FMO DATABASE

FMODB ID: 724MK

Calculation Name: 1U6A-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U6A

Chain ID: H

ChEMBL ID:

UniProt ID: Q6N089

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	-2248071.090945
FMO2-HF: Nuclear repulsion	2166018.065587
FMO2-HF: Total energy	-82053.025358
FMO2-MP2: Total energy	-82293.963749

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:2:VAL)

Summations of interaction energy for fragment #1(H:2:VAL)

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.
-7.436	-1.725	9.34	-4.246	-10.801	-0.024

Interaction energy analysis for fragmet #1(H:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / 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	4	LEU	0	0.005	-0.005	2.625	-1.126	1.993	0.456	-1.508	-2.067	0.007
4	H	5	GLN	0	0.000	-0.014	5.286	-0.110	-0.103	-0.001	-0.001	-0.004	0.000
5	H	6	GLU	-1	-0.767	-0.883	8.926	-0.650	-0.650	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.039	-0.011	11.639	-0.009	-0.009	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.049	0.004	14.949	0.039	0.039	0.000	0.000	0.000	0.000
8	H	9	PRO	0	-0.032	-0.001	18.395	-0.020	-0.020	0.000	0.000	0.000	0.000
9	H	10	GLY	0	0.076	0.037	21.159	-0.011	-0.011	0.000	0.000	0.000	0.000
10	H	11	LEU	0	-0.081	-0.038	22.801	0.005	0.005	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.003	0.000	24.359	0.003	0.003	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.936	0.997	27.382	0.098	0.098	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.012	-0.014	30.361	0.001	0.001	0.000	0.000	0.000	0.000
14	H	15	SER	0	-0.065	-0.040	31.577	0.007	0.007	0.000	0.000	0.000	0.000
15	H	16	GLU	-1	-0.842	-0.916	29.117	-0.084	-0.084	0.000	0.000	0.000	0.000
16	H	17	THR	0	-0.021	-0.026	24.454	0.001	0.001	0.000	0.000	0.000	0.000
17	H	18	LEU	0	0.005	0.026	20.120	-0.003	-0.003	0.000	0.000	0.000	0.000
18	H	19	SER	0	-0.041	-0.045	20.004	0.021	0.021	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.005	0.020	15.512	-0.016	-0.016	0.000	0.000	0.000	0.000
20	H	21	THR	0	0.024	0.008	13.651	0.044	0.044	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.060	0.003	8.021	-0.054	-0.054	0.000	0.000	0.000	0.000
22	H	23	THR	0	0.018	0.014	8.463	0.189	0.189	0.000	0.000	0.000	0.000
23	H	24	VAL	0	0.016	0.012	2.633	-0.648	-0.552	1.148	-0.209	-1.034	0.000
24	H	25	SER	0	-0.003	-0.003	3.735	0.133	0.467	0.002	-0.094	-0.241	0.000
25	H	26	GLY	0	0.016	0.005	2.367	-4.272	-2.623	3.071	-2.409	-2.311	-0.023
26	H	27	GLY	0	0.047	0.022	2.419	-0.239	1.195	3.860	-2.201	-3.093	-0.008
27	H	28	SER	0	-0.008	0.006	2.927	1.089	-1.314	0.142	2.620	-0.359	0.001
28	H	29	ILE	0	0.041	0.024	5.453	0.170	0.170	0.000	0.000	0.000	0.000
29	H	30	SER	0	-0.010	-0.017	7.271	-0.092	-0.092	0.000	0.000	0.000	0.000
30	H	31	SER	0	0.009	-0.006	8.579	0.139	0.139	0.000	0.000	0.000	0.000
31	H	32	HIS	0	-0.012	-0.007	5.228	0.002	0.002	0.000	0.000	0.000	0.000
32	H	33	TYR	0	0.012	0.012	8.819	-0.100	-0.100	0.000	0.000	0.000	0.000
33	H	34	TRP	0	-0.023	-0.011	3.034	-0.386	0.006	0.044	-0.081	-0.355	0.001
34	H	35	SER	0	0.052	-0.001	9.906	-0.016	-0.016	0.000	0.000	0.000	0.000
35	H	36	TRP	0	-0.017	0.003	11.302	-0.087	-0.087	0.000	0.000	0.000	0.000
36	H	37	ILE	0	-0.016	-0.015	13.010	0.044	0.044	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.841	0.924	15.794	0.103	0.103	0.000	0.000	0.000	0.000
38	H	39	GLN	0	0.020	0.024	18.478	-0.016	-0.016	0.000	0.000	0.000	0.000
39	H	40	SER	0	0.000	0.003	20.661	-0.001	-0.001	0.000	0.000	0.000	0.000
40	H	41	PRO	0	0.028	-0.002	24.193	-0.008	-0.008	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.020	0.015	25.269	0.015	0.015	0.000	0.000	0.000	0.000
42	H	43	LYS	1	0.925	0.971	25.115	0.150	0.150	0.000	0.000	0.000	0.000
43	H	44	GLY	0	0.041	0.015	23.295	-0.020	-0.020	0.000	0.000	0.000	0.000
44	H	45	LEU	0	-0.003	0.005	16.747	0.001	0.001	0.000	0.000	0.000	0.000
45	H	46	GLN	0	0.049	0.028	20.046	0.016	0.016	0.000	0.000	0.000	0.000
46	H	47	TRP	0	-0.014	0.000	15.274	-0.018	-0.018	0.000	0.000	0.000	0.000
47	H	48	ILE	0	-0.015	-0.009	17.277	0.016	0.016	0.000	0.000	0.000	0.000
48	H	49	GLY	0	0.030	-0.004	16.854	0.020	0.020	0.000	0.000	0.000	0.000
49	H	50	TYR	0	-0.004	0.000	13.348	-0.025	-0.025	0.000	0.000	0.000	0.000
50	H	51	ILE	0	-0.022	-0.025	12.386	-0.008	-0.008	0.000	0.000	0.000	0.000
51	H	52	TYR	0	-0.010	-0.007	12.344	0.028	0.028	0.000	0.000	0.000	0.000
52	H	53	TYR	0	0.040	0.035	10.817	-0.021	-0.021	0.000	0.000	0.000	0.000
53	H	54	SER	0	-0.038	-0.017	12.643	-0.032	-0.032	0.000	0.000	0.000	0.000
54	H	55	GLY	0	0.029	0.013	15.800	-0.026	-0.026	0.000	0.000	0.000	0.000
55	H	56	SER	0	-0.034	-0.003	17.717	-0.034	-0.034	0.000	0.000	0.000	0.000
56	H	57	THR	0	0.006	0.007	16.876	0.009	0.009	0.000	0.000	0.000	0.000
57	H	58	ASN	0	-0.012	-0.005	18.340	-0.012	-0.012	0.000	0.000	0.000	0.000
58	H	59	TYR	0	0.017	0.007	18.689	-0.016	-0.016	0.000	0.000	0.000	0.000
59	H	60	SER	0	0.019	0.023	21.249	0.006	0.006	0.000	0.000	0.000	0.000
60	H	61	PRO	0	0.038	-0.011	22.998	-0.001	-0.001	0.000	0.000	0.000	0.000
61	H	62	SER	0	-0.008	-0.010	25.588	0.000	0.000	0.000	0.000	0.000	0.000
62	H	63	LEU	0	-0.038	-0.005	22.029	-0.004	-0.004	0.000	0.000	0.000	0.000
63	H	64	LYS	1	0.993	0.992	24.443	-0.018	-0.018	0.000	0.000	0.000	0.000
64	H	65	SER	0	-0.012	0.002	25.432	0.003	0.003	0.000	0.000	0.000	0.000
65	H	66	ARG	1	0.846	0.910	26.206	0.078	0.078	0.000	0.000	0.000	0.000
66	H	67	VAL	0	-0.019	0.007	20.189	-0.009	-0.009	0.000	0.000	0.000	0.000
67	H	68	THR	0	-0.013	-0.020	21.069	0.014	0.014	0.000	0.000	0.000	0.000
68	H	69	ILE	0	-0.044	-0.011	14.796	-0.016	-0.016	0.000	0.000	0.000	0.000
69	H	70	SER	0	-0.019	-0.003	16.653	0.017	0.017	0.000	0.000	0.000	0.000
70	H	71	VAL	0	0.020	-0.003	11.622	-0.016	-0.016	0.000	0.000	0.000	0.000
71	H	72	GLU	-1	-0.812	-0.888	12.954	0.090	0.090	0.000	0.000	0.000	0.000
72	H	73	THR	0	0.030	-0.015	11.262	0.006	0.006	0.000	0.000	0.000	0.000
73	H	74	ALA	0	0.012	0.024	11.996	0.053	0.053	0.000	0.000	0.000	0.000
74	H	75	LYS	1	0.842	0.906	12.524	-0.048	-0.048	0.000	0.000	0.000	0.000
75	H	76	ASN	0	-0.041	-0.020	5.224	0.094	0.094	0.000	0.000	0.000	0.000
76	H	77	GLN	0	-0.006	-0.020	8.005	-0.038	-0.038	0.000	0.000	0.000	0.000
77	H	78	PHE	0	0.028	0.015	7.207	0.078	0.078	0.000	0.000	0.000	0.000
78	H	79	SER	0	-0.042	-0.028	12.062	-0.064	-0.064	0.000	0.000	0.000	0.000
79	H	80	LEU	0	-0.003	0.009	14.864	0.029	0.029	0.000	0.000	0.000	0.000
80	H	81	LYS	1	0.946	0.958	17.211	0.044	0.044	0.000	0.000	0.000	0.000
81	H	82	LEU	0	-0.007	0.010	20.967	0.010	0.010	0.000	0.000	0.000	0.000
82	H	82	THR	0	0.042	0.004	23.327	-0.005	-0.005	0.000	0.000	0.000	0.000
83	H	82	SER	0	-0.019	-0.017	26.955	-0.001	-0.001	0.000	0.000	0.000	0.000
84	H	82	MET	0	-0.036	0.010	23.696	0.001	0.001	0.000	0.000	0.000	0.000
85	H	83	THR	0	0.042	0.014	28.360	0.005	0.005	0.000	0.000	0.000	0.000
86	H	84	ALA	0	0.072	0.026	28.842	-0.008	-0.008	0.000	0.000	0.000	0.000
87	H	85	ALA	0	0.000	0.005	29.005	-0.010	-0.010	0.000	0.000	0.000	0.000
88	H	86	ASP	-1	-0.800	-0.864	25.075	-0.106	-0.106	0.000	0.000	0.000	0.000
89	H	87	THR	0	0.018	0.021	24.298	-0.014	-0.014	0.000	0.000	0.000	0.000
90	H	88	ALA	0	-0.038	-0.030	21.361	0.004	0.004	0.000	0.000	0.000	0.000
91	H	89	VAL	0	0.012	0.021	16.760	0.001	0.001	0.000	0.000	0.000	0.000
92	H	90	TYR	0	-0.017	-0.038	16.222	0.020	0.020	0.000	0.000	0.000	0.000
93	H	91	TYR	0	0.042	0.001	12.074	-0.042	-0.042	0.000	0.000	0.000	0.000
94	H	93	ALA	0	0.052	0.007	7.520	-0.203	-0.203	0.000	0.000	0.000	0.000
95	H	94	ARG	1	0.828	0.926	3.690	-1.275	-0.931	0.003	-0.044	-0.302	0.000
96	H	95	GLY	0	-0.001	0.037	7.166	-0.082	-0.082	0.000	0.000	0.000	0.000
97	H	96	PRO	0	-0.043	-0.037	10.246	-0.031	-0.031	0.000	0.000	0.000	0.000
98	H	97	VAL	0	-0.009	-0.008	12.873	0.003	0.003	0.000	0.000	0.000	0.000
99	H	98	PRO	0	0.000	0.014	11.323	0.067	0.067	0.000	0.000	0.000	0.000
100	H	99	ALA	0	-0.008	-0.012	9.226	-0.012	-0.012	0.000	0.000	0.000	0.000
101	H	100	VAL	0	-0.063	-0.019	11.289	-0.033	-0.033	0.000	0.000	0.000	0.000
102	H	100	PHE	0	0.048	0.014	13.870	-0.032	-0.032	0.000	0.000	0.000	0.000
103	H	100	TYR	0	-0.007	0.015	17.129	-0.022	-0.022	0.000	0.000	0.000	0.000
104	H	100	GLY	0	0.050	0.011	15.129	0.041	0.041	0.000	0.000	0.000	0.000
105	H	100	ASP	-1	-0.857	-0.940	15.315	0.153	0.153	0.000	0.000	0.000	0.000
106	H	100	TYR	0	0.001	-0.006	14.096	0.036	0.036	0.000	0.000	0.000	0.000
107	H	100	ARG	1	0.877	0.929	9.861	-0.257	-0.257	0.000	0.000	0.000	0.000
108	H	100	LEU	0	-0.035	-0.012	10.833	0.062	0.062	0.000	0.000	0.000	0.000
109	H	101	ASP	-1	-0.832	-0.911	6.978	-0.731	-0.731	0.000	0.000	0.000	0.000
110	H	102	PRO	0	0.027	0.029	2.369	-0.229	0.510	0.615	-0.319	-1.035	-0.002
111	H	103	TRP	0	-0.033	-0.041	5.701	0.501	0.501	0.000	0.000	0.000	0.000
112	H	104	GLY	0	-0.008	0.012	7.078	-0.490	-0.490	0.000	0.000	0.000	0.000
113	H	105	GLN	0	-0.062	-0.035	8.619	0.124	0.124	0.000	0.000	0.000	0.000
114	H	106	GLY	0	-0.030	-0.010	11.838	0.112	0.112	0.000	0.000	0.000	0.000
115	H	107	THR	0	-0.048	-0.029	13.987	-0.003	-0.003	0.000	0.000	0.000	0.000
116	H	108	LEU	0	-0.019	-0.007	16.786	0.031	0.031	0.000	0.000	0.000	0.000
117	H	109	VAL	0	-0.017	-0.004	19.790	0.010	0.010	0.000	0.000	0.000	0.000
118	H	110	THR	0	0.006	-0.010	22.452	0.010	0.010	0.000	0.000	0.000	0.000
119	H	111	VAL	0	-0.011	0.002	26.219	0.004	0.004	0.000	0.000	0.000	0.000
120	H	112	SER	0	0.000	-0.009	28.588	0.007	0.007	0.000	0.000	0.000	0.000
121	H	113	SER	0	0.036	0.010	31.880	-0.002	-0.002	0.000	0.000	0.000	0.000
122	H	114	ALA	0	-0.016	0.001	34.050	0.004	0.004	0.000	0.000	0.000	0.000
123	H	115	SER	0	0.003	-0.009	33.157	-0.004	-0.004	0.000	0.000	0.000	0.000
124	H	116	THR	0	-0.008	0.000	29.040	-0.005	-0.005	0.000	0.000	0.000	0.000
125	H	117	LYS	1	0.854	0.913	31.799	0.128	0.128	0.000	0.000	0.000	0.000
126	H	118	GLY	0	0.061	0.035	31.341	-0.009	-0.009	0.000	0.000	0.000	0.000
127	H	119	PRO	0	-0.018	-0.016	30.295	0.009	0.009	0.000	0.000	0.000	0.000
128	H	120	SER	0	-0.056	-0.014	33.362	0.006	0.006	0.000	0.000	0.000	0.000
129	H	121	VAL	0	0.004	-0.002	32.472	-0.002	-0.002	0.000	0.000	0.000	0.000
130	H	122	PHE	0	0.019	0.011	35.735	0.007	0.007	0.000	0.000	0.000	0.000
131	H	123	PRO	0	0.042	0.020	37.130	-0.008	-0.008	0.000	0.000	0.000	0.000
132	H	124	LEU	0	-0.053	-0.013	36.270	0.006	0.006	0.000	0.000	0.000	0.000
133	H	125	ALA	0	0.030	-0.003	38.947	-0.004	-0.004	0.000	0.000	0.000	0.000
134	H	126	PRO	0	0.020	0.029	39.392	0.002	0.002	0.000	0.000	0.000	0.000
135	H	127	SER	0	0.033	0.016	41.621	0.006	0.006	0.000	0.000	0.000	0.000
136	H	128	SER	0	0.012	0.002	44.731	-0.002	-0.002	0.000	0.000	0.000	0.000
137	H	129	LYS	1	0.939	0.952	46.841	0.073	0.073	0.000	0.000	0.000	0.000
138	H	130	SER	0	-0.011	0.015	41.140	0.001	0.001	0.000	0.000	0.000	0.000
139	H	131	THR	0	-0.002	-0.005	41.659	-0.006	-0.006	0.000	0.000	0.000	0.000
140	H	132	SER	0	-0.016	-0.016	42.464	0.004	0.004	0.000	0.000	0.000	0.000
141	H	133	GLY	0	0.034	0.032	42.534	-0.003	-0.003	0.000	0.000	0.000	0.000
142	H	134	GLY	0	-0.004	-0.011	41.501	0.000	0.000	0.000	0.000	0.000	0.000
143	H	135	THR	0	-0.052	-0.007	37.181	-0.006	-0.006	0.000	0.000	0.000	0.000
144	H	136	ALA	0	0.068	0.033	38.480	0.006	0.006	0.000	0.000	0.000	0.000
145	H	137	ALA	0	-0.007	-0.003	37.012	-0.008	-0.008	0.000	0.000	0.000	0.000
146	H	138	LEU	0	0.014	0.017	34.288	0.008	0.008	0.000	0.000	0.000	0.000
147	H	139	GLY	0	0.049	-0.003	33.930	-0.010	-0.010	0.000	0.000	0.000	0.000
148	H	140	CYS	0	-0.140	-0.038	29.505	-0.003	-0.003	0.000	0.000	0.000	0.000
149	H	141	LEU	0	0.025	0.027	34.095	-0.006	-0.006	0.000	0.000	0.000	0.000
150	H	142	VAL	0	-0.018	-0.013	30.709	0.004	0.004	0.000	0.000	0.000	0.000
151	H	143	LYS	1	0.869	0.900	34.062	0.107	0.107	0.000	0.000	0.000	0.000
152	H	144	ASP	-1	-0.779	-0.874	35.692	-0.112	-0.112	0.000	0.000	0.000	0.000
153	H	145	TYR	0	0.018	0.013	28.966	0.005	0.005	0.000	0.000	0.000	0.000
154	H	146	PHE	0	0.043	0.038	31.090	-0.001	-0.001	0.000	0.000	0.000	0.000
155	H	147	PRO	0	0.002	0.003	26.776	0.005	0.005	0.000	0.000	0.000	0.000
156	H	148	GLU	-1	-0.787	-0.883	25.875	-0.218	-0.218	0.000	0.000	0.000	0.000
157	H	149	PRO	0	-0.004	-0.016	21.744	0.002	0.002	0.000	0.000	0.000	0.000
158	H	150	VAL	0	-0.004	-0.020	24.995	0.001	0.001	0.000	0.000	0.000	0.000
159	H	151	THR	0	-0.026	-0.006	20.972	-0.017	-0.017	0.000	0.000	0.000	0.000
160	H	152	VAL	0	-0.002	-0.021	24.249	0.019	0.019	0.000	0.000	0.000	0.000
161	H	153	SER	0	-0.017	-0.001	22.766	-0.024	-0.024	0.000	0.000	0.000	0.000
162	H	154	TRP	0	0.032	0.025	24.819	0.027	0.027	0.000	0.000	0.000	0.000
163	H	155	ASN	0	0.010	-0.005	25.873	-0.011	-0.011	0.000	0.000	0.000	0.000
164	H	156	SER	0	0.006	-0.005	23.861	0.002	0.002	0.000	0.000	0.000	0.000
165	H	157	GLY	0	-0.016	0.000	21.380	-0.023	-0.023	0.000	0.000	0.000	0.000
166	H	158	ALA	0	-0.039	-0.009	22.169	-0.011	-0.011	0.000	0.000	0.000	0.000
167	H	159	LEU	0	-0.045	-0.014	24.366	0.007	0.007	0.000	0.000	0.000	0.000
168	H	160	THR	0	0.004	-0.009	22.113	-0.017	-0.017	0.000	0.000	0.000	0.000
169	H	161	SER	0	0.031	0.014	24.584	-0.002	-0.002	0.000	0.000	0.000	0.000
170	H	162	GLY	0	0.016	0.003	26.869	0.011	0.011	0.000	0.000	0.000	0.000
171	H	163	VAL	0	-0.003	0.008	26.430	0.012	0.012	0.000	0.000	0.000	0.000
172	H	164	HIS	0	-0.004	-0.003	27.571	-0.018	-0.018	0.000	0.000	0.000	0.000
173	H	165	THR	0	0.008	0.003	26.561	0.020	0.020	0.000	0.000	0.000	0.000
174	H	166	PHE	0	-0.018	0.002	28.283	-0.009	-0.009	0.000	0.000	0.000	0.000
175	H	167	PRO	0	0.027	0.005	28.983	-0.008	-0.008	0.000	0.000	0.000	0.000
176	H	168	ALA	0	0.008	0.012	29.414	0.013	0.013	0.000	0.000	0.000	0.000
177	H	169	VAL	0	-0.023	-0.014	31.260	0.003	0.003	0.000	0.000	0.000	0.000
178	H	170	LEU	0	-0.058	-0.024	34.148	0.000	0.000	0.000	0.000	0.000	0.000
179	H	171	GLN	0	-0.023	-0.022	35.799	0.008	0.008	0.000	0.000	0.000	0.000
180	H	172	SER	0	0.057	0.017	39.158	-0.001	-0.001	0.000	0.000	0.000	0.000
181	H	173	SER	0	-0.034	-0.016	40.278	0.001	0.001	0.000	0.000	0.000	0.000
182	H	174	GLY	0	0.026	0.017	38.070	0.001	0.001	0.000	0.000	0.000	0.000
183	H	175	LEU	0	-0.066	-0.025	35.355	-0.006	-0.006	0.000	0.000	0.000	0.000
184	H	176	TYR	0	0.015	0.010	30.713	0.005	0.005	0.000	0.000	0.000	0.000
185	H	177	SER	0	-0.020	-0.016	33.871	0.003	0.003	0.000	0.000	0.000	0.000
186	H	178	LEU	0	0.032	0.032	28.610	-0.002	-0.002	0.000	0.000	0.000	0.000
187	H	179	SER	0	0.018	0.004	33.166	0.009	0.009	0.000	0.000	0.000	0.000
188	H	180	SER	0	-0.027	-0.012	28.705	-0.008	-0.008	0.000	0.000	0.000	0.000
189	H	181	VAL	0	0.017	-0.002	31.355	0.012	0.012	0.000	0.000	0.000	0.000
190	H	182	VAL	0	0.045	0.013	30.093	-0.014	-0.014	0.000	0.000	0.000	0.000
191	H	183	THR	0	-0.057	-0.017	32.220	0.011	0.011	0.000	0.000	0.000	0.000
192	H	184	VAL	0	0.006	0.005	32.541	-0.008	-0.008	0.000	0.000	0.000	0.000
193	H	185	PRO	0	0.050	0.011	34.392	0.007	0.007	0.000	0.000	0.000	0.000
194	H	186	SER	0	0.036	0.013	37.632	-0.001	-0.001	0.000	0.000	0.000	0.000
195	H	187	SER	0	0.008	0.008	40.793	0.001	0.001	0.000	0.000	0.000	0.000
196	H	188	SER	0	-0.060	-0.038	36.908	0.000	0.000	0.000	0.000	0.000	0.000
197	H	189	LEU	0	0.019	0.003	38.365	-0.004	-0.004	0.000	0.000	0.000	0.000
198	H	190	GLY	0	-0.013	0.008	40.278	0.001	0.001	0.000	0.000	0.000	0.000
199	H	191	THR	0	-0.026	-0.019	39.267	0.000	0.000	0.000	0.000	0.000	0.000
200	H	192	GLN	0	-0.036	-0.003	32.414	0.002	0.002	0.000	0.000	0.000	0.000
201	H	193	THR	0	0.007	0.011	34.077	0.003	0.003	0.000	0.000	0.000	0.000
202	H	194	TYR	0	0.023	-0.001	32.152	-0.014	-0.014	0.000	0.000	0.000	0.000
203	H	195	ILE	0	0.031	0.007	30.623	0.009	0.009	0.000	0.000	0.000	0.000
204	H	197	ASN	0	0.047	0.001	25.525	-0.004	-0.004	0.000	0.000	0.000	0.000
205	H	198	VAL	0	-0.003	0.002	26.416	-0.018	-0.018	0.000	0.000	0.000	0.000
206	H	199	ASN	0	-0.003	-0.023	21.858	0.020	0.020	0.000	0.000	0.000	0.000
207	H	200	HIS	0	0.066	0.069	25.476	-0.008	-0.008	0.000	0.000	0.000	0.000
208	H	201	LYS	1	0.887	0.939	20.117	0.285	0.285	0.000	0.000	0.000	0.000
209	H	202	PRO	0	0.031	0.031	23.512	0.013	0.013	0.000	0.000	0.000	0.000
210	H	203	SER	0	-0.032	-0.032	25.616	0.013	0.013	0.000	0.000	0.000	0.000
211	H	204	ASN	0	-0.060	-0.047	24.673	-0.012	-0.012	0.000	0.000	0.000	0.000
212	H	205	THR	0	0.023	0.024	26.458	0.011	0.011	0.000	0.000	0.000	0.000
213	H	206	LYS	1	0.927	0.947	22.089	0.258	0.258	0.000	0.000	0.000	0.000
214	H	207	VAL	0	-0.023	-0.001	28.564	0.015	0.015	0.000	0.000	0.000	0.000
215	H	208	ASP	-1	-0.794	-0.894	28.453	-0.218	-0.218	0.000	0.000	0.000	0.000
216	H	209	LYS	1	0.816	0.902	31.331	0.144	0.144	0.000	0.000	0.000	0.000
217	H	210	LYS	1	0.876	0.947	33.830	0.100	0.100	0.000	0.000	0.000	0.000
218	H	211	VAL	0	-0.050	-0.033	34.987	0.006	0.006	0.000	0.000	0.000	0.000
219	H	212	GLU	-1	-0.826	-0.906	37.375	-0.103	-0.103	0.000	0.000	0.000	0.000
220	H	213	PRO	0	0.026	0.016	40.479	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:2:VAL)