FMO DATABASE

FMODB ID: 397KL

Calculation Name: 3QHY-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QHY

Chain ID: B

ChEMBL ID:

UniProt ID: O87916

Base Structure: X-ray

Registration Date: 2023-06-22

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3186149.022238
FMO2-HF: Nuclear repulsion	3092086.575025
FMO2-HF: Total energy	-94062.447213
FMO2-MP2: Total energy	-94343.119603

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(B:41:ALA)

Summations of interaction energy for fragment #1(B:41:ALA)

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.
-31.466	-26.426	20.798	-11.313	-14.527	-0.044

Interaction energy analysis for fragmet #1(B:41:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.036

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	B	43	SER	0	-0.038	-0.023	2.835	-0.289	1.316	0.069	-0.770	-0.904	0.003
4	B	44	VAL	0	0.043	0.034	2.609	-2.370	-1.003	1.176	-0.895	-1.649	-0.011
5	B	45	VAL	0	-0.067	-0.028	4.923	0.075	0.076	-0.001	-0.005	0.005	0.000
6	B	46	ALA	0	0.034	0.020	8.290	-0.052	-0.052	0.000	0.000	0.000	0.000
7	B	47	TRP	0	-0.069	-0.049	10.366	0.022	0.022	0.000	0.000	0.000	0.000
8	B	48	GLY	0	0.012	0.008	14.833	-0.012	-0.012	0.000	0.000	0.000	0.000
9	B	49	GLY	0	0.054	0.029	18.199	0.005	0.005	0.000	0.000	0.000	0.000
10	B	50	ASN	0	-0.104	-0.064	20.876	-0.004	-0.004	0.000	0.000	0.000	0.000
11	B	51	ASN	0	-0.013	-0.014	17.636	0.008	0.008	0.000	0.000	0.000	0.000
12	B	52	ASP	-1	-0.840	-0.903	20.147	0.017	0.017	0.000	0.000	0.000	0.000
13	B	53	TRP	0	-0.044	-0.022	21.128	0.005	0.005	0.000	0.000	0.000	0.000
14	B	54	GLY	0	-0.029	-0.012	18.658	0.014	0.014	0.000	0.000	0.000	0.000
15	B	55	GLU	-1	-0.762	-0.892	16.431	0.040	0.040	0.000	0.000	0.000	0.000
16	B	56	ALA	0	0.031	0.028	13.647	-0.007	-0.007	0.000	0.000	0.000	0.000
17	B	57	THR	0	-0.053	-0.023	13.136	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	58	VAL	0	0.024	0.026	7.448	0.026	0.026	0.000	0.000	0.000	0.000
19	B	59	PRO	0	0.028	0.028	10.688	0.021	0.021	0.000	0.000	0.000	0.000
20	B	60	ALA	0	0.030	-0.011	9.822	0.111	0.111	0.000	0.000	0.000	0.000
21	B	61	GLU	-1	-0.854	-0.907	9.384	0.823	0.823	0.000	0.000	0.000	0.000
22	B	62	ALA	0	0.034	0.015	6.894	0.338	0.338	0.000	0.000	0.000	0.000
23	B	63	GLN	0	-0.043	-0.018	5.597	-0.022	-0.022	0.000	0.000	0.000	0.000
24	B	64	SER	0	-0.009	-0.008	3.115	-0.937	-0.527	0.030	-0.128	-0.312	0.000
25	B	65	GLY	0	-0.039	-0.009	2.954	-3.077	-1.476	0.792	-1.115	-1.278	0.008
26	B	66	VAL	0	-0.045	-0.033	2.057	-7.448	-11.567	10.072	-2.693	-3.261	0.015
27	B	67	ASP	-1	-0.820	-0.915	2.049	-11.503	-10.298	5.360	-3.296	-3.269	-0.042
28	B	68	ALA	0	-0.011	-0.012	4.597	-0.300	-0.243	-0.001	-0.005	-0.051	0.000
29	B	69	ILE	0	-0.032	-0.036	5.511	0.308	0.308	0.000	0.000	0.000	0.000
30	B	70	ALA	0	0.013	0.023	8.546	-0.054	-0.054	0.000	0.000	0.000	0.000
31	B	71	GLY	0	-0.002	-0.011	12.322	0.054	0.054	0.000	0.000	0.000	0.000
32	B	72	GLY	0	0.061	0.027	14.909	-0.014	-0.014	0.000	0.000	0.000	0.000
33	B	73	TYR	0	-0.126	-0.088	18.643	0.001	0.001	0.000	0.000	0.000	0.000
34	B	74	PHE	0	-0.029	-0.013	21.130	0.001	0.001	0.000	0.000	0.000	0.000
35	B	75	HIS	0	-0.037	-0.027	17.248	0.015	0.015	0.000	0.000	0.000	0.000
36	B	76	GLY	0	0.041	0.035	13.352	-0.032	-0.032	0.000	0.000	0.000	0.000
37	B	77	LEU	0	-0.014	-0.013	12.476	0.052	0.052	0.000	0.000	0.000	0.000
38	B	78	ALA	0	-0.009	-0.020	7.346	-0.041	-0.041	0.000	0.000	0.000	0.000
39	B	79	LEU	0	-0.016	0.019	7.927	0.043	0.043	0.000	0.000	0.000	0.000
40	B	80	LYS	1	0.869	0.915	6.484	-2.312	-2.312	0.000	0.000	0.000	0.000
41	B	81	GLY	0	-0.023	-0.004	7.340	-0.072	-0.072	0.000	0.000	0.000	0.000
42	B	82	GLY	0	-0.008	0.003	9.321	-0.086	-0.086	0.000	0.000	0.000	0.000
43	B	83	LYS	1	0.799	0.892	11.139	-0.588	-0.588	0.000	0.000	0.000	0.000
44	B	84	VAL	0	0.019	0.010	10.979	0.066	0.066	0.000	0.000	0.000	0.000
45	B	85	LEU	0	-0.075	-0.041	8.973	0.038	0.038	0.000	0.000	0.000	0.000
46	B	86	GLY	0	0.056	0.007	12.576	-0.063	-0.063	0.000	0.000	0.000	0.000
47	B	87	TRP	0	-0.117	-0.053	9.155	0.079	0.079	0.000	0.000	0.000	0.000
48	B	88	GLY	0	0.064	0.036	15.426	-0.026	-0.026	0.000	0.000	0.000	0.000
49	B	89	ALA	0	0.005	0.006	18.466	0.010	0.010	0.000	0.000	0.000	0.000
50	B	90	ASN	0	0.015	0.007	21.976	-0.013	-0.013	0.000	0.000	0.000	0.000
51	B	91	LEU	0	-0.048	-0.033	23.017	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	92	ASN	0	0.010	-0.001	25.234	-0.006	-0.006	0.000	0.000	0.000	0.000
53	B	93	GLY	0	0.025	0.027	24.912	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	94	GLN	0	0.053	0.025	20.659	0.015	0.015	0.000	0.000	0.000	0.000
55	B	95	LEU	0	-0.009	0.004	16.758	0.006	0.006	0.000	0.000	0.000	0.000
56	B	96	THR	0	-0.067	-0.028	19.762	0.023	0.023	0.000	0.000	0.000	0.000
57	B	97	MET	0	-0.003	0.024	15.637	-0.022	-0.022	0.000	0.000	0.000	0.000
58	B	98	PRO	0	0.054	0.039	20.317	0.005	0.005	0.000	0.000	0.000	0.000
59	B	99	ALA	0	0.018	0.015	20.753	0.011	0.011	0.000	0.000	0.000	0.000
60	B	100	ALA	0	0.004	0.005	21.049	0.015	0.015	0.000	0.000	0.000	0.000
61	B	101	THR	0	0.012	-0.016	16.788	0.005	0.005	0.000	0.000	0.000	0.000
62	B	102	GLN	0	-0.041	-0.029	15.789	0.039	0.039	0.000	0.000	0.000	0.000
63	B	103	SER	0	-0.028	-0.016	14.721	0.044	0.044	0.000	0.000	0.000	0.000
64	B	104	GLY	0	0.021	0.019	14.497	-0.033	-0.033	0.000	0.000	0.000	0.000
65	B	105	VAL	0	-0.028	0.000	13.675	-0.024	-0.024	0.000	0.000	0.000	0.000
66	B	106	ASP	-1	-0.844	-0.931	12.750	-0.035	-0.035	0.000	0.000	0.000	0.000
67	B	107	ALA	0	-0.027	-0.018	12.471	-0.068	-0.068	0.000	0.000	0.000	0.000
68	B	108	ILE	0	-0.045	-0.031	10.218	0.060	0.060	0.000	0.000	0.000	0.000
69	B	109	ALA	0	0.039	0.019	14.126	-0.044	-0.044	0.000	0.000	0.000	0.000
70	B	110	ALA	0	-0.020	-0.014	16.009	0.032	0.032	0.000	0.000	0.000	0.000
71	B	111	GLY	0	0.078	0.050	17.973	-0.017	-0.017	0.000	0.000	0.000	0.000
72	B	112	ASN	0	-0.051	-0.037	21.194	0.004	0.004	0.000	0.000	0.000	0.000
73	B	113	TYR	0	-0.001	0.003	23.699	0.007	0.007	0.000	0.000	0.000	0.000
74	B	114	HIS	0	-0.044	-0.015	22.718	0.017	0.017	0.000	0.000	0.000	0.000
75	B	115	SER	0	0.021	-0.006	18.271	-0.012	-0.012	0.000	0.000	0.000	0.000
76	B	116	LEU	0	-0.010	0.001	18.146	0.005	0.005	0.000	0.000	0.000	0.000
77	B	117	ALA	0	0.002	-0.007	16.646	0.000	0.000	0.000	0.000	0.000	0.000
78	B	118	LEU	0	-0.018	0.013	16.622	0.001	0.001	0.000	0.000	0.000	0.000
79	B	119	LYS	1	0.879	0.919	16.724	-0.094	-0.094	0.000	0.000	0.000	0.000
80	B	120	ASP	-1	-0.918	-0.944	18.874	0.036	0.036	0.000	0.000	0.000	0.000
81	B	121	GLY	0	-0.024	-0.001	20.674	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	122	GLU	-1	-0.927	-0.970	22.517	0.015	0.015	0.000	0.000	0.000	0.000
83	B	123	VAL	0	0.010	0.005	21.448	0.000	0.000	0.000	0.000	0.000	0.000
84	B	124	ILE	0	-0.030	-0.018	20.254	0.010	0.010	0.000	0.000	0.000	0.000
85	B	125	ALA	0	0.015	0.006	21.146	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	126	TRP	0	-0.056	-0.042	17.079	0.004	0.004	0.000	0.000	0.000	0.000
87	B	127	GLY	0	0.020	0.007	22.838	-0.002	-0.002	0.000	0.000	0.000	0.000
88	B	128	GLY	0	0.006	-0.002	25.026	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	129	ASN	0	0.002	-0.014	27.387	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	130	GLU	-1	-0.972	-0.975	30.018	0.011	0.011	0.000	0.000	0.000	0.000
91	B	131	ASP	-1	-0.820	-0.896	30.426	-0.007	-0.007	0.000	0.000	0.000	0.000
92	B	132	GLY	0	0.006	0.006	31.747	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	133	GLN	0	0.012	-0.015	26.186	0.002	0.002	0.000	0.000	0.000	0.000
94	B	134	THR	0	-0.005	-0.005	24.957	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	135	THR	0	-0.085	-0.034	27.094	0.006	0.006	0.000	0.000	0.000	0.000
96	B	136	VAL	0	-0.013	0.006	25.290	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	137	PRO	0	0.026	0.025	28.550	0.004	0.004	0.000	0.000	0.000	0.000
98	B	138	ALA	0	0.008	-0.022	29.923	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	139	GLU	-1	-0.846	-0.894	30.705	-0.032	-0.032	0.000	0.000	0.000	0.000
100	B	140	ALA	0	0.032	0.019	26.140	-0.004	-0.004	0.000	0.000	0.000	0.000
101	B	141	ARG	1	0.865	0.927	25.682	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	142	SER	0	0.005	0.000	26.414	0.004	0.004	0.000	0.000	0.000	0.000
103	B	143	GLY	0	0.008	0.014	24.873	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	144	VAL	0	-0.063	-0.013	21.635	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	145	ASP	-1	-0.836	-0.923	21.184	-0.082	-0.082	0.000	0.000	0.000	0.000
106	B	146	ALA	0	-0.030	-0.020	18.637	-0.021	-0.021	0.000	0.000	0.000	0.000
107	B	147	ILE	0	-0.027	-0.027	16.793	0.022	0.022	0.000	0.000	0.000	0.000
108	B	148	ALA	0	0.019	0.024	18.148	-0.023	-0.023	0.000	0.000	0.000	0.000
109	B	149	ALA	0	-0.016	-0.019	19.642	0.018	0.018	0.000	0.000	0.000	0.000
110	B	150	GLY	0	0.094	0.051	21.326	-0.011	-0.011	0.000	0.000	0.000	0.000
111	B	151	ALA	0	-0.078	-0.027	23.644	0.007	0.007	0.000	0.000	0.000	0.000
112	B	152	TRP	0	-0.002	-0.011	25.073	0.005	0.005	0.000	0.000	0.000	0.000
113	B	153	ALA	0	-0.004	0.004	25.732	0.004	0.004	0.000	0.000	0.000	0.000
114	B	154	SER	0	-0.012	-0.021	23.587	-0.005	-0.005	0.000	0.000	0.000	0.000
115	B	155	TYR	0	-0.022	-0.028	23.020	0.003	0.003	0.000	0.000	0.000	0.000
116	B	156	ALA	0	0.002	-0.001	22.472	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	157	LEU	0	-0.025	0.004	22.407	0.002	0.002	0.000	0.000	0.000	0.000
118	B	158	LYS	1	0.852	0.900	23.917	0.031	0.031	0.000	0.000	0.000	0.000
119	B	159	ASP	-1	-0.932	-0.957	26.489	-0.052	-0.052	0.000	0.000	0.000	0.000
120	B	160	GLY	0	-0.016	0.004	26.978	0.003	0.003	0.000	0.000	0.000	0.000
121	B	161	LYS	1	0.793	0.889	28.366	0.036	0.036	0.000	0.000	0.000	0.000
122	B	162	VAL	0	0.008	0.000	26.102	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	163	ILE	0	-0.058	-0.032	27.257	0.007	0.007	0.000	0.000	0.000	0.000
124	B	164	ALA	0	0.003	-0.003	27.057	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	165	TRP	0	-0.042	-0.028	24.649	0.003	0.003	0.000	0.000	0.000	0.000
126	B	166	GLY	0	0.003	-0.006	28.183	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	167	ASP	-1	-0.738	-0.849	30.171	-0.021	-0.021	0.000	0.000	0.000	0.000
128	B	168	ASP	-1	-0.815	-0.854	31.637	-0.034	-0.034	0.000	0.000	0.000	0.000
129	B	169	SER	0	-0.075	-0.051	34.310	0.001	0.001	0.000	0.000	0.000	0.000
130	B	170	ASP	-1	-0.951	-0.977	33.179	-0.030	-0.030	0.000	0.000	0.000	0.000
131	B	171	GLY	0	-0.046	-0.014	35.185	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	172	GLN	0	0.052	0.010	29.488	-0.003	-0.003	0.000	0.000	0.000	0.000
133	B	173	THR	0	-0.064	-0.049	28.995	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	174	THR	0	-0.055	-0.058	31.418	0.001	0.001	0.000	0.000	0.000	0.000
135	B	175	VAL	0	-0.036	-0.008	30.276	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	176	PRO	0	0.024	0.016	32.132	0.003	0.003	0.000	0.000	0.000	0.000
137	B	177	ALA	0	0.015	-0.008	34.080	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	178	GLU	-1	-0.859	-0.915	34.337	-0.056	-0.056	0.000	0.000	0.000	0.000
139	B	179	ALA	0	0.030	0.025	29.822	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	180	GLN	0	-0.055	-0.035	30.373	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	181	SER	0	-0.010	-0.017	32.186	0.003	0.003	0.000	0.000	0.000	0.000
142	B	182	GLY	0	0.017	0.004	30.485	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	183	VAL	0	-0.046	-0.018	25.210	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	184	THR	0	-0.018	-0.024	23.716	0.004	0.004	0.000	0.000	0.000	0.000
145	B	185	ALA	0	0.012	0.016	20.633	-0.014	-0.014	0.000	0.000	0.000	0.000
146	B	186	LEU	0	-0.046	-0.036	20.790	0.016	0.016	0.000	0.000	0.000	0.000
147	B	187	ASP	-1	-0.786	-0.899	19.606	-0.147	-0.147	0.000	0.000	0.000	0.000
148	B	188	GLY	0	-0.004	-0.001	21.315	0.014	0.014	0.000	0.000	0.000	0.000
149	B	189	GLY	0	0.041	0.032	22.093	-0.008	-0.008	0.000	0.000	0.000	0.000
150	B	190	VAL	0	-0.100	-0.052	24.506	0.006	0.006	0.000	0.000	0.000	0.000
151	B	191	TYR	0	0.028	0.006	26.730	0.004	0.004	0.000	0.000	0.000	0.000
152	B	192	THR	0	-0.019	-0.015	27.350	0.002	0.002	0.000	0.000	0.000	0.000
153	B	193	ALA	0	0.026	0.030	25.863	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	194	LEU	0	-0.036	-0.016	23.651	0.004	0.004	0.000	0.000	0.000	0.000
155	B	195	ALA	0	0.041	0.012	25.010	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	196	VAL	0	0.004	0.020	23.736	0.004	0.004	0.000	0.000	0.000	0.000
157	B	197	LYS	1	0.847	0.915	26.383	0.059	0.059	0.000	0.000	0.000	0.000
158	B	198	ASN	0	-0.054	-0.027	29.243	0.001	0.001	0.000	0.000	0.000	0.000
159	B	199	GLY	0	0.047	0.035	27.575	0.002	0.002	0.000	0.000	0.000	0.000
160	B	200	GLY	0	-0.036	-0.009	28.664	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	201	VAL	0	-0.028	-0.016	26.460	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	202	ILE	0	-0.046	-0.018	28.701	0.008	0.008	0.000	0.000	0.000	0.000
163	B	203	ALA	0	-0.006	-0.012	28.705	-0.006	-0.006	0.000	0.000	0.000	0.000
164	B	204	TRP	0	-0.058	-0.027	27.473	0.003	0.003	0.000	0.000	0.000	0.000
165	B	205	GLY	0	0.056	0.034	30.555	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	206	ASP	-1	-0.747	-0.875	32.579	-0.040	-0.040	0.000	0.000	0.000	0.000
167	B	207	ASN	0	-0.026	-0.023	32.953	-0.007	-0.007	0.000	0.000	0.000	0.000
168	B	208	TYR	0	-0.042	-0.003	35.188	0.001	0.001	0.000	0.000	0.000	0.000
169	B	209	PHE	0	-0.084	-0.050	33.140	0.002	0.002	0.000	0.000	0.000	0.000
170	B	210	GLY	0	-0.011	-0.001	34.401	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	211	GLN	0	0.030	-0.005	29.387	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	212	THR	0	-0.001	0.002	29.959	-0.005	-0.005	0.000	0.000	0.000	0.000
173	B	213	THR	0	-0.041	-0.008	32.225	0.001	0.001	0.000	0.000	0.000	0.000
174	B	214	VAL	0	0.013	0.023	30.653	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	215	PRO	0	0.009	0.019	30.903	0.004	0.004	0.000	0.000	0.000	0.000
176	B	216	ALA	0	0.047	-0.001	32.970	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	217	GLU	-1	-0.860	-0.905	30.702	-0.094	-0.094	0.000	0.000	0.000	0.000
178	B	218	ALA	0	0.056	0.024	28.763	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	219	GLN	0	-0.026	-0.016	29.889	0.000	0.000	0.000	0.000	0.000	0.000
180	B	220	SER	0	-0.012	-0.008	31.524	0.002	0.002	0.000	0.000	0.000	0.000
181	B	221	GLY	0	0.006	0.006	28.872	-0.001	-0.001	0.000	0.000	0.000	0.000
182	B	222	VAL	0	-0.054	-0.017	24.511	-0.006	-0.006	0.000	0.000	0.000	0.000
183	B	223	ASP	-1	-0.886	-0.947	21.142	-0.159	-0.159	0.000	0.000	0.000	0.000
184	B	224	ASP	-1	-0.886	-0.949	17.466	-0.223	-0.223	0.000	0.000	0.000	0.000
185	B	225	VAL	0	-0.062	-0.053	20.461	0.014	0.014	0.000	0.000	0.000	0.000
186	B	226	ALA	0	0.010	0.013	18.725	-0.015	-0.015	0.000	0.000	0.000	0.000
187	B	227	GLY	0	0.021	0.010	20.663	0.010	0.010	0.000	0.000	0.000	0.000
188	B	228	GLY	0	0.016	0.018	21.874	-0.005	-0.005	0.000	0.000	0.000	0.000
189	B	229	ILE	0	-0.067	-0.044	24.222	0.005	0.005	0.000	0.000	0.000	0.000
190	B	230	PHE	0	-0.006	-0.019	27.264	0.004	0.004	0.000	0.000	0.000	0.000
191	B	231	HIS	0	-0.058	-0.037	22.895	0.012	0.012	0.000	0.000	0.000	0.000
192	B	232	SER	0	0.032	0.010	25.143	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	233	LEU	0	-0.057	-0.029	20.426	0.003	0.003	0.000	0.000	0.000	0.000
194	B	234	ALA	0	0.042	0.012	23.000	0.001	0.001	0.000	0.000	0.000	0.000
195	B	235	LEU	0	-0.055	-0.011	18.125	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	236	LYS	1	0.872	0.918	22.176	0.101	0.101	0.000	0.000	0.000	0.000
197	B	237	ASP	-1	-0.929	-0.951	24.093	-0.132	-0.132	0.000	0.000	0.000	0.000
198	B	238	GLY	0	-0.018	0.003	21.062	0.002	0.002	0.000	0.000	0.000	0.000
199	B	239	LYS	1	0.767	0.865	22.102	0.096	0.096	0.000	0.000	0.000	0.000
200	B	240	VAL	0	-0.001	-0.001	20.608	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	241	ILE	0	-0.056	-0.029	23.465	0.012	0.012	0.000	0.000	0.000	0.000
202	B	242	ALA	0	0.012	0.002	25.245	-0.006	-0.006	0.000	0.000	0.000	0.000
203	B	243	TRP	0	-0.053	-0.027	26.416	0.004	0.004	0.000	0.000	0.000	0.000
204	B	244	GLY	0	0.055	0.033	29.148	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	245	ASP	-1	-0.711	-0.833	30.455	-0.050	-0.050	0.000	0.000	0.000	0.000
206	B	246	ASN	0	0.043	0.040	30.281	-0.009	-0.009	0.000	0.000	0.000	0.000
207	B	247	ARG	1	0.805	0.888	31.818	0.044	0.044	0.000	0.000	0.000	0.000
208	B	248	TYR	0	-0.014	-0.005	28.550	0.002	0.002	0.000	0.000	0.000	0.000
209	B	249	LYS	1	0.853	0.922	27.818	0.051	0.051	0.000	0.000	0.000	0.000
210	B	250	GLN	0	0.068	0.020	25.595	-0.004	-0.004	0.000	0.000	0.000	0.000
211	B	251	THR	0	0.036	0.011	25.558	-0.008	-0.008	0.000	0.000	0.000	0.000
212	B	252	THR	0	-0.103	-0.053	28.075	0.002	0.002	0.000	0.000	0.000	0.000
213	B	253	VAL	0	0.014	0.012	23.806	-0.003	-0.003	0.000	0.000	0.000	0.000
214	B	254	PRO	0	0.002	0.005	22.397	0.005	0.005	0.000	0.000	0.000	0.000
215	B	255	THR	0	0.033	-0.006	24.670	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	256	GLU	-1	-0.859	-0.903	20.275	-0.169	-0.169	0.000	0.000	0.000	0.000
217	B	257	ALA	0	0.041	0.016	20.978	-0.012	-0.012	0.000	0.000	0.000	0.000
218	B	258	LEU	0	0.004	0.009	22.138	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	259	SER	0	0.009	-0.003	23.623	0.004	0.004	0.000	0.000	0.000	0.000
220	B	260	GLY	0	0.028	0.021	21.402	-0.006	-0.006	0.000	0.000	0.000	0.000
221	B	261	VAL	0	-0.072	-0.021	17.232	-0.020	-0.020	0.000	0.000	0.000	0.000
222	B	262	SER	0	-0.010	-0.018	13.354	0.015	0.015	0.000	0.000	0.000	0.000
223	B	263	ALA	0	0.036	0.020	12.794	-0.019	-0.019	0.000	0.000	0.000	0.000
224	B	264	ILE	0	0.000	-0.012	14.857	0.014	0.014	0.000	0.000	0.000	0.000
225	B	265	ALA	0	0.048	0.030	14.010	-0.023	-0.023	0.000	0.000	0.000	0.000
226	B	266	SER	0	0.001	-0.013	16.152	0.013	0.013	0.000	0.000	0.000	0.000
227	B	267	GLY	0	0.064	0.062	18.656	0.000	0.000	0.000	0.000	0.000	0.000
228	B	268	GLU	-1	-0.856	-0.924	19.857	-0.040	-0.040	0.000	0.000	0.000	0.000
229	B	269	TRP	0	-0.005	-0.008	23.410	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	270	TYR	0	-0.108	-0.054	16.834	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	271	SER	0	0.070	0.045	19.851	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	272	LEU	0	-0.011	-0.012	13.466	0.002	0.002	0.000	0.000	0.000	0.000
233	B	273	ALA	0	0.030	0.014	16.306	0.003	0.003	0.000	0.000	0.000	0.000
234	B	274	LEU	0	-0.024	0.008	10.030	-0.007	-0.007	0.000	0.000	0.000	0.000
235	B	275	LYS	1	0.877	0.917	13.999	0.187	0.187	0.000	0.000	0.000	0.000
236	B	276	ASN	0	-0.033	-0.020	15.302	-0.008	-0.008	0.000	0.000	0.000	0.000
237	B	277	GLY	0	0.038	0.032	11.101	0.008	0.008	0.000	0.000	0.000	0.000
238	B	278	LYS	1	0.768	0.887	11.158	0.150	0.150	0.000	0.000	0.000	0.000
239	B	279	VAL	0	0.005	0.007	10.922	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	280	ILE	0	-0.047	-0.029	13.675	0.034	0.034	0.000	0.000	0.000	0.000
241	B	281	ALA	0	0.010	0.000	16.810	-0.011	-0.011	0.000	0.000	0.000	0.000
242	B	282	TRP	0	-0.033	-0.019	18.654	0.008	0.008	0.000	0.000	0.000	0.000
243	B	283	GLY	0	0.070	0.049	22.065	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	284	SER	0	-0.016	-0.047	23.557	0.001	0.001	0.000	0.000	0.000	0.000
245	B	285	SER	0	-0.077	-0.044	24.479	0.002	0.002	0.000	0.000	0.000	0.000
246	B	286	ARG	1	0.818	0.923	19.470	0.074	0.074	0.000	0.000	0.000	0.000
247	B	287	THR	0	0.012	0.003	19.599	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	288	ALA	0	0.057	0.038	15.188	-0.004	-0.004	0.000	0.000	0.000	0.000
249	B	289	PRO	0	0.050	0.038	13.861	0.006	0.006	0.000	0.000	0.000	0.000
250	B	290	SER	0	0.030	-0.004	14.531	-0.026	-0.026	0.000	0.000	0.000	0.000
251	B	291	SER	0	0.007	0.007	10.961	-0.022	-0.022	0.000	0.000	0.000	0.000
252	B	292	VAL	0	0.029	0.015	9.165	-0.066	-0.066	0.000	0.000	0.000	0.000
253	B	293	GLN	0	-0.024	-0.018	11.246	-0.019	-0.019	0.000	0.000	0.000	0.000
254	B	294	SER	0	-0.011	0.000	12.065	0.005	0.005	0.000	0.000	0.000	0.000
255	B	295	GLY	0	0.032	0.013	9.190	-0.011	-0.011	0.000	0.000	0.000	0.000
256	B	296	VAL	0	-0.016	-0.007	6.558	-0.160	-0.160	0.000	0.000	0.000	0.000
257	B	297	SER	0	-0.020	-0.022	4.703	0.044	0.129	-0.001	-0.008	-0.076	0.000
258	B	298	SER	0	0.017	0.003	5.740	-0.026	-0.026	0.000	0.000	0.000	0.000
259	B	299	ILE	0	-0.040	-0.029	7.198	-0.024	-0.024	0.000	0.000	0.000	0.000
260	B	300	GLU	-1	-0.746	-0.857	9.403	-0.220	-0.220	0.000	0.000	0.000	0.000
261	B	301	ALA	0	-0.078	-0.047	11.412	0.015	0.015	0.000	0.000	0.000	0.000
262	B	302	GLY	0	0.130	0.086	14.751	0.014	0.014	0.000	0.000	0.000	0.000
263	B	303	PRO	0	-0.029	-0.004	16.466	-0.004	-0.004	0.000	0.000	0.000	0.000
264	B	304	ASN	0	0.036	0.001	19.571	-0.008	-0.008	0.000	0.000	0.000	0.000
265	B	305	ALA	0	0.004	0.031	15.622	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	306	ALA	0	0.023	0.024	13.766	-0.012	-0.012	0.000	0.000	0.000	0.000
267	B	307	TYR	0	-0.018	-0.049	9.016	0.032	0.032	0.000	0.000	0.000	0.000
268	B	308	ALA	0	-0.032	-0.015	7.404	-0.042	-0.042	0.000	0.000	0.000	0.000
269	B	309	LEU	0	0.017	0.030	2.328	-0.551	-0.041	1.299	-0.623	-1.185	0.001
270	B	310	LYS	1	0.803	0.896	2.316	0.130	0.702	0.781	-0.409	-0.945	-0.002
271	B	311	GLY	0	0.002	0.007	2.726	-2.786	-1.040	1.222	-1.366	-1.602	-0.016

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Interactive mode: IFIE and PIEDA for fragment #1(B:41:ALA)