FMO DATABASE

FMODB ID: K9QL3

Calculation Name: 3GHE-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GHE

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	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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2242692.324881
FMO2-HF: Nuclear repulsion	2157144.006574
FMO2-HF: Total energy	-85548.318307
FMO2-MP2: Total energy	-85797.550302

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.
-17.872	-14.491	10.011	-5.718	-7.675	-0.033

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 : 0.007 / q_NPA : 0.004

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	-0.008	1.947	-20.597	-17.432	10.014	-5.620	-7.559	-0.033
4	H	4	LEU	0	0.019	0.010	4.361	1.644	1.765	-0.001	-0.042	-0.078	0.000
5	H	5	VAL	0	-0.030	-0.012	7.830	0.392	0.392	0.000	0.000	0.000	0.000
6	H	6	GLN	0	0.041	0.033	10.319	0.070	0.070	0.000	0.000	0.000	0.000
7	H	7	SER	0	-0.068	-0.040	13.838	0.112	0.112	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.065	0.026	17.102	-0.034	-0.034	0.000	0.000	0.000	0.000
9	H	9	GLY	0	-0.038	-0.003	19.940	0.036	0.036	0.000	0.000	0.000	0.000
10	H	10	GLY	0	0.037	0.011	21.653	0.024	0.024	0.000	0.000	0.000	0.000
11	H	11	LEU	0	-0.040	-0.013	24.884	-0.004	-0.004	0.000	0.000	0.000	0.000
12	H	12	VAL	0	-0.008	0.001	28.225	0.005	0.005	0.000	0.000	0.000	0.000
13	H	13	GLN	0	0.016	0.009	30.970	0.009	0.009	0.000	0.000	0.000	0.000
14	H	14	PRO	0	0.003	-0.015	33.691	-0.015	-0.015	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.028	-0.010	34.266	0.011	0.011	0.000	0.000	0.000	0.000
16	H	16	GLY	0	-0.018	0.003	32.744	-0.004	-0.004	0.000	0.000	0.000	0.000
17	H	17	SER	0	-0.023	-0.031	29.740	-0.008	-0.008	0.000	0.000	0.000	0.000
18	H	18	LEU	0	-0.002	0.004	24.532	0.008	0.008	0.000	0.000	0.000	0.000
19	H	19	ARG	1	0.935	0.968	20.733	0.671	0.671	0.000	0.000	0.000	0.000
20	H	20	LEU	0	-0.033	0.005	18.823	-0.015	-0.015	0.000	0.000	0.000	0.000
21	H	21	SER	0	0.006	-0.013	17.069	0.035	0.035	0.000	0.000	0.000	0.000
22	H	22	CYS	0	-0.070	-0.017	12.417	-0.076	-0.076	0.000	0.000	0.000	0.000
23	H	23	VAL	0	0.004	0.023	10.967	0.089	0.089	0.000	0.000	0.000	0.000
24	H	24	ALA	0	0.018	0.017	9.123	-0.398	-0.398	0.000	0.000	0.000	0.000
25	H	25	SER	0	0.010	-0.008	5.385	1.061	1.061	0.000	0.000	0.000	0.000
26	H	26	GLY	0	0.029	0.014	4.118	-2.177	-2.184	-0.001	-0.049	0.056	0.000
27	H	27	PHE	0	-0.004	-0.012	4.860	0.648	0.750	-0.001	-0.007	-0.094	0.000
28	H	28	THR	0	0.028	0.018	8.210	0.045	0.045	0.000	0.000	0.000	0.000
29	H	29	PHE	0	0.053	0.025	11.800	0.164	0.164	0.000	0.000	0.000	0.000
30	H	30	ASN	0	-0.020	-0.013	13.340	0.010	0.010	0.000	0.000	0.000	0.000
31	H	31	ASN	0	0.015	0.002	14.582	0.182	0.182	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.015	0.000	11.474	-0.051	-0.051	0.000	0.000	0.000	0.000
33	H	33	TRP	0	0.085	0.072	16.247	0.006	0.006	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.058	-0.024	11.672	-0.223	-0.223	0.000	0.000	0.000	0.000
35	H	35	SER	0	0.061	-0.025	15.420	0.210	0.210	0.000	0.000	0.000	0.000
36	H	36	TRP	0	-0.052	-0.025	15.869	-0.186	-0.186	0.000	0.000	0.000	0.000
37	H	37	VAL	0	-0.002	0.002	16.643	0.099	0.099	0.000	0.000	0.000	0.000
38	H	38	ARG	1	0.789	0.881	17.876	0.386	0.386	0.000	0.000	0.000	0.000
39	H	39	GLN	0	-0.003	-0.006	17.999	-0.022	-0.022	0.000	0.000	0.000	0.000
40	H	40	ALA	0	0.034	0.026	20.904	0.015	0.015	0.000	0.000	0.000	0.000
41	H	41	PRO	0	0.018	-0.013	23.526	0.009	0.009	0.000	0.000	0.000	0.000
42	H	42	GLY	0	0.004	0.006	23.495	0.012	0.012	0.000	0.000	0.000	0.000
43	H	43	LYS	1	0.927	0.975	23.968	0.231	0.231	0.000	0.000	0.000	0.000
44	H	44	GLY	0	0.043	0.025	22.176	-0.009	-0.009	0.000	0.000	0.000	0.000
45	H	45	LEU	0	-0.018	-0.012	16.733	-0.009	-0.009	0.000	0.000	0.000	0.000
46	H	46	GLU	-1	-0.821	-0.889	20.858	-0.369	-0.369	0.000	0.000	0.000	0.000
47	H	47	TRP	0	-0.028	-0.007	19.554	-0.005	-0.005	0.000	0.000	0.000	0.000
48	H	48	VAL	0	-0.018	-0.019	21.048	0.056	0.056	0.000	0.000	0.000	0.000
49	H	49	ALA	0	0.009	-0.010	21.292	0.054	0.054	0.000	0.000	0.000	0.000
50	H	50	ASN	0	-0.032	-0.030	19.701	-0.034	-0.034	0.000	0.000	0.000	0.000
51	H	51	ILE	0	-0.056	-0.012	19.571	0.073	0.073	0.000	0.000	0.000	0.000
52	H	52	LYS	1	0.991	1.010	20.239	0.508	0.508	0.000	0.000	0.000	0.000
53	H	52	GLN	0	0.019	-0.007	19.294	0.033	0.033	0.000	0.000	0.000	0.000
54	H	53	ASP	-1	-0.834	-0.926	20.905	-0.635	-0.635	0.000	0.000	0.000	0.000
55	H	54	GLY	0	-0.076	-0.038	23.009	0.032	0.032	0.000	0.000	0.000	0.000
56	H	55	ASN	0	-0.037	-0.022	24.081	0.036	0.036	0.000	0.000	0.000	0.000
57	H	56	ASP	-1	-0.853	-0.913	26.334	-0.479	-0.479	0.000	0.000	0.000	0.000
58	H	57	LYS	1	0.832	0.922	24.789	0.525	0.525	0.000	0.000	0.000	0.000
59	H	58	TYR	0	-0.036	-0.020	24.830	0.059	0.059	0.000	0.000	0.000	0.000
60	H	59	TYR	0	0.022	0.001	24.854	-0.060	-0.060	0.000	0.000	0.000	0.000
61	H	60	VAL	0	0.059	0.043	26.148	0.029	0.029	0.000	0.000	0.000	0.000
62	H	61	ASP	-1	-0.799	-0.922	27.849	-0.328	-0.328	0.000	0.000	0.000	0.000
63	H	62	SER	0	-0.010	0.006	29.417	0.003	0.003	0.000	0.000	0.000	0.000
64	H	63	VAL	0	0.005	-0.003	26.383	0.011	0.011	0.000	0.000	0.000	0.000
65	H	64	LYS	1	0.846	0.939	29.840	0.346	0.346	0.000	0.000	0.000	0.000
66	H	65	GLY	0	0.007	0.007	31.449	0.023	0.023	0.000	0.000	0.000	0.000
67	H	66	ARG	1	0.712	0.832	30.088	0.340	0.340	0.000	0.000	0.000	0.000
68	H	67	PHE	0	0.005	-0.016	25.071	-0.013	-0.013	0.000	0.000	0.000	0.000
69	H	68	THR	0	-0.011	-0.002	26.790	0.014	0.014	0.000	0.000	0.000	0.000
70	H	69	ILE	0	0.010	0.024	19.740	-0.026	-0.026	0.000	0.000	0.000	0.000
71	H	70	SER	0	-0.018	-0.020	22.109	0.045	0.045	0.000	0.000	0.000	0.000
72	H	71	ARG	1	0.834	0.916	17.044	1.090	1.090	0.000	0.000	0.000	0.000
73	H	72	ASP	-1	-0.786	-0.885	19.313	-0.742	-0.742	0.000	0.000	0.000	0.000
74	H	73	ASN	0	0.003	-0.027	17.559	-0.204	-0.204	0.000	0.000	0.000	0.000
75	H	74	ALA	0	-0.003	0.022	17.116	-0.069	-0.069	0.000	0.000	0.000	0.000
76	H	75	LYS	1	0.869	0.917	16.448	0.757	0.757	0.000	0.000	0.000	0.000
77	H	76	ASN	0	-0.010	0.011	12.150	-0.068	-0.068	0.000	0.000	0.000	0.000
78	H	77	SER	0	-0.003	-0.004	13.664	-0.193	-0.193	0.000	0.000	0.000	0.000
79	H	78	LEU	0	-0.025	-0.006	15.218	0.108	0.108	0.000	0.000	0.000	0.000
80	H	79	PHE	0	-0.027	-0.037	17.177	-0.012	-0.012	0.000	0.000	0.000	0.000
81	H	80	LEU	0	0.033	0.010	20.016	0.012	0.012	0.000	0.000	0.000	0.000
82	H	81	GLN	0	-0.035	-0.011	22.204	-0.005	-0.005	0.000	0.000	0.000	0.000
83	H	82	MET	0	-0.025	-0.007	23.231	0.007	0.007	0.000	0.000	0.000	0.000
84	H	82	ASN	0	0.062	0.027	27.203	0.021	0.021	0.000	0.000	0.000	0.000
85	H	82	SER	0	0.017	0.002	31.001	0.005	0.005	0.000	0.000	0.000	0.000
86	H	82	LEU	0	-0.011	0.012	27.145	0.002	0.002	0.000	0.000	0.000	0.000
87	H	83	ARG	1	0.926	0.960	30.895	0.258	0.258	0.000	0.000	0.000	0.000
88	H	84	ALA	0	0.068	0.038	30.733	-0.014	-0.014	0.000	0.000	0.000	0.000
89	H	85	GLU	-1	-0.846	-0.928	30.304	-0.236	-0.236	0.000	0.000	0.000	0.000
90	H	86	ASP	-1	-0.786	-0.849	27.250	-0.366	-0.366	0.000	0.000	0.000	0.000
91	H	87	THR	0	-0.030	-0.008	25.859	-0.037	-0.037	0.000	0.000	0.000	0.000
92	H	88	ALA	0	-0.015	-0.013	22.130	0.013	0.013	0.000	0.000	0.000	0.000
93	H	89	VAL	0	-0.027	0.005	16.561	-0.007	-0.007	0.000	0.000	0.000	0.000
94	H	90	TYR	0	-0.012	-0.038	18.235	-0.027	-0.027	0.000	0.000	0.000	0.000
95	H	91	PHE	0	0.029	-0.007	12.514	-0.070	-0.070	0.000	0.000	0.000	0.000
96	H	93	ALA	0	0.029	-0.005	11.355	-0.276	-0.276	0.000	0.000	0.000	0.000
97	H	94	ARG	1	0.805	0.882	8.473	2.849	2.849	0.000	0.000	0.000	0.000
98	H	95	GLU	-1	-0.814	-0.861	12.362	-0.904	-0.904	0.000	0.000	0.000	0.000
99	H	96	PHE	0	-0.036	-0.035	13.315	-0.060	-0.060	0.000	0.000	0.000	0.000
100	H	97	SER	0	-0.006	-0.017	15.304	0.098	0.098	0.000	0.000	0.000	0.000
101	H	98	SER	0	-0.039	-0.024	18.160	0.008	0.008	0.000	0.000	0.000	0.000
102	H	99	TYR	0	-0.021	-0.013	20.122	0.040	0.040	0.000	0.000	0.000	0.000
103	H	100	THR	0	-0.010	-0.013	22.666	0.034	0.034	0.000	0.000	0.000	0.000
104	H	100	ASP	-1	-0.894	-0.956	25.578	-0.243	-0.243	0.000	0.000	0.000	0.000
105	H	100	HIS	0	-0.039	-0.009	28.487	0.016	0.016	0.000	0.000	0.000	0.000
106	H	100	LEU	0	0.018	0.008	31.834	0.016	0.016	0.000	0.000	0.000	0.000
107	H	100	GLU	-1	-0.950	-0.963	33.826	-0.157	-0.157	0.000	0.000	0.000	0.000
108	H	100	TYR	0	-0.105	-0.058	31.982	-0.004	-0.004	0.000	0.000	0.000	0.000
109	H	100	TYR	0	0.026	0.014	27.573	0.004	0.004	0.000	0.000	0.000	0.000
110	H	100	TYR	0	-0.045	-0.017	26.886	-0.006	-0.006	0.000	0.000	0.000	0.000
111	H	100	ASP	-1	-0.777	-0.870	22.861	-0.594	-0.594	0.000	0.000	0.000	0.000
112	H	100	TYR	0	-0.037	-0.008	22.545	-0.004	-0.004	0.000	0.000	0.000	0.000
113	H	100	TYR	0	-0.020	-0.034	18.491	-0.084	-0.084	0.000	0.000	0.000	0.000
114	H	100	TYR	0	-0.003	0.004	16.527	0.057	0.057	0.000	0.000	0.000	0.000
115	H	100	MET	0	-0.015	-0.014	13.340	-0.084	-0.084	0.000	0.000	0.000	0.000
116	H	101	ASP	-1	-0.756	-0.842	10.631	-2.102	-2.102	0.000	0.000	0.000	0.000
117	H	102	VAL	0	-0.046	-0.013	5.567	-0.463	-0.463	0.000	0.000	0.000	0.000
118	H	103	TRP	0	0.016	-0.010	7.610	0.563	0.563	0.000	0.000	0.000	0.000
119	H	104	GLY	0	0.011	0.012	7.452	-0.618	-0.618	0.000	0.000	0.000	0.000
120	H	105	LYS	1	0.949	0.968	9.216	0.949	0.949	0.000	0.000	0.000	0.000
121	H	106	GLY	0	0.000	0.001	10.437	0.205	0.205	0.000	0.000	0.000	0.000
122	H	107	THR	0	-0.040	-0.029	13.973	0.100	0.100	0.000	0.000	0.000	0.000
123	H	108	THR	0	0.003	-0.004	17.114	-0.021	-0.021	0.000	0.000	0.000	0.000
124	H	109	VAL	0	-0.011	0.012	20.399	0.006	0.006	0.000	0.000	0.000	0.000
125	H	110	THR	0	-0.011	-0.010	23.650	0.023	0.023	0.000	0.000	0.000	0.000
126	H	111	VAL	0	0.006	0.010	26.908	0.002	0.002	0.000	0.000	0.000	0.000
127	H	112	SER	0	0.014	-0.004	30.204	0.014	0.014	0.000	0.000	0.000	0.000
128	H	113	SER	0	0.048	0.014	33.294	-0.006	-0.006	0.000	0.000	0.000	0.000
129	H	114	ALA	0	-0.040	0.004	35.430	0.010	0.010	0.000	0.000	0.000	0.000
130	H	115	SER	0	0.025	0.002	36.366	-0.011	-0.011	0.000	0.000	0.000	0.000
131	H	116	THR	0	-0.036	-0.025	35.921	0.004	0.004	0.000	0.000	0.000	0.000
132	H	117	LYS	1	0.816	0.902	37.439	0.060	0.060	0.000	0.000	0.000	0.000
133	H	118	GLY	0	0.089	0.056	38.729	0.002	0.002	0.000	0.000	0.000	0.000
134	H	119	PRO	0	-0.019	-0.009	38.949	-0.003	-0.003	0.000	0.000	0.000	0.000
135	H	120	SER	0	-0.039	-0.011	41.175	0.001	0.001	0.000	0.000	0.000	0.000
136	H	121	VAL	0	0.002	-0.011	42.102	0.001	0.001	0.000	0.000	0.000	0.000
137	H	122	PHE	0	0.004	0.002	44.564	0.000	0.000	0.000	0.000	0.000	0.000
138	H	123	PRO	0	-0.006	0.006	45.681	0.003	0.003	0.000	0.000	0.000	0.000
139	H	124	LEU	0	-0.043	-0.024	43.433	-0.003	-0.003	0.000	0.000	0.000	0.000
140	H	125	ALA	0	0.032	0.007	47.597	0.005	0.005	0.000	0.000	0.000	0.000
141	H	126	PRO	0	0.009	0.021	50.272	-0.001	-0.001	0.000	0.000	0.000	0.000
142	H	134	GLY	0	0.086	0.048	52.988	0.000	0.000	0.000	0.000	0.000	0.000
143	H	135	THR	0	-0.110	-0.060	47.658	-0.001	-0.001	0.000	0.000	0.000	0.000
144	H	136	ALA	0	0.027	0.017	49.188	-0.004	-0.004	0.000	0.000	0.000	0.000
145	H	137	ALA	0	0.005	0.013	45.193	0.005	0.005	0.000	0.000	0.000	0.000
146	H	138	LEU	0	0.027	0.023	45.544	-0.005	-0.005	0.000	0.000	0.000	0.000
147	H	139	GLY	0	0.046	-0.005	43.395	0.006	0.006	0.000	0.000	0.000	0.000
148	H	140	CYS	0	-0.081	0.001	41.780	0.001	0.001	0.000	0.000	0.000	0.000
149	H	141	LEU	0	0.021	0.023	41.163	0.001	0.001	0.000	0.000	0.000	0.000
150	H	142	VAL	0	-0.030	-0.015	37.950	-0.002	-0.002	0.000	0.000	0.000	0.000
151	H	143	LYS	1	0.978	0.972	39.208	0.034	0.034	0.000	0.000	0.000	0.000
152	H	144	ASP	-1	-0.824	-0.913	39.746	-0.056	-0.056	0.000	0.000	0.000	0.000
153	H	145	TYR	0	-0.026	-0.018	32.802	0.002	0.002	0.000	0.000	0.000	0.000
154	H	146	PHE	0	0.023	0.023	32.327	-0.006	-0.006	0.000	0.000	0.000	0.000
155	H	147	PRO	0	0.017	0.011	30.556	0.004	0.004	0.000	0.000	0.000	0.000
156	H	148	GLU	-1	-0.773	-0.870	28.680	-0.030	-0.030	0.000	0.000	0.000	0.000
157	H	149	PRO	0	-0.036	-0.025	28.170	-0.011	-0.011	0.000	0.000	0.000	0.000
158	H	150	VAL	0	0.020	-0.009	30.475	-0.003	-0.003	0.000	0.000	0.000	0.000
159	H	151	THR	0	-0.032	-0.005	31.363	0.007	0.007	0.000	0.000	0.000	0.000
160	H	152	VAL	0	-0.014	-0.022	33.854	-0.008	-0.008	0.000	0.000	0.000	0.000
161	H	153	SER	0	-0.006	0.006	35.929	0.011	0.011	0.000	0.000	0.000	0.000
162	H	154	TRP	0	0.020	0.023	38.325	-0.011	-0.011	0.000	0.000	0.000	0.000
163	H	155	ASN	0	0.007	0.006	41.729	0.002	0.002	0.000	0.000	0.000	0.000
164	H	156	SER	0	-0.001	-0.014	41.833	0.002	0.002	0.000	0.000	0.000	0.000
165	H	157	GLY	0	-0.015	-0.004	39.135	0.004	0.004	0.000	0.000	0.000	0.000
166	H	158	ALA	0	-0.030	-0.010	39.950	0.008	0.008	0.000	0.000	0.000	0.000
167	H	159	LEU	0	-0.023	0.006	41.766	0.003	0.003	0.000	0.000	0.000	0.000
168	H	160	THR	0	0.020	-0.003	36.690	-0.003	-0.003	0.000	0.000	0.000	0.000
169	H	161	SER	0	0.001	0.000	37.374	0.008	0.008	0.000	0.000	0.000	0.000
170	H	162	GLY	0	0.033	0.016	38.820	-0.007	-0.007	0.000	0.000	0.000	0.000
171	H	163	VAL	0	-0.019	0.000	36.876	-0.011	-0.011	0.000	0.000	0.000	0.000
172	H	164	HIS	0	0.015	0.006	32.898	0.012	0.012	0.000	0.000	0.000	0.000
173	H	165	THR	0	0.004	0.008	33.577	-0.013	-0.013	0.000	0.000	0.000	0.000
174	H	166	PHE	0	-0.006	-0.001	32.882	0.007	0.007	0.000	0.000	0.000	0.000
175	H	167	PRO	0	-0.001	-0.003	29.121	-0.007	-0.007	0.000	0.000	0.000	0.000
176	H	168	ALA	0	0.015	0.004	31.139	-0.002	-0.002	0.000	0.000	0.000	0.000
177	H	169	VAL	0	-0.031	-0.009	31.880	-0.005	-0.005	0.000	0.000	0.000	0.000
178	H	170	LEU	0	-0.031	-0.014	30.885	-0.002	-0.002	0.000	0.000	0.000	0.000
179	H	171	GLN	0	-0.060	-0.042	33.893	0.006	0.006	0.000	0.000	0.000	0.000
180	H	172	SER	0	0.044	0.007	36.736	-0.009	-0.009	0.000	0.000	0.000	0.000
181	H	173	SER	0	-0.021	-0.002	38.731	-0.008	-0.008	0.000	0.000	0.000	0.000
182	H	174	GLY	0	0.011	0.007	35.642	-0.005	-0.005	0.000	0.000	0.000	0.000
183	H	175	LEU	0	-0.053	-0.024	35.352	-0.004	-0.004	0.000	0.000	0.000	0.000
184	H	176	TYR	0	0.013	0.006	29.083	-0.005	-0.005	0.000	0.000	0.000	0.000
185	H	177	SER	0	0.027	0.002	35.605	0.005	0.005	0.000	0.000	0.000	0.000
186	H	178	LEU	0	0.018	0.042	33.433	-0.001	-0.001	0.000	0.000	0.000	0.000
187	H	179	SER	0	-0.001	-0.011	36.650	-0.002	-0.002	0.000	0.000	0.000	0.000
188	H	180	SER	0	-0.024	-0.011	37.216	0.006	0.006	0.000	0.000	0.000	0.000
189	H	181	VAL	0	0.003	-0.011	38.719	-0.005	-0.005	0.000	0.000	0.000	0.000
190	H	182	VAL	0	0.038	0.005	39.892	0.008	0.008	0.000	0.000	0.000	0.000
191	H	183	THR	0	-0.042	-0.014	42.283	-0.006	-0.006	0.000	0.000	0.000	0.000
192	H	184	VAL	0	0.001	0.001	44.637	0.006	0.006	0.000	0.000	0.000	0.000
193	H	185	PRO	0	0.044	0.012	47.474	-0.003	-0.003	0.000	0.000	0.000	0.000
194	H	186	SER	0	0.061	0.012	50.835	-0.003	-0.003	0.000	0.000	0.000	0.000
195	H	187	SER	0	-0.026	-0.011	53.550	-0.002	-0.002	0.000	0.000	0.000	0.000
196	H	188	SER	0	-0.028	-0.012	51.844	-0.001	-0.001	0.000	0.000	0.000	0.000
197	H	189	LEU	0	0.014	0.005	51.151	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	190	GLY	0	0.011	0.017	54.345	-0.003	-0.003	0.000	0.000	0.000	0.000
199	H	191	THR	0	-0.033	-0.018	56.338	-0.001	-0.001	0.000	0.000	0.000	0.000
200	H	192	GLN	0	-0.058	-0.028	49.946	0.002	0.002	0.000	0.000	0.000	0.000
201	H	193	THR	0	-0.010	0.005	51.824	-0.002	-0.002	0.000	0.000	0.000	0.000
202	H	194	TYR	0	0.065	0.020	46.736	0.006	0.006	0.000	0.000	0.000	0.000
203	H	195	THR	0	-0.005	-0.013	45.917	-0.007	-0.007	0.000	0.000	0.000	0.000
204	H	197	ASN	0	0.023	-0.016	40.274	0.000	0.000	0.000	0.000	0.000	0.000
205	H	198	VAL	0	0.007	0.000	38.240	0.004	0.004	0.000	0.000	0.000	0.000
206	H	199	ASN	0	-0.054	-0.038	34.418	-0.009	-0.009	0.000	0.000	0.000	0.000
207	H	200	HIS	0	0.055	0.036	34.360	0.007	0.007	0.000	0.000	0.000	0.000
208	H	201	LYS	1	0.994	0.982	31.203	-0.018	-0.018	0.000	0.000	0.000	0.000
209	H	202	PRO	0	-0.009	0.022	31.787	-0.004	-0.004	0.000	0.000	0.000	0.000
210	H	203	SER	0	0.002	-0.027	34.332	-0.007	-0.007	0.000	0.000	0.000	0.000
211	H	204	ASN	0	-0.085	-0.041	37.052	0.010	0.010	0.000	0.000	0.000	0.000
212	H	205	THR	0	0.015	0.020	38.880	0.003	0.003	0.000	0.000	0.000	0.000
213	H	206	LYS	1	0.927	0.957	38.394	-0.014	-0.014	0.000	0.000	0.000	0.000
214	H	207	VAL	0	0.004	-0.002	41.602	-0.003	-0.003	0.000	0.000	0.000	0.000
215	H	208	ASP	-1	-0.833	-0.890	43.084	0.030	0.030	0.000	0.000	0.000	0.000
216	H	209	LYS	1	0.888	0.941	45.256	-0.011	-0.011	0.000	0.000	0.000	0.000
217	H	210	ARG	1	0.886	0.938	46.968	-0.020	-0.020	0.000	0.000	0.000	0.000
218	H	211	VAL	0	-0.023	-0.024	46.552	-0.005	-0.005	0.000	0.000	0.000	0.000
219	H	212	GLU	-1	-0.888	-0.931	49.853	0.023	0.023	0.000	0.000	0.000	0.000
220	H	213	LEU	0	0.016	0.010	53.213	-0.002	-0.002	0.000	0.000	0.000	0.000

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