FMO DATABASE

FMODB ID: MVZ9Z

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	OptH
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	-2248185.494811
FMO2-HF: Nuclear repulsion	2166133.425684
FMO2-HF: Total energy	-82052.069127
FMO2-MP2: Total energy	-82293.119582

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.
-8.832	-5.029	12.214	-3.957	-12.061	-0.026

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 : -0.019 / q_NPA : 0.003

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	0.000	-0.014	2.223	-0.923	1.937	1.333	-1.737	-2.456	0.005
4	H	5	GLN	0	-0.004	-0.022	5.236	-0.147	-0.141	-0.001	-0.002	-0.004	0.000
5	H	6	GLU	-1	-0.751	-0.865	8.923	-0.662	-0.662	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.051	-0.007	11.625	-0.026	-0.026	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.062	0.006	14.982	0.048	0.048	0.000	0.000	0.000	0.000
8	H	9	PRO	0	-0.041	-0.003	18.423	-0.024	-0.024	0.000	0.000	0.000	0.000
9	H	10	GLY	0	0.087	0.040	21.123	-0.010	-0.010	0.000	0.000	0.000	0.000
10	H	11	LEU	0	-0.076	-0.034	22.741	0.006	0.006	0.000	0.000	0.000	0.000
11	H	12	VAL	0	0.003	0.003	24.354	0.003	0.003	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.965	1.005	27.343	0.102	0.102	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.008	-0.015	30.319	0.002	0.002	0.000	0.000	0.000	0.000
14	H	15	SER	0	-0.058	-0.033	31.511	0.007	0.007	0.000	0.000	0.000	0.000
15	H	16	GLU	-1	-0.849	-0.928	28.919	-0.084	-0.084	0.000	0.000	0.000	0.000
16	H	17	THR	0	-0.019	-0.020	24.447	0.004	0.004	0.000	0.000	0.000	0.000
17	H	18	LEU	0	-0.013	0.018	20.072	-0.005	-0.005	0.000	0.000	0.000	0.000
18	H	19	SER	0	-0.025	-0.036	20.054	0.025	0.025	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.014	0.012	15.523	-0.021	-0.021	0.000	0.000	0.000	0.000
20	H	21	THR	0	0.012	0.013	13.470	0.042	0.042	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.038	0.007	7.986	-0.062	-0.062	0.000	0.000	0.000	0.000
22	H	23	THR	0	0.007	0.004	8.189	0.216	0.216	0.000	0.000	0.000	0.000
23	H	24	VAL	0	0.022	0.013	2.252	-0.554	-0.697	1.483	-0.288	-1.052	0.000
24	H	25	SER	0	-0.017	-0.009	3.524	0.194	0.580	0.004	-0.121	-0.270	0.000
25	H	26	GLY	0	0.008	0.002	2.352	-4.993	-3.292	3.205	-2.485	-2.421	-0.024
26	H	27	GLY	0	0.042	0.017	2.283	1.004	1.298	5.173	-2.270	-3.197	-0.007
27	H	28	SER	0	-0.007	0.004	2.765	1.760	-1.696	0.247	3.591	-0.381	0.001
28	H	29	ILE	0	0.035	0.024	5.563	0.301	0.301	0.000	0.000	0.000	0.000
29	H	30	SER	0	-0.015	-0.022	7.327	-0.099	-0.099	0.000	0.000	0.000	0.000
30	H	31	SER	0	0.019	0.000	8.681	0.176	0.176	0.000	0.000	0.000	0.000
31	H	32	HIS	0	-0.033	-0.012	5.703	-0.033	-0.033	0.000	0.000	0.000	0.000
32	H	33	TYR	0	0.013	0.013	8.878	-0.149	-0.149	0.000	0.000	0.000	0.000
33	H	34	TRP	0	-0.027	-0.012	3.059	-0.285	0.101	0.044	-0.080	-0.349	0.000
34	H	35	SER	0	0.038	-0.014	9.837	-0.049	-0.049	0.000	0.000	0.000	0.000
35	H	36	TRP	0	-0.014	0.010	11.170	-0.088	-0.088	0.000	0.000	0.000	0.000
36	H	37	ILE	0	-0.018	-0.018	13.025	0.046	0.046	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.843	0.940	15.583	0.083	0.083	0.000	0.000	0.000	0.000
38	H	39	GLN	0	0.020	0.018	18.261	-0.012	-0.012	0.000	0.000	0.000	0.000
39	H	40	SER	0	-0.011	-0.008	20.404	-0.002	-0.002	0.000	0.000	0.000	0.000
40	H	41	PRO	0	0.022	0.003	23.948	-0.010	-0.010	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.030	0.017	24.990	0.017	0.017	0.000	0.000	0.000	0.000
42	H	43	LYS	1	0.914	0.969	24.828	0.149	0.149	0.000	0.000	0.000	0.000
43	H	44	GLY	0	0.036	0.008	22.979	-0.020	-0.020	0.000	0.000	0.000	0.000
44	H	45	LEU	0	-0.009	0.001	16.636	0.000	0.000	0.000	0.000	0.000	0.000
45	H	46	GLN	0	0.061	0.038	19.782	0.015	0.015	0.000	0.000	0.000	0.000
46	H	47	TRP	0	-0.015	0.002	15.010	-0.025	-0.025	0.000	0.000	0.000	0.000
47	H	48	ILE	0	-0.012	-0.012	17.089	0.013	0.013	0.000	0.000	0.000	0.000
48	H	49	GLY	0	0.022	-0.016	16.705	0.016	0.016	0.000	0.000	0.000	0.000
49	H	50	TYR	0	-0.001	0.005	13.256	-0.023	-0.023	0.000	0.000	0.000	0.000
50	H	51	ILE	0	-0.038	-0.033	12.559	-0.020	-0.020	0.000	0.000	0.000	0.000
51	H	52	TYR	0	0.004	-0.001	12.323	0.047	0.047	0.000	0.000	0.000	0.000
52	H	53	TYR	0	0.034	0.029	10.939	-0.035	-0.035	0.000	0.000	0.000	0.000
53	H	54	SER	0	-0.042	-0.018	12.684	-0.046	-0.046	0.000	0.000	0.000	0.000
54	H	55	GLY	0	0.030	0.013	15.823	-0.037	-0.037	0.000	0.000	0.000	0.000
55	H	56	SER	0	-0.032	-0.002	17.735	-0.042	-0.042	0.000	0.000	0.000	0.000
56	H	57	THR	0	0.014	0.010	16.868	0.021	0.021	0.000	0.000	0.000	0.000
57	H	58	ASN	0	-0.010	-0.004	18.290	-0.021	-0.021	0.000	0.000	0.000	0.000
58	H	59	TYR	0	0.027	0.013	18.697	-0.006	-0.006	0.000	0.000	0.000	0.000
59	H	60	SER	0	0.033	0.028	21.166	0.004	0.004	0.000	0.000	0.000	0.000
60	H	61	PRO	0	0.053	-0.004	22.846	-0.003	-0.003	0.000	0.000	0.000	0.000
61	H	62	SER	0	-0.039	-0.021	25.415	-0.005	-0.005	0.000	0.000	0.000	0.000
62	H	63	LEU	0	-0.019	0.007	21.702	-0.005	-0.005	0.000	0.000	0.000	0.000
63	H	64	LYS	1	0.987	0.987	24.366	-0.052	-0.052	0.000	0.000	0.000	0.000
64	H	65	SER	0	-0.031	-0.006	25.347	0.004	0.004	0.000	0.000	0.000	0.000
65	H	66	ARG	1	0.850	0.908	25.961	0.066	0.066	0.000	0.000	0.000	0.000
66	H	67	VAL	0	-0.029	0.003	20.243	-0.011	-0.011	0.000	0.000	0.000	0.000
67	H	68	THR	0	-0.032	-0.028	21.086	0.014	0.014	0.000	0.000	0.000	0.000
68	H	69	ILE	0	-0.030	-0.004	14.706	-0.021	-0.021	0.000	0.000	0.000	0.000
69	H	70	SER	0	-0.008	0.003	16.683	0.016	0.016	0.000	0.000	0.000	0.000
70	H	71	VAL	0	0.006	-0.009	11.683	-0.014	-0.014	0.000	0.000	0.000	0.000
71	H	72	GLU	-1	-0.877	-0.934	12.939	0.105	0.105	0.000	0.000	0.000	0.000
72	H	73	THR	0	0.015	-0.023	11.413	0.008	0.008	0.000	0.000	0.000	0.000
73	H	74	ALA	0	0.010	0.017	12.158	0.052	0.052	0.000	0.000	0.000	0.000
74	H	75	LYS	1	0.928	0.968	12.577	-0.041	-0.041	0.000	0.000	0.000	0.000
75	H	76	ASN	0	-0.035	-0.019	5.474	0.150	0.150	0.000	0.000	0.000	0.000
76	H	77	GLN	0	0.012	-0.008	7.952	-0.057	-0.057	0.000	0.000	0.000	0.000
77	H	78	PHE	0	0.029	0.014	7.613	0.094	0.094	0.000	0.000	0.000	0.000
78	H	79	SER	0	-0.030	-0.020	12.161	-0.098	-0.098	0.000	0.000	0.000	0.000
79	H	80	LEU	0	-0.008	0.008	14.949	0.038	0.038	0.000	0.000	0.000	0.000
80	H	81	LYS	1	0.938	0.954	17.225	0.023	0.023	0.000	0.000	0.000	0.000
81	H	82	LEU	0	0.008	0.015	20.980	0.013	0.013	0.000	0.000	0.000	0.000
82	H	82	THR	0	0.030	0.002	23.289	-0.010	-0.010	0.000	0.000	0.000	0.000
83	H	82	SER	0	-0.002	-0.009	26.933	0.000	0.000	0.000	0.000	0.000	0.000
84	H	82	MET	0	-0.019	0.011	23.461	0.002	0.002	0.000	0.000	0.000	0.000
85	H	83	THR	0	0.044	0.017	28.283	0.003	0.003	0.000	0.000	0.000	0.000
86	H	84	ALA	0	0.068	0.024	28.713	-0.008	-0.008	0.000	0.000	0.000	0.000
87	H	85	ALA	0	-0.007	0.000	28.838	-0.011	-0.011	0.000	0.000	0.000	0.000
88	H	86	ASP	-1	-0.798	-0.866	24.929	-0.097	-0.097	0.000	0.000	0.000	0.000
89	H	87	THR	0	0.037	0.044	24.152	-0.016	-0.016	0.000	0.000	0.000	0.000
90	H	88	ALA	0	-0.027	-0.031	21.137	0.006	0.006	0.000	0.000	0.000	0.000
91	H	89	VAL	0	0.010	0.027	16.545	0.000	0.000	0.000	0.000	0.000	0.000
92	H	90	TYR	0	-0.042	-0.065	16.091	0.027	0.027	0.000	0.000	0.000	0.000
93	H	91	TYR	0	0.052	0.019	11.775	-0.048	-0.048	0.000	0.000	0.000	0.000
94	H	93	ALA	0	0.038	0.006	7.260	-0.225	-0.225	0.000	0.000	0.000	0.000
95	H	94	ARG	1	0.928	0.989	2.812	-4.075	-3.121	0.181	-0.271	-0.864	0.001
96	H	95	GLY	0	-0.010	0.032	7.070	-0.104	-0.104	0.000	0.000	0.000	0.000
97	H	96	PRO	0	-0.034	-0.028	10.193	-0.049	-0.049	0.000	0.000	0.000	0.000
98	H	97	VAL	0	0.004	0.003	12.820	-0.002	-0.002	0.000	0.000	0.000	0.000
99	H	98	PRO	0	-0.019	0.000	11.402	0.111	0.111	0.000	0.000	0.000	0.000
100	H	99	ALA	0	0.006	-0.005	9.366	-0.024	-0.024	0.000	0.000	0.000	0.000
101	H	100	VAL	0	-0.072	-0.021	11.386	-0.056	-0.056	0.000	0.000	0.000	0.000
102	H	100	PHE	0	0.049	0.013	14.014	-0.035	-0.035	0.000	0.000	0.000	0.000
103	H	100	TYR	0	-0.006	0.018	17.262	-0.024	-0.024	0.000	0.000	0.000	0.000
104	H	100	GLY	0	0.046	0.006	15.351	0.056	0.056	0.000	0.000	0.000	0.000
105	H	100	ASP	-1	-0.919	-0.974	15.277	0.215	0.215	0.000	0.000	0.000	0.000
106	H	100	TYR	0	0.001	-0.011	14.148	0.061	0.061	0.000	0.000	0.000	0.000
107	H	100	ARG	1	0.943	0.974	10.397	-0.501	-0.501	0.000	0.000	0.000	0.000
108	H	100	LEU	0	-0.036	-0.016	10.636	0.092	0.092	0.000	0.000	0.000	0.000
109	H	101	ASP	-1	-0.872	-0.924	7.386	-0.812	-0.812	0.000	0.000	0.000	0.000
110	H	102	PRO	0	0.011	0.004	2.447	-0.291	0.524	0.545	-0.294	-1.067	-0.002
111	H	103	TRP	0	-0.039	-0.048	5.765	0.541	0.541	0.000	0.000	0.000	0.000
112	H	104	GLY	0	-0.016	0.005	6.781	-0.543	-0.543	0.000	0.000	0.000	0.000
113	H	105	GLN	0	-0.037	-0.026	8.439	0.170	0.170	0.000	0.000	0.000	0.000
114	H	106	GLY	0	-0.044	-0.029	11.637	0.120	0.120	0.000	0.000	0.000	0.000
115	H	107	THR	0	-0.074	-0.036	13.799	-0.005	-0.005	0.000	0.000	0.000	0.000
116	H	108	LEU	0	-0.002	-0.004	16.655	0.036	0.036	0.000	0.000	0.000	0.000
117	H	109	VAL	0	-0.009	0.000	19.704	0.009	0.009	0.000	0.000	0.000	0.000
118	H	110	THR	0	0.001	-0.011	22.337	0.011	0.011	0.000	0.000	0.000	0.000
119	H	111	VAL	0	-0.015	-0.001	26.097	0.004	0.004	0.000	0.000	0.000	0.000
120	H	112	SER	0	-0.011	-0.015	28.487	0.007	0.007	0.000	0.000	0.000	0.000
121	H	113	SER	0	0.022	0.004	31.790	-0.002	-0.002	0.000	0.000	0.000	0.000
122	H	114	ALA	0	-0.029	0.002	33.954	0.004	0.004	0.000	0.000	0.000	0.000
123	H	115	SER	0	0.007	-0.004	33.105	-0.003	-0.003	0.000	0.000	0.000	0.000
124	H	116	THR	0	-0.010	-0.005	29.149	-0.005	-0.005	0.000	0.000	0.000	0.000
125	H	117	LYS	1	0.880	0.934	31.761	0.141	0.141	0.000	0.000	0.000	0.000
126	H	118	GLY	0	0.061	0.031	31.298	-0.010	-0.010	0.000	0.000	0.000	0.000
127	H	119	PRO	0	-0.041	-0.029	30.298	0.009	0.009	0.000	0.000	0.000	0.000
128	H	120	SER	0	-0.027	0.002	33.287	0.005	0.005	0.000	0.000	0.000	0.000
129	H	121	VAL	0	-0.003	-0.007	32.497	-0.003	-0.003	0.000	0.000	0.000	0.000
130	H	122	PHE	0	0.006	0.002	35.764	0.007	0.007	0.000	0.000	0.000	0.000
131	H	123	PRO	0	0.049	0.013	37.162	-0.009	-0.009	0.000	0.000	0.000	0.000
132	H	124	LEU	0	-0.062	-0.005	36.258	0.007	0.007	0.000	0.000	0.000	0.000
133	H	125	ALA	0	0.027	-0.004	38.981	-0.004	-0.004	0.000	0.000	0.000	0.000
134	H	126	PRO	0	0.037	0.020	39.109	0.002	0.002	0.000	0.000	0.000	0.000
135	H	127	SER	0	0.026	0.019	41.655	0.007	0.007	0.000	0.000	0.000	0.000
136	H	128	SER	0	0.006	-0.007	44.767	-0.003	-0.003	0.000	0.000	0.000	0.000
137	H	129	LYS	1	0.943	0.953	46.717	0.085	0.085	0.000	0.000	0.000	0.000
138	H	130	SER	0	0.003	0.032	41.272	0.001	0.001	0.000	0.000	0.000	0.000
139	H	131	THR	0	0.017	0.009	41.698	-0.007	-0.007	0.000	0.000	0.000	0.000
140	H	132	SER	0	-0.044	-0.030	42.454	0.005	0.005	0.000	0.000	0.000	0.000
141	H	133	GLY	0	0.047	0.036	42.573	-0.004	-0.004	0.000	0.000	0.000	0.000
142	H	134	GLY	0	-0.003	-0.012	41.537	0.000	0.000	0.000	0.000	0.000	0.000
143	H	135	THR	0	-0.058	-0.006	37.763	-0.008	-0.008	0.000	0.000	0.000	0.000
144	H	136	ALA	0	0.081	0.036	38.516	0.007	0.007	0.000	0.000	0.000	0.000
145	H	137	ALA	0	-0.013	-0.006	37.050	-0.010	-0.010	0.000	0.000	0.000	0.000
146	H	138	LEU	0	0.012	0.021	34.285	0.010	0.010	0.000	0.000	0.000	0.000
147	H	139	GLY	0	0.044	-0.010	33.964	-0.012	-0.012	0.000	0.000	0.000	0.000
148	H	140	CYS	0	-0.142	-0.036	29.529	-0.005	-0.005	0.000	0.000	0.000	0.000
149	H	141	LEU	0	0.023	0.028	34.132	-0.006	-0.006	0.000	0.000	0.000	0.000
150	H	142	VAL	0	-0.018	-0.008	30.755	0.004	0.004	0.000	0.000	0.000	0.000
151	H	143	LYS	1	0.951	0.958	33.940	0.120	0.120	0.000	0.000	0.000	0.000
152	H	144	ASP	-1	-0.853	-0.923	35.590	-0.128	-0.128	0.000	0.000	0.000	0.000
153	H	145	TYR	0	0.067	0.041	28.859	0.003	0.003	0.000	0.000	0.000	0.000
154	H	146	PHE	0	0.039	0.037	30.972	0.000	0.000	0.000	0.000	0.000	0.000
155	H	147	PRO	0	0.013	0.008	26.650	0.005	0.005	0.000	0.000	0.000	0.000
156	H	148	GLU	-1	-0.888	-0.934	25.852	-0.235	-0.235	0.000	0.000	0.000	0.000
157	H	149	PRO	0	0.018	-0.013	21.599	0.003	0.003	0.000	0.000	0.000	0.000
158	H	150	VAL	0	-0.018	-0.020	24.855	0.000	0.000	0.000	0.000	0.000	0.000
159	H	151	THR	0	-0.023	-0.016	20.918	-0.019	-0.019	0.000	0.000	0.000	0.000
160	H	152	VAL	0	-0.006	-0.018	24.252	0.020	0.020	0.000	0.000	0.000	0.000
161	H	153	SER	0	0.008	0.014	22.899	-0.025	-0.025	0.000	0.000	0.000	0.000
162	H	154	TRP	0	0.023	0.020	24.850	0.030	0.030	0.000	0.000	0.000	0.000
163	H	155	ASN	0	0.016	0.004	25.899	-0.012	-0.012	0.000	0.000	0.000	0.000
164	H	156	SER	0	0.013	-0.005	23.853	0.001	0.001	0.000	0.000	0.000	0.000
165	H	157	GLY	0	-0.033	-0.008	21.404	-0.029	-0.029	0.000	0.000	0.000	0.000
166	H	158	ALA	0	-0.040	-0.011	22.194	-0.013	-0.013	0.000	0.000	0.000	0.000
167	H	159	LEU	0	-0.043	-0.015	24.388	0.009	0.009	0.000	0.000	0.000	0.000
168	H	160	THR	0	0.023	-0.006	22.124	-0.018	-0.018	0.000	0.000	0.000	0.000
169	H	161	SER	0	0.003	0.003	24.619	-0.003	-0.003	0.000	0.000	0.000	0.000
170	H	162	GLY	0	0.021	0.013	26.908	0.012	0.012	0.000	0.000	0.000	0.000
171	H	163	VAL	0	0.010	0.013	26.513	0.014	0.014	0.000	0.000	0.000	0.000
172	H	164	HIS	0	-0.004	-0.003	27.615	-0.022	-0.022	0.000	0.000	0.000	0.000
173	H	165	THR	0	0.011	-0.002	26.397	0.022	0.022	0.000	0.000	0.000	0.000
174	H	166	PHE	0	-0.028	-0.004	28.321	-0.009	-0.009	0.000	0.000	0.000	0.000
175	H	167	PRO	0	0.013	0.000	28.743	-0.009	-0.009	0.000	0.000	0.000	0.000
176	H	168	ALA	0	0.014	0.015	29.206	0.013	0.013	0.000	0.000	0.000	0.000
177	H	169	VAL	0	0.000	-0.002	31.057	0.004	0.004	0.000	0.000	0.000	0.000
178	H	170	LEU	0	-0.057	-0.025	34.081	0.000	0.000	0.000	0.000	0.000	0.000
179	H	171	GLN	0	-0.043	-0.034	35.614	0.009	0.009	0.000	0.000	0.000	0.000
180	H	172	SER	0	0.057	0.016	38.984	0.000	0.000	0.000	0.000	0.000	0.000
181	H	173	SER	0	-0.035	-0.019	40.058	0.002	0.002	0.000	0.000	0.000	0.000
182	H	174	GLY	0	0.032	0.021	37.923	0.001	0.001	0.000	0.000	0.000	0.000
183	H	175	LEU	0	-0.074	-0.023	35.239	-0.006	-0.006	0.000	0.000	0.000	0.000
184	H	176	TYR	0	0.020	0.004	31.154	0.005	0.005	0.000	0.000	0.000	0.000
185	H	177	SER	0	-0.039	-0.026	33.729	0.002	0.002	0.000	0.000	0.000	0.000
186	H	178	LEU	0	0.045	0.036	28.488	-0.001	-0.001	0.000	0.000	0.000	0.000
187	H	179	SER	0	0.032	0.007	33.174	0.009	0.009	0.000	0.000	0.000	0.000
188	H	180	SER	0	-0.032	-0.010	28.721	-0.010	-0.010	0.000	0.000	0.000	0.000
189	H	181	VAL	0	0.020	0.003	31.395	0.013	0.013	0.000	0.000	0.000	0.000
190	H	182	VAL	0	0.048	0.013	30.026	-0.016	-0.016	0.000	0.000	0.000	0.000
191	H	183	THR	0	-0.068	-0.023	32.259	0.012	0.012	0.000	0.000	0.000	0.000
192	H	184	VAL	0	0.014	0.007	32.603	-0.010	-0.010	0.000	0.000	0.000	0.000
193	H	185	PRO	0	0.034	0.003	34.425	0.009	0.009	0.000	0.000	0.000	0.000
194	H	186	SER	0	0.046	0.019	37.664	-0.002	-0.002	0.000	0.000	0.000	0.000
195	H	187	SER	0	0.010	0.011	40.862	0.001	0.001	0.000	0.000	0.000	0.000
196	H	188	SER	0	-0.063	-0.044	36.930	0.000	0.000	0.000	0.000	0.000	0.000
197	H	189	LEU	0	0.017	0.001	38.390	-0.005	-0.005	0.000	0.000	0.000	0.000
198	H	190	GLY	0	-0.015	0.009	40.305	0.001	0.001	0.000	0.000	0.000	0.000
199	H	191	THR	0	-0.026	-0.014	38.884	0.000	0.000	0.000	0.000	0.000	0.000
200	H	192	GLN	0	-0.014	0.005	32.304	0.003	0.003	0.000	0.000	0.000	0.000
201	H	193	THR	0	-0.004	0.005	34.104	0.005	0.005	0.000	0.000	0.000	0.000
202	H	194	TYR	0	0.015	-0.007	32.243	-0.016	-0.016	0.000	0.000	0.000	0.000
203	H	195	ILE	0	0.045	0.010	30.976	0.011	0.011	0.000	0.000	0.000	0.000
204	H	197	ASN	0	0.031	0.013	25.736	-0.004	-0.004	0.000	0.000	0.000	0.000
205	H	198	VAL	0	0.021	0.009	26.443	-0.019	-0.019	0.000	0.000	0.000	0.000
206	H	199	ASN	0	0.038	0.008	22.043	0.037	0.037	0.000	0.000	0.000	0.000
207	H	200	HIS	0	0.057	0.054	25.390	-0.009	-0.009	0.000	0.000	0.000	0.000
208	H	201	LYS	1	0.878	0.925	19.853	0.344	0.344	0.000	0.000	0.000	0.000
209	H	202	PRO	0	0.030	0.030	23.483	0.013	0.013	0.000	0.000	0.000	0.000
210	H	203	SER	0	-0.025	-0.022	25.585	0.013	0.013	0.000	0.000	0.000	0.000
211	H	204	ASN	0	-0.076	-0.050	25.183	-0.015	-0.015	0.000	0.000	0.000	0.000
212	H	205	THR	0	0.021	0.021	26.481	0.012	0.012	0.000	0.000	0.000	0.000
213	H	206	LYS	1	0.914	0.942	22.065	0.306	0.306	0.000	0.000	0.000	0.000
214	H	207	VAL	0	-0.010	0.007	28.550	0.018	0.018	0.000	0.000	0.000	0.000
215	H	208	ASP	-1	-0.835	-0.923	28.661	-0.260	-0.260	0.000	0.000	0.000	0.000
216	H	209	LYS	1	0.828	0.910	31.350	0.171	0.171	0.000	0.000	0.000	0.000
217	H	210	LYS	1	0.941	0.992	33.854	0.124	0.124	0.000	0.000	0.000	0.000
218	H	211	VAL	0	-0.046	-0.028	34.897	0.007	0.007	0.000	0.000	0.000	0.000
219	H	212	GLU	-1	-0.881	-0.949	37.402	-0.125	-0.125	0.000	0.000	0.000	0.000
220	H	213	PRO	0	0.001	0.004	40.504	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:2:VAL)