FMO DATABASE

FMODB ID: 491MN

Calculation Name: 3RR2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3RR2

Chain ID: A

ChEMBL ID:

UniProt ID: B2HL85

Base Structure: X-ray

Registration Date: 2023-09-20

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	300
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3870024.58591
FMO2-HF: Nuclear repulsion	3759976.909644
FMO2-HF: Total energy	-110047.676266
FMO2-MP2: Total energy	-110368.926565

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(A:0:SER)

Summations of interaction energy for fragment #1(A:0:SER)

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.
-1.622	-0.16	0.001	-0.782	-0.681	0

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.022

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].
3	A	2	THR	0	-0.001	-0.009	3.482	-2.910	-1.448	0.001	-0.782	-0.681
4	A	3	ILE	0	-0.016	-0.012	6.222	0.106	0.106	0.000	0.000	0.000
5	A	4	ALA	0	-0.009	0.016	8.600	0.101	0.101	0.000	0.000	0.000
6	A	5	GLU	-1	-0.894	-0.960	10.071	1.150	1.150	0.000	0.000	0.000
7	A	6	ASN	0	0.014	0.028	12.740	-0.077	-0.077	0.000	0.000	0.000
8	A	7	ILE	0	0.060	0.022	15.464	-0.026	-0.026	0.000	0.000	0.000
9	A	8	THR	0	-0.019	-0.035	17.898	-0.038	-0.038	0.000	0.000	0.000
10	A	9	GLN	0	-0.020	-0.010	11.690	-0.003	-0.003	0.000	0.000	0.000
11	A	10	LEU	0	-0.026	-0.009	13.169	-0.043	-0.043	0.000	0.000	0.000
12	A	11	ILE	0	-0.045	-0.003	15.967	-0.019	-0.019	0.000	0.000	0.000
13	A	12	GLY	0	-0.056	-0.032	17.665	-0.011	-0.011	0.000	0.000	0.000
14	A	13	GLY	0	-0.016	-0.017	16.695	-0.007	-0.007	0.000	0.000	0.000
15	A	14	THR	0	-0.063	-0.025	17.727	-0.019	-0.019	0.000	0.000	0.000
16	A	15	PRO	0	0.028	0.020	20.799	-0.014	-0.014	0.000	0.000	0.000
17	A	16	LEU	0	0.013	-0.007	21.849	0.024	0.024	0.000	0.000	0.000
18	A	17	VAL	0	-0.026	-0.004	24.501	-0.012	-0.012	0.000	0.000	0.000
19	A	18	ARG	1	0.832	0.895	27.194	0.140	0.140	0.000	0.000	0.000
20	A	19	LEU	0	-0.031	-0.016	30.289	0.003	0.003	0.000	0.000	0.000
21	A	20	ARG	1	0.879	0.931	32.302	0.088	0.088	0.000	0.000	0.000
22	A	21	ARG	1	0.870	0.917	35.820	0.068	0.068	0.000	0.000	0.000
23	A	22	VAL	0	0.026	0.005	37.096	0.003	0.003	0.000	0.000	0.000
24	A	23	THR	0	0.000	-0.001	37.263	0.004	0.004	0.000	0.000	0.000
25	A	24	ASP	-1	-0.813	-0.894	40.213	-0.046	-0.046	0.000	0.000	0.000
26	A	25	GLY	0	-0.009	-0.014	42.018	0.002	0.002	0.000	0.000	0.000
27	A	26	ALA	0	-0.013	0.012	40.149	0.001	0.001	0.000	0.000	0.000
28	A	27	ALA	0	0.016	0.009	40.892	-0.003	-0.003	0.000	0.000	0.000
29	A	28	ALA	0	0.002	0.017	37.914	-0.003	-0.003	0.000	0.000	0.000
30	A	29	ASP	-1	-0.816	-0.879	31.959	-0.114	-0.114	0.000	0.000	0.000
31	A	30	VAL	0	0.033	0.016	34.029	0.001	0.001	0.000	0.000	0.000
32	A	31	VAL	0	-0.038	-0.027	28.426	-0.003	-0.003	0.000	0.000	0.000
33	A	32	ALA	0	0.025	0.008	29.806	0.004	0.004	0.000	0.000	0.000
34	A	33	LYS	1	0.829	0.911	21.597	0.134	0.134	0.000	0.000	0.000
35	A	34	LEU	0	0.003	0.000	25.109	0.015	0.015	0.000	0.000	0.000
36	A	35	GLU	-1	-0.714	-0.842	24.605	-0.079	-0.079	0.000	0.000	0.000
37	A	36	SER	0	-0.030	-0.010	25.781	0.005	0.005	0.000	0.000	0.000
38	A	37	PHE	0	-0.010	-0.024	21.734	0.005	0.005	0.000	0.000	0.000
39	A	38	ASN	0	-0.043	-0.003	21.571	-0.004	-0.004	0.000	0.000	0.000
40	A	39	PRO	0	0.027	0.015	19.632	0.005	0.005	0.000	0.000	0.000
41	A	40	ALA	0	-0.021	-0.009	22.357	0.008	0.008	0.000	0.000	0.000
42	A	41	GLY	0	-0.004	0.007	25.411	-0.001	-0.001	0.000	0.000	0.000
43	A	42	SER	0	-0.030	-0.030	26.789	-0.006	-0.006	0.000	0.000	0.000
44	A	43	ILE	0	0.038	0.014	26.324	0.003	0.003	0.000	0.000	0.000
45	A	44	LYS	1	0.887	0.939	26.727	0.006	0.006	0.000	0.000	0.000
46	A	45	ASP	-1	-0.729	-0.866	23.317	0.024	0.024	0.000	0.000	0.000
47	A	46	ARG	1	0.745	0.832	20.658	0.097	0.097	0.000	0.000	0.000
48	A	47	ILE	0	-0.047	-0.024	24.029	0.004	0.004	0.000	0.000	0.000
49	A	48	GLY	0	0.035	0.006	27.105	0.005	0.005	0.000	0.000	0.000
50	A	49	VAL	0	0.027	0.005	20.414	0.009	0.009	0.000	0.000	0.000
51	A	50	ALA	0	0.004	0.017	23.420	0.009	0.009	0.000	0.000	0.000
52	A	51	MET	0	-0.042	-0.013	24.342	0.004	0.004	0.000	0.000	0.000
53	A	52	ILE	0	0.000	0.012	24.427	0.005	0.005	0.000	0.000	0.000
54	A	53	ASP	-1	-0.831	-0.917	20.517	0.107	0.107	0.000	0.000	0.000
55	A	54	ALA	0	0.001	-0.002	23.238	0.009	0.009	0.000	0.000	0.000
56	A	55	ALA	0	0.034	0.022	25.969	0.003	0.003	0.000	0.000	0.000
57	A	56	GLU	-1	-0.832	-0.895	22.305	0.160	0.160	0.000	0.000	0.000
58	A	57	LYS	1	0.820	0.925	20.506	-0.125	-0.125	0.000	0.000	0.000
59	A	58	ALA	0	-0.041	-0.019	25.152	0.000	0.000	0.000	0.000	0.000
60	A	59	GLY	0	-0.008	0.010	28.140	-0.003	-0.003	0.000	0.000	0.000
61	A	60	LEU	0	-0.044	-0.024	29.662	-0.001	-0.001	0.000	0.000	0.000
62	A	61	ILE	0	-0.055	-0.010	27.527	-0.004	-0.004	0.000	0.000	0.000
63	A	62	LYS	1	0.930	0.968	28.186	-0.092	-0.092	0.000	0.000	0.000
64	A	63	PRO	0	0.011	-0.023	27.105	-0.002	-0.002	0.000	0.000	0.000
65	A	64	ASP	-1	-0.880	-0.927	28.723	0.116	0.116	0.000	0.000	0.000
66	A	65	THR	0	0.000	0.014	30.990	-0.008	-0.008	0.000	0.000	0.000
67	A	66	ILE	0	-0.071	-0.027	31.988	0.006	0.006	0.000	0.000	0.000
68	A	67	ILE	0	0.029	0.021	29.307	-0.007	-0.007	0.000	0.000	0.000
69	A	68	LEU	0	-0.042	-0.022	32.880	-0.001	-0.001	0.000	0.000	0.000
70	A	69	GLU	-1	-0.833	-0.946	33.951	0.035	0.035	0.000	0.000	0.000
71	A	70	PRO	0	-0.035	0.008	36.424	0.000	0.000	0.000	0.000	0.000
72	A	71	THR	0	-0.017	-0.017	35.889	-0.004	-0.004	0.000	0.000	0.000
73	A	72	SER	0	0.030	0.003	38.045	0.000	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.006	-0.010	36.619	-0.001	-0.001	0.000	0.000	0.000
75	A	74	ASN	0	0.028	0.008	31.294	0.008	0.008	0.000	0.000	0.000
76	A	75	THR	0	0.020	0.013	31.094	0.000	0.000	0.000	0.000	0.000
77	A	76	GLY	0	0.043	0.034	31.133	0.005	0.005	0.000	0.000	0.000
78	A	77	ILE	0	0.014	0.003	28.972	0.007	0.007	0.000	0.000	0.000
79	A	78	ALA	0	0.000	0.025	27.074	0.008	0.008	0.000	0.000	0.000
80	A	79	LEU	0	0.013	-0.004	26.755	0.010	0.010	0.000	0.000	0.000
81	A	80	ALA	0	0.004	0.016	28.382	0.011	0.011	0.000	0.000	0.000
82	A	81	MET	0	-0.031	-0.004	22.987	0.018	0.018	0.000	0.000	0.000
83	A	82	VAL	0	0.019	-0.007	22.902	0.016	0.016	0.000	0.000	0.000
84	A	83	SER	0	-0.037	-0.025	24.211	0.017	0.017	0.000	0.000	0.000
85	A	84	ALA	0	0.006	0.015	26.256	0.013	0.013	0.000	0.000	0.000
86	A	85	ALA	0	-0.075	-0.039	20.739	0.016	0.016	0.000	0.000	0.000
87	A	86	ARG	1	0.773	0.864	19.252	-0.123	-0.123	0.000	0.000	0.000
88	A	87	GLY	0	-0.011	0.020	23.251	0.010	0.010	0.000	0.000	0.000
89	A	88	TYR	0	-0.061	-0.062	24.501	-0.004	-0.004	0.000	0.000	0.000
90	A	89	LYS	1	0.868	0.921	28.971	-0.084	-0.084	0.000	0.000	0.000
91	A	90	CYS	0	0.003	0.002	31.128	-0.004	-0.004	0.000	0.000	0.000
92	A	91	VAL	0	-0.015	-0.010	33.162	-0.002	-0.002	0.000	0.000	0.000
93	A	92	LEU	0	0.032	0.013	33.575	-0.003	-0.003	0.000	0.000	0.000
94	A	93	THR	0	-0.041	-0.017	37.593	-0.001	-0.001	0.000	0.000	0.000
95	A	94	MET	0	0.009	0.002	37.654	-0.002	-0.002	0.000	0.000	0.000
96	A	95	PRO	0	-0.019	0.023	42.196	0.001	0.001	0.000	0.000	0.000
97	A	96	ASP	-1	-0.947	-0.980	44.314	0.021	0.021	0.000	0.000	0.000
98	A	97	THR	0	0.027	0.010	46.231	0.000	0.000	0.000	0.000	0.000
99	A	98	MET	0	-0.067	-0.008	38.598	-0.002	-0.002	0.000	0.000	0.000
100	A	99	SER	0	0.077	0.040	40.079	0.003	0.003	0.000	0.000	0.000
101	A	100	ILE	0	0.022	0.005	41.239	0.003	0.003	0.000	0.000	0.000
102	A	101	GLU	-1	-0.850	-0.945	38.404	0.018	0.018	0.000	0.000	0.000
103	A	102	ARG	1	0.807	0.891	34.841	-0.005	-0.005	0.000	0.000	0.000
104	A	103	ARG	1	0.887	0.937	36.626	-0.021	-0.021	0.000	0.000	0.000
105	A	104	MET	0	-0.024	-0.008	37.746	0.005	0.005	0.000	0.000	0.000
106	A	105	LEU	0	0.025	0.022	30.676	0.006	0.006	0.000	0.000	0.000
107	A	106	LEU	0	0.000	-0.001	32.808	0.006	0.006	0.000	0.000	0.000
108	A	107	ARG	1	0.941	0.958	33.539	-0.039	-0.039	0.000	0.000	0.000
109	A	108	ALA	0	-0.037	-0.004	32.352	0.006	0.006	0.000	0.000	0.000
110	A	109	TYR	0	-0.024	-0.014	25.904	0.003	0.003	0.000	0.000	0.000
111	A	110	GLY	0	0.010	0.017	30.132	0.009	0.009	0.000	0.000	0.000
112	A	111	ALA	0	-0.043	-0.009	32.772	0.001	0.001	0.000	0.000	0.000
113	A	112	GLU	-1	-0.878	-0.924	34.269	0.063	0.063	0.000	0.000	0.000
114	A	113	LEU	0	-0.054	-0.036	36.837	-0.003	-0.003	0.000	0.000	0.000
115	A	114	VAL	0	0.006	0.001	40.107	-0.001	-0.001	0.000	0.000	0.000
116	A	115	LEU	0	-0.032	-0.025	42.481	-0.002	-0.002	0.000	0.000	0.000
117	A	116	THR	0	-0.044	-0.031	45.116	-0.001	-0.001	0.000	0.000	0.000
118	A	117	PRO	0	0.126	0.080	47.668	-0.001	-0.001	0.000	0.000	0.000
119	A	118	GLY	0	-0.104	-0.134	47.497	-0.001	-0.001	0.000	0.000	0.000
120	A	119	ALA	0	0.073	0.012	48.155	0.000	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.845	-0.927	44.988	0.007	0.007	0.000	0.000	0.000
122	A	121	GLY	0	-0.030	-0.018	42.239	0.002	0.002	0.000	0.000	0.000
123	A	122	MET	0	-0.037	0.082	43.009	0.000	0.000	0.000	0.000	0.000
124	A	123	ALA	0	0.094	0.023	45.099	0.002	0.002	0.000	0.000	0.000
125	A	124	GLY	0	-0.003	-0.021	47.517	0.002	0.002	0.000	0.000	0.000
126	A	125	ALA	0	0.014	0.010	42.472	0.002	0.002	0.000	0.000	0.000
127	A	126	ILE	0	0.044	0.009	42.131	0.003	0.003	0.000	0.000	0.000
128	A	127	ALA	0	-0.001	0.009	43.835	0.002	0.002	0.000	0.000	0.000
129	A	128	LYS	1	0.931	0.970	44.799	-0.036	-0.036	0.000	0.000	0.000
130	A	129	ALA	0	-0.008	-0.002	40.555	0.003	0.003	0.000	0.000	0.000
131	A	130	GLU	-1	-0.851	-0.933	42.489	0.037	0.037	0.000	0.000	0.000
132	A	131	GLU	-1	-0.911	-0.951	44.062	0.033	0.033	0.000	0.000	0.000
133	A	132	LEU	0	-0.043	-0.040	42.320	0.001	0.001	0.000	0.000	0.000
134	A	133	ALA	0	0.014	0.004	40.974	0.003	0.003	0.000	0.000	0.000
135	A	134	LYS	1	0.837	0.922	42.185	-0.030	-0.030	0.000	0.000	0.000
136	A	135	THR	0	-0.109	-0.050	44.785	0.000	0.000	0.000	0.000	0.000
137	A	136	ASP	-1	-0.868	-0.941	40.605	0.074	0.074	0.000	0.000	0.000
138	A	137	ASP	-1	-0.917	-0.941	40.168	0.072	0.072	0.000	0.000	0.000
139	A	138	ARG	1	0.856	0.920	34.841	-0.091	-0.091	0.000	0.000	0.000
140	A	139	TYR	0	-0.085	-0.035	35.633	0.004	0.004	0.000	0.000	0.000
141	A	140	PHE	0	0.041	0.012	30.886	-0.002	-0.002	0.000	0.000	0.000
142	A	141	ILE	0	-0.018	-0.016	34.318	0.001	0.001	0.000	0.000	0.000
143	A	142	PRO	0	-0.067	-0.026	30.531	-0.002	-0.002	0.000	0.000	0.000
144	A	143	GLN	0	0.042	0.021	32.510	-0.007	-0.007	0.000	0.000	0.000
145	A	144	GLN	0	-0.069	-0.056	29.595	0.003	0.003	0.000	0.000	0.000
146	A	145	PHE	0	0.016	0.004	26.400	0.002	0.002	0.000	0.000	0.000
147	A	146	GLU	-1	-0.821	-0.886	28.758	0.001	0.001	0.000	0.000	0.000
148	A	147	ASN	0	0.005	-0.012	31.853	-0.003	-0.003	0.000	0.000	0.000
149	A	148	PRO	0	0.043	0.010	34.041	-0.004	-0.004	0.000	0.000	0.000
150	A	149	ALA	0	-0.009	0.015	35.577	-0.003	-0.003	0.000	0.000	0.000
151	A	150	ASN	0	-0.055	-0.023	30.259	-0.009	-0.009	0.000	0.000	0.000
152	A	151	PRO	0	0.026	0.029	28.191	0.002	0.002	0.000	0.000	0.000
153	A	152	ALA	0	0.022	0.001	29.142	0.004	0.004	0.000	0.000	0.000
154	A	153	VAL	0	0.045	0.006	23.226	-0.010	-0.010	0.000	0.000	0.000
155	A	154	HIS	0	0.001	-0.014	23.639	-0.008	-0.008	0.000	0.000	0.000
156	A	155	ALA	0	-0.024	-0.001	24.407	-0.013	-0.013	0.000	0.000	0.000
157	A	156	VAL	0	0.054	0.029	22.544	-0.012	-0.012	0.000	0.000	0.000
158	A	157	THR	0	-0.012	0.003	18.866	-0.017	-0.017	0.000	0.000	0.000
159	A	158	THR	0	-0.039	-0.026	21.202	-0.019	-0.019	0.000	0.000	0.000
160	A	159	ALA	0	0.013	0.000	23.569	-0.012	-0.012	0.000	0.000	0.000
161	A	160	GLU	-1	-0.801	-0.876	20.040	-0.165	-0.165	0.000	0.000	0.000
162	A	161	GLU	-1	-0.792	-0.865	18.607	-0.169	-0.169	0.000	0.000	0.000
163	A	162	VAL	0	0.022	0.017	20.745	-0.013	-0.013	0.000	0.000	0.000
164	A	163	TRP	0	-0.006	0.008	22.851	-0.001	-0.001	0.000	0.000	0.000
165	A	164	ARG	1	0.972	0.979	16.010	0.279	0.279	0.000	0.000	0.000
166	A	165	ASP	-1	-0.894	-0.940	19.248	-0.269	-0.269	0.000	0.000	0.000
167	A	166	THR	0	-0.101	-0.059	21.481	0.008	0.008	0.000	0.000	0.000
168	A	167	ASP	-1	-0.883	-0.939	23.086	-0.212	-0.212	0.000	0.000	0.000
169	A	168	GLY	0	0.003	-0.008	23.999	0.009	0.009	0.000	0.000	0.000
170	A	169	LYS	1	0.789	0.886	26.096	0.201	0.201	0.000	0.000	0.000
171	A	170	VAL	0	-0.018	0.002	28.521	0.008	0.008	0.000	0.000	0.000
172	A	171	ASP	-1	-0.809	-0.893	30.248	-0.099	-0.099	0.000	0.000	0.000
173	A	172	ILE	0	-0.007	0.001	33.840	0.006	0.006	0.000	0.000	0.000
174	A	173	PHE	0	-0.018	-0.002	28.367	-0.005	-0.005	0.000	0.000	0.000
175	A	174	VAL	0	0.025	0.012	32.968	0.007	0.007	0.000	0.000	0.000
176	A	175	SER	0	0.007	-0.010	31.162	-0.001	-0.001	0.000	0.000	0.000
177	A	176	GLY	0	0.013	0.021	33.993	0.003	0.003	0.000	0.000	0.000
178	A	177	VAL	0	0.027	0.019	35.388	-0.001	-0.001	0.000	0.000	0.000
179	A	178	GLY	0	-0.043	-0.012	35.334	0.001	0.001	0.000	0.000	0.000
180	A	179	THR	0	0.011	-0.016	34.094	0.000	0.000	0.000	0.000	0.000
181	A	180	GLY	0	0.074	0.037	36.097	0.002	0.002	0.000	0.000	0.000
182	A	181	GLY	0	0.001	0.018	32.482	-0.004	-0.004	0.000	0.000	0.000
183	A	182	THR	0	0.002	-0.009	28.812	-0.002	-0.002	0.000	0.000	0.000
184	A	183	ILE	0	0.028	0.015	30.946	-0.006	-0.006	0.000	0.000	0.000
185	A	184	THR	0	-0.006	-0.014	33.377	-0.005	-0.005	0.000	0.000	0.000
186	A	185	GLY	0	0.043	0.019	30.380	-0.002	-0.002	0.000	0.000	0.000
187	A	186	VAL	0	-0.022	-0.023	27.445	-0.006	-0.006	0.000	0.000	0.000
188	A	187	ALA	0	0.011	0.013	29.669	-0.006	-0.006	0.000	0.000	0.000
189	A	188	GLN	0	-0.038	-0.026	31.537	-0.002	-0.002	0.000	0.000	0.000
190	A	189	VAL	0	-0.053	-0.024	25.620	-0.002	-0.002	0.000	0.000	0.000
191	A	190	ILE	0	0.001	-0.008	27.269	-0.006	-0.006	0.000	0.000	0.000
192	A	191	LYS	1	0.968	0.995	29.826	0.056	0.056	0.000	0.000	0.000
193	A	192	GLN	0	-0.047	-0.029	29.462	-0.007	-0.007	0.000	0.000	0.000
194	A	193	ARG	1	0.805	0.880	23.740	0.131	0.131	0.000	0.000	0.000
195	A	194	ARG	1	0.847	0.925	30.856	0.107	0.107	0.000	0.000	0.000
196	A	195	PRO	0	0.004	0.014	32.968	0.004	0.004	0.000	0.000	0.000
197	A	196	SER	0	-0.026	-0.020	36.110	0.003	0.003	0.000	0.000	0.000
198	A	197	ALA	0	-0.032	-0.006	33.461	0.002	0.002	0.000	0.000	0.000
199	A	198	GLN	0	-0.022	-0.001	35.534	0.003	0.003	0.000	0.000	0.000
200	A	199	PHE	0	-0.028	-0.031	31.579	-0.005	-0.005	0.000	0.000	0.000
201	A	200	VAL	0	0.041	0.021	36.413	0.005	0.005	0.000	0.000	0.000
202	A	201	ALA	0	0.001	0.001	36.889	-0.002	-0.002	0.000	0.000	0.000
203	A	202	VAL	0	0.006	0.001	37.857	0.001	0.001	0.000	0.000	0.000
204	A	203	GLU	-1	-0.806	-0.885	39.493	-0.017	-0.017	0.000	0.000	0.000
205	A	204	PRO	0	-0.028	0.007	41.072	-0.001	-0.001	0.000	0.000	0.000
206	A	205	ALA	0	0.028	0.005	43.561	0.002	0.002	0.000	0.000	0.000
207	A	206	ALA	0	0.040	0.001	47.141	0.000	0.000	0.000	0.000	0.000
208	A	207	SER	0	0.026	0.009	49.614	-0.001	-0.001	0.000	0.000	0.000
209	A	208	PRO	0	-0.015	0.007	49.880	-0.002	-0.002	0.000	0.000	0.000
210	A	209	VAL	0	0.019	-0.015	50.329	0.001	0.001	0.000	0.000	0.000
211	A	210	LEU	0	-0.044	0.042	48.920	-0.001	-0.001	0.000	0.000	0.000
212	A	211	SER	0	-0.008	-0.026	52.595	0.000	0.000	0.000	0.000	0.000
213	A	212	GLY	0	0.041	-0.022	54.037	0.001	0.001	0.000	0.000	0.000
214	A	213	GLY	0	0.078	0.032	49.887	0.000	0.000	0.000	0.000	0.000
215	A	214	GLN	0	0.075	0.070	45.924	0.001	0.001	0.000	0.000	0.000
216	A	215	LYS	1	0.847	0.916	48.772	0.020	0.020	0.000	0.000	0.000
217	A	216	GLY	0	-0.017	-0.026	51.630	-0.001	-0.001	0.000	0.000	0.000
218	A	217	PRO	0	0.002	0.019	48.511	0.001	0.001	0.000	0.000	0.000
219	A	218	HIS	1	0.754	0.852	47.034	0.022	0.022	0.000	0.000	0.000
220	A	219	PRO	0	0.054	0.033	46.906	-0.001	-0.001	0.000	0.000	0.000
221	A	220	ILE	0	0.015	0.008	43.251	0.001	0.001	0.000	0.000	0.000
222	A	221	GLN	0	-0.008	-0.005	44.854	0.001	0.001	0.000	0.000	0.000
223	A	222	GLY	0	0.024	0.014	42.270	-0.001	-0.001	0.000	0.000	0.000
224	A	223	ILE	0	-0.033	-0.022	40.816	0.001	0.001	0.000	0.000	0.000
225	A	224	GLY	0	0.016	-0.006	42.336	0.000	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.017	0.020	44.233	0.000	0.000	0.000	0.000	0.000
227	A	226	GLY	0	-0.011	-0.009	46.762	-0.001	-0.001	0.000	0.000	0.000
228	A	227	PHE	0	-0.006	-0.020	49.874	-0.001	-0.001	0.000	0.000	0.000
229	A	228	VAL	0	-0.012	0.005	50.457	-0.001	-0.001	0.000	0.000	0.000
230	A	229	PRO	0	-0.013	0.015	45.710	0.001	0.001	0.000	0.000	0.000
231	A	230	PRO	0	0.038	0.018	43.261	-0.002	-0.002	0.000	0.000	0.000
232	A	231	VAL	0	-0.021	-0.016	44.768	-0.001	-0.001	0.000	0.000	0.000
233	A	232	LEU	0	-0.047	-0.021	39.496	0.000	0.000	0.000	0.000	0.000
234	A	233	ASP	-1	-0.875	-0.928	39.916	-0.023	-0.023	0.000	0.000	0.000
235	A	234	LEU	0	-0.029	-0.035	38.695	-0.002	-0.002	0.000	0.000	0.000
236	A	235	ALA	0	0.039	0.022	40.358	-0.003	-0.003	0.000	0.000	0.000
237	A	236	LEU	0	-0.087	-0.046	35.293	-0.002	-0.002	0.000	0.000	0.000
238	A	237	VAL	0	-0.041	-0.013	37.515	-0.005	-0.005	0.000	0.000	0.000
239	A	238	ASP	-1	-0.850	-0.914	39.060	-0.052	-0.052	0.000	0.000	0.000
240	A	239	GLU	-1	-0.844	-0.899	41.136	-0.040	-0.040	0.000	0.000	0.000
241	A	240	VAL	0	-0.004	-0.001	41.246	-0.001	-0.001	0.000	0.000	0.000
242	A	241	ILE	0	0.027	0.018	41.671	0.001	0.001	0.000	0.000	0.000
243	A	242	THR	0	-0.011	-0.019	42.930	0.000	0.000	0.000	0.000	0.000
244	A	243	VAL	0	-0.021	-0.007	42.324	-0.001	-0.001	0.000	0.000	0.000
245	A	244	GLY	0	0.015	0.019	45.209	0.002	0.002	0.000	0.000	0.000
246	A	245	ASN	0	-0.032	-0.035	44.803	0.000	0.000	0.000	0.000	0.000
247	A	246	ASP	-1	-0.855	-0.924	45.564	-0.017	-0.017	0.000	0.000	0.000
248	A	247	ASH	0	-0.034	-0.022	45.886	-0.001	-0.001	0.000	0.000	0.000
249	A	248	ALA	0	-0.010	0.006	41.656	-0.002	-0.002	0.000	0.000	0.000
250	A	249	LEU	0	-0.030	-0.023	41.726	-0.002	-0.002	0.000	0.000	0.000
251	A	250	GLU	-1	-0.828	-0.909	42.891	-0.030	-0.030	0.000	0.000	0.000
252	A	251	LEU	0	0.030	0.027	39.951	-0.001	-0.001	0.000	0.000	0.000
253	A	252	ALA	0	-0.021	-0.002	38.385	-0.003	-0.003	0.000	0.000	0.000
254	A	253	ARG	1	0.831	0.899	38.727	0.022	0.022	0.000	0.000	0.000
255	A	254	ARG	1	0.762	0.846	40.459	0.043	0.043	0.000	0.000	0.000
256	A	255	MET	0	0.010	0.028	33.489	-0.005	-0.005	0.000	0.000	0.000
257	A	256	ALA	0	0.015	0.022	35.925	-0.004	-0.004	0.000	0.000	0.000
258	A	257	THR	0	-0.078	-0.047	36.902	-0.002	-0.002	0.000	0.000	0.000
259	A	258	GLU	-1	-0.816	-0.891	38.765	-0.049	-0.049	0.000	0.000	0.000
260	A	259	GLU	-1	-0.819	-0.905	33.552	-0.080	-0.080	0.000	0.000	0.000
261	A	260	GLY	0	-0.030	0.006	32.884	-0.006	-0.006	0.000	0.000	0.000
262	A	261	LEU	0	-0.037	-0.016	29.309	-0.001	-0.001	0.000	0.000	0.000
263	A	262	LEU	0	-0.001	-0.001	32.392	0.004	0.004	0.000	0.000	0.000
264	A	263	VAL	0	-0.011	-0.009	31.492	0.000	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.027	0.021	33.933	0.004	0.004	0.000	0.000	0.000
266	A	265	ILE	0	-0.018	-0.022	36.166	-0.004	-0.004	0.000	0.000	0.000
267	A	266	SER	0	0.009	0.003	35.735	-0.002	-0.002	0.000	0.000	0.000
268	A	267	SER	0	0.002	-0.018	33.394	-0.005	-0.005	0.000	0.000	0.000
269	A	268	GLY	0	0.007	0.021	35.401	-0.004	-0.004	0.000	0.000	0.000
270	A	269	ALA	0	-0.018	-0.025	38.740	-0.002	-0.002	0.000	0.000	0.000
271	A	270	ALA	0	0.010	0.006	35.393	-0.001	-0.001	0.000	0.000	0.000
272	A	271	VAL	0	0.051	0.010	35.374	-0.003	-0.003	0.000	0.000	0.000
273	A	272	TRP	0	-0.012	-0.019	37.781	-0.002	-0.002	0.000	0.000	0.000
274	A	273	ALA	0	0.010	-0.001	39.389	0.000	0.000	0.000	0.000	0.000
275	A	274	ALA	0	0.015	0.005	36.585	-0.001	-0.001	0.000	0.000	0.000
276	A	275	ARG	1	0.894	0.960	38.557	0.042	0.042	0.000	0.000	0.000
277	A	276	GLU	-1	-0.896	-0.953	40.886	-0.044	-0.044	0.000	0.000	0.000
278	A	277	LEU	0	0.017	0.004	38.913	-0.001	-0.001	0.000	0.000	0.000
279	A	278	ALA	0	-0.013	-0.008	39.105	-0.001	-0.001	0.000	0.000	0.000
280	A	279	HIS	0	-0.059	-0.029	40.828	-0.001	-0.001	0.000	0.000	0.000
281	A	280	ARG	1	0.729	0.872	44.075	0.048	0.048	0.000	0.000	0.000
282	A	281	PRO	0	0.024	0.003	44.514	-0.003	-0.003	0.000	0.000	0.000
283	A	282	GLU	-1	-0.916	-0.958	44.626	-0.052	-0.052	0.000	0.000	0.000
284	A	283	ASN	0	-0.055	-0.049	40.433	-0.004	-0.004	0.000	0.000	0.000
285	A	284	ALA	0	0.013	0.011	40.210	-0.004	-0.004	0.000	0.000	0.000
286	A	285	GLY	0	-0.045	-0.036	38.459	-0.001	-0.001	0.000	0.000	0.000
287	A	286	LYS	1	0.859	0.960	36.294	0.065	0.065	0.000	0.000	0.000
288	A	287	LEU	0	-0.028	-0.012	28.562	-0.001	-0.001	0.000	0.000	0.000
289	A	288	ILE	0	-0.001	-0.007	33.163	0.001	0.001	0.000	0.000	0.000
290	A	289	VAL	0	0.008	0.004	27.886	-0.003	-0.003	0.000	0.000	0.000
291	A	290	VAL	0	-0.013	-0.006	31.047	0.007	0.007	0.000	0.000	0.000
292	A	291	VAL	0	-0.015	-0.012	28.751	-0.005	-0.005	0.000	0.000	0.000
293	A	292	LEU	0	-0.016	-0.004	29.669	0.008	0.008	0.000	0.000	0.000
294	A	293	PRO	0	-0.032	-0.021	29.517	-0.001	-0.001	0.000	0.000	0.000
295	A	294	ASP	-1	-0.805	-0.909	29.926	-0.021	-0.021	0.000	0.000	0.000
296	A	295	PHE	0	0.077	0.039	30.446	-0.006	-0.006	0.000	0.000	0.000
297	A	296	GLY	0	-0.020	-0.006	32.168	0.001	0.001	0.000	0.000	0.000
298	A	297	GLU	-1	-0.855	-0.949	35.288	0.005	0.005	0.000	0.000	0.000
299	A	298	ARG	1	0.941	0.974	37.969	0.011	0.011	0.000	0.000	0.000
300	A	299	TYR	0	0.022	0.033	35.449	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)