FMO DATABASE

FMODB ID: 17VKZ

Calculation Name: 3LRS-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LRS

Chain ID: H

ChEMBL ID:

UniProt ID:

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2247581.961042
FMO2-HF: Nuclear repulsion	2162532.169159
FMO2-HF: Total energy	-85049.791883
FMO2-MP2: Total energy	-85295.550391

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:GLN)

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

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.
1.802	3.971	0.001	-0.9	-1.27	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.006

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	GLN	0	0.001	-0.001	3.881	0.849	2.557	-0.010	-0.748	-0.950	0.003
4	H	4	LEU	0	-0.016	-0.015	6.204	-0.006	-0.006	0.000	0.000	0.000	0.000
5	H	5	VAL	0	0.010	0.007	9.448	0.202	0.202	0.000	0.000	0.000	0.000
6	H	6	GLU	-1	-0.764	-0.887	12.035	0.012	0.012	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.047	-0.032	15.853	0.015	0.015	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.036	0.005	18.628	0.001	0.001	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.015	0.017	21.795	0.010	0.010	0.000	0.000	0.000	0.000
10	H	10	GLY	0	-0.001	-0.007	23.649	-0.009	-0.009	0.000	0.000	0.000	0.000
11	H	11	VAL	0	-0.015	-0.007	26.690	0.009	0.009	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.007	-0.002	29.387	-0.009	-0.009	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.028	0.010	32.183	0.007	0.007	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.024	0.007	35.331	-0.003	-0.003	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.038	-0.007	37.094	-0.003	-0.003	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.002	-0.001	35.431	-0.004	-0.004	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.034	-0.027	32.012	0.003	0.003	0.000	0.000	0.000	0.000
18	H	18	LEU	0	0.010	0.007	26.115	0.001	0.001	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.917	0.959	22.196	0.141	0.141	0.000	0.000	0.000	0.000
20	H	20	LEU	0	0.009	0.029	21.291	-0.011	-0.011	0.000	0.000	0.000	0.000
21	H	21	SER	0	-0.003	-0.020	18.872	-0.013	-0.013	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.071	-0.021	14.283	-0.037	-0.037	0.000	0.000	0.000	0.000
23	H	23	LEU	0	0.012	0.033	10.400	-0.005	-0.005	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.040	0.010	9.795	-0.043	-0.043	0.000	0.000	0.000	0.000
25	H	25	SER	0	-0.040	-0.025	5.650	-0.165	-0.165	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.057	0.021	3.485	-0.858	-0.620	0.012	-0.132	-0.118	0.000
27	H	27	PHE	0	0.024	0.024	4.078	0.846	1.069	-0.001	-0.020	-0.202	0.000
28	H	28	THR	0	-0.024	-0.017	7.177	0.090	0.090	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.058	0.021	10.965	0.136	0.136	0.000	0.000	0.000	0.000
30	H	30	HIS	0	0.024	0.003	12.399	0.049	0.049	0.000	0.000	0.000	0.000
31	H	31	LYS	1	0.869	0.953	12.849	0.384	0.384	0.000	0.000	0.000	0.000
32	H	32	TYR	0	0.028	0.022	10.556	-0.024	-0.024	0.000	0.000	0.000	0.000
33	H	33	GLY	0	0.038	0.029	15.478	-0.028	-0.028	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.057	-0.013	13.169	-0.039	-0.039	0.000	0.000	0.000	0.000
35	H	35	HIS	0	0.045	-0.012	16.836	0.002	0.002	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.040	-0.021	17.744	-0.016	-0.016	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.001	-0.004	19.107	0.009	0.009	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.781	0.865	20.871	-0.078	-0.078	0.000	0.000	0.000	0.000
39	H	39	GLN	0	0.006	-0.001	21.627	0.032	0.032	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.054	0.036	24.241	-0.005	-0.005	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.011	-0.011	27.141	0.018	0.018	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.023	0.032	27.070	-0.009	-0.009	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.847	0.919	27.272	-0.142	-0.142	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.058	0.031	25.747	0.021	0.021	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.011	-0.004	19.539	-0.014	-0.014	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.789	-0.871	23.593	0.081	0.081	0.000	0.000	0.000	0.000
47	H	47	TRP	0	0.001	-0.002	21.743	-0.002	-0.002	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.023	-0.013	23.363	-0.010	-0.010	0.000	0.000	0.000	0.000
49	H	49	ALA	0	0.009	-0.008	23.242	-0.012	-0.012	0.000	0.000	0.000	0.000
50	H	50	LEU	0	-0.004	0.019	20.089	0.006	0.006	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.064	-0.022	19.981	-0.004	-0.004	0.000	0.000	0.000	0.000
52	H	52	SER	0	0.001	-0.018	20.389	-0.001	-0.001	0.000	0.000	0.000	0.000
53	H	52	ASP	-1	-0.778	-0.870	18.103	-0.141	-0.141	0.000	0.000	0.000	0.000
54	H	53	ASP	-1	-0.736	-0.848	19.148	-0.146	-0.146	0.000	0.000	0.000	0.000
55	H	54	GLY	0	-0.042	-0.018	21.922	-0.006	-0.006	0.000	0.000	0.000	0.000
56	H	55	MET	0	-0.071	-0.041	23.140	0.014	0.014	0.000	0.000	0.000	0.000
57	H	56	ARG	1	0.806	0.887	23.159	0.099	0.099	0.000	0.000	0.000	0.000
58	H	57	LYS	1	0.876	0.927	24.958	0.075	0.075	0.000	0.000	0.000	0.000
59	H	58	TYR	0	0.020	0.014	25.048	0.005	0.005	0.000	0.000	0.000	0.000
60	H	59	HIS	0	0.047	0.010	26.143	-0.013	-0.013	0.000	0.000	0.000	0.000
61	H	60	SER	0	0.023	0.017	27.884	0.003	0.003	0.000	0.000	0.000	0.000
62	H	61	ASP	-1	-0.855	-0.932	29.436	0.030	0.030	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.037	-0.001	30.742	-0.005	-0.005	0.000	0.000	0.000	0.000
64	H	63	MET	0	-0.045	-0.020	27.759	-0.003	-0.003	0.000	0.000	0.000	0.000
65	H	64	TRP	0	-0.031	-0.025	32.304	-0.007	-0.007	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.017	0.011	33.764	-0.003	-0.003	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.710	0.829	32.801	-0.027	-0.027	0.000	0.000	0.000	0.000
68	H	67	VAL	0	0.005	0.006	28.111	-0.004	-0.004	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.035	-0.020	28.029	-0.002	-0.002	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.017	0.030	20.661	-0.011	-0.011	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.043	-0.036	22.996	-0.002	-0.002	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.824	0.896	15.619	0.269	0.269	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.745	-0.831	18.794	-0.241	-0.241	0.000	0.000	0.000	0.000
74	H	73	ASN	0	0.036	0.002	16.788	-0.075	-0.075	0.000	0.000	0.000	0.000
75	H	74	SER	0	-0.074	-0.049	16.913	-0.027	-0.027	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.837	0.895	16.191	0.252	0.252	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.005	0.018	11.421	0.013	0.013	0.000	0.000	0.000	0.000
78	H	77	THR	0	0.024	0.003	13.006	-0.071	-0.071	0.000	0.000	0.000	0.000
79	H	78	LEU	0	-0.013	0.000	15.693	0.039	0.039	0.000	0.000	0.000	0.000
80	H	79	TYR	0	-0.027	-0.039	17.919	-0.008	-0.008	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.003	0.007	21.224	0.012	0.012	0.000	0.000	0.000	0.000
82	H	81	GLN	0	-0.041	-0.016	23.955	-0.007	-0.007	0.000	0.000	0.000	0.000
83	H	82	PHE	0	0.025	0.007	25.498	0.011	0.011	0.000	0.000	0.000	0.000
84	H	82	SER	0	-0.019	-0.017	30.223	-0.006	-0.006	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.027	0.015	34.022	0.005	0.005	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.007	0.020	30.260	0.006	0.006	0.000	0.000	0.000	0.000
87	H	83	LYS	1	0.977	0.987	33.907	-0.027	-0.027	0.000	0.000	0.000	0.000
88	H	84	VAL	0	0.038	0.035	33.739	0.002	0.002	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.856	-0.921	33.302	0.051	0.051	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.789	-0.854	30.104	0.038	0.038	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.064	-0.030	28.784	0.000	0.000	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.007	-0.011	25.260	0.012	0.012	0.000	0.000	0.000	0.000
93	H	89	MET	0	-0.046	0.020	19.540	0.000	0.000	0.000	0.000	0.000	0.000
94	H	90	PHE	0	0.025	-0.009	21.069	0.013	0.013	0.000	0.000	0.000	0.000
95	H	91	PHE	0	0.006	-0.008	15.554	-0.020	-0.020	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.042	0.007	13.201	0.046	0.046	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.723	0.800	7.931	0.007	0.007	0.000	0.000	0.000	0.000
98	H	95	GLU	-1	-0.860	-0.911	13.328	0.197	0.197	0.000	0.000	0.000	0.000
99	H	96	ALA	0	0.025	0.016	13.440	-0.056	-0.056	0.000	0.000	0.000	0.000
100	H	97	GLY	0	0.034	-0.005	13.990	-0.023	-0.023	0.000	0.000	0.000	0.000
101	H	98	GLY	0	0.011	0.005	14.226	-0.007	-0.007	0.000	0.000	0.000	0.000
102	H	99	PRO	0	-0.035	-0.002	16.182	0.012	0.012	0.000	0.000	0.000	0.000
103	H	100	TYR	0	0.001	-0.002	13.054	-0.027	-0.027	0.000	0.000	0.000	0.000
104	H	100	TYR	0	-0.040	-0.017	19.078	0.001	0.001	0.000	0.000	0.000	0.000
105	H	100	ASN	0	0.022	0.002	18.658	-0.017	-0.017	0.000	0.000	0.000	0.000
106	H	100	TYR	0	-0.042	-0.031	16.157	-0.002	-0.002	0.000	0.000	0.000	0.000
107	H	100	HIS	0	-0.011	0.004	19.343	0.024	0.024	0.000	0.000	0.000	0.000
108	H	100	TYR	0	0.002	-0.002	13.641	0.005	0.005	0.000	0.000	0.000	0.000
109	H	100	MET	0	-0.011	0.003	15.041	-0.021	-0.021	0.000	0.000	0.000	0.000
110	H	101	ASP	-1	-0.803	-0.875	10.898	0.345	0.345	0.000	0.000	0.000	0.000
111	H	102	VAL	0	-0.011	0.012	6.971	0.274	0.274	0.000	0.000	0.000	0.000
112	H	103	TRP	0	-0.006	-0.027	9.361	-0.280	-0.280	0.000	0.000	0.000	0.000
113	H	104	GLY	0	0.035	0.035	9.745	0.063	0.063	0.000	0.000	0.000	0.000
114	H	105	LYS	1	0.808	0.889	11.720	-0.093	-0.093	0.000	0.000	0.000	0.000
115	H	106	GLY	0	0.028	0.011	13.896	-0.048	-0.048	0.000	0.000	0.000	0.000
116	H	107	THR	0	-0.006	0.010	17.164	0.017	0.017	0.000	0.000	0.000	0.000
117	H	108	THR	0	-0.002	-0.007	19.658	0.015	0.015	0.000	0.000	0.000	0.000
118	H	109	VAL	0	0.003	0.002	23.165	-0.020	-0.020	0.000	0.000	0.000	0.000
119	H	110	THR	0	-0.012	-0.017	26.370	0.014	0.014	0.000	0.000	0.000	0.000
120	H	111	VAL	0	-0.004	0.004	29.664	-0.009	-0.009	0.000	0.000	0.000	0.000
121	H	112	SER	0	0.013	-0.032	32.618	0.004	0.004	0.000	0.000	0.000	0.000
122	H	113	SER	0	0.041	0.013	35.921	-0.003	-0.003	0.000	0.000	0.000	0.000
123	H	114	ALA	0	-0.058	-0.005	38.359	-0.003	-0.003	0.000	0.000	0.000	0.000
124	H	115	SER	0	0.026	0.014	37.961	-0.001	-0.001	0.000	0.000	0.000	0.000
125	H	116	THR	0	-0.027	-0.032	38.106	0.001	0.001	0.000	0.000	0.000	0.000
126	H	117	LYS	1	0.828	0.932	40.456	-0.035	-0.035	0.000	0.000	0.000	0.000
127	H	118	GLY	0	0.099	0.046	41.769	0.004	0.004	0.000	0.000	0.000	0.000
128	H	119	PRO	0	-0.065	-0.038	42.186	-0.001	-0.001	0.000	0.000	0.000	0.000
129	H	120	SER	0	0.000	0.017	44.590	-0.003	-0.003	0.000	0.000	0.000	0.000
130	H	121	VAL	0	-0.012	-0.015	46.366	0.004	0.004	0.000	0.000	0.000	0.000
131	H	122	PHE	0	0.014	0.001	48.138	-0.003	-0.003	0.000	0.000	0.000	0.000
132	H	123	PRO	0	-0.018	-0.007	49.814	0.003	0.003	0.000	0.000	0.000	0.000
133	H	124	LEU	0	-0.014	-0.008	46.869	-0.001	-0.001	0.000	0.000	0.000	0.000
134	H	125	ALA	0	0.042	0.010	51.515	0.001	0.001	0.000	0.000	0.000	0.000
135	H	126	PRO	0	-0.007	0.012	54.749	0.001	0.001	0.000	0.000	0.000	0.000
136	H	127	SER	0	0.024	0.013	55.756	-0.001	-0.001	0.000	0.000	0.000	0.000
137	H	128	SER	0	0.024	-0.007	57.746	0.001	0.001	0.000	0.000	0.000	0.000
138	H	129	LYN	0	0.004	-0.007	53.887	0.001	0.001	0.000	0.000	0.000	0.000
139	H	130	SER	0	0.061	0.039	56.048	-0.002	-0.002	0.000	0.000	0.000	0.000
140	H	131	THR	0	0.004	0.013	57.119	0.002	0.002	0.000	0.000	0.000	0.000
141	H	132	SER	0	-0.039	-0.014	58.905	-0.001	-0.001	0.000	0.000	0.000	0.000
142	H	133	GLY	0	-0.036	-0.032	60.798	-0.001	-0.001	0.000	0.000	0.000	0.000
143	H	134	GLY	0	0.015	0.016	58.461	-0.001	-0.001	0.000	0.000	0.000	0.000
144	H	135	THR	0	-0.070	-0.032	52.121	-0.001	-0.001	0.000	0.000	0.000	0.000
145	H	136	ALA	0	0.036	0.037	54.868	0.000	0.000	0.000	0.000	0.000	0.000
146	H	137	ALA	0	-0.014	-0.013	49.917	0.003	0.003	0.000	0.000	0.000	0.000
147	H	138	LEU	0	0.013	0.017	50.790	-0.003	-0.003	0.000	0.000	0.000	0.000
148	H	139	GLY	0	0.033	-0.010	48.307	0.004	0.004	0.000	0.000	0.000	0.000
149	H	140	CYS	0	-0.081	0.000	47.176	-0.003	-0.003	0.000	0.000	0.000	0.000
150	H	141	LEU	0	0.028	0.038	44.088	0.004	0.004	0.000	0.000	0.000	0.000
151	H	142	VAL	0	-0.008	-0.009	42.410	-0.004	-0.004	0.000	0.000	0.000	0.000
152	H	143	LYS	1	0.864	0.902	42.128	-0.044	-0.044	0.000	0.000	0.000	0.000
153	H	144	ASP	-1	-0.806	-0.874	42.389	0.041	0.041	0.000	0.000	0.000	0.000
154	H	145	TYR	0	-0.033	-0.031	36.607	-0.005	-0.005	0.000	0.000	0.000	0.000
155	H	146	PHE	0	0.038	0.016	33.543	0.004	0.004	0.000	0.000	0.000	0.000
156	H	147	PRO	0	0.012	0.020	33.515	-0.004	-0.004	0.000	0.000	0.000	0.000
157	H	148	GLU	-1	-0.776	-0.878	32.312	0.085	0.085	0.000	0.000	0.000	0.000
158	H	149	PRO	0	-0.034	-0.008	32.850	-0.004	-0.004	0.000	0.000	0.000	0.000
159	H	150	VAL	0	-0.008	-0.013	34.930	-0.007	-0.007	0.000	0.000	0.000	0.000
160	H	151	THR	0	-0.061	-0.037	37.503	0.006	0.006	0.000	0.000	0.000	0.000
161	H	152	VAL	0	0.017	-0.009	39.660	-0.005	-0.005	0.000	0.000	0.000	0.000
162	H	153	SER	0	-0.035	-0.007	42.303	0.004	0.004	0.000	0.000	0.000	0.000
163	H	154	TRP	0	0.027	0.010	45.035	-0.004	-0.004	0.000	0.000	0.000	0.000
164	H	155	ASN	0	0.007	-0.016	48.474	0.001	0.001	0.000	0.000	0.000	0.000
165	H	156	SER	0	-0.009	-0.012	49.393	-0.001	-0.001	0.000	0.000	0.000	0.000
166	H	157	GLY	0	0.001	0.006	47.097	-0.001	-0.001	0.000	0.000	0.000	0.000
167	H	158	ALA	0	-0.044	-0.013	48.058	0.002	0.002	0.000	0.000	0.000	0.000
168	H	159	LEU	0	-0.029	-0.008	49.161	0.000	0.000	0.000	0.000	0.000	0.000
169	H	160	THR	0	0.013	0.000	44.619	0.001	0.001	0.000	0.000	0.000	0.000
170	H	161	SER	0	0.028	0.006	44.977	0.005	0.005	0.000	0.000	0.000	0.000
171	H	162	GLY	0	0.050	0.023	45.894	-0.003	-0.003	0.000	0.000	0.000	0.000
172	H	163	VAL	0	-0.032	-0.008	43.107	-0.001	-0.001	0.000	0.000	0.000	0.000
173	H	164	HIS	0	-0.009	0.005	41.215	0.009	0.009	0.000	0.000	0.000	0.000
174	H	165	THR	0	0.007	-0.001	38.833	-0.007	-0.007	0.000	0.000	0.000	0.000
175	H	166	PHE	0	-0.016	0.007	37.372	0.007	0.007	0.000	0.000	0.000	0.000
176	H	167	PRO	0	0.020	-0.008	32.549	-0.004	-0.004	0.000	0.000	0.000	0.000
177	H	168	ALA	0	-0.013	0.011	34.022	-0.005	-0.005	0.000	0.000	0.000	0.000
178	H	169	VAL	0	-0.022	-0.014	33.817	0.008	0.008	0.000	0.000	0.000	0.000
179	H	170	LEU	0	-0.033	-0.010	32.539	-0.006	-0.006	0.000	0.000	0.000	0.000
180	H	171	GLN	0	-0.028	-0.026	35.465	0.002	0.002	0.000	0.000	0.000	0.000
181	H	172	SER	0	0.023	-0.016	37.803	-0.003	-0.003	0.000	0.000	0.000	0.000
182	H	173	SER	0	0.009	-0.004	39.159	-0.002	-0.002	0.000	0.000	0.000	0.000
183	H	174	GLY	0	0.051	0.030	36.823	-0.004	-0.004	0.000	0.000	0.000	0.000
184	H	175	LEU	0	-0.076	-0.012	37.384	-0.001	-0.001	0.000	0.000	0.000	0.000
185	H	176	TYR	0	0.005	-0.004	31.170	0.001	0.001	0.000	0.000	0.000	0.000
186	H	177	SER	0	0.013	-0.009	37.885	-0.007	-0.007	0.000	0.000	0.000	0.000
187	H	178	LEU	0	0.034	0.039	37.276	0.006	0.006	0.000	0.000	0.000	0.000
188	H	179	SER	0	-0.010	-0.025	39.817	-0.007	-0.007	0.000	0.000	0.000	0.000
189	H	180	SER	0	-0.011	0.002	41.359	0.004	0.004	0.000	0.000	0.000	0.000
190	H	181	VAL	0	0.032	0.003	43.740	-0.004	-0.004	0.000	0.000	0.000	0.000
191	H	182	VAL	0	-0.001	0.001	45.641	0.003	0.003	0.000	0.000	0.000	0.000
192	H	183	THR	0	-0.021	-0.003	47.594	-0.001	-0.001	0.000	0.000	0.000	0.000
193	H	184	VAL	0	0.005	0.002	49.882	0.000	0.000	0.000	0.000	0.000	0.000
194	H	185	PRO	0	0.062	0.023	53.307	0.000	0.000	0.000	0.000	0.000	0.000
195	H	186	SER	0	0.029	0.014	56.712	-0.001	-0.001	0.000	0.000	0.000	0.000
196	H	187	SER	0	-0.010	-0.004	59.122	-0.001	-0.001	0.000	0.000	0.000	0.000
197	H	188	SER	0	-0.030	-0.012	57.548	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	189	LEU	0	0.012	0.003	56.681	0.000	0.000	0.000	0.000	0.000	0.000
199	H	190	GLY	0	0.017	0.015	60.315	-0.001	-0.001	0.000	0.000	0.000	0.000
200	H	191	THR	0	-0.065	-0.026	61.961	-0.001	-0.001	0.000	0.000	0.000	0.000
201	H	192	GLN	0	0.009	0.019	56.537	-0.002	-0.002	0.000	0.000	0.000	0.000
202	H	193	THR	0	-0.033	-0.017	57.684	-0.001	-0.001	0.000	0.000	0.000	0.000
203	H	194	TYR	0	0.011	-0.011	53.194	0.002	0.002	0.000	0.000	0.000	0.000
204	H	195	ILE	0	0.006	-0.010	52.294	-0.001	-0.001	0.000	0.000	0.000	0.000
205	H	197	ASN	0	0.052	0.013	47.087	-0.001	-0.001	0.000	0.000	0.000	0.000
206	H	198	VAL	0	-0.008	-0.001	43.616	0.004	0.004	0.000	0.000	0.000	0.000
207	H	199	ASN	0	-0.001	-0.019	42.084	-0.006	-0.006	0.000	0.000	0.000	0.000
208	H	200	HIS	0	0.021	0.022	38.088	0.002	0.002	0.000	0.000	0.000	0.000
209	H	201	LYS	1	0.965	0.971	36.672	-0.065	-0.065	0.000	0.000	0.000	0.000
210	H	202	PRO	0	0.004	0.017	36.108	-0.004	-0.004	0.000	0.000	0.000	0.000
211	H	203	SER	0	0.022	-0.011	38.624	-0.004	-0.004	0.000	0.000	0.000	0.000
212	H	204	ASN	0	-0.074	-0.039	41.825	-0.001	-0.001	0.000	0.000	0.000	0.000
213	H	205	THR	0	0.025	0.025	43.924	-0.001	-0.001	0.000	0.000	0.000	0.000
214	H	206	LYS	1	0.920	0.952	44.842	-0.032	-0.032	0.000	0.000	0.000	0.000
215	H	207	VAL	0	0.003	0.000	47.353	-0.002	-0.002	0.000	0.000	0.000	0.000
216	H	208	ASP	-1	-0.839	-0.898	48.891	0.042	0.042	0.000	0.000	0.000	0.000
217	H	209	LYS	1	0.881	0.929	51.244	-0.040	-0.040	0.000	0.000	0.000	0.000
218	H	210	ARG	1	0.881	0.928	52.716	-0.031	-0.031	0.000	0.000	0.000	0.000
219	H	211	VAL	0	-0.049	-0.029	51.580	-0.001	-0.001	0.000	0.000	0.000	0.000
220	H	212	GLU	-1	-0.772	-0.866	55.041	0.037	0.037	0.000	0.000	0.000	0.000
221	H	213	PRO	0	-0.035	-0.015	58.256	-0.001	-0.001	0.000	0.000	0.000	0.000

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