FMO DATABASE

FMODB ID: 7M6QK

Calculation Name: 2OM5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OM5

Chain ID: A

ChEMBL ID:

UniProt ID: Q02246

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	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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5239979.959318
FMO2-HF: Nuclear repulsion	5094981.326893
FMO2-HF: Total energy	-144998.632425
FMO2-MP2: Total energy	-145419.257147

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:4:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-13.446	-7.932	6.539	-5.969	-6.084	-0.026

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.048

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	6	GLY	0	0.049	0.014	3.867	0.206	1.736	-0.018	-0.735	-0.777	0.001
4	A	7	PRO	0	-0.082	-0.045	7.072	0.413	0.413	0.000	0.000	0.000	0.000
5	A	8	VAL	0	0.039	0.026	9.442	0.045	0.045	0.000	0.000	0.000	0.000
6	A	9	PHE	0	-0.044	-0.049	11.606	0.117	0.117	0.000	0.000	0.000	0.000
7	A	10	GLU	-1	-0.843	-0.887	13.617	0.133	0.133	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.839	-0.908	16.268	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.038	0.014	18.686	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.043	0.045	21.260	0.021	0.021	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.011	-0.004	24.745	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.026	0.002	27.959	0.000	0.000	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.001	0.017	30.929	0.006	0.006	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.002	-0.003	33.594	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	PHE	0	0.082	0.033	35.878	0.003	0.003	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.040	0.022	37.837	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.978	-1.006	41.533	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.902	-0.957	43.306	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	22	SER	0	-0.046	-0.045	40.015	0.000	0.000	0.000	0.000	0.000	0.000
20	A	23	THR	0	-0.047	-0.030	41.166	0.003	0.003	0.000	0.000	0.000	0.000
21	A	24	GLU	-1	-0.843	-0.878	36.128	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.845	-0.917	38.089	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	26	GLN	0	-0.078	-0.064	31.313	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	27	VAL	0	-0.013	0.009	31.849	0.002	0.002	0.000	0.000	0.000	0.000
25	A	28	LEU	0	0.004	0.003	25.295	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.026	-0.015	26.137	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.028	0.009	22.938	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	31	CYS	0	-0.078	-0.034	18.721	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	32	ARG	1	0.837	0.903	14.483	0.021	0.021	0.000	0.000	0.000	0.000
30	A	33	ALA	0	0.027	0.002	11.982	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.841	0.926	9.179	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.018	-0.001	6.275	-0.187	-0.187	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.058	0.009	2.089	-3.044	-1.255	3.510	-2.980	-2.319	-0.004
34	A	37	PRO	0	0.075	0.011	2.516	-5.931	-3.845	3.048	-2.221	-2.913	-0.023
35	A	38	PRO	0	0.020	-0.005	4.703	-0.263	-0.263	-0.001	-0.008	0.009	0.000
36	A	39	ALA	0	-0.009	0.015	8.351	-0.127	-0.127	0.000	0.000	0.000	0.000
37	A	40	THR	0	-0.043	-0.019	10.625	0.147	0.147	0.000	0.000	0.000	0.000
38	A	41	TYR	0	0.049	0.016	13.393	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	42	ARG	1	0.837	0.889	16.805	0.356	0.356	0.000	0.000	0.000	0.000
40	A	43	TRP	0	0.039	-0.001	19.854	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.939	0.977	22.214	0.282	0.282	0.000	0.000	0.000	0.000
42	A	45	MET	0	0.046	0.019	25.750	0.007	0.007	0.000	0.000	0.000	0.000
43	A	46	ASN	0	-0.022	-0.020	29.465	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.014	0.017	28.741	0.004	0.004	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.032	-0.002	28.321	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.837	-0.895	22.050	-0.259	-0.259	0.000	0.000	0.000	0.000
47	A	50	MET	0	-0.016	-0.007	25.422	0.016	0.016	0.000	0.000	0.000	0.000
48	A	51	LYS	1	0.816	0.893	25.630	0.075	0.075	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.024	-0.016	23.676	0.006	0.006	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.803	-0.883	26.011	-0.071	-0.071	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.015	-0.006	26.852	0.004	0.004	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.019	-0.001	28.449	0.006	0.006	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.059	-0.024	29.716	0.001	0.001	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.811	0.871	31.760	0.059	0.059	0.000	0.000	0.000	0.000
55	A	58	HIS	0	-0.021	-0.001	29.602	0.002	0.002	0.000	0.000	0.000	0.000
56	A	59	GLN	0	0.029	0.005	26.607	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	LEU	0	0.015	0.012	19.757	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	61	VAL	0	-0.006	-0.006	22.968	0.012	0.012	0.000	0.000	0.000	0.000
59	A	62	GLY	0	-0.003	-0.004	18.625	0.005	0.005	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.029	0.007	17.872	0.001	0.001	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.005	-0.004	18.556	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.010	0.019	22.050	0.002	0.002	0.000	0.000	0.000	0.000
63	A	66	VAL	0	0.010	-0.004	25.035	0.007	0.007	0.000	0.000	0.000	0.000
64	A	67	ILE	0	-0.021	-0.006	28.347	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	68	MET	0	0.031	0.030	31.796	0.005	0.005	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.026	-0.026	34.724	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	70	PRO	0	-0.009	0.022	34.963	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	71	THR	0	0.018	0.001	37.305	0.005	0.005	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.960	0.992	39.426	0.047	0.047	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.073	-0.049	40.943	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.041	-0.020	38.317	0.000	0.000	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.708	-0.814	34.667	-0.069	-0.069	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.006	0.014	34.920	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	77	GLY	0	-0.023	-0.016	34.456	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.027	-0.006	29.685	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	TYR	0	-0.004	-0.022	27.238	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	80	GLN	0	-0.046	-0.031	22.568	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.012	-0.001	17.883	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.032	0.020	13.403	0.040	0.040	0.000	0.000	0.000	0.000
80	A	84	SER	0	0.002	-0.011	11.865	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	85	ASN	0	0.004	-0.005	5.085	0.220	0.220	0.000	0.000	0.000	0.000
82	A	86	PRO	0	-0.006	-0.021	5.976	0.001	0.001	0.000	0.000	0.000	0.000
83	A	87	VAL	0	0.008	0.037	4.019	0.141	0.250	0.000	-0.025	-0.084	0.000
84	A	88	GLY	0	0.019	0.002	6.899	0.244	0.244	0.000	0.000	0.000	0.000
85	A	89	THR	0	-0.080	-0.042	10.423	0.053	0.053	0.000	0.000	0.000	0.000
86	A	90	VAL	0	0.004	0.010	13.295	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.009	-0.010	15.593	0.042	0.042	0.000	0.000	0.000	0.000
88	A	92	SER	0	-0.015	-0.013	19.195	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	93	ARG	1	0.891	0.931	20.614	0.144	0.144	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.833	-0.878	24.054	-0.189	-0.189	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.029	-0.007	26.891	0.008	0.008	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.013	-0.016	28.977	0.000	0.000	0.000	0.000	0.000	0.000
93	A	97	LEU	0	0.012	0.031	32.556	0.006	0.006	0.000	0.000	0.000	0.000
94	A	98	ARG	1	0.840	0.906	34.092	0.076	0.076	0.000	0.000	0.000	0.000
95	A	99	PHE	0	0.069	0.029	37.319	0.001	0.001	0.000	0.000	0.000	0.000
96	A	100	GLY	0	-0.008	-0.005	40.490	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	101	PHE	0	0.027	0.018	42.775	0.002	0.002	0.000	0.000	0.000	0.000
98	A	102	LEU	0	0.008	-0.008	46.391	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	GLN	0	0.006	0.019	49.568	0.004	0.004	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.833	-0.914	52.831	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	105	PHE	0	-0.028	-0.022	56.426	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	106	SER	0	-0.010	0.002	59.316	0.000	0.000	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.855	0.905	59.743	0.019	0.019	0.000	0.000	0.000	0.000
104	A	108	GLU	-1	-0.887	-0.929	64.459	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.867	-0.939	66.526	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	110	ARG	1	0.797	0.891	62.371	0.022	0.022	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.882	-0.940	67.671	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	112	PRO	0	-0.037	-0.017	70.688	0.000	0.000	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.015	-0.003	69.967	0.000	0.000	0.000	0.000	0.000	0.000
110	A	114	LYS	1	0.948	0.969	73.299	0.017	0.017	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.008	0.004	75.748	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	116	HIS	0	-0.020	0.006	77.817	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.799	-0.881	79.244	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	118	GLY	0	0.022	0.013	79.934	0.000	0.000	0.000	0.000	0.000	0.000
115	A	119	TRP	0	-0.068	-0.057	77.088	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.021	0.025	73.641	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.029	-0.023	71.894	0.000	0.000	0.000	0.000	0.000	0.000
118	A	122	MET	0	-0.020	-0.008	65.458	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	123	LEU	0	0.012	0.011	67.287	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	PRO	0	-0.003	0.001	64.178	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	125	CYS	0	-0.016	0.006	59.528	0.001	0.001	0.000	0.000	0.000	0.000
122	A	126	ASN	0	-0.005	-0.012	59.690	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	PRO	0	0.039	0.022	55.429	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.012	0.026	54.708	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.003	-0.004	50.982	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	130	HIS	0	-0.051	-0.049	48.882	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	TYR	0	-0.028	0.005	40.530	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	132	PRO	0	0.066	0.035	43.045	0.000	0.000	0.000	0.000	0.000	0.000
129	A	133	GLY	0	0.008	-0.007	44.957	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	LEU	0	-0.027	-0.002	48.112	0.001	0.001	0.000	0.000	0.000	0.000
131	A	135	SER	0	-0.004	0.010	50.941	0.000	0.000	0.000	0.000	0.000	0.000
132	A	136	TYR	0	0.030	0.017	53.337	0.002	0.002	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.840	0.924	54.745	0.025	0.025	0.000	0.000	0.000	0.000
134	A	138	TRP	0	0.025	-0.007	60.323	0.000	0.000	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.025	0.014	62.550	0.001	0.001	0.000	0.000	0.000	0.000
136	A	140	LEU	0	0.025	0.010	66.116	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	141	ASN	0	0.012	-0.006	69.947	0.000	0.000	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.928	-0.951	69.288	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	143	PHE	0	-0.028	-0.016	60.352	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	144	PRO	0	-0.013	0.007	63.263	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	ASN	0	0.029	-0.007	65.016	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	PHE	0	-0.002	-0.013	60.473	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	147	ILE	0	-0.020	-0.003	65.907	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	PRO	0	-0.023	0.002	65.180	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	149	THR	0	-0.018	-0.022	62.777	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	150	ASP	-1	-0.802	-0.891	65.348	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.008	0.013	67.708	0.000	0.000	0.000	0.000	0.000	0.000
148	A	152	ARG	1	0.831	0.901	68.905	0.016	0.016	0.000	0.000	0.000	0.000
149	A	153	HIS	1	0.807	0.876	68.083	0.018	0.018	0.000	0.000	0.000	0.000
150	A	154	PHE	0	0.041	0.013	59.697	0.000	0.000	0.000	0.000	0.000	0.000
151	A	155	VAL	0	0.022	0.013	59.782	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	SER	0	-0.053	-0.027	58.542	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	GLN	0	-0.009	-0.037	54.051	0.000	0.000	0.000	0.000	0.000	0.000
154	A	158	THR	0	-0.036	-0.022	53.601	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	159	THR	0	-0.028	-0.034	54.670	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	GLY	0	0.069	0.020	57.393	0.001	0.001	0.000	0.000	0.000	0.000
157	A	161	ASN	0	-0.010	-0.007	58.605	0.002	0.002	0.000	0.000	0.000	0.000
158	A	162	LEU	0	0.007	0.027	62.191	0.000	0.000	0.000	0.000	0.000	0.000
159	A	163	TYR	0	-0.037	-0.023	62.098	0.000	0.000	0.000	0.000	0.000	0.000
160	A	164	ILE	0	0.029	0.001	67.243	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.007	0.002	70.647	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	ARG	1	0.847	0.908	72.073	0.017	0.017	0.000	0.000	0.000	0.000
163	A	167	THR	0	0.005	-0.012	75.127	0.000	0.000	0.000	0.000	0.000	0.000
164	A	168	ASN	0	-0.063	-0.040	76.537	0.000	0.000	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.075	0.035	78.981	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.028	-0.020	76.853	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.827	-0.883	74.173	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	172	LEU	0	0.005	0.017	75.425	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.038	0.026	75.330	0.001	0.001	0.000	0.000	0.000	0.000
170	A	174	ASN	0	-0.022	-0.020	72.595	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.022	-0.037	68.482	0.000	0.000	0.000	0.000	0.000	0.000
172	A	176	SER	0	-0.021	-0.009	64.599	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	LEU	0	0.004	0.000	57.929	0.000	0.000	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.003	-0.005	55.195	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.017	-0.003	51.705	0.002	0.002	0.000	0.000	0.000	0.000
176	A	181	SER	0	0.046	0.030	47.463	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	182	HIS	0	0.025	0.002	46.681	0.003	0.003	0.000	0.000	0.000	0.000
178	A	183	MET	0	-0.012	0.006	40.730	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.902	-0.951	37.814	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	185	PHE	0	-0.013	-0.004	37.064	0.003	0.003	0.000	0.000	0.000	0.000
181	A	186	SER	0	-0.020	-0.014	42.548	0.002	0.002	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.024	-0.008	45.843	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.822	0.898	48.841	0.026	0.026	0.000	0.000	0.000	0.000
184	A	189	SER	0	-0.004	-0.021	51.051	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	VAL	0	0.001	0.006	54.456	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	PHE	0	0.015	-0.003	57.018	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	192	SER	0	-0.029	-0.002	60.554	0.000	0.000	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.906	0.953	63.150	0.017	0.017	0.000	0.000	0.000	0.000
189	A	194	PHE	0	-0.012	-0.015	66.633	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.051	0.031	68.776	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	GLN	0	-0.027	-0.014	70.517	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	LEU	0	-0.024	0.002	72.836	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	198	ASN	0	-0.034	-0.014	74.690	0.001	0.001	0.000	0.000	0.000	0.000
194	A	199	LEU	0	0.005	-0.004	76.830	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	200	ALA	0	-0.038	-0.025	80.226	0.001	0.001	0.000	0.000	0.000	0.000
196	A	201	ALA	0	0.006	-0.017	83.346	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	GLU	-1	-0.901	-0.952	84.459	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	203	ASP	-1	-0.775	-0.839	82.666	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	204	THR	0	0.003	-0.003	83.952	0.000	0.000	0.000	0.000	0.000	0.000
200	A	205	ARG	1	0.785	0.872	84.419	0.017	0.017	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.012	-0.003	82.204	0.000	0.000	0.000	0.000	0.000	0.000
202	A	207	PHE	0	-0.039	-0.021	78.371	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	ALA	0	0.033	0.015	77.045	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	PRO	0	-0.044	-0.005	72.151	0.000	0.000	0.000	0.000	0.000	0.000
205	A	210	SER	0	-0.013	-0.002	70.942	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	211	ILE	0	-0.037	-0.025	64.564	0.001	0.001	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.781	0.884	66.432	0.028	0.028	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.027	0.035	61.599	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	214	ARG	1	0.864	0.915	61.366	0.033	0.033	0.000	0.000	0.000	0.000
210	A	215	PHE	0	0.027	0.028	56.502	0.000	0.000	0.000	0.000	0.000	0.000
211	A	216	PRO	0	0.003	-0.011	53.340	0.000	0.000	0.000	0.000	0.000	0.000
212	A	217	ALA	0	0.046	0.021	55.944	0.000	0.000	0.000	0.000	0.000	0.000
213	A	218	GLU	-1	-0.791	-0.852	51.366	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	219	THR	0	-0.050	-0.029	49.603	0.001	0.001	0.000	0.000	0.000	0.000
215	A	220	TYR	0	-0.064	-0.049	45.047	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	221	ALA	0	0.017	0.010	44.425	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	LEU	0	-0.024	-0.012	37.970	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	223	VAL	0	0.017	-0.001	40.230	0.004	0.004	0.000	0.000	0.000	0.000
219	A	224	GLY	0	-0.021	0.000	40.551	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	225	GLN	0	-0.024	-0.010	39.802	0.006	0.006	0.000	0.000	0.000	0.000
221	A	226	GLN	0	-0.020	0.005	43.644	0.001	0.001	0.000	0.000	0.000	0.000
222	A	227	VAL	0	-0.018	-0.008	47.102	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	228	THR	0	0.019	-0.004	49.669	0.002	0.002	0.000	0.000	0.000	0.000
224	A	229	LEU	0	-0.039	0.007	53.168	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	230	GLU	-1	-0.726	-0.829	55.882	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	231	CYS	0	-0.065	-0.012	58.716	0.000	0.000	0.000	0.000	0.000	0.000
227	A	232	PHE	0	0.023	0.015	62.322	0.001	0.001	0.000	0.000	0.000	0.000
228	A	233	ALA	0	0.008	-0.003	65.299	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	234	PHE	0	0.016	0.022	68.795	0.001	0.001	0.000	0.000	0.000	0.000
230	A	235	GLY	0	0.023	-0.002	72.157	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	ASN	0	0.017	0.042	75.299	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	PRO	0	0.036	0.000	78.695	0.000	0.000	0.000	0.000	0.000	0.000
233	A	238	VAL	0	0.017	0.003	72.845	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	239	PRO	0	-0.035	-0.003	71.073	0.000	0.000	0.000	0.000	0.000	0.000
235	A	240	ARG	1	0.946	0.969	70.531	0.019	0.019	0.000	0.000	0.000	0.000
236	A	241	ILE	0	0.015	0.008	64.200	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.801	0.890	66.382	0.024	0.024	0.000	0.000	0.000	0.000
238	A	243	TRP	0	0.025	-0.008	59.019	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	244	ARG	1	0.837	0.916	61.844	0.034	0.034	0.000	0.000	0.000	0.000
240	A	245	LYS	1	0.884	0.961	53.056	0.045	0.045	0.000	0.000	0.000	0.000
241	A	246	VAL	0	-0.041	-0.021	58.859	0.002	0.002	0.000	0.000	0.000	0.000
242	A	257	ALA	0	-0.011	-0.024	64.091	0.000	0.000	0.000	0.000	0.000	0.000
243	A	258	GLU	-1	-0.864	-0.911	59.675	-0.025	-0.025	0.000	0.000	0.000	0.000
244	A	259	PRO	0	-0.021	-0.023	62.316	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	260	THR	0	-0.020	-0.021	57.511	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	261	LEU	0	0.007	0.025	56.065	0.001	0.001	0.000	0.000	0.000	0.000
247	A	262	GLN	0	0.001	-0.008	53.416	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	263	ILE	0	0.000	-0.005	49.706	0.001	0.001	0.000	0.000	0.000	0.000
249	A	264	PRO	0	0.002	-0.002	48.684	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	265	SER	0	0.000	-0.004	44.600	0.000	0.000	0.000	0.000	0.000	0.000
251	A	266	VAL	0	-0.023	0.003	45.393	0.000	0.000	0.000	0.000	0.000	0.000
252	A	267	SER	0	0.032	-0.005	44.584	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	268	PHE	0	0.025	-0.028	40.260	0.000	0.000	0.000	0.000	0.000	0.000
254	A	269	GLU	-1	-0.921	-0.944	46.145	-0.048	-0.048	0.000	0.000	0.000	0.000
255	A	270	ASP	-1	-0.835	-0.896	49.001	-0.045	-0.045	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.801	-0.867	47.358	-0.067	-0.067	0.000	0.000	0.000	0.000
257	A	272	GLY	0	0.010	0.007	50.451	0.002	0.002	0.000	0.000	0.000	0.000
258	A	273	THR	0	-0.017	-0.020	53.837	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	274	TYR	0	-0.014	-0.018	52.904	0.002	0.002	0.000	0.000	0.000	0.000
260	A	275	GLU	-1	-0.788	-0.868	58.615	-0.033	-0.033	0.000	0.000	0.000	0.000
261	A	277	GLU	-1	-0.849	-0.928	63.588	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	278	ALA	0	0.013	0.012	67.392	0.001	0.001	0.000	0.000	0.000	0.000
263	A	279	GLU	-1	-0.812	-0.909	69.360	-0.023	-0.023	0.000	0.000	0.000	0.000
264	A	280	ASN	0	0.004	-0.018	72.812	0.000	0.000	0.000	0.000	0.000	0.000
265	A	281	SER	0	0.017	-0.002	76.166	0.000	0.000	0.000	0.000	0.000	0.000
266	A	282	LYS	1	0.906	0.964	78.994	0.019	0.019	0.000	0.000	0.000	0.000
267	A	283	GLY	0	0.008	0.008	77.259	0.000	0.000	0.000	0.000	0.000	0.000
268	A	284	ARG	1	0.867	0.911	71.378	0.026	0.026	0.000	0.000	0.000	0.000
269	A	285	ASP	-1	-0.772	-0.853	69.077	-0.030	-0.030	0.000	0.000	0.000	0.000
270	A	286	THR	0	-0.029	-0.031	66.697	0.000	0.000	0.000	0.000	0.000	0.000
271	A	287	VAL	0	-0.009	-0.009	61.312	0.000	0.000	0.000	0.000	0.000	0.000
272	A	288	GLN	0	-0.033	-0.032	61.002	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	289	GLY	0	0.028	0.017	57.258	0.000	0.000	0.000	0.000	0.000	0.000
274	A	290	ARG	1	0.794	0.881	51.996	0.059	0.059	0.000	0.000	0.000	0.000
275	A	291	ILE	0	0.048	0.034	49.435	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	292	ILE	0	-0.036	-0.021	45.822	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	293	VAL	0	0.051	0.028	43.818	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	294	GLN	0	-0.027	-0.021	41.010	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	295	ALA	0	0.027	0.005	37.293	0.003	0.003	0.000	0.000	0.000	0.000
280	A	296	GLN	0	0.039	0.015	33.172	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	297	PRO	0	-0.020	0.001	30.437	0.002	0.002	0.000	0.000	0.000	0.000
282	A	298	GLU	-1	-0.914	-0.955	29.748	-0.110	-0.110	0.000	0.000	0.000	0.000
283	A	299	TRP	0	-0.028	-0.044	23.745	0.003	0.003	0.000	0.000	0.000	0.000
284	A	300	LEU	0	-0.018	-0.001	27.917	0.010	0.010	0.000	0.000	0.000	0.000
285	A	301	LYS	1	0.881	0.925	22.290	0.297	0.297	0.000	0.000	0.000	0.000
286	A	302	VAL	0	0.028	0.018	21.247	0.000	0.000	0.000	0.000	0.000	0.000
287	A	303	ILE	0	0.031	0.016	17.731	0.022	0.022	0.000	0.000	0.000	0.000
288	A	304	SER	0	-0.031	-0.026	16.526	0.062	0.062	0.000	0.000	0.000	0.000
289	A	305	ASP	-1	-0.824	-0.899	10.946	-0.952	-0.952	0.000	0.000	0.000	0.000
290	A	306	THR	0	-0.066	-0.031	12.387	0.162	0.162	0.000	0.000	0.000	0.000
291	A	307	GLU	-1	-0.876	-0.920	8.664	-1.496	-1.496	0.000	0.000	0.000	0.000
292	A	308	ALA	0	-0.016	-0.017	11.627	0.192	0.192	0.000	0.000	0.000	0.000
293	A	309	ASP	-1	-0.878	-0.923	13.225	-0.471	-0.471	0.000	0.000	0.000	0.000
294	A	310	ILE	0	-0.002	-0.008	14.749	0.014	0.014	0.000	0.000	0.000	0.000
295	A	311	GLY	0	-0.037	-0.014	16.269	0.053	0.053	0.000	0.000	0.000	0.000
296	A	312	SER	0	-0.030	-0.019	17.984	0.052	0.052	0.000	0.000	0.000	0.000
297	A	313	ASN	0	-0.115	-0.068	19.854	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	314	LEU	0	0.047	0.028	15.941	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	315	ARG	1	0.912	0.950	20.668	0.247	0.247	0.000	0.000	0.000	0.000
300	A	316	TRP	0	-0.003	-0.005	14.230	0.021	0.021	0.000	0.000	0.000	0.000
301	A	317	GLY	0	0.062	0.020	21.632	0.021	0.021	0.000	0.000	0.000	0.000
302	A	318	CYS	0	-0.162	-0.029	18.934	0.000	0.000	0.000	0.000	0.000	0.000
303	A	319	ALA	0	0.025	0.017	25.565	0.015	0.015	0.000	0.000	0.000	0.000
304	A	320	ALA	0	-0.002	-0.001	28.609	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	321	ALA	0	0.011	0.023	30.747	0.006	0.006	0.000	0.000	0.000	0.000
306	A	322	GLY	0	0.092	0.029	33.553	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	323	LYS	1	0.713	0.862	36.238	0.076	0.076	0.000	0.000	0.000	0.000
308	A	324	PRO	0	0.047	-0.008	39.310	0.003	0.003	0.000	0.000	0.000	0.000
309	A	325	ARG	1	0.978	0.999	35.937	0.116	0.116	0.000	0.000	0.000	0.000
310	A	326	PRO	0	-0.014	0.009	32.059	0.002	0.002	0.000	0.000	0.000	0.000
311	A	327	THR	0	-0.014	-0.002	31.717	0.000	0.000	0.000	0.000	0.000	0.000
312	A	328	VAL	0	-0.030	-0.019	27.072	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	329	ARG	1	0.809	0.870	26.201	0.207	0.207	0.000	0.000	0.000	0.000
314	A	330	TRP	0	0.005	-0.008	20.614	-0.028	-0.028	0.000	0.000	0.000	0.000
315	A	331	LEU	0	-0.028	-0.006	19.863	0.026	0.026	0.000	0.000	0.000	0.000
316	A	332	ARG	1	0.851	0.904	13.701	0.688	0.688	0.000	0.000	0.000	0.000
317	A	333	ASN	0	0.007	0.001	13.049	-0.049	-0.049	0.000	0.000	0.000	0.000
318	A	334	GLY	0	0.028	0.011	15.646	0.040	0.040	0.000	0.000	0.000	0.000
319	A	335	GLU	-1	-0.979	-0.975	18.692	-0.281	-0.281	0.000	0.000	0.000	0.000
320	A	336	PRO	0	-0.036	-0.040	21.393	-0.023	-0.023	0.000	0.000	0.000	0.000
321	A	337	LEU	0	0.002	0.019	20.532	0.000	0.000	0.000	0.000	0.000	0.000
322	A	338	ALA	0	-0.010	-0.012	23.690	0.022	0.022	0.000	0.000	0.000	0.000
323	A	339	SER	0	-0.066	-0.043	25.717	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	340	GLN	0	0.030	0.002	22.581	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	341	ASN	0	-0.025	-0.023	25.446	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	342	ARG	1	0.949	0.977	20.379	0.329	0.329	0.000	0.000	0.000	0.000
327	A	343	VAL	0	-0.005	0.009	21.080	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	344	GLU	-1	-0.812	-0.866	23.932	-0.191	-0.191	0.000	0.000	0.000	0.000
329	A	345	VAL	0	0.008	-0.009	24.801	-0.023	-0.023	0.000	0.000	0.000	0.000
330	A	346	LEU	0	-0.018	-0.007	27.278	0.021	0.021	0.000	0.000	0.000	0.000
331	A	347	ALA	0	0.019	0.001	29.904	0.001	0.001	0.000	0.000	0.000	0.000
332	A	348	GLY	0	0.054	0.037	28.040	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	349	ASP	-1	-0.932	-0.965	25.985	-0.250	-0.250	0.000	0.000	0.000	0.000
334	A	350	LEU	0	-0.015	-0.002	19.668	0.006	0.006	0.000	0.000	0.000	0.000
335	A	351	ARG	1	0.848	0.900	22.743	0.201	0.201	0.000	0.000	0.000	0.000
336	A	352	PHE	0	0.066	0.041	17.655	0.020	0.020	0.000	0.000	0.000	0.000
337	A	353	SER	0	-0.049	-0.034	21.769	0.019	0.019	0.000	0.000	0.000	0.000
338	A	354	LYS	1	0.899	0.946	21.572	0.230	0.230	0.000	0.000	0.000	0.000
339	A	355	LEU	0	0.015	0.021	15.248	0.006	0.006	0.000	0.000	0.000	0.000
340	A	356	SER	0	-0.002	0.003	17.166	0.068	0.068	0.000	0.000	0.000	0.000
341	A	357	LEU	0	0.083	0.041	11.201	-0.061	-0.061	0.000	0.000	0.000	0.000
342	A	358	GLU	-1	-0.870	-0.935	12.722	-0.555	-0.555	0.000	0.000	0.000	0.000
343	A	359	ASP	-1	-0.865	-0.910	15.025	-0.491	-0.491	0.000	0.000	0.000	0.000
344	A	360	SER	0	0.002	0.000	9.353	-0.056	-0.056	0.000	0.000	0.000	0.000
345	A	361	GLY	0	0.022	0.018	9.558	0.119	0.119	0.000	0.000	0.000	0.000
346	A	362	MET	0	-0.049	0.009	10.193	-0.108	-0.108	0.000	0.000	0.000	0.000
347	A	363	TYR	0	-0.025	-0.041	12.383	0.223	0.223	0.000	0.000	0.000	0.000
348	A	364	GLN	0	0.001	-0.014	16.074	-0.036	-0.036	0.000	0.000	0.000	0.000
349	A	366	VAL	0	0.026	-0.002	22.557	0.001	0.001	0.000	0.000	0.000	0.000
350	A	367	ALA	0	-0.005	0.016	25.265	0.011	0.011	0.000	0.000	0.000	0.000
351	A	368	GLU	-1	-0.763	-0.849	28.753	-0.182	-0.182	0.000	0.000	0.000	0.000
352	A	369	ASN	0	-0.019	-0.032	31.678	0.005	0.005	0.000	0.000	0.000	0.000
353	A	370	LYS	1	0.854	0.924	35.372	0.084	0.084	0.000	0.000	0.000	0.000
354	A	371	HIS	0	-0.044	-0.030	36.610	0.009	0.009	0.000	0.000	0.000	0.000
355	A	372	GLY	0	0.029	0.024	32.881	0.004	0.004	0.000	0.000	0.000	0.000
356	A	373	THR	0	0.033	0.017	27.307	0.002	0.002	0.000	0.000	0.000	0.000
357	A	374	ILE	0	-0.061	-0.005	26.293	0.003	0.003	0.000	0.000	0.000	0.000
358	A	375	TYR	0	-0.004	-0.045	21.349	-0.019	-0.019	0.000	0.000	0.000	0.000
359	A	376	ALA	0	-0.002	0.006	20.045	0.021	0.021	0.000	0.000	0.000	0.000
360	A	377	SER	0	-0.016	-0.017	15.223	0.015	0.015	0.000	0.000	0.000	0.000
361	A	378	ALA	0	-0.015	0.006	13.898	0.056	0.056	0.000	0.000	0.000	0.000
362	A	379	GLU	-1	-0.812	-0.918	6.304	-4.599	-4.599	0.000	0.000	0.000	0.000
363	A	380	LEU	0	-0.060	-0.023	11.060	0.174	0.174	0.000	0.000	0.000	0.000
364	A	381	ALA	0	0.045	0.016	7.312	-0.128	-0.128	0.000	0.000	0.000	0.000
365	A	382	VAL	0	-0.024	-0.010	8.915	0.265	0.265	0.000	0.000	0.000	0.000
366	A	383	GLN	0	-0.042	-0.031	7.600	0.198	0.198	0.000	0.000	0.000	0.000
367	A	384	ALA	0	0.006	0.004	11.081	0.116	0.116	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)