FMO DATABASE

FMODB ID: 89M6Y

Calculation Name: 3SH4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SH4

Chain ID: A

ChEMBL ID:

UniProt ID: P98160

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	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	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2022706.2193
FMO2-HF: Nuclear repulsion	1951393.128478
FMO2-HF: Total energy	-71313.090821
FMO2-MP2: Total energy	-71524.981838

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:1:ASP)

Summations of interaction energy for fragment #1(A:1: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.
15.888	18.143	3.417	-2.542	-3.132	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.923 / q_NPA : -0.964

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	3	PRO	0	-0.026	-0.036	3.980	-0.832	0.408	-0.010	-0.601	-0.630	0.002
4	A	4	GLY	0	-0.002	-0.005	7.208	-1.421	-1.421	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.003	0.005	2.166	1.900	1.751	3.343	-1.433	-1.761	-0.021
6	A	6	TYR	0	0.030	0.001	3.186	-8.589	-7.425	0.084	-0.508	-0.741	0.005
7	A	7	GLY	0	0.032	0.004	8.020	-2.160	-2.160	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.010	0.001	11.096	0.504	0.504	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.027	-0.018	14.029	-0.626	-0.626	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.015	0.016	17.141	0.053	0.053	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.002	-0.044	20.453	0.348	0.348	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.858	-0.915	23.633	11.008	11.008	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.897	-0.947	26.532	10.026	10.026	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.056	-0.013	22.637	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.067	-0.039	21.131	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.028	0.017	14.694	0.277	0.277	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.005	-0.004	18.952	-0.407	-0.407	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.021	0.016	13.646	0.480	0.480	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.057	0.043	17.825	-0.775	-0.775	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.078	0.027	20.278	0.472	0.472	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.023	-0.015	18.265	0.331	0.331	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.042	-0.021	16.189	0.548	0.548	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.017	0.003	18.273	0.524	0.524	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.048	-0.022	21.017	-0.873	-0.873	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.870	0.926	23.288	-11.854	-11.854	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.057	-0.053	26.320	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.002	0.016	29.109	-0.270	-0.270	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.026	-0.002	31.419	0.216	0.216	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.908	-0.972	32.844	8.600	8.600	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.059	-0.002	27.016	0.042	0.042	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.010	0.017	27.197	0.065	0.065	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.815	-0.901	24.543	12.080	12.080	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.011	-0.008	20.425	-0.398	-0.398	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.026	-0.008	19.943	0.495	0.495	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.812	-0.874	17.237	16.071	16.071	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.029	-0.002	16.273	1.016	1.016	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.794	-0.863	14.014	19.816	19.816	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.010	-0.003	16.866	0.477	0.477	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.943	0.973	16.983	-15.881	-15.881	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.021	-0.046	20.807	-0.044	-0.044	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.105	0.059	23.847	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.057	-0.029	25.930	-0.479	-0.479	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.026	0.018	28.372	0.138	0.138	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.019	-0.002	31.154	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.018	0.019	28.130	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.071	-0.034	25.201	0.107	0.107	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.004	0.009	21.589	0.346	0.346	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.015	-0.002	19.914	0.632	0.632	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.032	0.016	22.937	-0.651	-0.651	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.000	0.020	23.936	0.443	0.443	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.039	0.011	26.007	-0.305	-0.305	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.040	-0.019	29.051	0.298	0.298	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.850	-0.906	29.066	10.355	10.355	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.004	-0.008	30.835	-0.343	-0.343	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.021	-0.019	32.833	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.877	-0.909	33.772	8.543	8.543	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.000	-0.012	36.302	0.053	0.053	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.009	0.007	38.594	-0.208	-0.208	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.066	-0.064	31.887	0.132	0.132	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.026	0.018	35.541	0.098	0.098	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.914	0.932	36.030	-7.857	-7.857	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.764	-0.867	33.048	8.863	8.863	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.089	-0.054	30.179	0.054	0.054	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.007	0.003	26.160	-0.223	-0.223	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.047	-0.025	26.476	0.088	0.088	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.043	0.016	22.244	-0.177	-0.177	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.013	-0.005	25.675	0.174	0.174	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.017	0.011	25.482	0.057	0.057	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.054	0.015	28.880	-0.269	-0.269	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.879	-0.931	32.681	8.389	8.389	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	-0.017	30.240	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	72	HIS	1	0.808	0.935	29.667	-8.737	-8.737	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.036	0.025	25.003	0.064	0.064	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.037	-0.020	28.517	-0.404	-0.404	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.007	0.003	26.842	0.395	0.395	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.839	0.899	29.295	-9.156	-9.156	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.013	0.000	30.421	0.316	0.316	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.020	0.019	32.228	-0.423	-0.423	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.015	-0.007	32.654	0.202	0.202	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.099	0.051	35.813	-0.075	-0.075	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.082	-0.044	39.084	-0.161	-0.161	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.023	-0.018	39.873	-0.188	-0.188	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.783	-0.876	36.418	8.573	8.573	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.000	0.010	34.432	-0.242	-0.242	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.871	0.914	33.950	-8.225	-8.225	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.056	0.004	31.473	-0.268	-0.268	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.004	-0.022	31.888	0.256	0.256	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.011	-0.005	29.709	-0.108	-0.108	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.882	-0.926	31.849	8.290	8.290	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.831	-0.918	31.939	8.857	8.857	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.148	-0.065	31.180	0.286	0.286	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.057	0.005	24.504	0.163	0.163	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.095	-0.035	26.120	0.325	0.325	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.743	-0.857	26.055	11.264	11.264	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.063	-0.018	24.485	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.925	-0.970	22.730	12.173	12.173	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.147	-0.102	15.135	0.582	0.582	0.000	0.000	0.000	0.000
98	A	98	HIS	1	0.857	0.899	20.268	-12.539	-12.539	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.809	0.890	14.927	-17.582	-17.582	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.025	-0.002	20.202	-0.810	-0.810	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.038	-0.008	20.920	0.600	0.600	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.033	-0.016	22.938	-0.701	-0.701	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.010	0.000	24.011	0.419	0.419	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.809	0.874	26.808	-10.958	-10.958	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.844	-0.909	28.921	10.140	10.140	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.056	0.033	31.652	-0.338	-0.338	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.889	0.945	33.484	-7.738	-7.738	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.813	0.930	34.252	-9.268	-9.268	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.066	0.034	31.246	0.311	0.311	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.043	-0.047	29.850	-0.273	-0.273	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.010	0.005	27.626	0.365	0.365	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.014	-0.011	25.391	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.010	-0.015	24.969	0.491	0.491	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.734	-0.849	22.854	12.822	12.822	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.049	-0.015	24.105	-0.087	-0.087	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.961	-0.974	24.983	10.443	10.443	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.912	-0.948	28.679	9.761	9.761	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.055	-0.031	28.589	0.071	0.071	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.033	0.034	31.426	-0.370	-0.370	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.031	-0.032	32.428	0.200	0.200	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.039	0.010	34.685	-0.213	-0.213	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.922	0.957	35.690	-7.817	-7.817	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.047	0.051	36.504	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.027	0.016	38.266	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.035	0.001	40.973	0.152	0.152	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.003	-0.016	42.682	-0.119	-0.119	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.011	-0.010	38.494	-0.074	-0.074	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.032	0.000	36.601	0.079	0.079	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.022	-0.021	33.401	0.290	0.290	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.002	0.019	28.846	-0.172	-0.172	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.072	-0.055	31.371	0.199	0.199	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.054	-0.012	29.047	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.951	0.977	27.197	-9.458	-9.458	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.026	0.019	26.896	0.178	0.178	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.037	-0.036	23.126	0.206	0.206	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.043	-0.011	19.931	-0.411	-0.411	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.010	-0.010	20.703	0.467	0.467	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.010	-0.017	17.024	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.013	-0.002	20.107	0.056	0.056	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.054	0.020	21.503	-0.425	-0.425	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.027	-0.016	24.154	0.294	0.294	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.016	0.020	25.772	-0.201	-0.201	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.779	-0.855	28.434	8.502	8.502	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.037	-0.016	27.967	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.048	0.043	30.565	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.032	-0.051	34.035	-0.211	-0.211	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.053	-0.007	27.030	-0.038	-0.038	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.045	-0.034	29.893	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.031	-0.004	32.525	-0.162	-0.162	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.019	-0.017	35.570	-0.230	-0.230	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.696	0.835	33.651	-8.772	-8.772	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.004	0.000	29.951	0.056	0.056	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.028	-0.004	32.653	-0.126	-0.126	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.041	0.033	29.855	-0.188	-0.188	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.059	0.028	25.719	0.086	0.086	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.060	-0.022	21.041	-0.350	-0.350	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.023	0.021	23.564	0.173	0.173	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.009	0.009	21.195	-0.269	-0.269	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.171	-0.044	11.819	-1.118	-1.118	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.056	0.035	15.695	-0.577	-0.577	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.835	0.909	11.424	-20.454	-20.454	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.067	-0.048	9.792	1.000	1.000	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.045	0.041	11.965	-1.126	-1.126	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.010	0.000	13.507	1.242	1.242	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.001	0.000	15.614	-1.385	-1.385	0.000	0.000	0.000	0.000
166	A	166	HIS	0	0.026	-0.001	18.106	0.851	0.851	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.022	0.029	20.172	-0.743	-0.743	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.026	-0.024	23.027	0.399	0.399	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.966	0.989	24.148	-12.892	-12.892	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.034	-0.005	25.103	0.371	0.371	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.007	0.000	25.435	-0.077	-0.077	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.073	-0.016	21.477	0.353	0.353	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.022	0.004	16.718	-0.168	-0.168	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.001	-0.011	15.585	-0.341	-0.341	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.004	0.021	15.532	0.859	0.859	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.009	-0.016	9.656	1.529	1.529	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.010	-0.002	9.045	-1.494	-1.494	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.032	-0.005	9.666	2.112	2.112	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.795	-0.890	6.590	33.868	33.868	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.035	-0.043	8.837	-1.981	-1.981	0.000	0.000	0.000	0.000
181	A	181	GLN	0	0.014	0.013	8.564	-2.399	-2.399	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.072	-0.039	6.204	-2.057	-2.057	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.885	0.941	10.849	-23.341	-23.341	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.018	0.037	13.284	-0.943	-0.943	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.037	-0.033	16.027	-0.264	-0.264	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.005	-0.002	19.421	-0.674	-0.674	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.041	0.016	19.566	0.709	0.709	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.053	-0.019	20.723	-0.349	-0.349	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.014	0.002	21.712	0.365	0.365	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.040	0.008	17.008	0.349	0.349	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.932	0.981	15.614	-14.539	-14.539	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.051	0.029	10.284	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	194	PRO	0	-0.008	0.006	10.807	1.610	1.610	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.010	-0.004	11.126	-1.880	-1.880	0.000	0.000	0.000	0.000

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