FMO DATABASE

FMODB ID: N965Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1844838.953252
FMO2-HF: Nuclear repulsion	1772309.837
FMO2-HF: Total energy	-72529.116251
FMO2-MP2: Total energy	-72739.111494

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.
-85.906	-84.146	-0.017	-0.867	-0.876	0.004

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 : -0.934 / q_NPA : -0.968

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	0.862	0.916	3.843	-30.466	-28.793	-0.015	-0.827	-0.831	0.004
4	H	4	LEU	0	0.023	0.014	6.465	-1.958	-1.958	0.000	0.000	0.000	0.000
5	H	5	GLN	0	-0.012	-0.001	10.239	0.361	0.361	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.745	-0.885	12.382	18.607	18.607	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.031	-0.015	16.163	-0.118	-0.118	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.026	0.004	18.638	-0.376	-0.376	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.022	-0.022	22.281	-0.021	-0.021	0.000	0.000	0.000	0.000
10	H	10	SER	0	0.038	0.013	23.839	-0.070	-0.070	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.048	-0.009	25.908	-0.157	-0.157	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.034	-0.011	28.984	-0.078	-0.078	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.028	0.015	31.810	-0.206	-0.206	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.034	-0.002	35.347	0.106	0.106	0.000	0.000	0.000	0.000
15	H	15	SER	0	-0.025	-0.005	36.993	-0.210	-0.210	0.000	0.000	0.000	0.000
16	H	16	GLN	0	-0.006	0.026	33.883	-0.048	-0.048	0.000	0.000	0.000	0.000
17	H	17	THR	0	-0.037	-0.050	30.325	-0.006	-0.006	0.000	0.000	0.000	0.000
18	H	18	LEU	0	0.019	0.031	25.677	0.082	0.082	0.000	0.000	0.000	0.000
19	H	19	SER	0	-0.009	-0.026	25.834	-0.081	-0.081	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.018	0.040	20.875	0.148	0.148	0.000	0.000	0.000	0.000
21	H	21	THR	0	-0.040	-0.047	17.667	-0.338	-0.338	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.066	-0.004	14.384	0.450	0.450	0.000	0.000	0.000	0.000
23	H	23	THR	0	0.027	0.031	11.735	-0.806	-0.806	0.000	0.000	0.000	0.000
24	H	24	VAL	0	-0.014	-0.013	10.012	0.988	0.988	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.018	0.012	5.355	-0.970	-0.970	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.083	0.032	4.592	1.895	1.871	-0.001	-0.031	0.056	0.000
27	H	27	PHE	0	-0.037	-0.023	5.214	-0.394	-0.283	-0.001	-0.009	-0.101	0.000
28	H	28	SER	0	0.066	0.042	8.482	-1.195	-1.195	0.000	0.000	0.000	0.000
29	H	29	LEU	0	0.055	0.020	12.127	-0.348	-0.348	0.000	0.000	0.000	0.000
30	H	30	THR	0	0.019	-0.001	15.065	-0.550	-0.550	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.054	-0.022	13.458	-0.354	-0.354	0.000	0.000	0.000	0.000
32	H	32	ASN	0	-0.023	-0.010	11.554	1.503	1.503	0.000	0.000	0.000	0.000
33	H	33	SER	0	-0.019	0.000	14.932	-0.863	-0.863	0.000	0.000	0.000	0.000
34	H	34	VAL	0	0.026	0.011	13.727	1.051	1.051	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.007	0.007	16.353	-1.462	-1.462	0.000	0.000	0.000	0.000
36	H	36	TRP	0	0.005	-0.003	17.818	0.914	0.914	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.016	-0.003	19.363	-0.659	-0.659	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.788	0.866	20.638	-10.240	-10.240	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.002	-0.011	22.399	0.372	0.372	0.000	0.000	0.000	0.000
40	H	40	PRO	0	0.025	0.015	24.678	0.102	0.102	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.011	0.013	27.561	0.165	0.165	0.000	0.000	0.000	0.000
42	H	42	GLY	0	-0.012	-0.009	28.211	-0.378	-0.378	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.020	-0.003	29.292	-0.107	-0.107	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.035	0.017	26.300	0.343	0.343	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.023	-0.016	20.742	0.048	0.048	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.785	-0.873	24.558	10.226	10.226	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.012	-0.007	21.670	0.101	0.101	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.019	-0.002	22.977	-0.691	-0.691	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.041	0.004	23.594	-0.588	-0.588	0.000	0.000	0.000	0.000
50	H	50	GLY	0	0.018	0.010	21.228	0.680	0.680	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.047	-0.001	19.183	-0.592	-0.592	0.000	0.000	0.000	0.000
52	H	52	TRP	0	0.024	-0.018	19.506	1.142	1.142	0.000	0.000	0.000	0.000
53	H	53	GLY	0	0.044	0.033	18.335	-0.156	-0.156	0.000	0.000	0.000	0.000
54	H	54	ASP	-1	-0.791	-0.889	19.219	12.169	12.169	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.039	-0.021	22.052	-0.442	-0.442	0.000	0.000	0.000	0.000
56	H	56	ARG	1	0.887	0.943	23.479	-11.865	-11.865	0.000	0.000	0.000	0.000
57	H	57	THR	0	-0.001	-0.008	23.928	0.458	0.458	0.000	0.000	0.000	0.000
58	H	58	ASP	-1	-0.868	-0.930	25.346	9.955	9.955	0.000	0.000	0.000	0.000
59	H	59	TYR	0	0.017	-0.003	25.956	0.433	0.433	0.000	0.000	0.000	0.000
60	H	60	ASN	0	0.012	0.008	27.980	-0.506	-0.506	0.000	0.000	0.000	0.000
61	H	61	SER	0	-0.008	-0.027	29.624	-0.099	-0.099	0.000	0.000	0.000	0.000
62	H	62	ALA	0	0.012	0.015	32.625	-0.233	-0.233	0.000	0.000	0.000	0.000
63	H	63	LEU	0	-0.027	-0.025	28.345	-0.178	-0.178	0.000	0.000	0.000	0.000
64	H	64	LYS	1	0.867	0.944	30.800	-9.738	-9.738	0.000	0.000	0.000	0.000
65	H	65	SER	0	-0.018	-0.008	32.728	0.084	0.084	0.000	0.000	0.000	0.000
66	H	66	ARG	1	0.885	0.949	32.219	-9.345	-9.345	0.000	0.000	0.000	0.000
67	H	67	LEU	0	-0.027	-0.008	25.785	0.133	0.133	0.000	0.000	0.000	0.000
68	H	68	SER	0	-0.039	-0.010	28.344	-0.044	-0.044	0.000	0.000	0.000	0.000
69	H	69	ILE	0	0.009	0.013	22.046	0.316	0.316	0.000	0.000	0.000	0.000
70	H	70	SER	0	0.003	0.009	23.471	-0.164	-0.164	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.879	0.923	19.012	-13.624	-13.624	0.000	0.000	0.000	0.000
72	H	72	ASP	-1	-0.772	-0.857	19.316	12.671	12.671	0.000	0.000	0.000	0.000
73	H	73	THR	0	0.003	-0.015	17.196	0.628	0.628	0.000	0.000	0.000	0.000
74	H	74	SER	0	-0.043	-0.009	16.447	0.584	0.584	0.000	0.000	0.000	0.000
75	H	75	LYS	1	0.850	0.897	16.251	-12.125	-12.125	0.000	0.000	0.000	0.000
76	H	76	SER	0	-0.025	0.008	11.604	0.531	0.531	0.000	0.000	0.000	0.000
77	H	77	GLN	0	-0.037	-0.034	13.816	0.265	0.265	0.000	0.000	0.000	0.000
78	H	78	VAL	0	-0.003	-0.007	16.396	-0.594	-0.594	0.000	0.000	0.000	0.000
79	H	79	PHE	0	0.011	0.007	18.532	0.244	0.244	0.000	0.000	0.000	0.000
80	H	80	LEU	0	0.011	0.006	21.612	-0.076	-0.076	0.000	0.000	0.000	0.000
81	H	81	LYS	1	0.945	0.962	24.050	-10.071	-10.071	0.000	0.000	0.000	0.000
82	H	82	MET	0	0.043	0.030	27.290	-0.110	-0.110	0.000	0.000	0.000	0.000
83	H	83	ASN	0	-0.042	-0.008	29.896	-0.089	-0.089	0.000	0.000	0.000	0.000
84	H	84	SER	0	0.043	0.027	33.480	-0.236	-0.236	0.000	0.000	0.000	0.000
85	H	85	LEU	0	-0.058	-0.019	33.739	0.044	0.044	0.000	0.000	0.000	0.000
86	H	86	GLN	0	0.007	-0.032	35.175	-0.236	-0.236	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.032	0.011	34.880	-0.057	-0.057	0.000	0.000	0.000	0.000
88	H	88	ASH	0	-0.009	-0.007	33.991	0.129	0.129	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.773	-0.857	30.251	9.763	9.763	0.000	0.000	0.000	0.000
90	H	90	THR	0	-0.017	0.017	29.037	0.408	0.408	0.000	0.000	0.000	0.000
91	H	91	ALA	0	-0.011	-0.013	25.716	-0.099	-0.099	0.000	0.000	0.000	0.000
92	H	92	ILE	0	0.006	0.019	20.348	0.090	0.090	0.000	0.000	0.000	0.000
93	H	93	TYR	0	-0.023	-0.049	21.223	-0.100	-0.100	0.000	0.000	0.000	0.000
94	H	94	PHE	0	0.037	0.025	16.249	0.481	0.481	0.000	0.000	0.000	0.000
95	H	96	THR	0	0.001	-0.009	13.504	0.936	0.936	0.000	0.000	0.000	0.000
96	H	97	ARG	1	0.842	0.879	8.518	-28.317	-28.317	0.000	0.000	0.000	0.000
97	H	98	CYS	0	-0.026	0.026	13.618	0.454	0.454	0.000	0.000	0.000	0.000
98	H	99	ARG	1	0.877	0.940	11.327	-24.838	-24.838	0.000	0.000	0.000	0.000
99	H	100	ARG	1	0.892	0.925	14.225	-19.071	-19.071	0.000	0.000	0.000	0.000
100	H	101	ASP	-1	-0.834	-0.913	14.408	18.921	18.921	0.000	0.000	0.000	0.000
101	H	102	SER	0	-0.038	-0.015	14.886	0.357	0.357	0.000	0.000	0.000	0.000
102	H	103	SER	0	-0.009	-0.013	17.046	-0.491	-0.491	0.000	0.000	0.000	0.000
103	H	104	TYR	0	-0.061	-0.037	17.933	-0.411	-0.411	0.000	0.000	0.000	0.000
104	H	105	VAL	0	0.056	0.042	15.776	-0.385	-0.385	0.000	0.000	0.000	0.000
105	H	106	VAL	0	0.016	-0.017	15.136	0.820	0.820	0.000	0.000	0.000	0.000
106	H	107	ASP	-1	-0.781	-0.852	11.229	26.244	26.244	0.000	0.000	0.000	0.000
107	H	108	ALA	0	-0.002	0.003	8.894	2.395	2.395	0.000	0.000	0.000	0.000
108	H	109	TRP	0	0.021	-0.013	10.383	-2.468	-2.468	0.000	0.000	0.000	0.000
109	H	110	GLY	0	-0.014	0.007	10.921	1.822	1.822	0.000	0.000	0.000	0.000
110	H	111	GLN	0	-0.021	-0.003	12.085	1.421	1.421	0.000	0.000	0.000	0.000
111	H	112	GLY	0	0.028	0.010	14.146	-0.723	-0.723	0.000	0.000	0.000	0.000
112	H	113	ALA	0	-0.045	-0.017	17.574	-0.096	-0.096	0.000	0.000	0.000	0.000
113	H	114	SER	0	-0.018	-0.001	19.895	-0.490	-0.490	0.000	0.000	0.000	0.000
114	H	115	VAL	0	0.016	0.006	23.280	-0.059	-0.059	0.000	0.000	0.000	0.000
115	H	116	THR	0	-0.011	-0.003	26.258	-0.245	-0.245	0.000	0.000	0.000	0.000
116	H	117	VAL	0	-0.013	-0.005	29.902	-0.028	-0.028	0.000	0.000	0.000	0.000
117	H	118	SER	0	-0.003	-0.018	32.700	-0.274	-0.274	0.000	0.000	0.000	0.000
118	H	119	SER	0	0.034	0.015	35.875	0.105	0.105	0.000	0.000	0.000	0.000
119	H	120	ALA	0	-0.015	0.004	37.447	-0.065	-0.065	0.000	0.000	0.000	0.000
120	H	121	LYS	1	0.928	0.957	36.822	-7.829	-7.829	0.000	0.000	0.000	0.000
121	H	122	THR	0	0.017	0.003	31.857	0.088	0.088	0.000	0.000	0.000	0.000
122	H	123	THR	0	-0.005	-0.002	34.550	-0.373	-0.373	0.000	0.000	0.000	0.000
123	H	124	PRO	0	0.020	0.037	33.125	0.202	0.202	0.000	0.000	0.000	0.000
124	H	125	LYN	0	0.009	-0.031	28.844	-0.137	-0.137	0.000	0.000	0.000	0.000
125	H	126	LEU	0	0.010	0.028	33.661	-0.085	-0.085	0.000	0.000	0.000	0.000
126	H	127	VAL	0	-0.011	-0.005	32.237	0.003	0.003	0.000	0.000	0.000	0.000
127	H	128	TYR	0	0.015	-0.011	35.117	-0.197	-0.197	0.000	0.000	0.000	0.000
128	H	129	PRO	0	-0.015	0.001	35.934	0.280	0.280	0.000	0.000	0.000	0.000
129	H	130	LEU	0	-0.007	-0.013	36.942	-0.252	-0.252	0.000	0.000	0.000	0.000
130	H	131	ALA	0	0.034	0.010	37.830	0.225	0.225	0.000	0.000	0.000	0.000
131	H	132	PRO	0	0.028	0.029	39.899	-0.216	-0.216	0.000	0.000	0.000	0.000
132	H	141	VAL	0	-0.006	-0.016	36.013	-0.052	-0.052	0.000	0.000	0.000	0.000
133	H	142	THR	0	-0.015	-0.004	35.543	0.327	0.327	0.000	0.000	0.000	0.000
134	H	143	LEU	0	0.000	0.002	34.278	-0.299	-0.299	0.000	0.000	0.000	0.000
135	H	144	GLY	0	0.054	0.024	33.680	0.353	0.353	0.000	0.000	0.000	0.000
136	H	145	CYS	0	-0.055	-0.013	28.193	0.152	0.152	0.000	0.000	0.000	0.000
137	H	146	LEU	0	0.033	0.010	33.990	0.099	0.099	0.000	0.000	0.000	0.000
138	H	147	VAL	0	-0.003	-0.011	30.626	-0.118	-0.118	0.000	0.000	0.000	0.000
139	H	148	LYS	1	0.929	0.950	33.940	-7.840	-7.840	0.000	0.000	0.000	0.000
140	H	149	GLY	0	0.041	0.021	36.600	0.001	0.001	0.000	0.000	0.000	0.000
141	H	150	TYR	0	0.014	-0.006	30.216	-0.141	-0.141	0.000	0.000	0.000	0.000
142	H	151	PHE	0	0.033	0.031	33.091	-0.061	-0.061	0.000	0.000	0.000	0.000
143	H	152	PRO	0	-0.060	-0.018	29.135	-0.070	-0.070	0.000	0.000	0.000	0.000
144	H	153	GLU	-1	-0.784	-0.887	27.668	10.952	10.952	0.000	0.000	0.000	0.000
145	H	154	PRO	0	-0.024	-0.010	23.382	0.063	0.063	0.000	0.000	0.000	0.000
146	H	155	VAL	0	0.013	-0.015	26.231	-0.126	-0.126	0.000	0.000	0.000	0.000
147	H	156	THR	0	-0.036	-0.010	20.619	0.447	0.447	0.000	0.000	0.000	0.000
148	H	157	VAL	0	-0.023	-0.031	23.930	-0.397	-0.397	0.000	0.000	0.000	0.000
149	H	158	THR	0	0.009	0.015	21.002	0.330	0.330	0.000	0.000	0.000	0.000
150	H	159	TRP	0	0.006	-0.008	23.941	-0.356	-0.356	0.000	0.000	0.000	0.000
151	H	160	ASN	0	-0.049	-0.024	24.415	-0.131	-0.131	0.000	0.000	0.000	0.000
152	H	161	SER	0	0.015	0.017	19.984	0.437	0.437	0.000	0.000	0.000	0.000
153	H	169	HIS	0	0.007	0.002	28.194	0.381	0.381	0.000	0.000	0.000	0.000
154	H	170	THR	0	0.012	-0.019	26.461	-0.455	-0.455	0.000	0.000	0.000	0.000
155	H	171	PHE	0	-0.020	0.005	28.819	0.201	0.201	0.000	0.000	0.000	0.000
156	H	172	PRO	0	0.019	-0.003	30.132	0.127	0.127	0.000	0.000	0.000	0.000
157	H	173	ALA	0	0.001	0.009	30.954	-0.303	-0.303	0.000	0.000	0.000	0.000
158	H	174	VAL	0	-0.007	-0.006	32.751	-0.078	-0.078	0.000	0.000	0.000	0.000
159	H	175	LEU	0	-0.036	-0.014	36.183	-0.029	-0.029	0.000	0.000	0.000	0.000
160	H	176	GLN	0	-0.031	-0.033	37.736	-0.126	-0.126	0.000	0.000	0.000	0.000
161	H	177	SER	0	0.024	0.006	41.071	-0.031	-0.031	0.000	0.000	0.000	0.000
162	H	178	GLY	0	0.015	0.015	39.573	-0.069	-0.069	0.000	0.000	0.000	0.000
163	H	179	LEU	0	-0.039	-0.008	37.198	0.205	0.205	0.000	0.000	0.000	0.000
164	H	180	TYR	0	0.027	-0.001	33.008	-0.135	-0.135	0.000	0.000	0.000	0.000
165	H	181	THR	0	-0.025	-0.011	35.374	-0.190	-0.190	0.000	0.000	0.000	0.000
166	H	182	LEU	0	0.029	0.026	28.690	0.044	0.044	0.000	0.000	0.000	0.000
167	H	183	THR	0	0.000	-0.012	32.317	-0.280	-0.280	0.000	0.000	0.000	0.000
168	H	184	SER	0	-0.003	0.017	29.274	0.164	0.164	0.000	0.000	0.000	0.000
169	H	185	SER	0	-0.010	-0.010	31.125	-0.337	-0.337	0.000	0.000	0.000	0.000
170	H	186	VAL	0	-0.006	0.012	28.587	0.291	0.291	0.000	0.000	0.000	0.000
171	H	187	THR	0	0.042	0.018	30.638	-0.336	-0.336	0.000	0.000	0.000	0.000
172	H	196	VAL	0	0.006	-0.004	30.301	0.090	0.090	0.000	0.000	0.000	0.000
173	H	197	THR	0	-0.017	-0.024	28.273	-0.228	-0.228	0.000	0.000	0.000	0.000
174	H	199	ASN	0	-0.015	-0.020	24.574	-0.077	-0.077	0.000	0.000	0.000	0.000
175	H	200	VAL	0	0.000	-0.010	25.567	0.290	0.290	0.000	0.000	0.000	0.000
176	H	201	ALA	0	0.040	0.023	23.686	-0.099	-0.099	0.000	0.000	0.000	0.000
177	H	202	HIS	0	0.004	0.006	25.750	0.010	0.010	0.000	0.000	0.000	0.000
178	H	203	PRO	0	0.050	0.020	23.187	-0.281	-0.281	0.000	0.000	0.000	0.000
179	H	204	ALA	0	0.016	0.024	25.563	-0.172	-0.172	0.000	0.000	0.000	0.000
180	H	205	SER	0	0.001	0.007	28.335	-0.350	-0.350	0.000	0.000	0.000	0.000
181	H	206	SER	0	-0.068	-0.024	27.241	-0.125	-0.125	0.000	0.000	0.000	0.000
182	H	207	THR	0	-0.069	-0.032	28.317	-0.152	-0.152	0.000	0.000	0.000	0.000
183	H	208	LYS	1	0.935	0.932	25.029	-11.247	-11.247	0.000	0.000	0.000	0.000
184	H	209	VAL	0	0.015	-0.011	27.487	-0.438	-0.438	0.000	0.000	0.000	0.000
185	H	210	ASP	-1	-0.787	-0.826	26.950	11.543	11.543	0.000	0.000	0.000	0.000
186	H	211	LYS	1	0.846	0.951	29.790	-9.044	-9.044	0.000	0.000	0.000	0.000
187	H	212	LYS	1	0.926	0.980	31.388	-9.616	-9.616	0.000	0.000	0.000	0.000

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