FMO DATABASE

FMODB ID: 2JGLR

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	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	-2246675.155736
FMO2-HF: Nuclear repulsion	2164621.552048
FMO2-HF: Total energy	-82053.603688
FMO2-MP2: Total energy	-82294.502511

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.
-7.963	-0.387	6.374	-4.379	-9.567	-0.023

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 : -0.001 / 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	4	LEU	0	0.009	0.003	2.763	-0.788	2.043	0.188	-1.294	-1.725	0.006
4	H	5	GLN	0	0.000	-0.006	5.325	-0.130	-0.119	-0.001	-0.001	-0.008	0.000
5	H	6	GLU	-1	-0.759	-0.878	9.096	-0.613	-0.613	0.000	0.000	0.000	0.000
6	H	7	SER	0	-0.041	-0.019	11.775	-0.018	-0.018	0.000	0.000	0.000	0.000
7	H	8	GLY	0	0.046	0.005	15.195	0.039	0.039	0.000	0.000	0.000	0.000
8	H	9	PRO	0	-0.016	0.012	18.774	-0.017	-0.017	0.000	0.000	0.000	0.000
9	H	10	GLY	0	0.073	0.025	21.932	-0.006	-0.006	0.000	0.000	0.000	0.000
10	H	11	LEU	0	-0.085	-0.040	23.166	0.004	0.004	0.000	0.000	0.000	0.000
11	H	12	VAL	0	-0.006	0.006	24.695	0.001	0.001	0.000	0.000	0.000	0.000
12	H	13	LYS	1	0.870	0.950	27.723	0.098	0.098	0.000	0.000	0.000	0.000
13	H	14	PRO	0	0.011	-0.012	30.721	0.001	0.001	0.000	0.000	0.000	0.000
14	H	15	SER	0	-0.067	-0.030	32.074	0.006	0.006	0.000	0.000	0.000	0.000
15	H	16	GLU	-1	-0.803	-0.891	29.181	-0.088	-0.088	0.000	0.000	0.000	0.000
16	H	17	THR	0	-0.028	-0.023	25.053	0.003	0.003	0.000	0.000	0.000	0.000
17	H	18	LEU	0	0.018	0.025	20.345	-0.002	-0.002	0.000	0.000	0.000	0.000
18	H	19	SER	0	-0.027	-0.029	20.559	0.023	0.023	0.000	0.000	0.000	0.000
19	H	20	LEU	0	-0.012	0.015	15.854	-0.016	-0.016	0.000	0.000	0.000	0.000
20	H	21	THR	0	0.023	0.007	14.133	0.048	0.048	0.000	0.000	0.000	0.000
21	H	22	CYS	0	-0.059	-0.003	8.381	-0.043	-0.043	0.000	0.000	0.000	0.000
22	H	23	THR	0	0.010	0.019	8.474	0.177	0.177	0.000	0.000	0.000	0.000
23	H	24	VAL	0	0.037	0.024	2.808	-0.799	-0.394	0.422	-0.134	-0.693	0.000
24	H	25	SER	0	-0.020	-0.019	3.660	0.101	0.382	0.001	-0.068	-0.214	0.000
25	H	26	GLY	0	0.023	0.013	2.518	-4.414	-2.431	2.067	-1.987	-2.063	-0.020
26	H	27	GLY	0	0.035	0.021	2.351	0.049	1.794	2.335	-1.587	-2.493	-0.007
27	H	28	SER	0	-0.002	0.017	3.043	-0.027	-1.109	0.064	1.283	-0.265	0.000
28	H	29	ILE	0	0.046	0.019	5.669	0.203	0.203	0.000	0.000	0.000	0.000
29	H	30	SER	0	0.003	-0.003	7.524	-0.064	-0.064	0.000	0.000	0.000	0.000
30	H	31	SER	0	0.009	-0.005	8.442	0.145	0.145	0.000	0.000	0.000	0.000
31	H	32	HIS	0	0.001	0.005	5.350	0.109	0.109	0.000	0.000	0.000	0.000
32	H	33	TYR	0	-0.003	0.008	8.895	-0.119	-0.119	0.000	0.000	0.000	0.000
33	H	34	TRP	0	-0.018	-0.008	3.082	-0.345	0.036	0.036	-0.080	-0.335	0.000
34	H	35	SER	0	0.035	-0.017	9.666	-0.020	-0.020	0.000	0.000	0.000	0.000
35	H	36	TRP	0	-0.019	0.001	11.265	-0.092	-0.092	0.000	0.000	0.000	0.000
36	H	37	ILE	0	-0.005	-0.001	12.597	0.045	0.045	0.000	0.000	0.000	0.000
37	H	38	ARG	1	0.804	0.894	15.828	0.104	0.104	0.000	0.000	0.000	0.000
38	H	39	GLN	0	0.036	0.024	18.470	-0.017	-0.017	0.000	0.000	0.000	0.000
39	H	40	SER	0	-0.003	0.004	20.798	-0.005	-0.005	0.000	0.000	0.000	0.000
40	H	41	PRO	0	0.019	-0.006	24.302	-0.008	-0.008	0.000	0.000	0.000	0.000
41	H	42	GLY	0	0.021	0.018	25.698	0.014	0.014	0.000	0.000	0.000	0.000
42	H	43	LYS	1	0.931	0.979	25.339	0.142	0.142	0.000	0.000	0.000	0.000
43	H	44	GLY	0	0.053	0.027	22.970	-0.019	-0.019	0.000	0.000	0.000	0.000
44	H	45	LEU	0	-0.010	-0.002	16.491	0.003	0.003	0.000	0.000	0.000	0.000
45	H	46	GLN	0	0.046	0.022	19.821	0.016	0.016	0.000	0.000	0.000	0.000
46	H	47	TRP	0	0.006	0.008	15.154	-0.020	-0.020	0.000	0.000	0.000	0.000
47	H	48	ILE	0	-0.024	-0.005	17.373	0.016	0.016	0.000	0.000	0.000	0.000
48	H	49	GLY	0	0.041	0.002	17.075	0.018	0.018	0.000	0.000	0.000	0.000
49	H	50	TYR	0	-0.014	0.001	13.561	-0.025	-0.025	0.000	0.000	0.000	0.000
50	H	51	ILE	0	-0.023	-0.016	12.406	-0.011	-0.011	0.000	0.000	0.000	0.000
51	H	52	TYR	0	0.006	0.005	12.181	0.020	0.020	0.000	0.000	0.000	0.000
52	H	53	TYR	0	0.004	0.004	10.836	-0.031	-0.031	0.000	0.000	0.000	0.000
53	H	54	SER	0	-0.013	0.000	12.667	-0.021	-0.021	0.000	0.000	0.000	0.000
54	H	55	GLY	0	0.034	0.016	15.895	-0.026	-0.026	0.000	0.000	0.000	0.000
55	H	56	SER	0	-0.028	-0.006	17.669	-0.034	-0.034	0.000	0.000	0.000	0.000
56	H	57	THR	0	0.006	-0.006	16.905	0.008	0.008	0.000	0.000	0.000	0.000
57	H	58	ASN	0	-0.033	-0.004	18.338	-0.016	-0.016	0.000	0.000	0.000	0.000
58	H	59	TYR	0	0.038	0.010	18.711	-0.014	-0.014	0.000	0.000	0.000	0.000
59	H	60	SER	0	0.020	0.005	21.213	0.004	0.004	0.000	0.000	0.000	0.000
60	H	61	PRO	0	0.038	-0.003	22.960	-0.003	-0.003	0.000	0.000	0.000	0.000
61	H	62	SER	0	-0.009	-0.001	25.226	0.001	0.001	0.000	0.000	0.000	0.000
62	H	63	LEU	0	-0.040	-0.018	22.312	-0.006	-0.006	0.000	0.000	0.000	0.000
63	H	64	LYS	1	0.957	0.979	24.671	-0.025	-0.025	0.000	0.000	0.000	0.000
64	H	65	SER	0	-0.005	0.005	25.629	0.004	0.004	0.000	0.000	0.000	0.000
65	H	66	ARG	1	0.841	0.907	26.452	0.075	0.075	0.000	0.000	0.000	0.000
66	H	67	VAL	0	-0.014	0.004	20.382	-0.009	-0.009	0.000	0.000	0.000	0.000
67	H	68	THR	0	-0.029	-0.016	21.264	0.014	0.014	0.000	0.000	0.000	0.000
68	H	69	ILE	0	-0.007	0.005	15.073	-0.018	-0.018	0.000	0.000	0.000	0.000
69	H	70	SER	0	-0.039	-0.024	16.388	0.014	0.014	0.000	0.000	0.000	0.000
70	H	71	VAL	0	0.009	-0.004	11.643	-0.017	-0.017	0.000	0.000	0.000	0.000
71	H	72	GLU	-1	-0.815	-0.894	13.075	0.088	0.088	0.000	0.000	0.000	0.000
72	H	73	THR	0	0.053	0.001	11.558	-0.001	-0.001	0.000	0.000	0.000	0.000
73	H	74	ALA	0	-0.005	0.017	12.365	0.039	0.039	0.000	0.000	0.000	0.000
74	H	75	LYS	1	0.850	0.915	12.999	-0.036	-0.036	0.000	0.000	0.000	0.000
75	H	76	ASN	0	-0.030	-0.013	5.502	0.102	0.102	0.000	0.000	0.000	0.000
76	H	77	GLN	0	-0.002	-0.015	8.208	-0.036	-0.036	0.000	0.000	0.000	0.000
77	H	78	PHE	0	0.009	0.001	7.139	0.087	0.087	0.000	0.000	0.000	0.000
78	H	79	SER	0	-0.031	-0.026	12.021	-0.063	-0.063	0.000	0.000	0.000	0.000
79	H	80	LEU	0	-0.017	0.000	14.867	0.029	0.029	0.000	0.000	0.000	0.000
80	H	81	LYS	1	0.909	0.943	17.384	0.046	0.046	0.000	0.000	0.000	0.000
81	H	82	LEU	0	0.008	0.007	21.160	0.007	0.007	0.000	0.000	0.000	0.000
82	H	82	THR	0	0.050	0.016	23.645	-0.006	-0.006	0.000	0.000	0.000	0.000
83	H	82	SER	0	-0.009	-0.008	27.360	-0.002	-0.002	0.000	0.000	0.000	0.000
84	H	82	MET	0	-0.041	0.003	24.032	0.001	0.001	0.000	0.000	0.000	0.000
85	H	83	THR	0	0.023	-0.007	28.700	0.005	0.005	0.000	0.000	0.000	0.000
86	H	84	ALA	0	0.069	0.020	29.159	-0.008	-0.008	0.000	0.000	0.000	0.000
87	H	85	ALA	0	-0.006	-0.005	29.402	-0.010	-0.010	0.000	0.000	0.000	0.000
88	H	86	ASP	-1	-0.776	-0.838	25.292	-0.100	-0.100	0.000	0.000	0.000	0.000
89	H	87	THR	0	0.004	0.017	24.395	-0.014	-0.014	0.000	0.000	0.000	0.000
90	H	88	ALA	0	-0.045	-0.028	21.442	0.004	0.004	0.000	0.000	0.000	0.000
91	H	89	VAL	0	0.026	0.025	16.849	-0.001	-0.001	0.000	0.000	0.000	0.000
92	H	90	TYR	0	-0.004	-0.025	16.512	0.025	0.025	0.000	0.000	0.000	0.000
93	H	91	TYR	0	0.039	-0.006	12.133	-0.044	-0.044	0.000	0.000	0.000	0.000
94	H	93	ALA	0	0.044	0.011	7.473	-0.184	-0.184	0.000	0.000	0.000	0.000
95	H	94	ARG	1	0.836	0.910	3.372	-1.439	-1.036	0.011	-0.059	-0.355	0.000
96	H	95	GLY	0	0.029	0.044	6.955	-0.092	-0.092	0.000	0.000	0.000	0.000
97	H	96	PRO	0	-0.056	-0.040	10.112	-0.033	-0.033	0.000	0.000	0.000	0.000
98	H	97	VAL	0	0.002	0.002	12.912	0.009	0.009	0.000	0.000	0.000	0.000
99	H	98	PRO	0	0.016	0.012	11.032	0.060	0.060	0.000	0.000	0.000	0.000
100	H	99	ALA	0	0.006	-0.009	8.959	-0.023	-0.023	0.000	0.000	0.000	0.000
101	H	100	VAL	0	-0.042	0.001	11.012	-0.029	-0.029	0.000	0.000	0.000	0.000
102	H	100	PHE	0	0.017	-0.005	13.661	-0.029	-0.029	0.000	0.000	0.000	0.000
103	H	100	TYR	0	-0.018	0.003	16.817	-0.032	-0.032	0.000	0.000	0.000	0.000
104	H	100	GLY	0	0.056	0.012	14.696	0.056	0.056	0.000	0.000	0.000	0.000
105	H	100	ASP	-1	-0.856	-0.923	14.570	0.192	0.192	0.000	0.000	0.000	0.000
106	H	100	TYR	0	-0.023	-0.013	13.819	0.034	0.034	0.000	0.000	0.000	0.000
107	H	100	ARG	1	0.826	0.895	9.283	-0.312	-0.312	0.000	0.000	0.000	0.000
108	H	100	LEU	0	-0.026	-0.011	10.534	0.068	0.068	0.000	0.000	0.000	0.000
109	H	101	ASP	-1	-0.817	-0.896	6.380	-0.311	-0.311	0.000	0.000	0.000	0.000
110	H	102	PRO	0	0.040	0.040	2.273	-0.310	0.308	1.251	-0.452	-1.416	-0.002
111	H	103	TRP	0	-0.041	-0.044	5.506	0.531	0.531	0.000	0.000	0.000	0.000
112	H	104	GLY	0	-0.014	0.004	6.760	-0.520	-0.520	0.000	0.000	0.000	0.000
113	H	105	GLN	0	-0.050	-0.036	8.360	0.116	0.116	0.000	0.000	0.000	0.000
114	H	106	GLY	0	-0.019	-0.001	11.722	0.105	0.105	0.000	0.000	0.000	0.000
115	H	107	THR	0	-0.042	-0.032	14.122	-0.005	-0.005	0.000	0.000	0.000	0.000
116	H	108	LEU	0	-0.036	-0.012	16.934	0.029	0.029	0.000	0.000	0.000	0.000
117	H	109	VAL	0	-0.022	-0.002	20.007	0.006	0.006	0.000	0.000	0.000	0.000
118	H	110	THR	0	0.000	-0.013	22.689	0.009	0.009	0.000	0.000	0.000	0.000
119	H	111	VAL	0	-0.007	-0.003	26.492	0.005	0.005	0.000	0.000	0.000	0.000
120	H	112	SER	0	-0.015	-0.011	28.884	0.008	0.008	0.000	0.000	0.000	0.000
121	H	113	SER	0	0.042	0.005	32.137	-0.003	-0.003	0.000	0.000	0.000	0.000
122	H	114	ALA	0	0.007	0.018	34.215	0.003	0.003	0.000	0.000	0.000	0.000
123	H	115	SER	0	0.025	0.003	33.663	-0.002	-0.002	0.000	0.000	0.000	0.000
124	H	116	THR	0	-0.019	-0.033	29.193	-0.004	-0.004	0.000	0.000	0.000	0.000
125	H	117	LYS	1	0.822	0.897	31.986	0.130	0.130	0.000	0.000	0.000	0.000
126	H	118	GLY	0	0.059	0.035	31.098	-0.009	-0.009	0.000	0.000	0.000	0.000
127	H	119	PRO	0	-0.041	-0.014	30.231	0.010	0.010	0.000	0.000	0.000	0.000
128	H	120	SER	0	0.003	0.003	33.262	0.002	0.002	0.000	0.000	0.000	0.000
129	H	121	VAL	0	-0.005	0.001	32.654	0.000	0.000	0.000	0.000	0.000	0.000
130	H	122	PHE	0	0.010	0.002	35.932	0.006	0.006	0.000	0.000	0.000	0.000
131	H	123	PRO	0	0.039	0.021	37.572	-0.007	-0.007	0.000	0.000	0.000	0.000
132	H	124	LEU	0	-0.049	-0.022	36.828	0.006	0.006	0.000	0.000	0.000	0.000
133	H	125	ALA	0	0.050	0.020	39.144	-0.005	-0.005	0.000	0.000	0.000	0.000
134	H	126	PRO	0	0.009	0.027	39.603	0.001	0.001	0.000	0.000	0.000	0.000
135	H	127	SER	0	0.055	0.018	41.696	0.007	0.007	0.000	0.000	0.000	0.000
136	H	128	SER	0	0.002	-0.001	45.120	-0.002	-0.002	0.000	0.000	0.000	0.000
137	H	129	LYS	1	0.921	0.951	46.827	0.075	0.075	0.000	0.000	0.000	0.000
138	H	130	SER	0	-0.007	0.005	41.270	0.001	0.001	0.000	0.000	0.000	0.000
139	H	131	THR	0	-0.003	-0.006	41.700	-0.006	-0.006	0.000	0.000	0.000	0.000
140	H	132	SER	0	-0.036	-0.033	42.419	0.004	0.004	0.000	0.000	0.000	0.000
141	H	133	GLY	0	0.033	0.030	42.926	-0.003	-0.003	0.000	0.000	0.000	0.000
142	H	134	GLY	0	0.017	0.009	41.820	0.000	0.000	0.000	0.000	0.000	0.000
143	H	135	THR	0	-0.041	-0.004	37.157	-0.006	-0.006	0.000	0.000	0.000	0.000
144	H	136	ALA	0	0.064	0.026	38.690	0.007	0.007	0.000	0.000	0.000	0.000
145	H	137	ALA	0	-0.003	0.013	37.111	-0.008	-0.008	0.000	0.000	0.000	0.000
146	H	138	LEU	0	0.008	0.022	34.516	0.009	0.009	0.000	0.000	0.000	0.000
147	H	139	GLY	0	0.034	-0.009	34.398	-0.010	-0.010	0.000	0.000	0.000	0.000
148	H	140	CYS	0	-0.071	0.000	29.854	-0.003	-0.003	0.000	0.000	0.000	0.000
149	H	141	LEU	0	0.029	0.040	34.162	-0.008	-0.008	0.000	0.000	0.000	0.000
150	H	142	VAL	0	-0.027	-0.027	30.585	0.001	0.001	0.000	0.000	0.000	0.000
151	H	143	LYS	1	0.874	0.909	33.991	0.104	0.104	0.000	0.000	0.000	0.000
152	H	144	ASP	-1	-0.775	-0.866	35.627	-0.111	-0.111	0.000	0.000	0.000	0.000
153	H	145	TYR	0	-0.021	-0.026	29.200	0.004	0.004	0.000	0.000	0.000	0.000
154	H	146	PHE	0	0.051	0.027	31.444	0.001	0.001	0.000	0.000	0.000	0.000
155	H	147	PRO	0	0.012	0.013	27.053	0.004	0.004	0.000	0.000	0.000	0.000
156	H	148	GLU	-1	-0.778	-0.881	26.003	-0.221	-0.221	0.000	0.000	0.000	0.000
157	H	149	PRO	0	-0.018	-0.004	21.681	0.003	0.003	0.000	0.000	0.000	0.000
158	H	150	VAL	0	-0.023	-0.020	24.951	0.000	0.000	0.000	0.000	0.000	0.000
159	H	151	THR	0	-0.044	-0.022	21.170	-0.024	-0.024	0.000	0.000	0.000	0.000
160	H	152	VAL	0	0.013	-0.014	24.540	0.020	0.020	0.000	0.000	0.000	0.000
161	H	153	SER	0	-0.023	-0.002	23.125	-0.026	-0.026	0.000	0.000	0.000	0.000
162	H	154	TRP	0	0.036	0.015	25.158	0.028	0.028	0.000	0.000	0.000	0.000
163	H	155	ASN	0	0.000	-0.014	26.159	-0.014	-0.014	0.000	0.000	0.000	0.000
164	H	156	SER	0	-0.016	-0.017	24.731	0.003	0.003	0.000	0.000	0.000	0.000
165	H	157	GLY	0	-0.003	0.003	21.810	-0.025	-0.025	0.000	0.000	0.000	0.000
166	H	158	ALA	0	-0.043	-0.009	22.585	-0.012	-0.012	0.000	0.000	0.000	0.000
167	H	159	LEU	0	-0.027	-0.006	24.765	0.013	0.013	0.000	0.000	0.000	0.000
168	H	160	THR	0	0.005	-0.004	22.128	-0.016	-0.016	0.000	0.000	0.000	0.000
169	H	161	SER	0	0.045	0.009	24.953	0.002	0.002	0.000	0.000	0.000	0.000
170	H	162	GLY	0	0.037	0.012	27.155	0.011	0.011	0.000	0.000	0.000	0.000
171	H	163	VAL	0	-0.041	-0.007	26.649	0.013	0.013	0.000	0.000	0.000	0.000
172	H	164	HIS	0	-0.007	0.004	28.008	-0.014	-0.014	0.000	0.000	0.000	0.000
173	H	165	THR	0	0.004	-0.005	26.861	0.017	0.017	0.000	0.000	0.000	0.000
174	H	166	PHE	0	-0.009	0.010	28.666	-0.009	-0.009	0.000	0.000	0.000	0.000
175	H	167	PRO	0	0.025	-0.003	29.069	-0.007	-0.007	0.000	0.000	0.000	0.000
176	H	168	ALA	0	-0.007	0.018	29.511	0.011	0.011	0.000	0.000	0.000	0.000
177	H	169	VAL	0	-0.014	-0.014	31.283	0.004	0.004	0.000	0.000	0.000	0.000
178	H	170	LEU	0	-0.037	-0.013	34.298	0.000	0.000	0.000	0.000	0.000	0.000
179	H	171	GLN	0	-0.030	-0.025	35.728	0.008	0.008	0.000	0.000	0.000	0.000
180	H	172	SER	0	0.031	0.004	39.230	-0.001	-0.001	0.000	0.000	0.000	0.000
181	H	173	SER	0	-0.012	-0.003	40.393	0.002	0.002	0.000	0.000	0.000	0.000
182	H	174	GLY	0	0.022	0.016	38.375	0.001	0.001	0.000	0.000	0.000	0.000
183	H	175	LEU	0	-0.052	-0.018	35.557	-0.005	-0.005	0.000	0.000	0.000	0.000
184	H	176	TYR	0	0.007	0.005	30.575	0.004	0.004	0.000	0.000	0.000	0.000
185	H	177	SER	0	-0.026	-0.009	34.129	0.002	0.002	0.000	0.000	0.000	0.000
186	H	178	LEU	0	0.075	0.048	28.622	-0.002	-0.002	0.000	0.000	0.000	0.000
187	H	179	SER	0	-0.020	-0.026	32.812	0.012	0.012	0.000	0.000	0.000	0.000
188	H	180	SER	0	-0.003	0.003	28.982	-0.009	-0.009	0.000	0.000	0.000	0.000
189	H	181	VAL	0	0.017	-0.006	31.568	0.012	0.012	0.000	0.000	0.000	0.000
190	H	182	VAL	0	0.026	0.011	30.379	-0.014	-0.014	0.000	0.000	0.000	0.000
191	H	183	THR	0	-0.038	-0.008	32.569	0.010	0.010	0.000	0.000	0.000	0.000
192	H	184	VAL	0	0.007	0.004	33.074	-0.009	-0.009	0.000	0.000	0.000	0.000
193	H	185	PRO	0	0.057	0.022	34.664	0.007	0.007	0.000	0.000	0.000	0.000
194	H	186	SER	0	0.017	0.002	37.911	-0.001	-0.001	0.000	0.000	0.000	0.000
195	H	187	SER	0	-0.004	-0.004	40.901	0.001	0.001	0.000	0.000	0.000	0.000
196	H	188	SER	0	-0.025	-0.015	37.169	-0.001	-0.001	0.000	0.000	0.000	0.000
197	H	189	LEU	0	0.016	0.004	39.017	-0.002	-0.002	0.000	0.000	0.000	0.000
198	H	190	GLY	0	-0.003	0.010	40.779	0.001	0.001	0.000	0.000	0.000	0.000
199	H	191	THR	0	-0.045	-0.025	39.869	0.002	0.002	0.000	0.000	0.000	0.000
200	H	192	GLN	0	-0.052	-0.022	33.060	0.000	0.000	0.000	0.000	0.000	0.000
201	H	193	THR	0	0.006	0.008	34.357	0.001	0.001	0.000	0.000	0.000	0.000
202	H	194	TYR	0	0.040	0.005	32.420	-0.013	-0.013	0.000	0.000	0.000	0.000
203	H	195	ILE	0	0.015	-0.008	30.757	0.010	0.010	0.000	0.000	0.000	0.000
204	H	197	ASN	0	0.035	-0.003	26.048	-0.002	-0.002	0.000	0.000	0.000	0.000
205	H	198	VAL	0	-0.006	0.010	26.786	-0.019	-0.019	0.000	0.000	0.000	0.000
206	H	199	ASN	0	0.002	-0.011	21.902	0.024	0.024	0.000	0.000	0.000	0.000
207	H	200	HIS	0	0.056	0.049	25.362	-0.012	-0.012	0.000	0.000	0.000	0.000
208	H	201	LYS	1	0.852	0.925	20.344	0.265	0.265	0.000	0.000	0.000	0.000
209	H	202	PRO	0	0.028	0.025	23.714	0.011	0.011	0.000	0.000	0.000	0.000
210	H	203	SER	0	-0.001	0.012	25.909	0.017	0.017	0.000	0.000	0.000	0.000
211	H	204	ASN	0	-0.033	-0.028	24.621	-0.010	-0.010	0.000	0.000	0.000	0.000
212	H	205	THR	0	0.038	0.012	26.464	-0.005	-0.005	0.000	0.000	0.000	0.000
213	H	206	LYS	1	0.945	0.965	22.541	0.258	0.258	0.000	0.000	0.000	0.000
214	H	207	VAL	0	-0.024	-0.013	28.855	0.015	0.015	0.000	0.000	0.000	0.000
215	H	208	ASP	-1	-0.791	-0.872	28.847	-0.215	-0.215	0.000	0.000	0.000	0.000
216	H	209	LYS	1	0.812	0.886	31.566	0.146	0.146	0.000	0.000	0.000	0.000
217	H	210	LYS	1	0.861	0.937	34.122	0.102	0.102	0.000	0.000	0.000	0.000
218	H	211	VAL	0	-0.043	-0.024	35.396	0.005	0.005	0.000	0.000	0.000	0.000
219	H	212	GLU	-1	-0.821	-0.901	37.807	-0.106	-0.106	0.000	0.000	0.000	0.000
220	H	213	PRO	0	0.005	0.009	40.829	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)