FMO DATABASE

FMODB ID: 435LN

Calculation Name: 3AJC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3AJC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WY63

Base Structure: X-ray

Registration Date: 2023-06-19

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2332357.144929
FMO2-HF: Nuclear repulsion	2249117.70126
FMO2-HF: Total energy	-83239.443669
FMO2-MP2: Total energy	-83484.639614

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:105:VAL)

Summations of interaction energy for fragment #1(A:105:VAL)

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.
-2.338	-0.096	-0.005	-0.89	-1.347	0.001

Interaction energy analysis for fragmet #1(A:105:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.008

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	107	PRO	0	0.042	0.010	3.609	-2.117	-0.161	-0.011	-0.847	-1.098	0.001
4	A	108	PHE	0	0.026	0.006	6.009	0.351	0.351	0.000	0.000	0.000	0.000
5	A	109	SER	0	0.001	0.006	3.542	-0.086	0.200	0.006	-0.043	-0.249	0.000
6	A	110	PHE	0	-0.002	0.008	5.571	0.213	0.213	0.000	0.000	0.000	0.000
7	A	111	VAL	0	0.046	-0.005	7.847	0.197	0.197	0.000	0.000	0.000	0.000
8	A	112	ARG	1	0.896	0.950	9.853	0.274	0.274	0.000	0.000	0.000	0.000
9	A	113	ASP	-1	-0.931	-0.956	8.836	-0.606	-0.606	0.000	0.000	0.000	0.000
10	A	114	THR	0	-0.136	-0.046	11.901	0.026	0.026	0.000	0.000	0.000	0.000
11	A	115	ASP	-1	-0.877	-0.940	14.192	-0.327	-0.327	0.000	0.000	0.000	0.000
12	A	116	PRO	0	0.004	0.006	17.302	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	117	VAL	0	0.030	0.013	19.863	0.000	0.000	0.000	0.000	0.000	0.000
14	A	118	GLN	0	-0.013	-0.017	19.784	0.009	0.009	0.000	0.000	0.000	0.000
15	A	119	LEU	0	0.035	0.038	15.099	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	120	VAL	0	0.045	0.011	18.489	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	121	ASN	0	-0.085	-0.049	21.327	0.019	0.019	0.000	0.000	0.000	0.000
18	A	122	PHE	0	-0.001	-0.006	18.506	0.011	0.011	0.000	0.000	0.000	0.000
19	A	123	LEU	0	0.032	0.014	16.485	0.004	0.004	0.000	0.000	0.000	0.000
20	A	124	GLN	0	-0.020	-0.008	20.441	0.028	0.028	0.000	0.000	0.000	0.000
21	A	125	SER	0	-0.068	-0.023	23.820	0.014	0.014	0.000	0.000	0.000	0.000
22	A	126	GLU	-1	-0.923	-0.942	19.505	-0.354	-0.354	0.000	0.000	0.000	0.000
23	A	127	HIS	0	-0.009	-0.011	22.467	0.014	0.014	0.000	0.000	0.000	0.000
24	A	128	PRO	0	0.074	0.015	22.148	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	129	GLN	0	0.013	0.010	19.655	0.014	0.014	0.000	0.000	0.000	0.000
26	A	130	THR	0	0.022	-0.005	17.433	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	131	ILE	0	0.020	0.020	17.477	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	132	ALA	0	-0.016	-0.021	17.735	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	133	VAL	0	-0.015	-0.009	13.850	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	134	VAL	0	0.012	0.011	12.630	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	135	LEU	0	0.007	-0.005	12.935	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	136	SER	0	-0.053	-0.004	14.740	0.030	0.030	0.000	0.000	0.000	0.000
33	A	137	TYR	0	-0.018	-0.027	9.187	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	138	LEU	0	-0.092	-0.038	9.914	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	139	ASP	-1	-0.888	-0.943	11.876	0.045	0.045	0.000	0.000	0.000	0.000
36	A	140	PRO	0	0.080	0.030	13.563	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	141	PRO	0	0.036	0.023	16.653	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	142	VAL	0	-0.028	-0.007	13.775	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	143	ALA	0	0.006	0.001	16.082	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	144	ALA	0	0.024	0.010	17.431	0.000	0.000	0.000	0.000	0.000	0.000
41	A	145	GLN	0	-0.029	-0.014	19.228	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	146	ILE	0	-0.017	-0.014	15.838	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	147	LEU	0	-0.017	-0.009	20.295	0.005	0.005	0.000	0.000	0.000	0.000
44	A	148	GLY	0	0.022	0.001	22.428	0.008	0.008	0.000	0.000	0.000	0.000
45	A	149	ALA	0	-0.059	-0.019	23.276	0.009	0.009	0.000	0.000	0.000	0.000
46	A	150	LEU	0	-0.054	-0.023	21.576	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	151	PRO	0	0.006	0.004	25.332	0.013	0.013	0.000	0.000	0.000	0.000
48	A	152	GLU	-1	-0.889	-0.953	28.595	-0.090	-0.090	0.000	0.000	0.000	0.000
49	A	153	GLU	-1	-0.927	-0.962	30.585	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	154	LEU	0	-0.085	-0.047	25.363	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	155	GLN	0	-0.004	0.012	26.066	0.005	0.005	0.000	0.000	0.000	0.000
52	A	156	THR	0	0.069	0.028	26.332	0.001	0.001	0.000	0.000	0.000	0.000
53	A	157	GLU	-1	-0.883	-0.959	27.507	-0.099	-0.099	0.000	0.000	0.000	0.000
54	A	158	VAL	0	-0.018	-0.012	21.542	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	159	LEU	0	0.012	0.017	22.923	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	160	LYS	1	0.960	0.978	24.241	0.095	0.095	0.000	0.000	0.000	0.000
57	A	161	ARG	1	0.901	0.941	22.791	0.164	0.164	0.000	0.000	0.000	0.000
58	A	162	ILE	0	-0.007	0.022	19.036	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	163	ALA	0	-0.013	0.004	21.070	0.011	0.011	0.000	0.000	0.000	0.000
60	A	164	LEU	0	-0.083	-0.054	23.733	0.016	0.016	0.000	0.000	0.000	0.000
61	A	165	LEU	0	-0.022	0.011	16.597	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	166	GLU	-1	-0.931	-0.964	16.378	-0.151	-0.151	0.000	0.000	0.000	0.000
63	A	167	ARG	1	0.863	0.922	21.206	0.045	0.045	0.000	0.000	0.000	0.000
64	A	168	THR	0	-0.047	-0.022	23.808	0.013	0.013	0.000	0.000	0.000	0.000
65	A	169	SER	0	0.014	0.004	26.419	0.006	0.006	0.000	0.000	0.000	0.000
66	A	173	VAL	0	0.072	0.021	27.389	0.001	0.001	0.000	0.000	0.000	0.000
67	A	174	LYS	1	0.904	0.954	27.754	0.054	0.054	0.000	0.000	0.000	0.000
68	A	175	GLU	-1	-0.927	-0.935	22.124	-0.148	-0.148	0.000	0.000	0.000	0.000
69	A	176	ILE	0	0.052	0.032	23.182	0.002	0.002	0.000	0.000	0.000	0.000
70	A	177	GLU	-1	-0.927	-0.967	24.244	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	178	ARG	1	1.005	0.995	22.156	0.123	0.123	0.000	0.000	0.000	0.000
72	A	179	ASN	0	-0.005	-0.016	18.016	0.004	0.004	0.000	0.000	0.000	0.000
73	A	180	LEU	0	-0.032	-0.008	19.921	0.020	0.020	0.000	0.000	0.000	0.000
74	A	181	GLU	-1	-0.869	-0.948	21.865	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	182	LYS	1	0.889	0.945	14.873	0.181	0.181	0.000	0.000	0.000	0.000
76	A	183	LYS	1	0.946	0.967	16.899	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	184	ILE	0	-0.017	0.008	18.502	0.029	0.029	0.000	0.000	0.000	0.000
78	A	185	SER	0	-0.077	-0.024	20.204	0.009	0.009	0.000	0.000	0.000	0.000
79	A	186	GLY	0	-0.016	0.000	14.824	0.011	0.011	0.000	0.000	0.000	0.000
80	A	195	VAL	0	-0.002	0.000	12.480	0.029	0.029	0.000	0.000	0.000	0.000
81	A	196	GLY	0	0.033	0.004	14.536	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	197	GLY	0	-0.039	-0.011	17.557	0.040	0.040	0.000	0.000	0.000	0.000
83	A	198	ILE	0	0.015	-0.019	20.832	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	199	ASP	-1	-0.848	-0.916	19.961	0.059	0.059	0.000	0.000	0.000	0.000
85	A	200	THR	0	0.026	0.027	17.052	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	201	ALA	0	0.006	-0.004	19.172	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	202	ALA	0	0.042	0.019	22.366	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	203	GLU	-1	-0.891	-0.950	18.006	0.042	0.042	0.000	0.000	0.000	0.000
89	A	204	ILE	0	-0.050	-0.021	18.206	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	205	MET	0	-0.036	-0.022	21.588	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	206	ASN	0	-0.025	-0.017	24.368	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	207	ASN	0	-0.114	-0.059	21.227	0.008	0.008	0.000	0.000	0.000	0.000
93	A	208	LEU	0	-0.009	0.016	23.947	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	209	ASP	-1	-0.865	-0.900	25.798	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	210	ARG	1	0.985	0.954	29.008	0.024	0.024	0.000	0.000	0.000	0.000
96	A	211	THR	0	-0.019	-0.006	31.937	0.003	0.003	0.000	0.000	0.000	0.000
97	A	212	THR	0	0.001	-0.014	27.791	0.001	0.001	0.000	0.000	0.000	0.000
98	A	213	GLU	-1	-0.871	-0.947	28.721	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	214	LYS	1	0.961	0.966	30.007	0.028	0.028	0.000	0.000	0.000	0.000
100	A	215	LYS	1	0.954	0.990	32.661	0.071	0.071	0.000	0.000	0.000	0.000
101	A	216	ILE	0	0.004	0.007	27.008	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	217	MET	0	-0.010	0.001	30.525	0.001	0.001	0.000	0.000	0.000	0.000
103	A	218	ASP	-1	-0.906	-0.957	32.681	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	219	LYS	1	0.896	0.951	32.319	0.086	0.086	0.000	0.000	0.000	0.000
105	A	220	LEU	0	-0.026	-0.019	28.871	0.000	0.000	0.000	0.000	0.000	0.000
106	A	221	VAL	0	-0.023	-0.005	33.498	0.004	0.004	0.000	0.000	0.000	0.000
107	A	222	GLN	0	-0.036	-0.029	36.578	0.003	0.003	0.000	0.000	0.000	0.000
108	A	223	GLU	-1	-0.947	-0.962	35.300	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	224	ASN	0	-0.140	-0.068	32.810	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	225	PRO	0	0.062	0.027	34.078	0.002	0.002	0.000	0.000	0.000	0.000
111	A	226	GLU	-1	-0.910	-0.956	33.972	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	227	LEU	0	0.032	0.019	27.394	0.002	0.002	0.000	0.000	0.000	0.000
113	A	228	ALA	0	-0.008	-0.010	30.319	0.001	0.001	0.000	0.000	0.000	0.000
114	A	229	ASP	-1	-0.800	-0.935	31.875	0.003	0.003	0.000	0.000	0.000	0.000
115	A	230	GLU	-1	-0.924	-0.963	28.768	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	231	ILE	0	-0.041	-0.035	26.492	0.006	0.006	0.000	0.000	0.000	0.000
117	A	232	ARG	1	0.861	0.960	28.318	0.016	0.016	0.000	0.000	0.000	0.000
118	A	233	ARG	1	0.869	0.935	30.543	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	234	ARG	1	0.780	0.882	23.369	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	235	MET	0	-0.072	-0.018	25.979	0.003	0.003	0.000	0.000	0.000	0.000
121	A	236	PHE	0	-0.001	0.023	27.628	0.001	0.001	0.000	0.000	0.000	0.000
122	A	237	VAL	0	0.021	-0.002	25.979	0.010	0.010	0.000	0.000	0.000	0.000
123	A	238	PHE	0	0.068	0.005	27.877	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	239	GLU	-1	-0.771	-0.901	29.818	0.045	0.045	0.000	0.000	0.000	0.000
125	A	240	ASP	-1	-0.828	-0.879	30.883	0.017	0.017	0.000	0.000	0.000	0.000
126	A	241	ILE	0	-0.004	0.000	32.726	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	242	LEU	0	-0.035	-0.014	35.473	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	243	LYS	1	0.823	0.892	36.057	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	244	LEU	0	0.010	0.032	36.156	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	245	ASP	-1	-0.813	-0.912	39.962	0.026	0.026	0.000	0.000	0.000	0.000
131	A	246	ASP	-1	-0.840	-0.956	42.848	0.033	0.033	0.000	0.000	0.000	0.000
132	A	247	ARG	1	0.882	0.955	44.289	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	248	SER	0	0.067	0.029	40.453	0.003	0.003	0.000	0.000	0.000	0.000
134	A	249	ILE	0	0.007	0.009	39.240	0.004	0.004	0.000	0.000	0.000	0.000
135	A	250	GLN	0	-0.059	-0.046	40.231	0.004	0.004	0.000	0.000	0.000	0.000
136	A	251	LEU	0	-0.095	-0.051	40.356	0.004	0.004	0.000	0.000	0.000	0.000
137	A	252	VAL	0	0.056	0.028	35.506	0.003	0.003	0.000	0.000	0.000	0.000
138	A	253	LEU	0	-0.010	-0.003	37.557	0.006	0.006	0.000	0.000	0.000	0.000
139	A	254	ARG	1	0.832	0.933	39.120	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	255	GLU	-1	-0.907	-0.945	36.250	0.070	0.070	0.000	0.000	0.000	0.000
141	A	256	VAL	0	-0.040	-0.012	33.422	0.008	0.008	0.000	0.000	0.000	0.000
142	A	257	ASH	0	-0.126	-0.126	31.952	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	258	THR	0	0.047	-0.006	34.972	0.001	0.001	0.000	0.000	0.000	0.000
144	A	259	ARG	1	1.000	1.011	28.492	-0.158	-0.158	0.000	0.000	0.000	0.000
145	A	260	ASP	-1	-0.788	-0.829	29.263	0.147	0.147	0.000	0.000	0.000	0.000
146	A	261	LEU	0	0.019	0.015	31.159	0.000	0.000	0.000	0.000	0.000	0.000
147	A	262	ALA	0	0.015	-0.010	33.428	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	263	LEU	0	-0.036	-0.023	27.626	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	264	ALA	0	0.048	0.022	28.997	0.000	0.000	0.000	0.000	0.000	0.000
150	A	265	LEU	0	-0.003	0.003	30.047	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	266	LYS	1	0.835	0.929	29.929	-0.113	-0.113	0.000	0.000	0.000	0.000
152	A	267	GLY	0	0.014	0.013	28.359	0.001	0.001	0.000	0.000	0.000	0.000
153	A	268	ALA	0	0.005	0.022	29.336	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	269	SER	0	0.009	-0.006	32.218	0.000	0.000	0.000	0.000	0.000	0.000
155	A	270	ASP	-1	-0.869	-0.946	34.765	0.049	0.049	0.000	0.000	0.000	0.000
156	A	271	GLU	-1	-0.937	-0.965	38.165	0.025	0.025	0.000	0.000	0.000	0.000
157	A	272	LEU	0	0.011	0.010	33.289	0.000	0.000	0.000	0.000	0.000	0.000
158	A	273	LYS	1	0.777	0.876	34.571	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	274	GLU	-1	-0.899	-0.955	38.101	0.041	0.041	0.000	0.000	0.000	0.000
160	A	275	LYS	1	0.831	0.936	40.131	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	276	ILE	0	0.053	0.046	35.505	0.000	0.000	0.000	0.000	0.000	0.000
162	A	277	PHE	0	0.050	-0.020	40.063	0.000	0.000	0.000	0.000	0.000	0.000
163	A	278	LYS	1	0.828	0.928	42.421	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	279	ASN	0	-0.033	-0.023	42.713	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	280	MET	0	-0.001	0.049	39.545	0.003	0.003	0.000	0.000	0.000	0.000
166	A	281	SER	0	-0.006	0.004	44.167	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	282	LYS	1	1.013	0.978	46.088	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	283	ARG	1	0.973	0.984	46.388	-0.057	-0.057	0.000	0.000	0.000	0.000
169	A	284	ALA	0	0.028	0.017	42.269	0.002	0.002	0.000	0.000	0.000	0.000
170	A	285	ALA	0	0.050	0.026	42.516	0.003	0.003	0.000	0.000	0.000	0.000
171	A	286	ALA	0	-0.037	-0.018	43.411	0.002	0.002	0.000	0.000	0.000	0.000
172	A	287	LEU	0	0.012	0.008	41.562	0.002	0.002	0.000	0.000	0.000	0.000
173	A	288	LEU	0	0.005	0.006	36.876	0.004	0.004	0.000	0.000	0.000	0.000
174	A	289	LYS	1	0.907	0.942	39.523	-0.050	-0.050	0.000	0.000	0.000	0.000
175	A	290	ASP	-1	-0.865	-0.928	41.299	0.071	0.071	0.000	0.000	0.000	0.000
176	A	291	GLU	-1	-0.890	-0.954	34.590	0.117	0.117	0.000	0.000	0.000	0.000
177	A	292	LEU	0	-0.070	-0.055	35.540	0.004	0.004	0.000	0.000	0.000	0.000
178	A	293	GLU	-1	-0.999	-0.991	37.458	0.069	0.069	0.000	0.000	0.000	0.000
179	A	294	TYR	0	-0.072	-0.023	38.651	0.000	0.000	0.000	0.000	0.000	0.000
180	A	295	MET	0	-0.076	0.007	31.197	0.005	0.005	0.000	0.000	0.000	0.000
181	A	296	GLY	0	0.002	0.001	33.659	0.006	0.006	0.000	0.000	0.000	0.000
182	A	297	PRO	0	-0.057	-0.058	29.227	0.002	0.002	0.000	0.000	0.000	0.000
183	A	298	VAL	0	0.017	0.012	26.964	0.005	0.005	0.000	0.000	0.000	0.000
184	A	299	ARG	1	0.938	0.972	20.108	-0.315	-0.315	0.000	0.000	0.000	0.000
185	A	300	LEU	0	0.061	0.029	20.072	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	301	LYN	0	0.030	0.002	18.330	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	302	ASP	-1	-0.833	-0.925	20.597	0.245	0.245	0.000	0.000	0.000	0.000
188	A	303	VAL	0	-0.063	-0.032	23.731	-0.013	-0.013	0.000	0.000	0.000	0.000
189	A	304	GLU	-1	-0.898	-0.953	20.505	0.129	0.129	0.000	0.000	0.000	0.000
190	A	305	GLU	-1	-0.952	-0.965	20.748	0.267	0.267	0.000	0.000	0.000	0.000
191	A	306	ALA	0	-0.039	-0.004	23.251	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	307	GLN	0	-0.057	-0.046	25.895	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	308	GLN	0	0.054	0.034	21.444	-0.022	-0.022	0.000	0.000	0.000	0.000
194	A	309	LYS	1	0.903	0.941	25.236	-0.183	-0.183	0.000	0.000	0.000	0.000
195	A	310	ILE	0	-0.024	-0.010	27.551	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	311	ILE	0	0.031	0.022	26.173	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	312	ASN	0	-0.049	-0.029	24.789	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	313	ILE	0	-0.064	-0.017	28.900	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	314	ILE	0	0.003	-0.003	32.208	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	315	ARG	1	1.004	0.998	25.381	-0.079	-0.079	0.000	0.000	0.000	0.000
201	A	316	ARG	1	0.870	0.936	31.955	-0.076	-0.076	0.000	0.000	0.000	0.000
202	A	317	LEU	0	-0.016	-0.019	33.700	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	318	GLU	-1	-0.859	-0.939	33.268	0.027	0.027	0.000	0.000	0.000	0.000
204	A	319	GLU	-1	-0.905	-0.927	32.606	0.027	0.027	0.000	0.000	0.000	0.000
205	A	320	ALA	0	-0.092	-0.033	36.364	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	321	GLY	0	-0.028	-0.022	39.179	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	322	GLU	-1	-0.992	-0.992	40.537	0.039	0.039	0.000	0.000	0.000	0.000
208	A	323	ILE	0	-0.036	-0.013	36.449	0.002	0.002	0.000	0.000	0.000	0.000
209	A	324	VAL	0	-0.032	-0.016	40.366	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	325	ILE	0	-0.019	-0.007	37.803	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:105:VAL)