FMO DATABASE

FMODB ID: 49KJN

Calculation Name: 4NNP-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NNP

Chain ID: H

ChEMBL ID:

UniProt ID: A0A0H3

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	225
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2291932.458657
FMO2-HF: Nuclear repulsion	2207125.123969
FMO2-HF: Total energy	-84807.334688
FMO2-MP2: Total energy	-85054.724965

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:3:GLN)

Summations of interaction energy for fragment #1(H:3: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.
-30.951	-23.537	16.991	-10.21	-14.194	-0.07

Interaction energy analysis for fragmet #1(H:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.008

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	5	VAL	0	-0.014	-0.015	2.476	-4.880	-1.331	1.344	-2.380	-2.512	-0.013
4	H	6	GLU	-1	-0.774	-0.881	5.174	-4.053	-3.975	-0.001	-0.003	-0.075	0.000
5	H	7	SER	0	-0.046	-0.030	8.309	0.511	0.511	0.000	0.000	0.000	0.000
6	H	8	GLY	0	0.042	0.011	11.622	-0.086	-0.086	0.000	0.000	0.000	0.000
7	H	9	GLY	0	0.022	0.014	14.268	0.025	0.025	0.000	0.000	0.000	0.000
8	H	10	GLY	0	0.002	-0.008	15.816	0.072	0.072	0.000	0.000	0.000	0.000
9	H	11	LEU	0	-0.047	-0.014	18.284	-0.018	-0.018	0.000	0.000	0.000	0.000
10	H	12	VAL	0	-0.001	0.006	21.672	-0.011	-0.011	0.000	0.000	0.000	0.000
11	H	13	GLN	0	0.028	0.016	24.126	0.010	0.010	0.000	0.000	0.000	0.000
12	H	14	PRO	0	-0.024	-0.027	27.350	-0.023	-0.023	0.000	0.000	0.000	0.000
13	H	15	GLY	0	-0.004	0.006	28.382	0.017	0.017	0.000	0.000	0.000	0.000
14	H	16	GLY	0	-0.003	0.007	27.059	-0.005	-0.005	0.000	0.000	0.000	0.000
15	H	17	SER	0	-0.026	-0.045	24.526	-0.007	-0.007	0.000	0.000	0.000	0.000
16	H	18	LEU	0	-0.034	-0.008	18.329	0.024	0.024	0.000	0.000	0.000	0.000
17	H	19	ARG	1	0.894	0.954	17.754	0.775	0.775	0.000	0.000	0.000	0.000
18	H	20	LEU	0	0.022	0.034	13.301	-0.009	-0.009	0.000	0.000	0.000	0.000
19	H	21	SER	0	-0.030	-0.029	13.182	0.083	0.083	0.000	0.000	0.000	0.000
20	H	22	CYS	0	-0.098	-0.042	7.172	0.316	0.316	0.000	0.000	0.000	0.000
21	H	23	ALA	0	0.028	0.023	8.181	0.377	0.377	0.000	0.000	0.000	0.000
22	H	24	ALA	0	0.059	0.032	5.106	-1.142	-1.142	0.000	0.000	0.000	0.000
23	H	25	SER	0	-0.039	-0.039	2.341	0.041	1.631	1.412	-1.264	-1.738	-0.001
24	H	26	GLY	0	-0.022	-0.012	4.913	0.649	0.779	-0.001	-0.006	-0.123	0.000
25	H	27	PHE	0	-0.048	-0.017	2.683	0.056	0.733	0.102	-0.195	-0.584	0.000
26	H	28	ASN	0	-0.015	-0.012	8.052	-0.400	-0.400	0.000	0.000	0.000	0.000
27	H	29	PHE	0	0.017	-0.002	5.253	0.184	0.184	0.000	0.000	0.000	0.000
28	H	30	SER	0	0.023	0.024	10.090	-0.138	-0.138	0.000	0.000	0.000	0.000
29	H	31	SER	0	0.029	0.013	9.924	-0.147	-0.147	0.000	0.000	0.000	0.000
30	H	32	SER	0	0.023	0.031	12.202	0.050	0.050	0.000	0.000	0.000	0.000
31	H	33	SER	0	-0.071	-0.060	13.865	0.045	0.045	0.000	0.000	0.000	0.000
32	H	34	ILE	0	-0.001	0.003	11.245	-0.205	-0.205	0.000	0.000	0.000	0.000
33	H	35	HIS	1	0.812	0.895	11.931	1.526	1.526	0.000	0.000	0.000	0.000
34	H	36	TRP	0	-0.006	0.008	10.623	-0.417	-0.417	0.000	0.000	0.000	0.000
35	H	37	VAL	0	-0.004	-0.006	11.199	0.264	0.264	0.000	0.000	0.000	0.000
36	H	38	ARG	1	0.794	0.874	11.888	0.431	0.431	0.000	0.000	0.000	0.000
37	H	39	GLN	0	0.027	0.021	11.947	-0.070	-0.070	0.000	0.000	0.000	0.000
38	H	40	ALA	0	0.041	0.031	14.655	0.038	0.038	0.000	0.000	0.000	0.000
39	H	41	PRO	0	0.002	-0.021	17.285	0.013	0.013	0.000	0.000	0.000	0.000
40	H	42	GLY	0	0.009	0.013	17.817	0.014	0.014	0.000	0.000	0.000	0.000
41	H	43	LYS	1	0.898	0.960	17.960	0.251	0.251	0.000	0.000	0.000	0.000
42	H	44	GLY	0	0.054	0.028	16.421	-0.007	-0.007	0.000	0.000	0.000	0.000
43	H	45	LEU	0	-0.005	-0.004	11.472	-0.014	-0.014	0.000	0.000	0.000	0.000
44	H	46	GLU	-1	-0.781	-0.850	15.314	-0.487	-0.487	0.000	0.000	0.000	0.000
45	H	47	TRP	0	-0.008	-0.014	15.394	-0.060	-0.060	0.000	0.000	0.000	0.000
46	H	48	VAL	0	0.000	-0.005	15.732	0.099	0.099	0.000	0.000	0.000	0.000
47	H	49	ALA	0	0.027	0.005	16.542	0.094	0.094	0.000	0.000	0.000	0.000
48	H	50	SER	0	0.007	0.023	15.963	-0.190	-0.190	0.000	0.000	0.000	0.000
49	H	51	ILE	0	-0.013	0.002	16.176	0.106	0.106	0.000	0.000	0.000	0.000
50	H	52	TYR	0	-0.030	-0.040	16.830	-0.113	-0.113	0.000	0.000	0.000	0.000
51	H	53	SER	0	-0.044	-0.044	14.880	0.041	0.041	0.000	0.000	0.000	0.000
52	H	54	TYR	0	-0.014	0.001	17.908	0.033	0.033	0.000	0.000	0.000	0.000
53	H	55	SER	0	0.028	0.010	21.051	0.020	0.020	0.000	0.000	0.000	0.000
54	H	56	GLY	0	-0.004	0.006	21.349	0.032	0.032	0.000	0.000	0.000	0.000
55	H	57	TYR	0	-0.008	0.000	22.350	-0.002	-0.002	0.000	0.000	0.000	0.000
56	H	58	THR	0	-0.021	-0.016	20.904	-0.058	-0.058	0.000	0.000	0.000	0.000
57	H	59	TYR	0	0.012	0.004	21.127	0.056	0.056	0.000	0.000	0.000	0.000
58	H	60	TYR	0	0.033	0.014	20.645	-0.087	-0.087	0.000	0.000	0.000	0.000
59	H	61	ALA	0	0.063	0.047	20.967	0.059	0.059	0.000	0.000	0.000	0.000
60	H	62	ASP	-1	-0.843	-0.929	22.780	-0.384	-0.384	0.000	0.000	0.000	0.000
61	H	63	SER	0	-0.016	-0.010	22.003	0.017	0.017	0.000	0.000	0.000	0.000
62	H	64	VAL	0	-0.012	-0.006	20.400	0.010	0.010	0.000	0.000	0.000	0.000
63	H	65	LYS	1	0.852	0.914	23.704	0.429	0.429	0.000	0.000	0.000	0.000
64	H	66	GLY	0	-0.008	0.003	26.119	0.026	0.026	0.000	0.000	0.000	0.000
65	H	67	ARG	1	0.705	0.831	23.581	0.455	0.455	0.000	0.000	0.000	0.000
66	H	68	PHE	0	-0.004	-0.022	19.201	-0.007	-0.007	0.000	0.000	0.000	0.000
67	H	69	THR	0	-0.044	-0.018	21.390	0.025	0.025	0.000	0.000	0.000	0.000
68	H	70	ILE	0	0.004	0.008	15.115	-0.040	-0.040	0.000	0.000	0.000	0.000
69	H	71	SER	0	-0.016	-0.008	17.906	0.077	0.077	0.000	0.000	0.000	0.000
70	H	72	ALA	0	0.053	0.011	15.684	-0.131	-0.131	0.000	0.000	0.000	0.000
71	H	73	ASP	-1	-0.770	-0.843	15.564	-0.917	-0.917	0.000	0.000	0.000	0.000
72	H	74	THR	0	0.004	-0.006	18.369	-0.021	-0.021	0.000	0.000	0.000	0.000
73	H	75	SER	0	-0.044	-0.036	15.947	0.003	0.003	0.000	0.000	0.000	0.000
74	H	76	LYS	1	0.834	0.912	15.060	0.761	0.761	0.000	0.000	0.000	0.000
75	H	77	ASN	0	0.055	0.027	11.427	-0.265	-0.265	0.000	0.000	0.000	0.000
76	H	78	THR	0	-0.026	-0.002	10.728	-0.430	-0.430	0.000	0.000	0.000	0.000
77	H	79	ALA	0	-0.009	-0.009	12.425	0.222	0.222	0.000	0.000	0.000	0.000
78	H	80	TYR	0	0.011	-0.019	13.378	-0.096	-0.096	0.000	0.000	0.000	0.000
79	H	81	LEU	0	0.008	0.002	15.506	0.011	0.011	0.000	0.000	0.000	0.000
80	H	82	GLN	0	-0.018	-0.002	17.153	0.009	0.009	0.000	0.000	0.000	0.000
81	H	83	MET	0	-0.017	0.000	17.745	-0.013	-0.013	0.000	0.000	0.000	0.000
82	H	84	ASN	0	0.080	0.044	21.747	0.036	0.036	0.000	0.000	0.000	0.000
83	H	85	SER	0	0.018	0.015	25.461	0.004	0.004	0.000	0.000	0.000	0.000
84	H	86	LEU	0	0.007	0.019	21.301	0.003	0.003	0.000	0.000	0.000	0.000
85	H	87	ARG	1	0.903	0.944	24.841	0.365	0.365	0.000	0.000	0.000	0.000
86	H	88	ALA	0	0.070	0.025	24.308	-0.025	-0.025	0.000	0.000	0.000	0.000
87	H	89	GLU	-1	-0.930	-0.971	23.428	-0.306	-0.306	0.000	0.000	0.000	0.000
88	H	90	ASP	-1	-0.767	-0.831	20.795	-0.496	-0.496	0.000	0.000	0.000	0.000
89	H	91	THR	0	-0.027	-0.005	19.208	-0.055	-0.055	0.000	0.000	0.000	0.000
90	H	92	ALA	0	-0.006	-0.007	15.623	0.031	0.031	0.000	0.000	0.000	0.000
91	H	93	VAL	0	0.010	0.022	9.618	0.019	0.019	0.000	0.000	0.000	0.000
92	H	94	TYR	0	-0.027	-0.042	11.931	-0.037	-0.037	0.000	0.000	0.000	0.000
93	H	95	TYR	0	0.012	-0.003	6.499	-0.022	-0.022	0.000	0.000	0.000	0.000
94	H	97	ALA	0	0.029	0.009	6.467	-1.174	-1.174	0.000	0.000	0.000	0.000
95	H	98	ARG	1	0.846	0.902	7.460	3.168	3.168	0.000	0.000	0.000	0.000
96	H	99	GLN	0	0.096	0.067	9.740	-0.043	-0.043	0.000	0.000	0.000	0.000
97	H	100	SER	0	0.003	-0.039	8.693	0.091	0.091	0.000	0.000	0.000	0.000
98	H	101	SER	0	-0.078	-0.064	10.529	0.070	0.070	0.000	0.000	0.000	0.000
99	H	102	ALA	0	-0.016	-0.007	12.338	0.068	0.068	0.000	0.000	0.000	0.000
100	H	103	GLU	-1	-0.850	-0.898	8.742	0.362	0.362	0.000	0.000	0.000	0.000
101	H	104	ILE	0	-0.072	-0.026	12.077	0.034	0.034	0.000	0.000	0.000	0.000
102	H	105	GLU	-1	-0.895	-0.936	14.588	-0.224	-0.224	0.000	0.000	0.000	0.000
103	H	106	SER	0	-0.042	-0.033	18.205	0.043	0.043	0.000	0.000	0.000	0.000
104	H	107	TRP	0	-0.035	-0.014	19.780	-0.059	-0.059	0.000	0.000	0.000	0.000
105	H	108	TYR	0	-0.008	-0.004	22.610	0.003	0.003	0.000	0.000	0.000	0.000
106	H	109	TYR	0	0.042	0.005	24.033	-0.015	-0.015	0.000	0.000	0.000	0.000
107	H	110	TYR	0	-0.037	-0.018	25.355	-0.013	-0.013	0.000	0.000	0.000	0.000
108	H	111	SER	0	-0.033	-0.030	22.110	0.029	0.029	0.000	0.000	0.000	0.000
109	H	112	GLY	0	-0.009	0.018	21.334	-0.015	-0.015	0.000	0.000	0.000	0.000
110	H	113	GLU	-1	-0.773	-0.836	16.416	-0.897	-0.897	0.000	0.000	0.000	0.000
111	H	114	ALA	0	0.001	-0.004	14.350	0.043	0.043	0.000	0.000	0.000	0.000
112	H	115	MET	0	-0.056	-0.026	10.009	-0.084	-0.084	0.000	0.000	0.000	0.000
113	H	116	ASP	-1	-0.718	-0.815	8.795	-1.303	-1.303	0.000	0.000	0.000	0.000
114	H	117	TYR	0	-0.079	-0.057	2.762	-0.857	-0.294	0.151	-0.177	-0.536	-0.001
115	H	118	TRP	0	-0.016	-0.037	3.764	0.121	0.624	0.000	-0.138	-0.365	0.000
116	H	119	GLY	0	0.014	0.015	2.213	-13.694	-11.356	4.215	-3.077	-3.476	-0.036
117	H	120	GLN	0	0.003	0.000	1.869	-10.196	-12.332	9.766	-2.921	-4.709	-0.019
118	H	121	GLY	0	0.004	0.005	4.030	0.886	1.008	0.003	-0.049	-0.076	0.000
119	H	122	THR	0	-0.049	-0.021	7.608	0.632	0.632	0.000	0.000	0.000	0.000
120	H	123	LEU	0	-0.037	-0.018	10.856	-0.031	-0.031	0.000	0.000	0.000	0.000
121	H	124	VAL	0	-0.017	-0.002	13.677	0.011	0.011	0.000	0.000	0.000	0.000
122	H	125	THR	0	-0.020	-0.017	17.079	0.036	0.036	0.000	0.000	0.000	0.000
123	H	126	VAL	0	0.017	0.013	20.360	0.011	0.011	0.000	0.000	0.000	0.000
124	H	127	SER	0	-0.002	-0.010	23.673	0.024	0.024	0.000	0.000	0.000	0.000
125	H	128	SER	0	0.029	0.004	26.583	-0.006	-0.006	0.000	0.000	0.000	0.000
126	H	129	ALA	0	-0.034	-0.002	27.792	0.011	0.011	0.000	0.000	0.000	0.000
127	H	130	SER	0	0.032	0.009	27.701	-0.015	-0.015	0.000	0.000	0.000	0.000
128	H	131	THR	0	-0.004	0.006	23.991	0.004	0.004	0.000	0.000	0.000	0.000
129	H	132	LYS	1	0.796	0.887	26.099	-0.042	-0.042	0.000	0.000	0.000	0.000
130	H	133	GLY	0	0.096	0.052	25.240	0.006	0.006	0.000	0.000	0.000	0.000
131	H	134	PRO	0	-0.085	-0.024	23.826	-0.013	-0.013	0.000	0.000	0.000	0.000
132	H	135	SER	0	0.024	0.016	26.912	0.002	0.002	0.000	0.000	0.000	0.000
133	H	136	VAL	0	0.021	0.005	26.303	0.013	0.013	0.000	0.000	0.000	0.000
134	H	137	PHE	0	-0.004	-0.006	28.962	-0.013	-0.013	0.000	0.000	0.000	0.000
135	H	138	PRO	0	0.011	0.021	30.101	0.016	0.016	0.000	0.000	0.000	0.000
136	H	139	LEU	0	-0.037	-0.020	29.028	-0.018	-0.018	0.000	0.000	0.000	0.000
137	H	140	ALA	0	0.040	0.016	32.227	0.016	0.016	0.000	0.000	0.000	0.000
138	H	141	PRO	0	0.056	0.026	33.474	-0.007	-0.007	0.000	0.000	0.000	0.000
139	H	142	SER	0	0.014	-0.020	35.620	-0.016	-0.016	0.000	0.000	0.000	0.000
140	H	143	SER	0	0.036	0.018	38.886	0.009	0.009	0.000	0.000	0.000	0.000
141	H	144	LYS	1	0.934	0.958	39.641	-0.145	-0.145	0.000	0.000	0.000	0.000
142	H	145	SER	0	-0.025	0.034	34.495	-0.004	-0.004	0.000	0.000	0.000	0.000
143	H	146	THR	0	-0.024	-0.026	34.892	0.014	0.014	0.000	0.000	0.000	0.000
144	H	147	SER	0	0.015	0.009	35.661	-0.012	-0.012	0.000	0.000	0.000	0.000
145	H	148	GLY	0	-0.016	0.007	37.565	0.000	0.000	0.000	0.000	0.000	0.000
146	H	149	GLY	0	0.033	0.017	36.752	0.001	0.001	0.000	0.000	0.000	0.000
147	H	150	THR	0	-0.021	-0.015	31.702	0.008	0.008	0.000	0.000	0.000	0.000
148	H	151	ALA	0	0.004	-0.003	32.667	-0.023	-0.023	0.000	0.000	0.000	0.000
149	H	152	ALA	0	-0.010	0.004	30.224	0.025	0.025	0.000	0.000	0.000	0.000
150	H	153	LEU	0	-0.008	0.006	28.463	-0.027	-0.027	0.000	0.000	0.000	0.000
151	H	154	GLY	0	0.049	0.002	27.281	0.030	0.030	0.000	0.000	0.000	0.000
152	H	155	CYS	0	-0.049	0.003	24.297	0.021	0.021	0.000	0.000	0.000	0.000
153	H	156	LEU	0	0.019	0.018	26.035	0.016	0.016	0.000	0.000	0.000	0.000
154	H	157	VAL	0	0.028	0.015	22.994	-0.011	-0.011	0.000	0.000	0.000	0.000
155	H	158	LYS	1	0.871	0.902	26.104	-0.085	-0.085	0.000	0.000	0.000	0.000
156	H	159	ASP	-1	-0.804	-0.864	28.184	0.062	0.062	0.000	0.000	0.000	0.000
157	H	160	TYR	0	-0.044	-0.043	20.108	0.004	0.004	0.000	0.000	0.000	0.000
158	H	161	PHE	0	0.053	0.030	23.757	-0.010	-0.010	0.000	0.000	0.000	0.000
159	H	162	PRO	0	0.029	0.028	20.288	0.008	0.008	0.000	0.000	0.000	0.000
160	H	163	GLU	-1	-0.776	-0.879	17.110	0.193	0.193	0.000	0.000	0.000	0.000
161	H	164	PRO	0	-0.010	-0.004	13.987	-0.059	-0.059	0.000	0.000	0.000	0.000
162	H	165	VAL	0	-0.019	-0.021	16.696	-0.014	-0.014	0.000	0.000	0.000	0.000
163	H	166	THR	0	-0.062	-0.026	13.769	0.092	0.092	0.000	0.000	0.000	0.000
164	H	167	VAL	0	0.027	-0.011	16.738	-0.080	-0.080	0.000	0.000	0.000	0.000
165	H	168	SER	0	-0.022	-0.002	17.404	0.107	0.107	0.000	0.000	0.000	0.000
166	H	169	TRP	0	0.009	0.002	19.158	-0.104	-0.104	0.000	0.000	0.000	0.000
167	H	170	ASN	0	0.008	-0.014	21.686	0.032	0.032	0.000	0.000	0.000	0.000
168	H	171	SER	0	-0.024	-0.019	20.879	-0.002	-0.002	0.000	0.000	0.000	0.000
169	H	172	GLY	0	0.017	0.014	18.273	0.051	0.051	0.000	0.000	0.000	0.000
170	H	173	ALA	0	-0.034	-0.008	18.947	0.051	0.051	0.000	0.000	0.000	0.000
171	H	174	LEU	0	-0.036	-0.011	21.545	-0.019	-0.019	0.000	0.000	0.000	0.000
172	H	175	THR	0	0.036	0.003	16.671	0.025	0.025	0.000	0.000	0.000	0.000
173	H	176	SER	0	0.019	0.007	19.293	-0.012	-0.012	0.000	0.000	0.000	0.000
174	H	177	GLY	0	0.037	0.023	21.238	-0.050	-0.050	0.000	0.000	0.000	0.000
175	H	178	VAL	0	-0.059	-0.025	19.640	-0.058	-0.058	0.000	0.000	0.000	0.000
176	H	179	HIS	0	-0.002	0.006	20.427	0.043	0.043	0.000	0.000	0.000	0.000
177	H	180	THR	0	0.006	0.003	18.072	-0.070	-0.070	0.000	0.000	0.000	0.000
178	H	181	PHE	0	-0.019	0.005	19.177	0.028	0.028	0.000	0.000	0.000	0.000
179	H	182	PRO	0	0.031	-0.003	18.411	0.012	0.012	0.000	0.000	0.000	0.000
180	H	183	ALA	0	-0.012	0.015	19.121	-0.015	-0.015	0.000	0.000	0.000	0.000
181	H	184	VAL	0	-0.008	-0.008	21.047	-0.028	-0.028	0.000	0.000	0.000	0.000
182	H	185	LEU	0	-0.033	-0.011	24.361	0.003	0.003	0.000	0.000	0.000	0.000
183	H	186	GLN	0	-0.022	-0.020	25.876	0.007	0.007	0.000	0.000	0.000	0.000
184	H	187	SER	0	0.026	0.001	29.555	-0.011	-0.011	0.000	0.000	0.000	0.000
185	H	188	SER	0	-0.006	-0.002	31.654	-0.009	-0.009	0.000	0.000	0.000	0.000
186	H	189	GLY	0	0.019	0.016	29.241	-0.007	-0.007	0.000	0.000	0.000	0.000
187	H	190	LEU	0	-0.049	-0.015	27.191	-0.007	-0.007	0.000	0.000	0.000	0.000
188	H	191	TYR	0	0.021	0.011	21.377	-0.002	-0.002	0.000	0.000	0.000	0.000
189	H	192	SER	0	-0.072	-0.055	25.070	0.006	0.006	0.000	0.000	0.000	0.000
190	H	193	LEU	0	0.041	0.030	19.960	-0.006	-0.006	0.000	0.000	0.000	0.000
191	H	194	SER	0	0.005	-0.007	23.921	-0.007	-0.007	0.000	0.000	0.000	0.000
192	H	195	SER	0	0.015	0.002	20.919	0.026	0.026	0.000	0.000	0.000	0.000
193	H	196	VAL	0	0.017	-0.001	23.430	-0.040	-0.040	0.000	0.000	0.000	0.000
194	H	197	VAL	0	0.013	0.008	23.804	0.047	0.047	0.000	0.000	0.000	0.000
195	H	198	THR	0	-0.032	-0.011	25.619	-0.035	-0.035	0.000	0.000	0.000	0.000
196	H	199	VAL	0	0.026	0.011	27.209	0.032	0.032	0.000	0.000	0.000	0.000
197	H	200	PRO	0	0.050	0.019	29.675	-0.022	-0.022	0.000	0.000	0.000	0.000
198	H	201	SER	0	-0.005	-0.022	32.833	-0.005	-0.005	0.000	0.000	0.000	0.000
199	H	202	SER	0	-0.001	0.001	35.893	-0.008	-0.008	0.000	0.000	0.000	0.000
200	H	203	SER	0	-0.007	0.005	33.181	-0.007	-0.007	0.000	0.000	0.000	0.000
201	H	204	LEU	0	-0.028	-0.008	33.589	0.012	0.012	0.000	0.000	0.000	0.000
202	H	205	GLY	0	0.028	0.004	35.678	-0.016	-0.016	0.000	0.000	0.000	0.000
203	H	206	THR	0	-0.010	0.004	36.339	-0.001	-0.001	0.000	0.000	0.000	0.000
204	H	207	GLN	0	-0.009	0.005	30.911	0.015	0.015	0.000	0.000	0.000	0.000
205	H	208	THR	0	-0.002	0.010	30.119	-0.011	-0.011	0.000	0.000	0.000	0.000
206	H	209	TYR	0	0.003	-0.011	28.014	0.032	0.032	0.000	0.000	0.000	0.000
207	H	210	ILE	0	-0.023	-0.019	26.091	-0.032	-0.032	0.000	0.000	0.000	0.000
208	H	212	ASN	0	0.027	-0.001	20.857	0.005	0.005	0.000	0.000	0.000	0.000
209	H	213	VAL	0	0.012	0.003	20.958	0.050	0.050	0.000	0.000	0.000	0.000
210	H	214	ASN	0	-0.006	-0.012	18.102	-0.072	-0.072	0.000	0.000	0.000	0.000
211	H	215	HIS	0	0.026	0.029	18.563	0.053	0.053	0.000	0.000	0.000	0.000
212	H	216	LYS	1	1.028	0.999	12.839	-0.606	-0.606	0.000	0.000	0.000	0.000
213	H	217	PRO	0	0.005	0.011	18.215	-0.036	-0.036	0.000	0.000	0.000	0.000
214	H	218	SER	0	-0.021	-0.022	20.777	-0.021	-0.021	0.000	0.000	0.000	0.000
215	H	219	ASN	0	-0.037	-0.018	22.050	0.009	0.009	0.000	0.000	0.000	0.000
216	H	220	THR	0	0.019	0.014	23.084	0.015	0.015	0.000	0.000	0.000	0.000
217	H	221	LYS	1	0.896	0.958	21.927	-0.218	-0.218	0.000	0.000	0.000	0.000
218	H	222	VAL	0	-0.032	-0.023	23.658	-0.023	-0.023	0.000	0.000	0.000	0.000
219	H	223	ASP	-1	-0.823	-0.903	24.305	0.372	0.372	0.000	0.000	0.000	0.000
220	H	224	LYS	1	0.849	0.909	26.613	-0.203	-0.203	0.000	0.000	0.000	0.000
221	H	225	LYS	1	0.902	0.946	28.651	-0.168	-0.168	0.000	0.000	0.000	0.000
222	H	226	VAL	0	-0.033	-0.019	29.037	-0.016	-0.016	0.000	0.000	0.000	0.000
223	H	227	GLU	-1	-0.854	-0.910	31.997	0.188	0.188	0.000	0.000	0.000	0.000
224	H	228	PRO	0	0.004	-0.011	35.566	-0.004	-0.004	0.000	0.000	0.000	0.000
225	H	229	LYS	1	0.961	1.002	37.653	-0.140	-0.140	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:3:GLN)