161	-0.161	0.000	0.000	0.000	0.000
30	A	53	PHE	0	0.050	0.051	39.116	-0.089	-0.089	0.000	0.000	0.000	0.000
31	A	54	PHE	0	-0.079	-0.036	39.488	0.200	0.200	0.000	0.000	0.000	0.000
32	A	55	ASP	-1	-0.837	-0.928	39.380	7.534	7.534	0.000	0.000	0.000	0.000
33	A	56	PRO	0	0.012	-0.010	39.288	0.225	0.225	0.000	0.000	0.000	0.000
34	A	57	TYR	0	-0.007	0.021	34.027	0.017	0.017	0.000	0.000	0.000	0.000
35	A	58	PHE	0	0.026	-0.012	33.973	0.243	0.243	0.000	0.000	0.000	0.000
36	A	59	GLU	-1	-0.929	-0.960	34.752	8.056	8.056	0.000	0.000	0.000	0.000
37	A	60	GLN	0	0.040	0.010	36.435	0.193	0.193	0.000	0.000	0.000	0.000
38	A	61	PHE	0	-0.003	0.001	27.458	0.136	0.136	0.000	0.000	0.000	0.000
39	A	62	PHE	0	0.020	-0.007	28.893	0.234	0.234	0.000	0.000	0.000	0.000
40	A	63	LYS	1	0.873	0.947	32.286	-7.819	-7.819	0.000	0.000	0.000	0.000
41	A	64	LYS	1	0.895	0.952	32.421	-9.121	-9.121	0.000	0.000	0.000	0.000
42	A	65	TRP	0	-0.058	-0.035	28.230	0.100	0.100	0.000	0.000	0.000	0.000
43	A	66	PHE	0	0.018	0.019	24.890	0.365	0.365	0.000	0.000	0.000	0.000
44	A	67	GLY	0	-0.011	0.014	29.321	-0.275	-0.275	0.000	0.000	0.000	0.000
45	A	68	GLU	-1	-0.885	-0.962	25.301	11.581	11.581	0.000	0.000	0.000	0.000
46	A	69	LEU	0	-0.050	-0.030	29.300	-0.054	-0.054	0.000	0.000	0.000	0.000
47	A	70	PRO	0	-0.028	-0.017	32.312	-0.232	-0.232	0.000	0.000	0.000	0.000
48	A	71	PRO	0	0.010	0.000	35.044	-0.106	-0.106	0.000	0.000	0.000	0.000
49	A	72	GLY	0	-0.028	-0.012	38.367	-0.206	-0.206	0.000	0.000	0.000	0.000
50	A	73	PHE	0	0.040	0.024	33.437	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	74	GLU	-1	-0.792	-0.907	37.707	7.499	7.499	0.000	0.000	0.000	0.000
52	A	75	ARG	1	0.916	0.951	40.375	-6.781	-6.781	0.000	0.000	0.000	0.000
53	A	76	GLN	0	-0.060	-0.039	39.261	-0.115	-0.115	0.000	0.000	0.000	0.000
54	A	77	VAL	0	-0.018	0.003	35.240	0.027	0.027	0.000	0.000	0.000	0.000
55	A	78	ALA	0	-0.026	-0.007	38.574	-0.150	-0.150	0.000	0.000	0.000	0.000
56	A	79	SER	0	0.014	-0.003	35.698	0.004	0.004	0.000	0.000	0.000	0.000
57	A	80	LEU	0	-0.050	-0.001	29.904	0.041	0.041	0.000	0.000	0.000	0.000
58	A	81	GLY	0	0.031	0.011	29.812	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	82	SER	0	-0.018	-0.011	25.284	0.503	0.503	0.000	0.000	0.000	0.000
60	A	83	GLY	0	0.080	0.069	26.140	-0.516	-0.516	0.000	0.000	0.000	0.000
61	A	84	PHE	0	-0.037	-0.019	24.021	0.528	0.528	0.000	0.000	0.000	0.000
62	A	85	ILE	0	0.027	0.016	24.667	-0.516	-0.516	0.000	0.000	0.000	0.000
63	A	86	PHE	0	-0.021	-0.026	25.069	0.447	0.447	0.000	0.000	0.000	0.000
64	A	87	ASP	-1	-0.801	-0.887	27.266	10.491	10.491	0.000	0.000	0.000	0.000
65	A	88	PRO	0	-0.023	-0.008	27.222	-0.185	-0.185	0.000	0.000	0.000	0.000
66	A	89	GLU	-1	-0.889	-0.967	28.457	9.872	9.872	0.000	0.000	0.000	0.000
67	A	90	GLY	0	-0.011	-0.016	29.892	-0.262	-0.262	0.000	0.000	0.000	0.000
68	A	91	TYR	0	-0.007	0.005	30.906	-0.294	-0.294	0.000	0.000	0.000	0.000
69	A	92	ILE	0	-0.020	-0.007	28.314	0.408	0.408	0.000	0.000	0.000	0.000
70	A	93	LEU	0	0.000	0.022	29.060	-0.447	-0.447	0.000	0.000	0.000	0.000
71	A	94	THR	0	0.002	-0.049	29.245	0.290	0.290	0.000	0.000	0.000	0.000
72	A	95	ASN	0	-0.012	-0.010	30.884	0.031	0.031	0.000	0.000	0.000	0.000
73	A	96	TYR	0	-0.047	-0.007	33.242	-0.066	-0.066	0.000	0.000	0.000	0.000
74	A	97	HIS	0	-0.044	-0.045	33.443	0.080	0.080	0.000	0.000	0.000	0.000
75	A	98	VAL	0	-0.051	-0.016	31.735	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	99	VAL	0	-0.016	-0.003	34.159	-0.123	-0.123	0.000	0.000	0.000	0.000
77	A	100	GLY	0	0.043	0.013	36.661	-0.211	-0.211	0.000	0.000	0.000	0.000
78	A	101	GLY	0	-0.022	-0.021	39.818	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	102	ALA	0	-0.041	-0.011	39.596	-0.096	-0.096	0.000	0.000	0.000	0.000
80	A	103	ASP	-1	-0.755	-0.899	41.650	7.172	7.172	0.000	0.000	0.000	0.000
81	A	104	ASN	0	-0.009	-0.023	39.839	0.141	0.141	0.000	0.000	0.000	0.000
82	A	105	ILE	0	0.039	0.014	34.936	0.090	0.090	0.000	0.000	0.000	0.000
83	A	106	THR	0	-0.009	0.010	32.888	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	107	VAL	0	0.013	0.015	28.811	0.159	0.159	0.000	0.000	0.000	0.000
85	A	108	THR	0	-0.059	-0.035	26.545	-0.130	-0.130	0.000	0.000	0.000	0.000
86	A	109	MET	0	0.038	0.010	23.191	0.057	0.057	0.000	0.000	0.000	0.000
87	A	110	LEU	0	0.051	0.035	17.289	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	111	ASP	-1	-0.908	-0.883	21.091	13.094	13.094	0.000	0.000	0.000	0.000
89	A	112	GLY	0	0.013	0.003	22.175	-0.115	-0.115	0.000	0.000	0.000	0.000
90	A	113	SER	0	-0.109	-0.086	25.119	-0.715	-0.715	0.000	0.000	0.000	0.000
91	A	114	LYS	1	0.935	0.952	27.888	-10.123	-10.123	0.000	0.000	0.000	0.000
92	A	115	TYR	0	-0.052	-0.030	27.748	-0.291	-0.291	0.000	0.000	0.000	0.000
93	A	116	ASP	-1	-0.928	-0.962	32.913	8.365	8.365	0.000	0.000	0.000	0.000
94	A	117	ALA	0	-0.006	-0.035	33.802	0.064	0.064	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.988	-0.983	35.791	7.453	7.453	0.000	0.000	0.000	0.000
96	A	119	TYR	0	-0.009	-0.016	38.052	0.174	0.174	0.000	0.000	0.000	0.000
97	A	120	ILE	0	-0.036	0.005	36.786	-0.181	-0.181	0.000	0.000	0.000	0.000
98	A	121	GLY	0	0.032	0.005	39.058	-0.232	-0.232	0.000	0.000	0.000	0.000
99	A	122	GLY	0	-0.007	-0.033	38.611	0.263	0.263	0.000	0.000	0.000	0.000
100	A	123	ASP	-1	-0.869	-0.940	39.354	7.223	7.223	0.000	0.000	0.000	0.000
101	A	124	GLU	-1	-0.934	-0.984	39.630	7.278	7.278	0.000	0.000	0.000	0.000
102	A	125	GLU	-1	-0.956	-0.959	40.929	7.071	7.071	0.000	0.000	0.000	0.000
103	A	126	LEU	0	-0.140	-0.066	37.943	0.111	0.111	0.000	0.000	0.000	0.000
104	A	127	ASP	-1	-0.727	-0.861	35.876	8.860	8.860	0.000	0.000	0.000	0.000
105	A	128	ILE	0	-0.004	0.027	33.809	0.361	0.361	0.000	0.000	0.000	0.000
106	A	129	ALA	0	0.010	-0.015	34.284	-0.292	-0.292	0.000	0.000	0.000	0.000
107	A	130	VAL	0	-0.012	0.001	33.409	0.334	0.334	0.000	0.000	0.000	0.000
108	A	131	ILE	0	0.006	-0.006	32.519	-0.272	-0.272	0.000	0.000	0.000	0.000
109	A	132	LYS	1	0.857	0.951	33.611	-8.908	-8.908	0.000	0.000	0.000	0.000
110	A	133	ILE	0	0.028	0.035	30.544	-0.242	-0.242	0.000	0.000	0.000	0.000
111	A	134	LYS	1	0.915	0.943	33.238	-8.385	-8.385	0.000	0.000	0.000	0.000
112	A	135	ALA	0	0.055	0.027	31.535	0.177	0.177	0.000	0.000	0.000	0.000
113	A	136	SER	0	-0.081	-0.047	32.960	-0.044	-0.044	0.000	0.000	0.000	0.000
114	A	137	ASP	-1	-0.896	-0.931	30.876	10.085	10.085	0.000	0.000	0.000	0.000
115	A	138	LYS	1	0.917	0.959	27.380	-11.171	-11.171	0.000	0.000	0.000	0.000
116	A	139	LYS	1	0.942	0.980	28.149	-10.191	-10.191	0.000	0.000	0.000	0.000
117	A	140	PHE	0	0.005	0.006	25.605	0.274	0.274	0.000	0.000	0.000	0.000
118	A	141	PRO	0	-0.028	-0.004	20.721	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	142	TYR	0	-0.021	-0.018	22.374	-0.227	-0.227	0.000	0.000	0.000	0.000
120	A	143	LEU	0	-0.012	0.004	19.614	0.531	0.531	0.000	0.000	0.000	0.000
121	A	144	GLU	-1	-0.895	-0.939	22.138	12.837	12.837	0.000	0.000	0.000	0.000
122	A	145	PHE	0	-0.058	-0.035	23.712	0.124	0.124	0.000	0.000	0.000	0.000
123	A	146	GLY	0	0.086	0.062	25.078	0.129	0.129	0.000	0.000	0.000	0.000
124	A	147	ASP	-1	-0.895	-0.977	25.717	9.355	9.355	0.000	0.000	0.000	0.000
125	A	148	SER	0	0.035	-0.003	28.073	0.102	0.102	0.000	0.000	0.000	0.000
126	A	149	ASP	-1	-0.929	-0.955	29.749	8.875	8.875	0.000	0.000	0.000	0.000
127	A	150	LYS	1	0.825	0.913	28.100	-10.254	-10.254	0.000	0.000	0.000	0.000
128	A	151	VAL	0	0.041	0.042	25.339	0.300	0.300	0.000	0.000	0.000	0.000
129	A	152	LYS	1	0.866	0.935	24.721	-11.245	-11.245	0.000	0.000	0.000	0.000
130	A	153	ILE	0	0.007	-0.006	25.100	0.290	0.290	0.000	0.000	0.000	0.000
131	A	154	GLY	0	-0.009	0.000	23.754	-0.116	-0.116	0.000	0.000	0.000	0.000
132	A	155	GLU	-1	-0.934	-0.965	20.647	13.247	13.247	0.000	0.000	0.000	0.000
133	A	156	TRP	0	-0.001	-0.020	16.155	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	157	ALA	0	0.039	0.026	18.651	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	158	ILE	0	-0.056	-0.032	14.058	0.399	0.399	0.000	0.000	0.000	0.000
136	A	159	ALA	0	0.026	0.029	18.019	-0.345	-0.345	0.000	0.000	0.000	0.000
137	A	160	ILE	0	-0.016	-0.012	16.442	0.672	0.672	0.000	0.000	0.000	0.000
138	A	161	GLY	0	0.035	0.006	20.010	-0.780	-0.780	0.000	0.000	0.000	0.000
139	A	162	ASN	0	-0.043	-0.041	20.938	0.551	0.551	0.000	0.000	0.000	0.000
140	A	163	PRO	0	0.041	0.041	23.113	-0.274	-0.274	0.000	0.000	0.000	0.000
141	A	164	LEU	0	0.005	-0.003	23.350	-0.445	-0.445	0.000	0.000	0.000	0.000
142	A	165	GLY	0	-0.046	-0.020	24.459	-0.321	-0.321	0.000	0.000	0.000	0.000
143	A	166	PHE	0	-0.028	-0.023	21.872	0.317	0.317	0.000	0.000	0.000	0.000
144	A	167	GLN	0	-0.026	-0.026	16.886	0.217	0.217	0.000	0.000	0.000	0.000
145	A	168	HIS	0	0.045	0.044	13.297	-1.771	-1.771	0.000	0.000	0.000	0.000
146	A	169	THR	0	-0.021	-0.004	17.386	0.712	0.712	0.000	0.000	0.000	0.000
147	A	170	VAL	0	0.014	-0.012	14.699	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	171	THR	0	-0.097	-0.051	17.641	0.084	0.084	0.000	0.000	0.000	0.000
149	A	172	VAL	0	0.000	-0.012	14.375	0.129	0.129	0.000	0.000	0.000	0.000
150	A	173	GLY	0	0.031	0.010	17.766	-0.372	-0.372	0.000	0.000	0.000	0.000
151	A	174	VAL	0	-0.041	-0.020	19.322	0.611	0.611	0.000	0.000	0.000	0.000
152	A	175	VAL	0	-0.013	-0.001	21.824	-0.527	-0.527	0.000	0.000	0.000	0.000
153	A	176	SER	0	-0.015	-0.022	24.926	-0.099	-0.099	0.000	0.000	0.000	0.000
154	A	177	ALA	0	-0.025	-0.023	27.853	-0.319	-0.319	0.000	0.000	0.000	0.000
155	A	178	THR	0	0.043	0.032	30.243	0.127	0.127	0.000	0.000	0.000	0.000
156	A	179	ASN	0	-0.012	-0.012	32.250	-0.144	-0.144	0.000	0.000	0.000	0.000
157	A	180	ARG	1	0.920	0.972	33.551	-8.738	-8.738	0.000	0.000	0.000	0.000
158	A	181	ARG	1	0.933	0.961	36.166	-7.124	-7.124	0.000	0.000	0.000	0.000
159	A	182	ILE	0	-0.033	-0.013	35.495	-0.037	-0.037	0.000	0.000	0.000	0.000
160	A	183	PRO	0	-0.023	0.007	39.481	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	184	LYS	1	1.019	1.009	41.023	-7.232	-7.232	0.000	0.000	0.000	0.000
162	A	185	PRO	0	-0.024	0.009	40.235	-0.187	-0.187	0.000	0.000	0.000	0.000
163	A	186	ASP	-1	-0.871	-0.923	43.142	6.673	6.673	0.000	0.000	0.000	0.000
164	A	187	GLY	0	-0.032	-0.014	45.032	-0.147	-0.147	0.000	0.000	0.000	0.000
165	A	188	SER	0	-0.070	-0.064	46.575	-0.129	-0.129	0.000	0.000	0.000	0.000
166	A	189	GLY	0	0.050	0.019	45.436	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	190	TYR	0	-0.076	-0.057	42.437	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	191	TYR	0	0.099	0.076	37.178	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	192	VAL	0	-0.052	-0.058	38.716	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	193	GLY	0	0.015	0.016	36.706	0.038	0.038	0.000	0.000	0.000	0.000
171	A	194	LEU	0	-0.030	-0.007	32.743	0.187	0.187	0.000	0.000	0.000	0.000
172	A	195	ILE	0	0.007	0.007	27.025	-0.192	-0.192	0.000	0.000	0.000	0.000
173	A	196	GLN	0	0.022	0.015	29.309	-0.266	-0.266	0.000	0.000	0.000	0.000
174	A	197	THR	0	0.014	-0.003	23.113	0.231	0.231	0.000	0.000	0.000	0.000
175	A	198	ASP	-1	-0.869	-0.894	22.865	12.055	12.055	0.000	0.000	0.000	0.000
176	A	199	ALA	0	0.012	0.005	21.150	0.221	0.221	0.000	0.000	0.000	0.000
177	A	200	ALA	0	-0.031	-0.021	22.495	-0.449	-0.449	0.000	0.000	0.000	0.000
178	A	201	ILE	0	0.021	0.033	23.671	0.409	0.409	0.000	0.000	0.000	0.000
179	A	202	ASN	0	0.014	0.001	25.411	-0.268	-0.268	0.000	0.000	0.000	0.000
180	A	203	PRO	0	0.036	0.012	28.062	0.271	0.271	0.000	0.000	0.000	0.000
181	A	204	GLY	0	0.003	0.013	26.455	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	205	ASN	0	-0.025	-0.031	22.762	0.014	0.014	0.000	0.000	0.000	0.000
183	A	206	SER	0	0.074	0.043	25.381	0.118	0.118	0.000	0.000	0.000	0.000
184	A	207	GLY	0	-0.019	-0.022	28.337	0.024	0.024	0.000	0.000	0.000	0.000
185	A	208	GLY	0	0.036	0.015	24.253	0.071	0.071	0.000	0.000	0.000	0.000
186	A	209	PRO	0	-0.035	-0.008	21.102	-0.361	-0.361	0.000	0.000	0.000	0.000
187	A	210	LEU	0	0.047	0.025	22.033	0.456	0.456	0.000	0.000	0.000	0.000
188	A	211	LEU	0	-0.035	-0.031	17.436	-0.269	-0.269	0.000	0.000	0.000	0.000
189	A	212	ASN	0	0.067	0.058	19.107	-0.139	-0.139	0.000	0.000	0.000	0.000
190	A	213	ILE	0	-0.030	-0.036	13.790	0.747	0.747	0.000	0.000	0.000	0.000
191	A	214	HIS	0	-0.021	-0.036	14.914	1.068	1.068	0.000	0.000	0.000	0.000
192	A	215	GLY	0	0.027	0.029	17.148	0.070	0.070	0.000	0.000	0.000	0.000
193	A	216	GLU	-1	-0.907	-0.954	17.605	12.923	12.923	0.000	0.000	0.000	0.000
194	A	217	VAL	0	0.001	-0.011	21.353	0.057	0.057	0.000	0.000	0.000	0.000
195	A	218	ILE	0	0.014	-0.011	22.965	-0.629	-0.629	0.000	0.000	0.000	0.000
196	A	219	GLY	0	-0.005	-0.035	25.443	-0.537	-0.537	0.000	0.000	0.000	0.000
197	A	220	ILE	0	-0.019	-0.001	26.040	0.462	0.462	0.000	0.000	0.000	0.000
198	A	221	ASN	0	-0.015	-0.015	23.122	-0.376	-0.376	0.000	0.000	0.000	0.000
199	A	222	THR	0	-0.039	-0.011	27.278	-0.257	-0.257	0.000	0.000	0.000	0.000
200	A	223	ALA	0	-0.007	-0.007	30.366	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	224	ILE	0	0.011	0.024	31.901	-0.183	-0.183	0.000	0.000	0.000	0.000
202	A	225	VAL	0	-0.097	-0.014	33.563	-0.259	-0.259	0.000	0.000	0.000	0.000
203	A	226	ASN	0	-0.005	-0.016	33.727	0.180	0.180	0.000	0.000	0.000	0.000
204	A	227	PRO	0	-0.008	-0.016	31.814	0.198	0.198	0.000	0.000	0.000	0.000
205	A	228	GLN	0	-0.039	-0.044	34.746	-0.226	-0.226	0.000	0.000	0.000	0.000
206	A	229	GLU	-1	-0.949	-0.966	35.173	7.854	7.854	0.000	0.000	0.000	0.000
207	A	230	ALA	0	0.008	0.025	34.299	-0.074	-0.074	0.000	0.000	0.000	0.000
208	A	231	VAL	0	0.016	-0.016	28.640	0.270	0.270	0.000	0.000	0.000	0.000
209	A	232	ASN	0	-0.075	-0.052	25.170	-0.454	-0.454	0.000	0.000	0.000	0.000
210	A	233	LEU	0	-0.017	0.014	28.016	0.090	0.090	0.000	0.000	0.000	0.000
211	A	234	GLY	0	0.041	0.042	27.515	-0.137	-0.137	0.000	0.000	0.000	0.000
212	A	235	PHE	0	-0.006	-0.048	28.586	-0.160	-0.160	0.000	0.000	0.000	0.000
213	A	236	ALA	0	0.058	0.031	27.188	0.198	0.198	0.000	0.000	0.000	0.000
214	A	237	ILE	0	0.007	0.023	29.307	-0.239	-0.239	0.000	0.000	0.000	0.000
215	A	238	PRO	0	0.018	0.027	29.861	0.332	0.332	0.000	0.000	0.000	0.000
216	A	239	ILE	0	0.048	0.038	27.652	-0.341	-0.341	0.000	0.000	0.000	0.000
217	A	240	ASN	0	0.005	-0.002	30.421	0.025	0.025	0.000	0.000	0.000	0.000
218	A	241	THR	0	-0.042	-0.023	33.100	-0.289	-0.289	0.000	0.000	0.000	0.000
219	A	242	VAL	0	0.069	0.018	30.992	-0.215	-0.215	0.000	0.000	0.000	0.000
220	A	243	LYS	1	0.834	0.943	29.885	-10.160	-10.160	0.000	0.000	0.000	0.000
221	A	244	LYS	1	0.954	0.981	34.579	-8.145	-8.145	0.000	0.000	0.000	0.000
222	A	245	PHE	0	0.014	0.042	36.198	-0.180	-0.180	0.000	0.000	0.000	0.000
223	A	246	LEU	0	0.033	0.016	32.239	-0.168	-0.168	0.000	0.000	0.000	0.000
224	A	247	ASP	-1	-0.912	-0.951	36.906	8.172	8.172	0.000	0.000	0.000	0.000
225	A	248	THR	0	-0.180	-0.100	39.386	-0.248	-0.248	0.000	0.000	0.000	0.000
226	A	249	ILE	0	-0.067	-0.039	39.155	-0.187	-0.187	0.000	0.000	0.000	0.000
227	A	250	LEU	0	0.004	0.018	38.607	0.133	0.133	0.000	0.000	0.000	0.000
228	A	251	THR	0	-0.030	-0.017	39.168	-0.228	-0.228	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASP)