FMO DATABASE

FMODB ID: 5J6YZ

Calculation Name: 3M3P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M3P

Chain ID: A

ChEMBL ID:

UniProt ID: Q1H479

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	249
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3318372.003057
FMO2-HF: Nuclear repulsion	3218584.689013
FMO2-HF: Total energy	-99787.314043
FMO2-MP2: Total energy	-100072.83981

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.
-0.158	1.068	0.003	-0.518	-0.711	0.002

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 : -0.036 / q_NPA : -0.039

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	LYS	1	0.859	0.923	3.821	1.399	2.625	0.003	-0.518	-0.711	0.002
4	A	5	PRO	0	0.003	0.014	6.112	0.622	0.622	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.031	0.022	8.263	-0.120	-0.120	0.000	0.000	0.000	0.000
6	A	7	MET	0	-0.012	0.005	11.625	0.102	0.102	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.005	-0.008	14.317	0.012	0.012	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.001	-0.003	17.252	0.017	0.017	0.000	0.000	0.000	0.000
9	A	10	GLN	0	-0.002	-0.016	20.567	0.011	0.011	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.012	-0.004	22.989	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.008	-0.022	26.468	0.006	0.006	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.041	-0.026	26.302	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	SER	0	0.030	0.014	26.882	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.826	-0.879	26.979	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.004	0.003	23.041	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.020	-0.018	18.470	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.033	0.022	20.882	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	HIS	0	0.005	-0.036	21.026	0.017	0.017	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.009	0.011	16.239	0.012	0.012	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.019	-0.012	16.567	0.011	0.011	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.848	-0.913	16.025	0.149	0.149	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.008	-0.009	15.319	0.036	0.036	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.027	-0.015	12.224	0.026	0.026	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.000	-0.003	11.799	0.128	0.128	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.039	-0.014	12.692	0.079	0.079	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.966	-0.985	11.159	0.094	0.094	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.109	-0.050	7.985	0.211	0.211	0.000	0.000	0.000	0.000
28	A	29	ILE	0	-0.027	-0.002	6.963	0.696	0.696	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.027	-0.008	4.853	-0.226	-0.226	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.020	-0.004	8.197	-0.303	-0.303	0.000	0.000	0.000	0.000
31	A	32	GLN	0	-0.027	-0.014	10.178	0.075	0.075	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.032	-0.010	13.166	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.020	0.002	16.984	0.007	0.007	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.784	0.839	19.407	0.011	0.011	0.000	0.000	0.000	0.000
35	A	36	MET	0	0.041	0.011	22.007	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.767	-0.843	25.571	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.811	0.908	23.461	0.010	0.010	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.045	-0.016	26.807	0.003	0.003	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.822	-0.899	21.098	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.034	-0.026	20.957	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.028	0.018	19.862	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.020	-0.002	15.640	0.021	0.021	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.016	-0.025	17.658	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.862	-0.921	13.977	-0.467	-0.467	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.088	0.041	14.691	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.903	0.950	11.979	0.685	0.685	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.934	-0.961	10.169	-0.914	-0.914	0.000	0.000	0.000	0.000
48	A	49	CYS	0	-0.168	-0.068	9.675	-0.145	-0.145	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.003	-0.026	8.510	0.077	0.077	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.050	0.005	10.500	0.109	0.109	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.015	0.005	13.982	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.016	0.007	16.859	0.024	0.024	0.000	0.000	0.000	0.000
53	A	54	MET	0	-0.051	-0.012	18.756	0.004	0.004	0.000	0.000	0.000	0.000
54	A	55	MET	0	0.011	0.018	21.632	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.059	0.022	24.137	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.015	-0.008	27.539	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.033	0.005	30.004	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.050	-0.019	30.957	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	SER	0	0.030	-0.003	33.649	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.030	0.000	32.568	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.098	-0.071	33.501	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.835	-0.895	35.010	-0.045	-0.045	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.972	-0.988	34.984	-0.062	-0.062	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.013	0.003	31.768	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.010	-0.015	30.709	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	67	TRP	0	0.035	0.006	26.487	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	MET	0	0.030	0.035	27.427	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.004	-0.013	28.893	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	70	THR	0	-0.016	-0.009	23.755	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.054	0.026	22.712	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.016	-0.011	24.367	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.038	-0.025	25.560	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.058	0.039	18.192	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.003	0.003	20.935	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.900	0.941	22.617	0.136	0.136	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.911	-0.947	20.155	-0.262	-0.262	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.037	-0.018	18.319	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	79	VAL	0	0.003	-0.013	19.304	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.032	-0.008	21.972	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.052	-0.030	16.806	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.872	0.940	17.033	0.261	0.261	0.000	0.000	0.000	0.000
82	A	83	VAL	0	0.007	0.017	13.920	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.011	0.009	14.789	0.065	0.065	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.037	0.005	17.235	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.022	0.003	18.737	0.019	0.019	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.009	-0.004	21.296	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	HIS	0	0.040	0.003	21.054	0.014	0.014	0.000	0.000	0.000	0.000
88	A	89	CYM	-1	-0.768	-0.842	26.138	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.021	0.028	28.623	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.038	0.006	25.450	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.013	-0.008	26.317	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	93	GLN	0	-0.014	-0.027	28.086	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.017	-0.007	27.021	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.011	0.007	24.125	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.000	0.004	26.988	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.856	0.926	30.488	0.081	0.081	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.041	-0.011	27.013	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	MET	0	-0.013	-0.003	26.971	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.028	-0.011	29.840	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.016	-0.002	32.993	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-1.001	-1.002	34.860	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.008	-0.011	33.885	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	THR	0	-0.002	0.010	37.181	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.828	-0.910	40.051	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.056	-0.031	40.583	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.057	-0.030	42.799	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	HIS	0	0.005	0.003	44.896	0.003	0.003	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.020	0.016	41.587	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.818	-0.884	38.426	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.008	0.005	38.618	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.000	-0.005	37.901	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	TRP	0	-0.068	-0.045	32.900	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.023	0.000	37.134	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.819	0.866	37.814	0.025	0.025	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.021	0.014	35.955	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	117	TRP	0	-0.051	-0.049	37.821	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.040	0.028	33.756	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.030	-0.005	35.303	0.007	0.007	0.000	0.000	0.000	0.000
119	A	120	HIS	0	-0.060	-0.031	35.741	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.004	-0.004	33.139	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.038	0.021	31.805	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.087	0.026	29.087	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.029	0.016	28.746	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.026	0.003	29.978	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.885	-0.922	24.173	-0.153	-0.153	0.000	0.000	0.000	0.000
126	A	127	TRP	0	-0.038	-0.027	20.723	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.001	-0.009	25.449	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.002	0.016	28.172	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.040	-0.053	28.777	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	TRP	0	-0.076	-0.046	32.567	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.888	-0.914	35.546	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.834	-0.878	35.957	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.014	0.001	31.472	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.848	-0.904	34.770	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.024	-0.017	32.121	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.036	0.014	31.869	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.793	-0.917	32.852	-0.050	-0.050	0.000	0.000	0.000	0.000
138	A	139	TRP	0	-0.017	-0.049	34.521	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	HIS	1	0.782	0.890	34.944	0.044	0.044	0.000	0.000	0.000	0.000
140	A	141	TYR	0	0.033	-0.025	36.871	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	GLN	0	-0.014	0.021	36.941	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.015	0.012	36.527	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.020	0.018	31.286	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.018	0.019	35.426	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.001	-0.012	33.652	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.002	0.022	30.307	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.014	-0.004	32.945	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.024	-0.012	31.674	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.041	-0.006	30.373	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.041	-0.020	30.694	0.010	0.010	0.000	0.000	0.000	0.000
151	A	152	HIS	0	-0.018	-0.026	31.516	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.012	-0.018	28.570	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.004	0.011	31.496	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.920	0.986	34.513	0.044	0.044	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.027	-0.021	37.763	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.987	-0.996	39.902	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	158	HIS	0	-0.011	-0.019	42.612	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	CYS	0	-0.023	0.020	38.142	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.024	0.020	38.850	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.030	-0.030	35.693	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	162	GLN	0	0.034	0.010	33.757	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	163	ALA	0	0.040	0.019	29.322	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.066	-0.043	27.807	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.021	0.010	25.680	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.004	0.003	25.914	0.009	0.009	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.861	-0.932	24.231	-0.232	-0.232	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.920	-0.955	23.099	-0.230	-0.230	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.058	-0.025	17.645	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	170	HIS	0	0.047	0.035	20.234	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.010	0.000	22.240	0.019	0.019	0.000	0.000	0.000	0.000
171	A	172	GLY	0	-0.007	0.010	24.249	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.020	-0.014	24.752	0.007	0.007	0.000	0.000	0.000	0.000
173	A	174	GLN	0	0.007	0.008	28.960	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	CYS	0	-0.006	0.035	30.778	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	HIS	1	0.742	0.806	28.320	0.035	0.035	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.006	-0.008	23.793	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.781	-0.873	23.409	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.062	-0.005	24.862	0.012	0.012	0.000	0.000	0.000	0.000
179	A	180	GLN	0	0.010	-0.029	22.904	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.017	0.000	28.014	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.018	-0.016	26.313	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	183	MET	0	0.057	0.051	25.879	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	VAL	0	0.014	0.019	30.444	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.851	0.922	33.550	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.887	-0.944	30.012	0.026	0.026	0.000	0.000	0.000	0.000
186	A	187	TRP	0	0.001	-0.008	28.275	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	CYS	0	-0.046	-0.028	34.782	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.073	-0.042	37.417	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ILE	0	-0.081	-0.033	33.308	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.052	-0.054	37.741	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.016	0.006	39.891	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.855	-0.937	42.727	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.726	-0.786	39.251	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.049	-0.008	40.054	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.862	0.910	43.978	0.012	0.012	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.078	-0.055	47.242	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.024	0.007	47.087	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.040	-0.037	48.144	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.991	-1.000	44.623	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.039	0.005	46.409	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.801	-0.896	47.695	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	203	PRO	0	-0.061	-0.049	49.669	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.073	-0.032	52.001	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	GLN	0	-0.010	-0.012	46.005	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	PRO	0	-0.035	-0.003	47.051	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.057	-0.015	41.910	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.070	0.045	42.725	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	209	GLN	0	-0.029	-0.007	41.221	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.014	-0.020	43.898	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.094	0.029	42.116	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.034	-0.023	42.319	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.862	-0.900	43.522	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	214	ILE	0	0.065	0.040	37.706	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.001	-0.005	37.996	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.907	0.974	39.881	0.006	0.006	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.890	-0.951	39.809	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.026	0.010	34.208	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.806	-0.924	33.612	0.020	0.020	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.007	-0.004	33.174	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.803	0.880	34.036	0.007	0.007	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.015	0.015	29.230	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	223	ALA	0	-0.014	0.006	29.371	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.051	-0.040	29.399	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.002	0.008	28.350	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	226	ASN	0	-0.039	-0.028	25.431	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	ARG	1	0.806	0.885	24.363	-0.021	-0.021	0.000	0.000	0.000	0.000
227	A	228	TRP	0	0.033	0.013	25.496	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.033	0.026	24.187	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.749	-0.840	20.961	0.018	0.018	0.000	0.000	0.000	0.000
230	A	231	HIS	0	-0.090	-0.026	20.814	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.003	0.004	21.882	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	233	TYR	0	-0.017	-0.020	18.084	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.025	0.011	17.053	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.688	0.816	17.297	0.169	0.169	0.000	0.000	0.000	0.000
235	A	236	TRP	0	0.024	-0.009	14.734	-0.038	-0.038	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.006	-0.003	12.470	-0.062	-0.062	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.872	0.946	13.131	0.088	0.088	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.010	-0.003	14.703	-0.046	-0.046	0.000	0.000	0.000	0.000
239	A	240	LEU	0	-0.049	-0.007	10.173	-0.048	-0.048	0.000	0.000	0.000	0.000
240	A	241	GLN	0	-0.053	-0.037	10.989	-0.139	-0.139	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.910	0.944	6.832	0.386	0.386	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.839	-0.905	5.790	-1.651	-1.651	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.009	0.006	7.016	-0.102	-0.102	0.000	0.000	0.000	0.000
244	A	245	HIS	0	-0.021	-0.006	5.100	0.032	0.032	0.000	0.000	0.000	0.000
245	A	246	HIS	0	0.023	0.002	8.865	0.128	0.128	0.000	0.000	0.000	0.000
246	A	247	HIS	0	-0.089	-0.051	10.800	0.058	0.058	0.000	0.000	0.000	0.000
247	A	248	HIS	0	0.033	0.028	10.191	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	249	HIS	0	0.044	0.017	6.405	0.041	0.041	0.000	0.000	0.000	0.000
249	A	250	HIS	1	0.964	0.984	10.828	-0.006	-0.006	0.000	0.000	0.000	0.000

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