FMO DATABASE

FMODB ID: M99MZ

Calculation Name: 3IC8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IC8

Chain ID: A

ChEMBL ID:

UniProt ID: Q887M8

Base Structure: X-ray

Registration Date: 2023-09-27

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3711899.917642
FMO2-HF: Nuclear repulsion	3605510.337796
FMO2-HF: Total energy	-106389.579846
FMO2-MP2: Total energy	-106701.844526

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-1.667	0.804	0.044	-1.099	-1.417	0.001

Interaction energy analysis for fragmet #1(A:2:SER)

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 : -0.031

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	A	4	LEU	0	0.018	0.010	3.679	-2.133	-0.771	-0.017	-0.734	-0.611	0.002
4	A	5	ILE	0	-0.005	0.002	5.153	0.378	0.378	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.004	0.012	7.795	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	7	HIS	0	-0.013	-0.005	9.671	0.090	0.090	0.000	0.000	0.000	0.000
7	A	8	HIS	0	0.025	-0.031	13.684	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.010	0.008	17.156	0.011	0.011	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.033	0.000	18.887	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.036	0.018	20.994	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.034	0.002	23.038	0.002	0.002	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.083	0.040	24.028	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.023	0.001	24.879	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.040	-0.022	19.754	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.802	-0.889	20.306	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.915	0.983	21.279	0.047	0.047	0.000	0.000	0.000	0.000
17	A	18	ALA	0	0.018	-0.021	16.557	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.847	0.924	16.975	0.034	0.034	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.018	0.022	18.297	0.002	0.002	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.075	-0.019	16.958	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.010	-0.016	12.235	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.001	0.006	15.648	0.010	0.010	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.033	-0.014	18.393	0.007	0.007	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.787	0.876	14.015	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.007	0.007	14.816	0.018	0.018	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.025	-0.005	10.335	0.015	0.015	0.000	0.000	0.000	0.000
27	A	28	ASN	0	-0.040	-0.029	9.443	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	29	TRP	0	-0.030	-0.023	9.062	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.855	0.917	7.442	-0.289	-0.289	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.045	0.034	10.007	-0.066	-0.066	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.012	0.012	11.000	0.035	0.035	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.002	-0.012	13.667	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.037	-0.013	16.506	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.023	0.016	18.624	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.046	0.018	22.208	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.002	0.003	25.016	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	MET	0	-0.056	0.023	24.980	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.040	0.006	24.505	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.916	0.906	20.062	0.040	0.040	0.000	0.000	0.000	0.000
40	A	41	PRO	0	0.043	0.018	19.826	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.744	-0.840	15.690	0.015	0.015	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.012	0.010	14.893	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.024	-0.012	15.804	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.019	0.018	15.557	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.031	0.020	10.348	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.002	-0.025	13.761	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.010	0.009	16.000	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.034	-0.046	19.015	0.009	0.009	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.051	0.038	18.134	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.887	0.924	19.127	0.037	0.037	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.947	0.999	20.803	0.061	0.061	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.052	0.007	17.168	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.021	-0.053	16.262	0.010	0.010	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.009	0.000	12.346	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.013	0.009	8.437	0.009	0.009	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.007	0.006	5.839	0.122	0.122	0.000	0.000	0.000	0.000
57	A	58	ILE	0	0.025	0.008	3.340	-0.367	-0.035	0.034	-0.102	-0.264	0.000
58	A	59	GLY	0	0.043	0.026	3.140	-0.528	0.022	0.027	-0.211	-0.366	-0.001
59	A	60	ALA	0	0.056	0.026	4.047	0.446	0.514	0.002	-0.034	-0.037	0.000
60	A	61	ASP	-1	-0.810	-0.879	6.834	-0.318	-0.318	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.023	-0.020	8.089	-0.105	-0.105	0.000	0.000	0.000	0.000
62	A	63	TYR	0	0.012	-0.006	8.599	0.049	0.049	0.000	0.000	0.000	0.000
63	A	64	CYS	0	-0.032	-0.011	12.819	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.804	-0.909	16.247	-0.065	-0.065	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.002	-0.024	17.442	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.029	0.013	18.430	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.008	0.006	15.642	0.006	0.006	0.000	0.000	0.000	0.000
68	A	69	MET	0	-0.005	0.008	13.073	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.002	-0.009	14.036	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.976	0.982	15.817	0.050	0.050	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.880	0.968	6.314	0.082	0.082	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.005	-0.011	10.777	0.030	0.030	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.798	-0.905	12.426	0.048	0.048	0.000	0.000	0.000	0.000
74	A	75	GLN	0	0.002	0.000	9.758	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.929	-0.958	6.050	1.002	1.002	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.893	0.963	10.032	0.005	0.005	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.039	0.025	12.727	-0.039	-0.039	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.059	0.005	16.141	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.048	-0.001	16.881	0.011	0.011	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.007	0.005	18.781	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.044	-0.014	16.257	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.054	-0.040	19.341	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.039	0.033	23.044	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.004	-0.013	24.621	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.013	-0.001	26.699	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.047	-0.031	28.413	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.826	-0.907	24.670	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.025	-0.016	26.890	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.010	-0.007	29.276	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.030	0.025	25.505	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.001	-0.002	25.561	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.018	0.001	26.788	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.017	0.002	30.257	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.022	0.000	25.859	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.029	0.025	27.921	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	TRP	0	-0.023	-0.007	28.699	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.011	-0.012	29.611	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.771	-0.834	25.628	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.056	-0.019	28.728	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.002	0.000	31.503	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.004	0.016	32.850	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.036	0.015	27.906	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.012	0.005	32.056	0.001	0.001	0.000	0.000	0.000	0.000
104	A	105	HIS	0	-0.061	-0.047	34.531	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.036	0.018	33.474	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	VAL	0	-0.010	-0.009	31.409	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.049	-0.022	34.664	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.025	-0.009	38.163	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.025	0.025	34.984	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.093	-0.021	31.989	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.022	-0.038	37.707	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	PRO	0	0.007	-0.014	41.425	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.874	-0.927	43.926	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.031	-0.016	40.119	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	MET	0	-0.077	-0.015	41.850	0.001	0.001	0.000	0.000	0.000	0.000
116	A	148	PRO	0	-0.035	-0.012	42.297	0.000	0.000	0.000	0.000	0.000	0.000
117	A	149	VAL	0	0.133	0.027	42.536	0.000	0.000	0.000	0.000	0.000	0.000
118	A	150	GLU	-1	-0.847	-0.890	44.155	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	151	GLN	0	0.000	-0.001	44.867	0.001	0.001	0.000	0.000	0.000	0.000
120	A	152	VAL	0	-0.012	-0.005	40.300	0.000	0.000	0.000	0.000	0.000	0.000
121	A	153	LYS	1	0.866	0.905	42.975	0.009	0.009	0.000	0.000	0.000	0.000
122	A	154	HIS	0	-0.044	-0.011	45.023	0.000	0.000	0.000	0.000	0.000	0.000
123	A	155	GLN	0	-0.026	-0.041	42.194	0.001	0.001	0.000	0.000	0.000	0.000
124	A	156	TRP	0	-0.009	0.016	36.111	0.000	0.000	0.000	0.000	0.000	0.000
125	A	157	PRO	0	0.056	0.014	42.039	0.000	0.000	0.000	0.000	0.000	0.000
126	A	158	THR	0	-0.018	0.007	43.452	0.001	0.001	0.000	0.000	0.000	0.000
127	A	159	PHE	0	-0.018	-0.029	38.739	0.000	0.000	0.000	0.000	0.000	0.000
128	A	160	MET	0	0.018	0.033	36.525	0.000	0.000	0.000	0.000	0.000	0.000
129	A	161	SER	0	0.006	0.008	40.884	0.001	0.001	0.000	0.000	0.000	0.000
130	A	162	ARG	1	0.926	0.960	40.800	0.010	0.010	0.000	0.000	0.000	0.000
131	A	163	LEU	0	0.006	0.009	35.283	0.000	0.000	0.000	0.000	0.000	0.000
132	A	164	GLU	-1	-0.772	-0.907	39.164	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	165	SER	0	-0.047	-0.031	41.575	0.001	0.001	0.000	0.000	0.000	0.000
134	A	166	GLN	0	-0.046	-0.011	35.636	0.000	0.000	0.000	0.000	0.000	0.000
135	A	167	LEU	0	0.000	-0.010	35.214	0.000	0.000	0.000	0.000	0.000	0.000
136	A	168	SER	0	-0.058	0.007	39.184	0.001	0.001	0.000	0.000	0.000	0.000
137	A	169	HIS	0	-0.041	-0.033	40.983	0.001	0.001	0.000	0.000	0.000	0.000
138	A	170	GLY	0	-0.017	-0.004	39.502	0.000	0.000	0.000	0.000	0.000	0.000
139	A	171	GLY	0	-0.048	-0.007	36.530	0.000	0.000	0.000	0.000	0.000	0.000
140	A	172	ASP	-1	-0.907	-0.956	31.645	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	173	PHE	0	-0.038	-0.034	28.027	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	174	LEU	0	-0.024	-0.009	30.205	0.001	0.001	0.000	0.000	0.000	0.000
143	A	175	PHE	0	-0.019	-0.015	29.563	0.000	0.000	0.000	0.000	0.000	0.000
144	A	176	GLY	0	0.004	0.018	31.352	0.001	0.001	0.000	0.000	0.000	0.000
145	A	177	ALA	0	0.001	-0.007	26.996	0.000	0.000	0.000	0.000	0.000	0.000
146	A	178	PRO	0	-0.034	-0.008	24.778	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	179	SER	0	-0.003	-0.006	24.051	0.001	0.001	0.000	0.000	0.000	0.000
148	A	180	ILE	0	0.002	-0.016	20.344	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	181	ALA	0	0.013	-0.005	23.274	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	182	ASP	-1	-0.725	-0.860	26.369	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.027	0.000	22.737	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	184	SER	0	-0.105	-0.109	25.339	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	185	VAL	0	0.014	-0.002	26.682	0.000	0.000	0.000	0.000	0.000	0.000
154	A	186	ALA	0	0.011	0.006	27.475	0.001	0.001	0.000	0.000	0.000	0.000
155	A	187	HIS	0	-0.085	-0.034	25.222	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	188	THR	0	-0.030	-0.020	27.633	0.001	0.001	0.000	0.000	0.000	0.000
157	A	189	LEU	0	0.055	0.013	30.925	0.001	0.001	0.000	0.000	0.000	0.000
158	A	190	TRP	0	0.016	0.018	27.009	0.002	0.002	0.000	0.000	0.000	0.000
159	A	191	PHE	0	-0.015	-0.022	27.967	0.001	0.001	0.000	0.000	0.000	0.000
160	A	192	LEU	0	0.007	0.006	32.249	0.001	0.001	0.000	0.000	0.000	0.000
161	A	193	LYS	1	0.920	0.988	33.248	0.011	0.011	0.000	0.000	0.000	0.000
162	A	194	GLN	0	-0.059	-0.013	30.934	0.002	0.002	0.000	0.000	0.000	0.000
163	A	195	THR	0	0.007	0.024	34.776	0.001	0.001	0.000	0.000	0.000	0.000
164	A	196	PRO	0	-0.030	-0.021	38.448	0.000	0.000	0.000	0.000	0.000	0.000
165	A	197	VAL	0	0.024	0.003	41.695	0.000	0.000	0.000	0.000	0.000	0.000
166	A	198	THR	0	-0.020	-0.054	37.967	0.000	0.000	0.000	0.000	0.000	0.000
167	A	199	ALA	0	0.025	0.019	38.848	0.000	0.000	0.000	0.000	0.000	0.000
168	A	200	PRO	0	0.044	0.033	39.867	0.000	0.000	0.000	0.000	0.000	0.000
169	A	201	PHE	0	-0.020	0.002	39.859	0.000	0.000	0.000	0.000	0.000	0.000
170	A	202	VAL	0	-0.019	-0.031	36.052	0.000	0.000	0.000	0.000	0.000	0.000
171	A	203	ASP	-1	-0.865	-0.959	39.230	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	204	ASP	-1	-0.934	-0.948	41.366	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	205	TYR	0	-0.125	-0.055	41.055	0.000	0.000	0.000	0.000	0.000	0.000
174	A	206	PRO	0	0.017	0.000	40.901	0.000	0.000	0.000	0.000	0.000	0.000
175	A	207	SER	0	0.010	-0.004	39.895	0.000	0.000	0.000	0.000	0.000	0.000
176	A	208	VAL	0	-0.003	-0.008	36.380	0.000	0.000	0.000	0.000	0.000	0.000
177	A	209	SER	0	-0.011	0.000	35.892	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	210	VAL	0	0.012	0.016	35.787	0.000	0.000	0.000	0.000	0.000	0.000
179	A	211	TRP	0	-0.071	-0.028	30.353	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	212	LEU	0	-0.006	-0.013	30.718	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	213	ASP	-1	-0.890	-0.947	30.711	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	214	ARG	1	0.868	0.942	29.655	0.006	0.006	0.000	0.000	0.000	0.000
183	A	215	VAL	0	-0.057	-0.030	26.338	0.000	0.000	0.000	0.000	0.000	0.000
184	A	216	LEU	0	0.008	-0.013	25.904	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	217	GLY	0	-0.007	0.012	25.942	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	218	PHE	0	-0.060	-0.022	21.931	0.002	0.002	0.000	0.000	0.000	0.000
187	A	219	GLY	0	0.000	0.018	21.567	0.000	0.000	0.000	0.000	0.000	0.000
188	A	220	HIS	0	-0.022	-0.050	18.533	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	221	GLY	0	0.015	0.021	16.295	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	222	SER	0	-0.010	-0.010	14.141	0.006	0.006	0.000	0.000	0.000	0.000
191	A	223	LEU	0	-0.001	0.019	13.363	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	224	SER	0	0.004	-0.012	12.350	0.017	0.017	0.000	0.000	0.000	0.000
193	A	225	ASP	-1	-0.899	-0.933	12.636	0.035	0.035	0.000	0.000	0.000	0.000
194	A	226	LEU	0	-0.039	-0.023	8.139	0.039	0.039	0.000	0.000	0.000	0.000
195	A	227	SER	0	-0.004	0.006	12.353	-0.033	-0.033	0.000	0.000	0.000	0.000
196	A	228	SER	0	0.013	-0.059	12.500	0.023	0.023	0.000	0.000	0.000	0.000
197	A	229	ALA	0	0.022	0.006	13.117	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	230	ALA	0	0.011	0.005	10.837	0.009	0.009	0.000	0.000	0.000	0.000
199	A	231	ALA	0	0.016	0.007	8.460	0.113	0.113	0.000	0.000	0.000	0.000
200	A	232	ILE	0	-0.012	0.004	8.773	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	233	GLU	-1	-0.932	-0.963	10.533	0.143	0.143	0.000	0.000	0.000	0.000
202	A	234	ILE	0	-0.052	-0.018	4.180	-0.094	0.015	-0.001	-0.013	-0.095	0.000
203	A	235	ALA	0	-0.053	-0.038	6.330	-0.116	-0.116	0.000	0.000	0.000	0.000
204	A	236	SER	0	0.004	0.006	7.912	-0.072	-0.072	0.000	0.000	0.000	0.000
205	A	237	ASN	0	-0.034	-0.017	7.905	-0.102	-0.102	0.000	0.000	0.000	0.000
206	A	238	ALA	0	-0.068	-0.006	4.589	-0.150	-0.100	-0.001	-0.005	-0.044	0.000
207	A	239	THR	0	0.019	-0.008	6.356	0.097	0.097	0.000	0.000	0.000	0.000
208	A	240	PRO	0	-0.070	-0.025	7.302	-0.133	-0.133	0.000	0.000	0.000	0.000
209	A	241	ALA	0	-0.007	0.004	7.673	0.078	0.078	0.000	0.000	0.000	0.000
210	A	242	PRO	0	-0.039	-0.012	9.365	0.015	0.015	0.000	0.000	0.000	0.000
211	A	243	LEU	0	-0.028	-0.027	12.524	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	244	PRO	0	0.007	0.007	14.907	0.017	0.017	0.000	0.000	0.000	0.000
213	A	245	ASP	-1	-0.902	-0.944	16.617	0.007	0.007	0.000	0.000	0.000	0.000
214	A	246	GLU	-1	-0.856	-0.913	19.622	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	247	THR	0	-0.022	-0.007	21.845	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	248	PHE	0	-0.045	-0.041	24.961	0.002	0.002	0.000	0.000	0.000	0.000
217	A	249	ILE	0	-0.013	-0.002	26.705	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	250	ASP	-1	-0.792	-0.889	27.656	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	251	PRO	0	-0.004	-0.010	29.143	0.002	0.002	0.000	0.000	0.000	0.000
220	A	252	ASN	0	-0.014	-0.014	31.135	0.003	0.003	0.000	0.000	0.000	0.000
221	A	253	GLY	0	0.006	0.007	32.153	0.000	0.000	0.000	0.000	0.000	0.000
222	A	254	PHE	0	-0.060	-0.031	27.499	0.000	0.000	0.000	0.000	0.000	0.000
223	A	255	LYS	1	0.808	0.899	27.175	0.029	0.029	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.053	0.030	23.226	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	257	GLY	0	0.030	0.022	23.886	0.004	0.004	0.000	0.000	0.000	0.000
226	A	258	ASP	-1	-0.851	-0.921	25.397	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	259	LYS	1	0.861	0.918	25.136	0.036	0.036	0.000	0.000	0.000	0.000
228	A	260	VAL	0	-0.015	-0.002	24.402	0.004	0.004	0.000	0.000	0.000	0.000
229	A	261	ALA	0	-0.003	0.004	24.913	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	262	ILE	0	0.009	0.002	21.363	0.003	0.003	0.000	0.000	0.000	0.000
231	A	263	ALA	0	0.025	0.017	23.998	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	264	ALA	0	0.028	0.027	24.406	0.000	0.000	0.000	0.000	0.000	0.000
233	A	265	VAL	0	-0.036	-0.037	25.920	0.004	0.004	0.000	0.000	0.000	0.000
234	A	266	ASP	-1	-0.891	-0.932	28.466	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	267	TYR	0	-0.074	-0.053	24.883	0.001	0.001	0.000	0.000	0.000	0.000
236	A	268	GLY	0	-0.005	0.000	27.471	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	269	VAL	0	-0.008	-0.012	28.336	0.000	0.000	0.000	0.000	0.000	0.000
238	A	270	GLU	-1	-0.902	-0.944	23.719	-0.050	-0.050	0.000	0.000	0.000	0.000
239	A	271	ALA	0	-0.019	-0.003	23.973	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	272	VAL	0	-0.024	-0.010	19.148	0.000	0.000	0.000	0.000	0.000	0.000
241	A	273	GLU	-1	-0.788	-0.878	22.507	-0.037	-0.037	0.000	0.000	0.000	0.000
242	A	274	GLY	0	-0.021	-0.019	20.973	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	275	GLU	-1	-0.950	-0.973	20.875	-0.049	-0.049	0.000	0.000	0.000	0.000
244	A	276	LEU	0	-0.036	0.008	20.542	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	277	MET	0	0.039	-0.002	16.949	0.007	0.007	0.000	0.000	0.000	0.000
246	A	278	PHE	0	-0.002	-0.005	18.334	0.006	0.006	0.000	0.000	0.000	0.000
247	A	279	THR	0	-0.021	-0.012	20.345	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	280	GLY	0	0.067	0.025	21.514	0.005	0.005	0.000	0.000	0.000	0.000
249	A	281	ARG	1	0.827	0.893	22.529	0.016	0.016	0.000	0.000	0.000	0.000
250	A	282	GLU	-1	-0.915	-0.968	19.874	-0.038	-0.038	0.000	0.000	0.000	0.000
251	A	283	GLU	-1	-0.887	-0.932	14.885	-0.133	-0.133	0.000	0.000	0.000	0.000
252	A	284	LEU	0	-0.025	-0.009	19.532	0.010	0.010	0.000	0.000	0.000	0.000
253	A	285	ILE	0	-0.002	0.004	14.537	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	286	LEU	0	-0.015	0.010	17.016	0.015	0.015	0.000	0.000	0.000	0.000
255	A	287	ARG	1	1.007	1.014	16.203	0.056	0.056	0.000	0.000	0.000	0.000
256	A	288	ARG	1	0.841	0.919	15.627	0.114	0.114	0.000	0.000	0.000	0.000
257	A	289	GLU	-1	-0.942	-0.973	16.308	-0.059	-0.059	0.000	0.000	0.000	0.000
258	A	290	ASP	-1	-0.884	-0.954	15.861	-0.030	-0.030	0.000	0.000	0.000	0.000
259	A	291	ASN	0	-0.017	-0.015	17.462	0.005	0.005	0.000	0.000	0.000	0.000
260	A	292	ARG	1	0.834	0.897	16.389	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	293	ALA	0	0.020	0.005	12.153	0.016	0.016	0.000	0.000	0.000	0.000
262	A	294	GLY	0	0.049	0.057	12.480	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	295	VAL	0	-0.041	-0.022	13.563	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	296	VAL	0	0.008	0.005	10.721	-0.034	-0.034	0.000	0.000	0.000	0.000
265	A	297	HIS	0	0.043	0.022	11.507	0.044	0.044	0.000	0.000	0.000	0.000
266	A	298	VAL	0	-0.057	-0.041	12.039	-0.052	-0.052	0.000	0.000	0.000	0.000
267	A	299	HIS	1	0.750	0.854	11.228	0.280	0.280	0.000	0.000	0.000	0.000
268	A	300	PHE	0	0.038	0.009	15.547	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	301	PRO	0	0.046	0.040	18.822	0.005	0.005	0.000	0.000	0.000	0.000
270	A	302	ARG	1	0.864	0.916	21.132	0.045	0.045	0.000	0.000	0.000	0.000
271	A	303	LEU	0	-0.023	-0.019	24.534	0.003	0.003	0.000	0.000	0.000	0.000
272	A	304	GLY	0	0.067	0.039	24.742	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	305	PHE	0	-0.019	-0.001	21.476	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	306	ARG	1	0.938	0.976	25.859	0.037	0.037	0.000	0.000	0.000	0.000
275	A	307	VAL	0	-0.004	-0.006	25.454	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	308	GLU	-1	-0.920	-0.957	27.761	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	309	LYS	1	0.885	0.948	28.772	0.027	0.027	0.000	0.000	0.000	0.000
278	A	310	ARG	1	0.845	0.911	28.263	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)