FMO DATABASE

FMODB ID: 85K3Y

Calculation Name: 3U9P-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U9P

Chain ID: H

ChEMBL ID:

UniProt ID: P11672

Base Structure: X-ray

Registration Date: 2023-06-26

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1844676.792691
FMO2-HF: Nuclear repulsion	1772148.412715
FMO2-HF: Total energy	-72528.379977
FMO2-MP2: Total energy	-72738.422267

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(H:1:GLU)

Summations of interaction energy for fragment #1(H:1:GLU)

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.
-88.102	-86.29	-0.018	-0.905	-0.889	0.005

Interaction energy analysis for fragmet #1(H:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.931 / q_NPA : -0.962

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	H	3	LYS	1	0.863	0.921	3.843	-30.599	-28.886	-0.016	-0.865	-0.832	0.005
4	H	4	LEU	0	0.026	0.014	6.465	-1.960	-1.960	0.000	0.000	0.000	0.000
5	H	5	GLN	0	-0.031	-0.013	10.239	0.375	0.375	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.679	-0.832	12.314	17.726	17.726	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.033	-0.017	16.096	-0.087	-0.087	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.021	0.003	18.557	-0.369	-0.369	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.022	-0.021	22.203	-0.025	-0.025	0.000	0.000	0.000	0.000
10	H	10	SER	0	0.048	0.016	23.815	-0.051	-0.051	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.033	-0.001	25.848	-0.162	-0.162	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.037	-0.009	28.996	-0.070	-0.070	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.025	0.010	31.750	-0.201	-0.201	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.029	-0.003	35.284	0.103	0.103	0.000	0.000	0.000	0.000
15	H	15	SER	0	-0.026	-0.010	36.922	-0.208	-0.208	0.000	0.000	0.000	0.000
16	H	16	GLN	0	-0.001	0.033	33.789	-0.052	-0.052	0.000	0.000	0.000	0.000
17	H	17	THR	0	-0.028	-0.043	30.280	0.006	0.006	0.000	0.000	0.000	0.000
18	H	18	LEU	0	0.017	0.027	25.580	0.087	0.087	0.000	0.000	0.000	0.000
19	H	19	SER	0	-0.010	-0.024	25.751	-0.084	-0.084	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.010	0.035	20.784	0.153	0.153	0.000	0.000	0.000	0.000
21	H	21	THR	0	-0.038	-0.046	17.489	-0.327	-0.327	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.075	-0.020	14.313	0.466	0.466	0.000	0.000	0.000	0.000
23	H	23	THR	0	0.020	0.028	11.323	-0.670	-0.670	0.000	0.000	0.000	0.000
24	H	24	VAL	0	-0.019	-0.016	9.903	0.979	0.979	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.017	0.009	5.203	-0.924	-0.924	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.087	0.033	4.604	1.855	1.840	-0.001	-0.031	0.047	0.000
27	H	27	PHE	0	-0.043	-0.025	5.226	-0.428	-0.314	-0.001	-0.009	-0.104	0.000
28	H	28	SER	0	0.073	0.042	8.496	-1.235	-1.235	0.000	0.000	0.000	0.000
29	H	29	LEU	0	0.065	0.030	12.141	-0.339	-0.339	0.000	0.000	0.000	0.000
30	H	30	THR	0	0.006	-0.003	15.078	-0.579	-0.579	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.041	-0.015	13.513	-0.326	-0.326	0.000	0.000	0.000	0.000
32	H	32	ASN	0	-0.051	-0.041	11.742	1.283	1.283	0.000	0.000	0.000	0.000
33	H	33	SER	0	-0.017	0.002	14.939	-0.878	-0.878	0.000	0.000	0.000	0.000
34	H	34	VAL	0	0.018	0.011	13.733	1.072	1.072	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.004	0.002	16.353	-1.454	-1.454	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.005	0.000	17.848	0.864	0.864	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.014	-0.005	19.393	-0.656	-0.656	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.818	0.911	20.657	-10.225	-10.225	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.016	-0.001	22.271	0.260	0.260	0.000	0.000	0.000	0.000
40	H	40	PRO	0	0.038	0.020	24.692	0.111	0.111	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.006	0.024	27.571	0.191	0.191	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.011	-0.017	28.209	-0.380	-0.380	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.024	-0.009	29.279	-0.088	-0.088	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.022	0.008	26.324	0.326	0.326	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.028	-0.020	20.724	0.058	0.058	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.830	-0.914	24.585	10.200	10.200	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.016	0.007	21.759	0.113	0.113	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.018	0.013	23.064	-0.699	-0.699	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.033	-0.011	23.628	-0.588	-0.588	0.000	0.000	0.000	0.000
50	H	50	GLY	0	0.017	0.008	21.225	0.673	0.673	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.041	0.000	19.269	-0.594	-0.594	0.000	0.000	0.000	0.000
52	H	52	TRP	0	0.034	-0.012	19.506	1.150	1.150	0.000	0.000	0.000	0.000
53	H	53	GLY	0	0.023	0.024	18.353	-0.158	-0.158	0.000	0.000	0.000	0.000
54	H	54	ASP	-1	-0.794	-0.886	19.234	12.105	12.105	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.043	-0.032	22.079	-0.432	-0.432	0.000	0.000	0.000	0.000
56	H	56	ARG	1	0.897	0.948	23.493	-11.716	-11.716	0.000	0.000	0.000	0.000
57	H	57	THR	0	0.001	-0.009	24.112	0.519	0.519	0.000	0.000	0.000	0.000
58	H	58	ASP	-1	-0.894	-0.952	25.345	10.017	10.017	0.000	0.000	0.000	0.000
59	H	59	TYR	0	0.028	0.003	25.956	0.434	0.434	0.000	0.000	0.000	0.000
60	H	60	ASN	0	0.027	0.005	28.003	-0.498	-0.498	0.000	0.000	0.000	0.000
61	H	61	SER	0	0.006	-0.019	29.661	-0.079	-0.079	0.000	0.000	0.000	0.000
62	H	62	ALA	0	0.009	0.016	32.672	-0.230	-0.230	0.000	0.000	0.000	0.000
63	H	63	LEU	0	-0.020	-0.024	28.612	-0.172	-0.172	0.000	0.000	0.000	0.000
64	H	64	LYS	1	0.886	0.961	30.762	-9.745	-9.745	0.000	0.000	0.000	0.000
65	H	65	SER	0	-0.028	-0.016	32.728	0.082	0.082	0.000	0.000	0.000	0.000
66	H	66	ARG	1	0.914	0.966	32.480	-9.261	-9.261	0.000	0.000	0.000	0.000
67	H	67	LEU	0	-0.008	-0.004	25.976	0.125	0.125	0.000	0.000	0.000	0.000
68	H	68	SER	0	-0.046	-0.011	28.344	-0.049	-0.049	0.000	0.000	0.000	0.000
69	H	69	ILE	0	0.007	0.011	22.076	0.302	0.302	0.000	0.000	0.000	0.000
70	H	70	SER	0	0.006	0.013	23.462	-0.174	-0.174	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.864	0.918	18.626	-13.698	-13.698	0.000	0.000	0.000	0.000
72	H	72	ASP	-1	-0.811	-0.911	19.170	12.654	12.654	0.000	0.000	0.000	0.000
73	H	73	THR	0	0.005	-0.015	17.048	0.677	0.677	0.000	0.000	0.000	0.000
74	H	74	SER	0	-0.022	0.009	16.285	0.605	0.605	0.000	0.000	0.000	0.000
75	H	75	LYS	1	0.876	0.942	16.094	-12.155	-12.155	0.000	0.000	0.000	0.000
76	H	76	SER	0	-0.028	0.004	11.446	0.584	0.584	0.000	0.000	0.000	0.000
77	H	77	GLN	0	-0.029	-0.026	13.673	0.304	0.304	0.000	0.000	0.000	0.000
78	H	78	VAL	0	0.002	-0.005	16.053	-0.586	-0.586	0.000	0.000	0.000	0.000
79	H	79	PHE	0	0.008	0.008	18.475	0.260	0.260	0.000	0.000	0.000	0.000
80	H	80	LEU	0	0.000	0.002	21.557	-0.093	-0.093	0.000	0.000	0.000	0.000
81	H	81	LYS	1	0.974	0.977	24.050	-10.008	-10.008	0.000	0.000	0.000	0.000
82	H	82	MET	0	0.028	0.019	27.340	-0.136	-0.136	0.000	0.000	0.000	0.000
83	H	83	ASN	0	-0.041	0.001	29.896	-0.025	-0.025	0.000	0.000	0.000	0.000
84	H	84	SER	0	0.013	0.027	33.480	-0.272	-0.272	0.000	0.000	0.000	0.000
85	H	85	LEU	0	-0.065	-0.039	33.801	0.051	0.051	0.000	0.000	0.000	0.000
86	H	86	GLN	0	0.011	-0.033	35.202	-0.259	-0.259	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.045	0.018	34.834	-0.074	-0.074	0.000	0.000	0.000	0.000
88	H	88	ASH	0	-0.015	0.008	33.992	0.123	0.123	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.785	-0.884	30.223	9.678	9.678	0.000	0.000	0.000	0.000
90	H	90	THR	0	-0.043	-0.005	29.041	0.367	0.367	0.000	0.000	0.000	0.000
91	H	91	ALA	0	-0.010	-0.015	25.698	-0.099	-0.099	0.000	0.000	0.000	0.000
92	H	92	ILE	0	0.013	0.023	20.413	0.085	0.085	0.000	0.000	0.000	0.000
93	H	93	TYR	0	-0.049	-0.066	21.227	-0.129	-0.129	0.000	0.000	0.000	0.000
94	H	94	PHE	0	0.033	0.029	15.983	0.402	0.402	0.000	0.000	0.000	0.000
95	H	96	THR	0	-0.003	-0.011	13.543	1.003	1.003	0.000	0.000	0.000	0.000
96	H	97	ARG	1	0.900	0.935	8.267	-28.315	-28.315	0.000	0.000	0.000	0.000
97	H	98	CYS	0	-0.019	0.026	13.618	0.394	0.394	0.000	0.000	0.000	0.000
98	H	99	ARG	1	0.875	0.936	11.559	-24.202	-24.202	0.000	0.000	0.000	0.000
99	H	100	ARG	1	0.899	0.928	14.306	-19.015	-19.015	0.000	0.000	0.000	0.000
100	H	101	ASP	-1	-0.839	-0.912	14.464	18.797	18.797	0.000	0.000	0.000	0.000
101	H	102	SER	0	-0.039	-0.016	14.840	0.364	0.364	0.000	0.000	0.000	0.000
102	H	103	SER	0	-0.007	-0.012	17.046	-0.504	-0.504	0.000	0.000	0.000	0.000
103	H	104	TYR	0	-0.061	-0.036	17.964	-0.640	-0.640	0.000	0.000	0.000	0.000
104	H	105	VAL	0	0.051	0.040	15.776	-0.404	-0.404	0.000	0.000	0.000	0.000
105	H	106	VAL	0	0.014	-0.010	15.327	0.810	0.810	0.000	0.000	0.000	0.000
106	H	107	ASP	-1	-0.804	-0.886	11.852	24.565	24.565	0.000	0.000	0.000	0.000
107	H	108	ALA	0	-0.021	-0.014	8.913	2.452	2.452	0.000	0.000	0.000	0.000
108	H	109	TRP	0	0.034	0.000	10.416	-2.307	-2.307	0.000	0.000	0.000	0.000
109	H	110	GLY	0	-0.032	0.001	10.933	1.806	1.806	0.000	0.000	0.000	0.000
110	H	111	GLN	0	-0.024	-0.011	12.102	1.401	1.401	0.000	0.000	0.000	0.000
111	H	112	GLY	0	0.050	0.010	14.135	-0.638	-0.638	0.000	0.000	0.000	0.000
112	H	113	ALA	0	-0.066	-0.025	17.567	-0.095	-0.095	0.000	0.000	0.000	0.000
113	H	114	SER	0	-0.015	0.001	19.866	-0.507	-0.507	0.000	0.000	0.000	0.000
114	H	115	VAL	0	0.032	0.010	23.262	-0.055	-0.055	0.000	0.000	0.000	0.000
115	H	116	THR	0	-0.009	-0.010	26.226	-0.251	-0.251	0.000	0.000	0.000	0.000
116	H	117	VAL	0	-0.017	-0.002	29.874	-0.020	-0.020	0.000	0.000	0.000	0.000
117	H	118	SER	0	-0.011	-0.024	32.662	-0.278	-0.278	0.000	0.000	0.000	0.000
118	H	119	SER	0	0.046	0.019	35.837	0.103	0.103	0.000	0.000	0.000	0.000
119	H	120	ALA	0	-0.018	0.001	37.316	-0.064	-0.064	0.000	0.000	0.000	0.000
120	H	121	LYS	1	0.924	0.969	36.777	-7.849	-7.849	0.000	0.000	0.000	0.000
121	H	122	THR	0	0.017	0.004	31.854	0.090	0.090	0.000	0.000	0.000	0.000
122	H	123	THR	0	-0.004	-0.007	34.481	-0.384	-0.384	0.000	0.000	0.000	0.000
123	H	124	PRO	0	0.017	0.021	33.102	0.210	0.210	0.000	0.000	0.000	0.000
124	H	125	LYN	0	0.004	-0.029	28.729	-0.140	-0.140	0.000	0.000	0.000	0.000
125	H	126	LEU	0	0.017	0.029	33.648	-0.100	-0.100	0.000	0.000	0.000	0.000
126	H	127	VAL	0	-0.012	-0.003	32.260	-0.001	-0.001	0.000	0.000	0.000	0.000
127	H	128	TYR	0	0.025	-0.013	35.123	-0.251	-0.251	0.000	0.000	0.000	0.000
128	H	129	PRO	0	-0.018	-0.006	35.961	0.271	0.271	0.000	0.000	0.000	0.000
129	H	130	LEU	0	-0.011	-0.009	36.976	-0.252	-0.252	0.000	0.000	0.000	0.000
130	H	131	ALA	0	0.044	0.015	37.875	0.225	0.225	0.000	0.000	0.000	0.000
131	H	132	PRO	0	0.025	0.028	39.983	-0.217	-0.217	0.000	0.000	0.000	0.000
132	H	141	VAL	0	0.003	-0.009	36.020	-0.060	-0.060	0.000	0.000	0.000	0.000
133	H	142	THR	0	-0.033	-0.011	35.621	0.321	0.321	0.000	0.000	0.000	0.000
134	H	143	LEU	0	0.011	0.003	34.438	-0.292	-0.292	0.000	0.000	0.000	0.000
135	H	144	GLY	0	0.053	0.024	33.730	0.352	0.352	0.000	0.000	0.000	0.000
136	H	145	CYS	0	-0.029	-0.005	28.209	0.116	0.116	0.000	0.000	0.000	0.000
137	H	146	LEU	0	0.012	0.001	34.032	0.076	0.076	0.000	0.000	0.000	0.000
138	H	147	VAL	0	-0.005	-0.013	30.699	-0.121	-0.121	0.000	0.000	0.000	0.000
139	H	148	LYS	1	0.989	0.979	33.959	-7.783	-7.783	0.000	0.000	0.000	0.000
140	H	149	GLY	0	0.052	0.026	36.599	0.006	0.006	0.000	0.000	0.000	0.000
141	H	150	TYR	0	0.039	0.035	30.394	-0.116	-0.116	0.000	0.000	0.000	0.000
142	H	151	PHE	0	0.018	0.027	33.085	-0.062	-0.062	0.000	0.000	0.000	0.000
143	H	152	PRO	0	-0.046	-0.018	29.227	-0.075	-0.075	0.000	0.000	0.000	0.000
144	H	153	GLU	-1	-0.803	-0.915	27.594	11.008	11.008	0.000	0.000	0.000	0.000
145	H	154	PRO	0	-0.027	-0.012	23.370	0.067	0.067	0.000	0.000	0.000	0.000
146	H	155	VAL	0	0.006	-0.020	26.234	-0.132	-0.132	0.000	0.000	0.000	0.000
147	H	156	THR	0	-0.039	-0.013	20.597	0.446	0.446	0.000	0.000	0.000	0.000
148	H	157	VAL	0	-0.011	-0.024	23.947	-0.400	-0.400	0.000	0.000	0.000	0.000
149	H	158	THR	0	-0.005	0.008	21.048	0.307	0.307	0.000	0.000	0.000	0.000
150	H	159	TRP	0	0.011	-0.004	23.984	-0.341	-0.341	0.000	0.000	0.000	0.000
151	H	160	ASN	0	-0.039	-0.017	24.456	-0.131	-0.131	0.000	0.000	0.000	0.000
152	H	161	SER	0	0.001	0.015	20.010	0.506	0.506	0.000	0.000	0.000	0.000
153	H	169	HIS	0	0.015	0.006	28.260	0.376	0.376	0.000	0.000	0.000	0.000
154	H	170	THR	0	0.018	-0.017	26.810	-0.461	-0.461	0.000	0.000	0.000	0.000
155	H	171	PHE	0	-0.035	-0.005	28.879	0.196	0.196	0.000	0.000	0.000	0.000
156	H	172	PRO	0	0.019	-0.001	30.118	0.136	0.136	0.000	0.000	0.000	0.000
157	H	173	ALA	0	-0.004	0.008	30.993	-0.296	-0.296	0.000	0.000	0.000	0.000
158	H	174	VAL	0	0.004	-0.003	32.787	-0.078	-0.078	0.000	0.000	0.000	0.000
159	H	175	LEU	0	-0.034	-0.014	36.117	-0.023	-0.023	0.000	0.000	0.000	0.000
160	H	176	GLN	0	-0.027	-0.028	37.754	-0.075	-0.075	0.000	0.000	0.000	0.000
161	H	177	SER	0	0.018	0.004	41.085	-0.038	-0.038	0.000	0.000	0.000	0.000
162	H	178	GLY	0	0.010	0.013	39.566	-0.067	-0.067	0.000	0.000	0.000	0.000
163	H	179	LEU	0	-0.048	-0.012	37.189	0.200	0.200	0.000	0.000	0.000	0.000
164	H	180	TYR	0	0.005	-0.008	32.747	-0.116	-0.116	0.000	0.000	0.000	0.000
165	H	181	THR	0	-0.034	-0.017	35.399	-0.111	-0.111	0.000	0.000	0.000	0.000
166	H	182	LEU	0	0.019	0.025	28.539	0.046	0.046	0.000	0.000	0.000	0.000
167	H	183	THR	0	-0.011	-0.027	32.348	-0.306	-0.306	0.000	0.000	0.000	0.000
168	H	184	SER	0	-0.002	0.020	29.300	0.169	0.169	0.000	0.000	0.000	0.000
169	H	185	SER	0	-0.011	-0.020	31.197	-0.342	-0.342	0.000	0.000	0.000	0.000
170	H	186	VAL	0	-0.005	0.020	28.640	0.297	0.297	0.000	0.000	0.000	0.000
171	H	187	THR	0	0.042	0.017	30.724	-0.354	-0.354	0.000	0.000	0.000	0.000
172	H	196	VAL	0	0.007	-0.002	30.352	0.099	0.099	0.000	0.000	0.000	0.000
173	H	197	THR	0	-0.020	-0.038	28.520	-0.218	-0.218	0.000	0.000	0.000	0.000
174	H	199	ASN	0	-0.005	-0.013	24.557	-0.191	-0.191	0.000	0.000	0.000	0.000
175	H	200	VAL	0	-0.003	-0.003	25.583	0.292	0.292	0.000	0.000	0.000	0.000
176	H	201	ALA	0	0.039	0.019	23.718	-0.094	-0.094	0.000	0.000	0.000	0.000
177	H	202	HIS	0	-0.024	-0.006	25.737	-0.088	-0.088	0.000	0.000	0.000	0.000
178	H	203	PRO	0	0.054	0.020	23.199	-0.280	-0.280	0.000	0.000	0.000	0.000
179	H	204	ALA	0	0.018	0.023	25.521	-0.166	-0.166	0.000	0.000	0.000	0.000
180	H	205	SER	0	0.012	0.017	28.287	-0.346	-0.346	0.000	0.000	0.000	0.000
181	H	206	SER	0	-0.064	-0.025	27.185	-0.119	-0.119	0.000	0.000	0.000	0.000
182	H	207	THR	0	-0.050	-0.018	28.260	-0.146	-0.146	0.000	0.000	0.000	0.000
183	H	208	LYS	1	0.927	0.929	24.727	-11.323	-11.323	0.000	0.000	0.000	0.000
184	H	209	VAL	0	-0.013	-0.027	27.458	-0.442	-0.442	0.000	0.000	0.000	0.000
185	H	210	ASP	-1	-0.776	-0.828	26.916	11.593	11.593	0.000	0.000	0.000	0.000
186	H	211	LYS	1	0.856	0.964	29.791	-9.062	-9.062	0.000	0.000	0.000	0.000
187	H	212	LYS	1	0.914	0.975	31.523	-9.577	-9.577	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:1:GLU)