FMO DATABASE

FMODB ID: JLKJ9

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	OptAll
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	-1844768.90218
FMO2-HF: Nuclear repulsion	1772238.997563
FMO2-HF: Total energy	-72529.904616
FMO2-MP2: Total energy	-72739.896269

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.
-85.141	-83.463	-0.008	-0.748	-0.921	0.003

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 : -0.914 / q_NPA : -0.963

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	0.860	0.923	3.855	-30.567	-29.088	-0.007	-0.665	-0.807	0.003
4	H	4	LEU	0	0.021	0.014	6.291	-1.914	-1.914	0.000	0.000	0.000	0.000
5	H	5	GLN	0	0.002	0.015	10.039	0.311	0.311	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.737	-0.874	12.043	18.624	18.624	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.028	-0.027	15.871	-0.063	-0.063	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.011	-0.007	18.507	-0.278	-0.278	0.000	0.000	0.000	0.000
9	H	9	PRO	0	-0.014	-0.016	22.335	0.066	0.066	0.000	0.000	0.000	0.000
10	H	10	SER	0	0.040	0.021	23.980	-0.026	-0.026	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.050	-0.009	26.048	-0.154	-0.154	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.035	-0.011	29.071	-0.050	-0.050	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.017	0.011	31.909	-0.182	-0.182	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.050	0.000	35.314	0.126	0.126	0.000	0.000	0.000	0.000
15	H	15	SER	0	-0.020	-0.006	37.486	-0.155	-0.155	0.000	0.000	0.000	0.000
16	H	16	GLN	0	0.013	0.037	33.937	-0.073	-0.073	0.000	0.000	0.000	0.000
17	H	17	THR	0	-0.038	-0.049	30.251	-0.059	-0.059	0.000	0.000	0.000	0.000
18	H	18	LEU	0	0.046	0.057	25.689	0.104	0.104	0.000	0.000	0.000	0.000
19	H	19	SER	0	-0.010	-0.029	26.157	-0.072	-0.072	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.017	0.014	21.044	0.121	0.121	0.000	0.000	0.000	0.000
21	H	21	THR	0	-0.007	-0.011	17.549	-0.284	-0.284	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.064	-0.005	14.394	0.293	0.293	0.000	0.000	0.000	0.000
23	H	23	THR	0	-0.001	0.005	11.695	-0.991	-0.991	0.000	0.000	0.000	0.000
24	H	24	VAL	0	-0.012	-0.010	9.785	1.032	1.032	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.035	0.025	4.805	-1.173	-1.173	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.092	0.044	4.161	1.695	1.736	0.000	-0.066	0.026	0.000
27	H	27	PHE	0	-0.041	-0.030	4.807	-1.031	-0.873	-0.001	-0.017	-0.140	0.000
28	H	28	SER	0	0.034	0.026	8.211	-0.987	-0.987	0.000	0.000	0.000	0.000
29	H	29	LEU	0	0.032	0.001	11.851	-0.529	-0.529	0.000	0.000	0.000	0.000
30	H	30	THR	0	0.023	0.000	14.911	-0.493	-0.493	0.000	0.000	0.000	0.000
31	H	31	SER	0	-0.018	0.001	13.492	-0.383	-0.383	0.000	0.000	0.000	0.000
32	H	32	ASN	0	-0.024	-0.001	11.346	1.561	1.561	0.000	0.000	0.000	0.000
33	H	33	SER	0	-0.030	-0.008	14.706	-1.102	-1.102	0.000	0.000	0.000	0.000
34	H	34	VAL	0	0.021	0.000	13.731	1.178	1.178	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.021	0.009	16.342	-1.533	-1.533	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.004	0.011	17.687	0.993	0.993	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.004	-0.011	19.160	-0.700	-0.700	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.760	0.847	20.658	-10.410	-10.410	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.002	-0.005	22.556	0.384	0.384	0.000	0.000	0.000	0.000
40	H	40	PRO	0	0.036	0.024	24.578	0.091	0.091	0.000	0.000	0.000	0.000
41	H	41	PRO	0	-0.005	-0.001	27.720	0.181	0.181	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.008	0.000	28.344	-0.365	-0.365	0.000	0.000	0.000	0.000
43	H	43	GLN	0	-0.031	-0.003	28.630	-0.230	-0.230	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.038	0.020	26.616	0.384	0.384	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.016	-0.013	20.666	0.035	0.035	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.790	-0.875	24.428	10.212	10.212	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.003	0.000	21.368	0.108	0.108	0.000	0.000	0.000	0.000
48	H	48	MET	0	-0.012	-0.003	22.969	-0.725	-0.725	0.000	0.000	0.000	0.000
49	H	49	GLY	0	0.066	0.018	23.558	-0.606	-0.606	0.000	0.000	0.000	0.000
50	H	50	GLY	0	-0.016	0.006	21.132	0.694	0.694	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.050	-0.006	18.904	-0.661	-0.661	0.000	0.000	0.000	0.000
52	H	52	TRP	0	0.034	0.003	19.319	1.110	1.110	0.000	0.000	0.000	0.000
53	H	53	GLY	0	0.053	0.036	18.457	0.010	0.010	0.000	0.000	0.000	0.000
54	H	54	ASP	-1	-0.797	-0.880	19.332	12.228	12.228	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.045	-0.027	21.970	-0.417	-0.417	0.000	0.000	0.000	0.000
56	H	56	ARG	1	0.891	0.928	23.242	-11.906	-11.906	0.000	0.000	0.000	0.000
57	H	57	THR	0	-0.003	-0.010	23.712	0.445	0.445	0.000	0.000	0.000	0.000
58	H	58	ASP	-1	-0.850	-0.901	25.217	9.944	9.944	0.000	0.000	0.000	0.000
59	H	59	TYR	0	0.004	-0.025	25.625	0.533	0.533	0.000	0.000	0.000	0.000
60	H	60	ASN	0	-0.009	-0.014	27.831	-0.647	-0.647	0.000	0.000	0.000	0.000
61	H	61	SER	0	0.018	-0.014	29.402	-0.065	-0.065	0.000	0.000	0.000	0.000
62	H	62	ALA	0	0.003	0.020	32.721	-0.254	-0.254	0.000	0.000	0.000	0.000
63	H	63	LEU	0	-0.042	-0.026	28.233	-0.106	-0.106	0.000	0.000	0.000	0.000
64	H	64	LYS	1	0.849	0.920	30.816	-9.789	-9.789	0.000	0.000	0.000	0.000
65	H	65	SER	0	0.003	0.015	32.424	0.000	0.000	0.000	0.000	0.000	0.000
66	H	66	ARG	1	0.847	0.914	32.433	-9.367	-9.367	0.000	0.000	0.000	0.000
67	H	67	LEU	0	-0.042	-0.012	25.698	0.135	0.135	0.000	0.000	0.000	0.000
68	H	68	SER	0	-0.027	0.002	28.117	-0.090	-0.090	0.000	0.000	0.000	0.000
69	H	69	ILE	0	0.017	0.008	21.707	0.311	0.311	0.000	0.000	0.000	0.000
70	H	70	SER	0	-0.010	0.001	22.900	-0.240	-0.240	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.879	0.932	18.777	-13.652	-13.652	0.000	0.000	0.000	0.000
72	H	72	ASP	-1	-0.775	-0.844	18.886	12.914	12.914	0.000	0.000	0.000	0.000
73	H	73	THR	0	-0.003	-0.019	16.691	0.709	0.709	0.000	0.000	0.000	0.000
74	H	74	SER	0	-0.036	-0.028	15.748	0.712	0.712	0.000	0.000	0.000	0.000
75	H	75	LYS	1	0.855	0.914	16.207	-12.656	-12.656	0.000	0.000	0.000	0.000
76	H	76	SER	0	-0.015	-0.001	10.669	0.459	0.459	0.000	0.000	0.000	0.000
77	H	77	GLN	0	-0.025	-0.026	13.269	0.186	0.186	0.000	0.000	0.000	0.000
78	H	78	VAL	0	-0.010	-0.012	16.016	-0.578	-0.578	0.000	0.000	0.000	0.000
79	H	79	PHE	0	-0.006	-0.008	18.220	0.258	0.258	0.000	0.000	0.000	0.000
80	H	80	LEU	0	0.028	0.013	21.366	-0.069	-0.069	0.000	0.000	0.000	0.000
81	H	81	LYS	1	0.926	0.956	23.737	-10.239	-10.239	0.000	0.000	0.000	0.000
82	H	82	MET	0	0.031	0.017	27.459	-0.042	-0.042	0.000	0.000	0.000	0.000
83	H	83	ASN	0	-0.024	0.008	29.993	-0.146	-0.146	0.000	0.000	0.000	0.000
84	H	84	SER	0	-0.007	0.000	33.606	-0.116	-0.116	0.000	0.000	0.000	0.000
85	H	85	LEU	0	-0.040	-0.021	33.517	0.220	0.220	0.000	0.000	0.000	0.000
86	H	86	GLN	0	0.006	-0.026	35.559	-0.208	-0.208	0.000	0.000	0.000	0.000
87	H	87	THR	0	0.019	0.004	34.991	-0.051	-0.051	0.000	0.000	0.000	0.000
88	H	88	ASH	0	0.012	-0.002	33.659	0.200	0.200	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.744	-0.822	30.173	9.771	9.771	0.000	0.000	0.000	0.000
90	H	90	THR	0	-0.016	0.008	28.975	0.425	0.425	0.000	0.000	0.000	0.000
91	H	91	ALA	0	-0.002	-0.003	25.697	-0.121	-0.121	0.000	0.000	0.000	0.000
92	H	92	ILE	0	0.003	0.018	20.274	0.086	0.086	0.000	0.000	0.000	0.000
93	H	93	TYR	0	-0.010	-0.035	21.397	-0.037	-0.037	0.000	0.000	0.000	0.000
94	H	94	PHE	0	0.045	0.013	16.182	0.473	0.473	0.000	0.000	0.000	0.000
95	H	96	THR	0	-0.007	-0.017	13.404	1.048	1.048	0.000	0.000	0.000	0.000
96	H	97	ARG	1	0.836	0.885	8.290	-28.662	-28.662	0.000	0.000	0.000	0.000
97	H	98	CYS	0	-0.012	0.035	13.572	0.478	0.478	0.000	0.000	0.000	0.000
98	H	99	ARG	1	0.849	0.919	10.977	-24.193	-24.193	0.000	0.000	0.000	0.000
99	H	100	ARG	1	0.899	0.920	13.424	-19.399	-19.399	0.000	0.000	0.000	0.000
100	H	101	ASP	-1	-0.818	-0.895	14.209	19.013	19.013	0.000	0.000	0.000	0.000
101	H	102	SER	0	-0.061	-0.038	15.056	0.823	0.823	0.000	0.000	0.000	0.000
102	H	103	SER	0	0.014	0.010	17.069	-0.266	-0.266	0.000	0.000	0.000	0.000
103	H	104	TYR	0	-0.055	-0.033	17.617	-0.365	-0.365	0.000	0.000	0.000	0.000
104	H	105	VAL	0	0.058	0.036	15.542	-0.282	-0.282	0.000	0.000	0.000	0.000
105	H	106	VAL	0	0.026	-0.014	15.117	0.856	0.856	0.000	0.000	0.000	0.000
106	H	107	ASP	-1	-0.782	-0.850	10.776	26.668	26.668	0.000	0.000	0.000	0.000
107	H	108	ALA	0	-0.002	0.010	8.519	2.437	2.437	0.000	0.000	0.000	0.000
108	H	109	TRP	0	0.012	-0.016	10.084	-2.616	-2.616	0.000	0.000	0.000	0.000
109	H	110	GLY	0	-0.015	0.008	10.329	2.222	2.222	0.000	0.000	0.000	0.000
110	H	111	GLN	0	-0.039	-0.026	12.090	1.900	1.900	0.000	0.000	0.000	0.000
111	H	112	GLY	0	0.010	0.002	14.166	-0.771	-0.771	0.000	0.000	0.000	0.000
112	H	113	ALA	0	-0.023	-0.008	17.620	-0.238	-0.238	0.000	0.000	0.000	0.000
113	H	114	SER	0	-0.006	0.001	20.119	-0.532	-0.532	0.000	0.000	0.000	0.000
114	H	115	VAL	0	-0.002	0.000	23.395	-0.103	-0.103	0.000	0.000	0.000	0.000
115	H	116	THR	0	0.008	0.000	26.393	-0.246	-0.246	0.000	0.000	0.000	0.000
116	H	117	VAL	0	-0.040	-0.020	30.110	-0.060	-0.060	0.000	0.000	0.000	0.000
117	H	118	SER	0	0.029	-0.006	32.618	-0.280	-0.280	0.000	0.000	0.000	0.000
118	H	119	SER	0	0.028	0.007	35.787	0.126	0.126	0.000	0.000	0.000	0.000
119	H	120	ALA	0	-0.030	0.008	37.312	-0.146	-0.146	0.000	0.000	0.000	0.000
120	H	121	LYS	1	0.918	0.945	36.288	-7.816	-7.816	0.000	0.000	0.000	0.000
121	H	122	THR	0	0.014	-0.018	31.526	0.017	0.017	0.000	0.000	0.000	0.000
122	H	123	THR	0	-0.021	-0.016	33.972	-0.427	-0.427	0.000	0.000	0.000	0.000
123	H	124	PRO	0	0.067	0.049	33.043	0.239	0.239	0.000	0.000	0.000	0.000
124	H	125	LYN	0	-0.019	-0.022	28.928	-0.132	-0.132	0.000	0.000	0.000	0.000
125	H	126	LEU	0	0.007	0.030	33.898	-0.093	-0.093	0.000	0.000	0.000	0.000
126	H	127	VAL	0	0.003	-0.008	32.569	0.121	0.121	0.000	0.000	0.000	0.000
127	H	128	TYR	0	-0.026	-0.021	35.644	-0.151	-0.151	0.000	0.000	0.000	0.000
128	H	129	PRO	0	0.014	0.011	36.427	0.265	0.265	0.000	0.000	0.000	0.000
129	H	130	LEU	0	-0.016	-0.007	36.849	-0.243	-0.243	0.000	0.000	0.000	0.000
130	H	131	ALA	0	0.029	0.007	37.973	0.239	0.239	0.000	0.000	0.000	0.000
131	H	132	PRO	0	0.029	0.032	40.100	-0.227	-0.227	0.000	0.000	0.000	0.000
132	H	141	VAL	0	0.022	-0.002	36.312	-0.050	-0.050	0.000	0.000	0.000	0.000
133	H	142	THR	0	-0.050	-0.024	34.861	0.282	0.282	0.000	0.000	0.000	0.000
134	H	143	LEU	0	0.016	0.009	34.200	-0.284	-0.284	0.000	0.000	0.000	0.000
135	H	144	GLY	0	0.031	0.006	33.596	0.330	0.330	0.000	0.000	0.000	0.000
136	H	145	CYS	0	-0.066	-0.014	28.354	0.201	0.201	0.000	0.000	0.000	0.000
137	H	146	LEU	0	0.033	0.027	34.348	0.094	0.094	0.000	0.000	0.000	0.000
138	H	147	VAL	0	0.006	-0.003	30.971	-0.060	-0.060	0.000	0.000	0.000	0.000
139	H	148	LYS	1	0.896	0.922	34.295	-7.869	-7.869	0.000	0.000	0.000	0.000
140	H	149	GLY	0	0.034	0.016	36.958	-0.034	-0.034	0.000	0.000	0.000	0.000
141	H	150	TYR	0	-0.005	-0.013	30.651	-0.186	-0.186	0.000	0.000	0.000	0.000
142	H	151	PHE	0	0.013	0.001	33.423	-0.069	-0.069	0.000	0.000	0.000	0.000
143	H	152	PRO	0	-0.025	0.003	29.366	-0.090	-0.090	0.000	0.000	0.000	0.000
144	H	153	GLU	-1	-0.779	-0.880	28.196	10.921	10.921	0.000	0.000	0.000	0.000
145	H	154	PRO	0	-0.032	-0.010	23.529	0.017	0.017	0.000	0.000	0.000	0.000
146	H	155	VAL	0	0.014	-0.002	26.600	-0.067	-0.067	0.000	0.000	0.000	0.000
147	H	156	THR	0	-0.058	-0.035	21.056	0.611	0.611	0.000	0.000	0.000	0.000
148	H	157	VAL	0	0.013	-0.002	24.362	-0.431	-0.431	0.000	0.000	0.000	0.000
149	H	158	THR	0	-0.018	-0.007	21.222	0.688	0.688	0.000	0.000	0.000	0.000
150	H	159	TRP	0	-0.022	-0.008	24.257	-0.282	-0.282	0.000	0.000	0.000	0.000
151	H	160	ASN	0	-0.030	-0.031	24.678	-0.157	-0.157	0.000	0.000	0.000	0.000
152	H	161	SER	0	0.001	0.017	20.133	0.444	0.444	0.000	0.000	0.000	0.000
153	H	169	HIS	0	0.016	0.005	28.734	0.380	0.380	0.000	0.000	0.000	0.000
154	H	170	THR	0	0.022	-0.012	26.462	-0.448	-0.448	0.000	0.000	0.000	0.000
155	H	171	PHE	0	-0.028	-0.003	28.833	0.213	0.213	0.000	0.000	0.000	0.000
156	H	172	PRO	0	0.029	-0.003	30.188	0.140	0.140	0.000	0.000	0.000	0.000
157	H	173	ALA	0	-0.002	0.015	30.909	-0.296	-0.296	0.000	0.000	0.000	0.000
158	H	174	VAL	0	-0.008	-0.010	32.704	-0.085	-0.085	0.000	0.000	0.000	0.000
159	H	175	LEU	0	-0.027	-0.008	36.306	-0.040	-0.040	0.000	0.000	0.000	0.000
160	H	176	GLN	0	0.005	-0.016	37.817	-0.169	-0.169	0.000	0.000	0.000	0.000
161	H	177	SER	0	0.004	-0.006	41.197	0.018	0.018	0.000	0.000	0.000	0.000
162	H	178	GLY	0	0.028	0.027	40.170	-0.089	-0.089	0.000	0.000	0.000	0.000
163	H	179	LEU	0	-0.042	-0.013	37.490	0.189	0.189	0.000	0.000	0.000	0.000
164	H	180	TYR	0	0.026	0.019	33.077	-0.121	-0.121	0.000	0.000	0.000	0.000
165	H	181	THR	0	-0.058	-0.033	35.741	-0.240	-0.240	0.000	0.000	0.000	0.000
166	H	182	LEU	0	0.046	0.043	29.160	0.016	0.016	0.000	0.000	0.000	0.000
167	H	183	THR	0	0.013	-0.004	33.119	-0.198	-0.198	0.000	0.000	0.000	0.000
168	H	184	SER	0	-0.006	0.007	29.504	0.200	0.200	0.000	0.000	0.000	0.000
169	H	185	SER	0	0.002	0.000	31.400	-0.374	-0.374	0.000	0.000	0.000	0.000
170	H	186	VAL	0	0.006	0.012	28.854	0.331	0.331	0.000	0.000	0.000	0.000
171	H	187	THR	0	0.022	0.009	30.936	-0.227	-0.227	0.000	0.000	0.000	0.000
172	H	196	VAL	0	0.053	0.027	30.523	0.045	0.045	0.000	0.000	0.000	0.000
173	H	197	THR	0	-0.025	-0.019	27.853	-0.310	-0.310	0.000	0.000	0.000	0.000
174	H	199	ASN	0	-0.007	-0.006	24.933	-0.109	-0.109	0.000	0.000	0.000	0.000
175	H	200	VAL	0	0.013	-0.006	26.237	0.222	0.222	0.000	0.000	0.000	0.000
176	H	201	ALA	0	0.033	0.002	24.026	-0.064	-0.064	0.000	0.000	0.000	0.000
177	H	202	HIS	0	-0.015	-0.021	26.113	-0.020	-0.020	0.000	0.000	0.000	0.000
178	H	203	PRO	0	0.058	0.025	22.862	-0.306	-0.306	0.000	0.000	0.000	0.000
179	H	204	ALA	0	0.036	0.031	25.311	-0.168	-0.168	0.000	0.000	0.000	0.000
180	H	205	SER	0	0.000	0.034	28.103	-0.454	-0.454	0.000	0.000	0.000	0.000
181	H	206	SER	0	-0.033	-0.010	27.162	-0.143	-0.143	0.000	0.000	0.000	0.000
182	H	207	THR	0	-0.061	-0.021	28.237	-0.186	-0.186	0.000	0.000	0.000	0.000
183	H	208	LYS	1	0.894	0.923	24.885	-11.287	-11.287	0.000	0.000	0.000	0.000
184	H	209	VAL	0	-0.014	-0.006	27.885	-0.359	-0.359	0.000	0.000	0.000	0.000
185	H	210	ASP	-1	-0.764	-0.849	27.340	11.619	11.619	0.000	0.000	0.000	0.000
186	H	211	LYS	1	0.905	0.979	30.279	-8.973	-8.973	0.000	0.000	0.000	0.000
187	H	212	LYS	1	0.869	0.927	31.279	-9.791	-9.791	0.000	0.000	0.000	0.000

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