FMO DATABASE

FMODB ID: 2J55R

Calculation Name: 4ZTP-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZTP

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2166479.157903
FMO2-HF: Nuclear repulsion	2083465.83295
FMO2-HF: Total energy	-83013.324954
FMO2-MP2: Total energy	-83251.311529

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.
-10.195	-3.163	8.441	-5.87	-9.603	-0.041

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 : -0.057 / q_NPA : -0.018

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	LEU	0	0.017	-0.013	3.865	-0.466	1.481	-0.019	-0.980	-0.947	0.004
4	H	4	GLU	-1	-0.925	-0.959	7.062	-0.587	-0.587	0.000	0.000	0.000	0.000
5	H	5	GLU	-1	-0.775	-0.870	10.386	-1.103	-1.103	0.000	0.000	0.000	0.000
6	H	6	SER	0	-0.016	-0.014	13.841	0.081	0.081	0.000	0.000	0.000	0.000
7	H	7	GLY	0	0.036	0.008	17.026	0.001	0.001	0.000	0.000	0.000	0.000
8	H	8	GLY	0	0.017	0.016	20.119	0.020	0.020	0.000	0.000	0.000	0.000
9	H	9	GLY	0	0.013	0.001	21.900	0.019	0.019	0.000	0.000	0.000	0.000
10	H	10	PRO	0	-0.039	-0.016	25.343	-0.004	-0.004	0.000	0.000	0.000	0.000
11	H	11	VAL	0	0.027	0.007	27.960	0.010	0.010	0.000	0.000	0.000	0.000
12	H	12	LYS	1	0.849	0.926	30.728	0.152	0.152	0.000	0.000	0.000	0.000
13	H	13	PRO	0	0.012	-0.015	33.161	-0.005	-0.005	0.000	0.000	0.000	0.000
14	H	14	GLY	0	-0.013	0.005	34.263	0.009	0.009	0.000	0.000	0.000	0.000
15	H	15	GLY	0	-0.010	0.006	32.039	0.005	0.005	0.000	0.000	0.000	0.000
16	H	16	THR	0	-0.029	-0.035	27.648	-0.002	-0.002	0.000	0.000	0.000	0.000
17	H	17	LEU	0	0.005	0.011	23.823	0.004	0.004	0.000	0.000	0.000	0.000
18	H	18	THR	0	-0.036	-0.038	20.783	0.017	0.017	0.000	0.000	0.000	0.000
19	H	19	LEU	0	-0.002	0.032	17.851	0.005	0.005	0.000	0.000	0.000	0.000
20	H	20	THR	0	-0.007	-0.014	15.560	0.014	0.014	0.000	0.000	0.000	0.000
21	H	21	CYS	0	-0.020	-0.009	10.264	0.000	0.000	0.000	0.000	0.000	0.000
22	H	22	LYS	1	0.896	0.965	8.477	0.202	0.202	0.000	0.000	0.000	0.000
23	H	23	ALA	0	0.055	0.019	5.608	-0.297	-0.297	0.000	0.000	0.000	0.000
24	H	24	SER	0	-0.002	-0.022	4.414	0.374	0.518	-0.001	-0.032	-0.111	0.000
25	H	25	GLY	0	0.034	0.015	2.458	-2.431	-1.067	2.324	-1.779	-1.910	-0.016
26	H	26	ILE	0	-0.035	-0.015	2.261	-5.866	-3.945	4.984	-2.617	-4.288	-0.025
27	H	27	ASP	-1	-0.720	-0.814	3.543	1.833	1.827	0.012	0.175	-0.181	0.000
28	H	28	PHE	0	-0.059	-0.044	5.759	-0.442	-0.442	0.000	0.000	0.000	0.000
29	H	29	SER	0	-0.081	-0.055	9.270	-0.170	-0.170	0.000	0.000	0.000	0.000
30	H	30	SER	0	0.017	0.011	8.650	-0.125	-0.125	0.000	0.000	0.000	0.000
31	H	31	PHE	0	-0.034	-0.025	10.287	-0.094	-0.094	0.000	0.000	0.000	0.000
32	H	32	TYR	0	-0.025	-0.026	5.950	0.071	0.071	0.000	0.000	0.000	0.000
33	H	33	TYR	0	0.015	0.012	9.927	0.038	0.038	0.000	0.000	0.000	0.000
34	H	34	MET	0	-0.006	-0.002	8.057	-0.277	-0.277	0.000	0.000	0.000	0.000
35	H	34	CYS	0	-0.069	-0.017	10.902	0.082	0.082	0.000	0.000	0.000	0.000
36	H	35	TRP	0	0.022	0.011	12.917	-0.153	-0.153	0.000	0.000	0.000	0.000
37	H	36	VAL	0	-0.002	-0.006	15.214	0.083	0.083	0.000	0.000	0.000	0.000
38	H	37	ARG	1	0.752	0.850	17.305	0.299	0.299	0.000	0.000	0.000	0.000
39	H	38	GLN	0	0.005	-0.003	19.847	-0.040	-0.040	0.000	0.000	0.000	0.000
40	H	39	ALA	0	0.050	0.033	21.806	0.006	0.006	0.000	0.000	0.000	0.000
41	H	40	PRO	0	-0.001	-0.018	25.426	-0.010	-0.010	0.000	0.000	0.000	0.000
42	H	41	GLY	0	0.029	0.033	26.219	0.026	0.026	0.000	0.000	0.000	0.000
43	H	42	LYS	1	0.838	0.913	25.635	0.313	0.313	0.000	0.000	0.000	0.000
44	H	43	GLY	0	0.061	0.034	23.291	-0.028	-0.028	0.000	0.000	0.000	0.000
45	H	44	LEU	0	0.010	0.005	16.580	0.006	0.006	0.000	0.000	0.000	0.000
46	H	45	GLU	-1	-0.824	-0.878	20.604	-0.295	-0.295	0.000	0.000	0.000	0.000
47	H	46	TRP	0	0.002	-0.021	17.210	-0.010	-0.010	0.000	0.000	0.000	0.000
48	H	47	ILE	0	-0.031	-0.009	19.188	0.048	0.048	0.000	0.000	0.000	0.000
49	H	48	ALA	0	0.021	-0.001	18.592	0.053	0.053	0.000	0.000	0.000	0.000
50	H	50	ILE	0	-0.001	-0.005	13.961	0.055	0.055	0.000	0.000	0.000	0.000
51	H	51	VAL	0	0.032	0.037	13.559	-0.073	-0.073	0.000	0.000	0.000	0.000
52	H	51	THR	0	-0.014	-0.014	9.154	-0.002	-0.002	0.000	0.000	0.000	0.000
53	H	51	ASP	-1	-0.785	-0.856	12.466	0.108	0.108	0.000	0.000	0.000	0.000
54	H	52	ILE	0	-0.034	-0.031	15.240	-0.034	-0.034	0.000	0.000	0.000	0.000
55	H	53	THR	0	-0.035	-0.043	18.555	-0.028	-0.028	0.000	0.000	0.000	0.000
56	H	54	GLY	0	-0.009	0.010	17.525	-0.012	-0.012	0.000	0.000	0.000	0.000
57	H	55	GLU	-1	-0.846	-0.888	18.596	-0.089	-0.089	0.000	0.000	0.000	0.000
58	H	56	SER	0	-0.008	-0.018	18.205	-0.031	-0.031	0.000	0.000	0.000	0.000
59	H	57	TYR	0	-0.071	-0.059	17.315	0.006	0.006	0.000	0.000	0.000	0.000
60	H	58	TYR	0	0.019	0.009	20.190	-0.046	-0.046	0.000	0.000	0.000	0.000
61	H	59	ALA	0	0.034	0.025	22.626	0.026	0.026	0.000	0.000	0.000	0.000
62	H	60	THR	0	-0.014	-0.043	24.346	0.008	0.008	0.000	0.000	0.000	0.000
63	H	61	TRP	0	0.012	0.016	23.195	0.023	0.023	0.000	0.000	0.000	0.000
64	H	62	ALA	0	0.030	0.025	24.306	0.004	0.004	0.000	0.000	0.000	0.000
65	H	63	LYS	1	0.872	0.933	26.243	0.177	0.177	0.000	0.000	0.000	0.000
66	H	64	GLY	0	0.025	0.026	27.526	0.010	0.010	0.000	0.000	0.000	0.000
67	H	65	ARG	1	0.807	0.876	28.511	0.217	0.217	0.000	0.000	0.000	0.000
68	H	66	PHE	0	-0.010	-0.007	22.694	-0.009	-0.009	0.000	0.000	0.000	0.000
69	H	67	ALA	0	0.015	0.013	23.024	0.015	0.015	0.000	0.000	0.000	0.000
70	H	68	ILE	0	-0.036	-0.006	15.036	-0.022	-0.022	0.000	0.000	0.000	0.000
71	H	69	SER	0	-0.003	-0.005	17.896	0.046	0.046	0.000	0.000	0.000	0.000
72	H	70	LYS	1	0.890	0.939	13.361	-0.049	-0.049	0.000	0.000	0.000	0.000
73	H	71	THR	0	-0.002	-0.007	15.278	0.031	0.031	0.000	0.000	0.000	0.000
74	H	72	SER	0	0.005	-0.009	13.348	0.050	0.050	0.000	0.000	0.000	0.000
75	H	73	SER	0	0.005	0.002	11.922	-0.051	-0.051	0.000	0.000	0.000	0.000
76	H	74	THR	0	-0.019	-0.001	8.347	0.020	0.020	0.000	0.000	0.000	0.000
77	H	75	THR	0	-0.018	0.005	9.881	-0.079	-0.079	0.000	0.000	0.000	0.000
78	H	76	VAL	0	0.031	0.028	11.310	0.073	0.073	0.000	0.000	0.000	0.000
79	H	77	THR	0	-0.025	-0.014	13.532	-0.044	-0.044	0.000	0.000	0.000	0.000
80	H	78	LEU	0	0.021	0.005	16.723	0.006	0.006	0.000	0.000	0.000	0.000
81	H	79	GLN	0	-0.010	0.007	19.229	0.009	0.009	0.000	0.000	0.000	0.000
82	H	80	MET	0	-0.031	-0.011	22.568	-0.019	-0.019	0.000	0.000	0.000	0.000
83	H	81	THR	0	0.024	0.003	25.128	0.015	0.015	0.000	0.000	0.000	0.000
84	H	81	SER	0	0.023	0.002	28.964	-0.002	-0.002	0.000	0.000	0.000	0.000
85	H	81	LEU	0	-0.033	0.007	26.751	-0.003	-0.003	0.000	0.000	0.000	0.000
86	H	82	THR	0	0.029	0.001	30.762	0.019	0.019	0.000	0.000	0.000	0.000
87	H	83	ALA	0	0.017	0.003	31.016	-0.015	-0.015	0.000	0.000	0.000	0.000
88	H	84	ALA	0	0.002	-0.007	30.930	-0.014	-0.014	0.000	0.000	0.000	0.000
89	H	85	ASP	-1	-0.735	-0.816	26.868	-0.260	-0.260	0.000	0.000	0.000	0.000
90	H	86	THR	0	-0.053	-0.019	26.136	-0.022	-0.022	0.000	0.000	0.000	0.000
91	H	87	ALA	0	0.005	-0.005	22.916	0.006	0.006	0.000	0.000	0.000	0.000
92	H	88	THR	0	0.013	0.017	18.106	0.034	0.034	0.000	0.000	0.000	0.000
93	H	89	TYR	0	-0.035	-0.040	18.386	0.012	0.012	0.000	0.000	0.000	0.000
94	H	90	PHE	0	0.022	0.004	13.418	0.008	0.008	0.000	0.000	0.000	0.000
95	H	92	ALA	0	0.005	-0.007	9.234	-0.254	-0.254	0.000	0.000	0.000	0.000
96	H	93	ARG	1	0.900	0.938	3.324	-0.122	0.728	0.062	-0.263	-0.649	-0.002
97	H	94	GLY	0	0.023	0.017	7.851	-0.275	-0.275	0.000	0.000	0.000	0.000
98	H	95	ASP	-1	-0.798	-0.884	6.859	0.327	0.327	0.000	0.000	0.000	0.000
99	H	96	THR	0	-0.022	-0.025	9.407	-0.058	-0.058	0.000	0.000	0.000	0.000
100	H	97	TYR	0	-0.027	-0.009	12.743	0.050	0.050	0.000	0.000	0.000	0.000
101	H	98	GLY	0	0.024	0.026	15.047	0.033	0.033	0.000	0.000	0.000	0.000
102	H	99	TYR	0	-0.051	-0.042	15.674	-0.065	-0.065	0.000	0.000	0.000	0.000
103	H	99	GLY	0	-0.038	-0.010	16.991	-0.035	-0.035	0.000	0.000	0.000	0.000
104	H	99	ASP	-1	-0.886	-0.940	15.380	0.405	0.405	0.000	0.000	0.000	0.000
105	H	99	THR	0	-0.025	-0.017	10.584	0.096	0.096	0.000	0.000	0.000	0.000
106	H	99	VAL	0	-0.002	-0.004	8.212	-0.152	-0.152	0.000	0.000	0.000	0.000
107	H	99	TYR	0	-0.025	-0.003	9.893	-0.218	-0.218	0.000	0.000	0.000	0.000
108	H	99	ALA	0	-0.012	-0.022	11.169	-0.008	-0.008	0.000	0.000	0.000	0.000
109	H	99	LEU	0	-0.027	-0.015	10.029	-0.034	-0.034	0.000	0.000	0.000	0.000
110	H	100	ASN	0	-0.039	-0.015	5.346	-0.804	-0.804	0.000	0.000	0.000	0.000
111	H	101	LEU	0	-0.009	0.008	2.345	-1.701	-0.889	1.079	-0.374	-1.517	-0.002
112	H	102	TRP	0	0.002	-0.025	5.725	0.988	0.988	0.000	0.000	0.000	0.000
113	H	103	GLY	0	0.031	0.035	7.781	-0.637	-0.637	0.000	0.000	0.000	0.000
114	H	104	PRO	0	-0.046	-0.026	10.026	0.103	0.103	0.000	0.000	0.000	0.000
115	H	105	GLY	0	0.001	0.000	13.168	0.133	0.133	0.000	0.000	0.000	0.000
116	H	106	THR	0	-0.046	-0.028	15.439	0.091	0.091	0.000	0.000	0.000	0.000
117	H	107	LEU	0	-0.034	-0.009	18.421	0.011	0.011	0.000	0.000	0.000	0.000
118	H	108	VAL	0	0.023	0.015	22.108	0.028	0.028	0.000	0.000	0.000	0.000
119	H	109	THR	0	-0.077	-0.053	24.724	0.003	0.003	0.000	0.000	0.000	0.000
120	H	110	VAL	0	0.007	0.028	28.480	0.015	0.015	0.000	0.000	0.000	0.000
121	H	111	SER	0	-0.017	-0.023	30.968	0.008	0.008	0.000	0.000	0.000	0.000
122	H	112	SER	0	0.052	0.014	34.313	0.001	0.001	0.000	0.000	0.000	0.000
123	H	113	GLY	0	0.005	0.011	37.364	0.008	0.008	0.000	0.000	0.000	0.000
124	H	114	GLN	0	0.049	0.024	36.012	-0.010	-0.010	0.000	0.000	0.000	0.000
125	H	115	PRO	0	-0.006	-0.005	32.281	0.000	0.000	0.000	0.000	0.000	0.000
126	H	116	LYS	1	0.831	0.911	34.391	0.154	0.154	0.000	0.000	0.000	0.000
127	H	117	ALA	0	0.080	0.044	34.575	-0.010	-0.010	0.000	0.000	0.000	0.000
128	H	118	PRO	0	-0.040	-0.001	33.598	0.006	0.006	0.000	0.000	0.000	0.000
129	H	119	SER	0	-0.008	-0.008	36.489	0.007	0.007	0.000	0.000	0.000	0.000
130	H	120	VAL	0	0.024	0.013	36.369	-0.005	-0.005	0.000	0.000	0.000	0.000
131	H	121	PHE	0	-0.030	-0.020	39.134	0.010	0.010	0.000	0.000	0.000	0.000
132	H	122	PRO	0	0.060	0.031	40.173	-0.008	-0.008	0.000	0.000	0.000	0.000
133	H	123	LEU	0	-0.064	-0.031	38.812	0.001	0.001	0.000	0.000	0.000	0.000
134	H	124	ALA	0	0.028	0.010	41.780	-0.003	-0.003	0.000	0.000	0.000	0.000
135	H	125	PRO	0	0.033	0.027	44.362	-0.002	-0.002	0.000	0.000	0.000	0.000
136	H	126	CYM	-1	-0.814	-0.861	46.849	-0.080	-0.080	0.000	0.000	0.000	0.000
137	H	127	CYS	0	-0.038	-0.029	50.529	0.001	0.001	0.000	0.000	0.000	0.000
138	H	128	GLY	0	-0.038	-0.049	52.850	0.003	0.003	0.000	0.000	0.000	0.000
139	H	129	ASP	-1	-0.937	-0.956	48.501	-0.088	-0.088	0.000	0.000	0.000	0.000
140	H	130	THR	0	-0.045	-0.027	51.651	0.004	0.004	0.000	0.000	0.000	0.000
141	H	131	PRO	0	-0.037	-0.022	49.937	-0.003	-0.003	0.000	0.000	0.000	0.000
142	H	132	SER	0	0.032	0.015	45.484	0.003	0.003	0.000	0.000	0.000	0.000
143	H	133	SER	0	0.006	0.007	45.703	-0.001	-0.001	0.000	0.000	0.000	0.000
144	H	134	THR	0	-0.039	-0.010	40.974	-0.001	-0.001	0.000	0.000	0.000	0.000
145	H	135	VAL	0	0.084	0.054	41.619	0.002	0.002	0.000	0.000	0.000	0.000
146	H	136	THR	0	-0.018	-0.022	38.179	-0.011	-0.011	0.000	0.000	0.000	0.000
147	H	137	LEU	0	0.023	0.022	38.703	0.006	0.006	0.000	0.000	0.000	0.000
148	H	138	GLY	0	0.029	-0.006	37.078	-0.011	-0.011	0.000	0.000	0.000	0.000
149	H	139	CYS	0	-0.061	0.003	34.281	0.006	0.006	0.000	0.000	0.000	0.000
150	H	140	LEU	0	-0.006	0.009	36.451	-0.011	-0.011	0.000	0.000	0.000	0.000
151	H	141	VAL	0	0.014	-0.001	32.881	0.009	0.009	0.000	0.000	0.000	0.000
152	H	142	LYS	1	0.994	0.986	35.606	0.120	0.120	0.000	0.000	0.000	0.000
153	H	143	GLY	0	0.043	0.016	37.984	0.006	0.006	0.000	0.000	0.000	0.000
154	H	144	TYR	0	-0.021	-0.026	30.209	0.016	0.016	0.000	0.000	0.000	0.000
155	H	145	LEU	0	-0.002	0.007	33.178	-0.006	-0.006	0.000	0.000	0.000	0.000
156	H	146	PRO	0	0.007	0.005	28.669	0.016	0.016	0.000	0.000	0.000	0.000
157	H	147	GLU	-1	-0.724	-0.814	26.844	-0.287	-0.287	0.000	0.000	0.000	0.000
158	H	148	PRO	0	-0.003	0.000	23.404	-0.001	-0.001	0.000	0.000	0.000	0.000
159	H	149	VAL	0	-0.020	-0.018	26.555	0.021	0.021	0.000	0.000	0.000	0.000
160	H	150	THR	0	-0.013	-0.009	24.372	-0.025	-0.025	0.000	0.000	0.000	0.000
161	H	151	VAL	0	-0.030	-0.029	27.310	0.022	0.022	0.000	0.000	0.000	0.000
162	H	152	THR	0	-0.020	-0.007	26.778	-0.020	-0.020	0.000	0.000	0.000	0.000
163	H	153	TRP	0	0.027	0.012	29.432	0.017	0.017	0.000	0.000	0.000	0.000
164	H	154	ASN	0	0.018	-0.008	31.586	-0.004	-0.004	0.000	0.000	0.000	0.000
165	H	155	SER	0	-0.018	-0.011	30.920	0.005	0.005	0.000	0.000	0.000	0.000
166	H	156	GLY	0	0.020	0.020	28.026	-0.003	-0.003	0.000	0.000	0.000	0.000
167	H	157	THR	0	-0.065	-0.038	28.636	-0.002	-0.002	0.000	0.000	0.000	0.000
168	H	158	LEU	0	-0.036	-0.009	31.142	0.004	0.004	0.000	0.000	0.000	0.000
169	H	159	THR	0	0.038	0.003	25.909	-0.010	-0.010	0.000	0.000	0.000	0.000
170	H	160	ASN	0	0.025	0.012	28.290	-0.022	-0.022	0.000	0.000	0.000	0.000
171	H	161	GLY	0	0.060	0.030	29.623	0.012	0.012	0.000	0.000	0.000	0.000
172	H	162	VAL	0	-0.047	-0.017	28.816	0.009	0.009	0.000	0.000	0.000	0.000
173	H	163	ARG	1	0.827	0.918	29.371	0.165	0.165	0.000	0.000	0.000	0.000
174	H	164	THR	0	0.015	0.012	27.778	0.024	0.024	0.000	0.000	0.000	0.000
175	H	165	PHE	0	-0.015	0.006	28.521	-0.020	-0.020	0.000	0.000	0.000	0.000
176	H	166	PRO	0	0.022	-0.001	27.553	-0.005	-0.005	0.000	0.000	0.000	0.000
177	H	167	SER	0	-0.050	-0.043	29.092	0.021	0.021	0.000	0.000	0.000	0.000
178	H	168	VAL	0	0.011	0.007	31.129	-0.004	-0.004	0.000	0.000	0.000	0.000
179	H	169	ARG	1	0.853	0.931	32.432	0.225	0.225	0.000	0.000	0.000	0.000
180	H	170	GLN	0	-0.008	-0.002	35.035	0.008	0.008	0.000	0.000	0.000	0.000
181	H	171	SER	0	0.049	0.016	38.308	-0.005	-0.005	0.000	0.000	0.000	0.000
182	H	172	SER	0	0.001	0.002	40.830	-0.001	-0.001	0.000	0.000	0.000	0.000
183	H	173	GLY	0	0.017	0.014	36.754	0.001	0.001	0.000	0.000	0.000	0.000
184	H	174	LEU	0	-0.042	-0.004	35.449	-0.012	-0.012	0.000	0.000	0.000	0.000
185	H	175	TYR	0	0.027	0.008	29.560	0.000	0.000	0.000	0.000	0.000	0.000
186	H	176	SER	0	-0.008	-0.016	34.747	0.015	0.015	0.000	0.000	0.000	0.000
187	H	177	LEU	0	0.017	0.024	29.604	-0.007	-0.007	0.000	0.000	0.000	0.000
188	H	178	SER	0	0.019	0.006	33.431	0.011	0.011	0.000	0.000	0.000	0.000
189	H	179	SER	0	0.011	-0.005	30.861	-0.012	-0.012	0.000	0.000	0.000	0.000
190	H	180	VAL	0	0.027	0.016	33.295	0.015	0.015	0.000	0.000	0.000	0.000
191	H	181	VAL	0	0.020	0.018	33.182	-0.014	-0.014	0.000	0.000	0.000	0.000
192	H	182	SER	0	-0.010	-0.018	34.803	0.008	0.008	0.000	0.000	0.000	0.000
193	H	183	VAL	0	-0.026	-0.003	35.907	-0.005	-0.005	0.000	0.000	0.000	0.000
194	H	184	THR	0	0.039	0.010	38.465	0.000	0.000	0.000	0.000	0.000	0.000
195	H	185	SER	0	-0.045	-0.033	41.198	-0.002	-0.002	0.000	0.000	0.000	0.000
196	H	186	SER	0	-0.014	-0.021	42.268	0.004	0.004	0.000	0.000	0.000	0.000
197	H	187	SER	0	0.019	0.003	45.029	-0.001	-0.001	0.000	0.000	0.000	0.000
198	H	188	GLN	0	-0.013	0.015	39.010	0.002	0.002	0.000	0.000	0.000	0.000
199	H	189	PRO	0	0.022	0.023	40.883	-0.003	-0.003	0.000	0.000	0.000	0.000
200	H	190	VAL	0	0.029	0.018	37.364	-0.004	-0.004	0.000	0.000	0.000	0.000
201	H	191	THR	0	0.027	0.013	36.589	0.004	0.004	0.000	0.000	0.000	0.000
202	H	193	ASN	0	0.070	0.022	31.527	0.001	0.001	0.000	0.000	0.000	0.000
203	H	194	VAL	0	-0.026	-0.009	31.523	-0.016	-0.016	0.000	0.000	0.000	0.000
204	H	195	ALA	0	0.014	0.005	28.520	0.014	0.014	0.000	0.000	0.000	0.000
205	H	196	HIS	0	0.014	0.011	29.336	-0.005	-0.005	0.000	0.000	0.000	0.000
206	H	197	PRO	0	0.050	0.021	24.877	0.016	0.016	0.000	0.000	0.000	0.000
207	H	198	ALA	0	-0.001	0.006	27.365	0.012	0.012	0.000	0.000	0.000	0.000
208	H	199	THR	0	-0.024	-0.029	28.983	0.014	0.014	0.000	0.000	0.000	0.000
209	H	200	ASN	0	0.008	0.003	29.831	0.007	0.007	0.000	0.000	0.000	0.000
210	H	201	THR	0	0.015	0.008	30.823	0.009	0.009	0.000	0.000	0.000	0.000
211	H	202	LYS	1	0.870	0.917	29.812	0.135	0.135	0.000	0.000	0.000	0.000
212	H	203	VAL	0	-0.037	-0.016	33.434	0.011	0.011	0.000	0.000	0.000	0.000
213	H	204	ASP	-1	-0.824	-0.891	35.578	-0.137	-0.137	0.000	0.000	0.000	0.000
214	H	205	LYS	1	0.852	0.898	37.270	0.120	0.120	0.000	0.000	0.000	0.000
215	H	206	THR	0	-0.020	-0.012	39.124	-0.004	-0.004	0.000	0.000	0.000	0.000
216	H	207	VAL	0	-0.036	-0.024	39.573	0.003	0.003	0.000	0.000	0.000	0.000
217	H	208	ALA	0	0.000	0.005	42.327	0.003	0.003	0.000	0.000	0.000	0.000
218	H	209	PRO	0	-0.010	-0.028	45.139	-0.002	-0.002	0.000	0.000	0.000	0.000
219	H	210	SER	0	-0.051	-0.014	46.324	0.001	0.001	0.000	0.000	0.000	0.000
220	H	211	THR	0	0.030	0.024	49.187	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)