FMO DATABASE

FMODB ID: 764KK

Calculation Name: 4PMU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PMU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PEU1

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	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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5895123.083878
FMO2-HF: Nuclear repulsion	5756712.603382
FMO2-HF: Total energy	-138410.480496
FMO2-MP2: Total energy	-138818.497223

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:23:THR)

Summations of interaction energy for fragment #1(A:23: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.
-5.811	-2.276	0.974	-1.586	-2.924	0.001

Interaction energy analysis for fragmet #1(A:23:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.015

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	25	LEU	0	0.041	0.023	3.659	-1.430	0.515	-0.011	-0.932	-1.002	0.003
4	A	26	LYS	1	0.927	0.966	6.150	-1.198	-1.198	0.000	0.000	0.000	0.000
5	A	27	GLN	0	-0.039	-0.019	3.865	-0.683	-0.379	0.003	-0.073	-0.236	0.000
6	A	28	ALA	0	-0.027	-0.018	2.764	-0.496	0.048	0.085	-0.187	-0.442	0.000
7	A	29	TYR	0	-0.036	-0.049	4.680	-0.473	-0.370	-0.001	-0.009	-0.093	0.000
8	A	30	ALA	0	-0.013	0.007	7.961	-0.107	-0.107	0.000	0.000	0.000	0.000
9	A	31	GLN	0	-0.051	-0.038	9.996	-0.174	-0.174	0.000	0.000	0.000	0.000
10	A	32	GLY	0	-0.038	-0.004	11.580	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	33	PHE	0	-0.014	-0.012	11.944	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	34	LEU	0	-0.017	0.004	12.451	0.058	0.058	0.000	0.000	0.000	0.000
13	A	35	LEU	0	0.019	0.008	8.957	-0.066	-0.066	0.000	0.000	0.000	0.000
14	A	36	GLY	0	-0.020	-0.025	12.395	0.073	0.073	0.000	0.000	0.000	0.000
15	A	37	THR	0	0.015	-0.002	14.802	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	38	ALA	0	-0.004	0.021	16.892	0.006	0.006	0.000	0.000	0.000	0.000
17	A	39	VAL	0	-0.003	-0.011	18.847	0.014	0.014	0.000	0.000	0.000	0.000
18	A	40	ASN	0	0.074	0.032	21.341	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	41	ALA	0	0.022	-0.013	24.150	0.009	0.009	0.000	0.000	0.000	0.000
20	A	42	ASP	-1	-0.883	-0.945	24.880	0.100	0.100	0.000	0.000	0.000	0.000
21	A	43	ILE	0	-0.023	0.012	18.889	0.006	0.006	0.000	0.000	0.000	0.000
22	A	44	VAL	0	-0.046	-0.013	21.737	0.009	0.009	0.000	0.000	0.000	0.000
23	A	45	SER	0	-0.056	-0.030	23.589	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	46	GLY	0	0.018	0.017	22.466	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	47	LYS	1	0.898	0.956	22.957	-0.082	-0.082	0.000	0.000	0.000	0.000
26	A	48	ASP	-1	-0.847	-0.926	20.183	0.155	0.155	0.000	0.000	0.000	0.000
27	A	49	ALA	0	0.026	0.002	19.798	0.021	0.021	0.000	0.000	0.000	0.000
28	A	50	ALA	0	-0.008	-0.012	16.557	0.028	0.028	0.000	0.000	0.000	0.000
29	A	51	SER	0	-0.028	-0.027	15.142	0.049	0.049	0.000	0.000	0.000	0.000
30	A	52	ALA	0	0.048	0.019	15.327	0.044	0.044	0.000	0.000	0.000	0.000
31	A	53	ALA	0	-0.008	0.009	13.339	0.034	0.034	0.000	0.000	0.000	0.000
32	A	54	LEU	0	-0.026	-0.015	10.145	0.112	0.112	0.000	0.000	0.000	0.000
33	A	55	VAL	0	-0.025	-0.018	10.955	0.093	0.093	0.000	0.000	0.000	0.000
34	A	56	ALA	0	0.070	0.049	11.922	0.054	0.054	0.000	0.000	0.000	0.000
35	A	57	CYS	0	-0.052	-0.025	7.472	0.118	0.118	0.000	0.000	0.000	0.000
36	A	58	HIS	0	0.012	-0.004	5.698	0.246	0.246	0.000	0.000	0.000	0.000
37	A	59	PHE	0	0.005	0.011	8.354	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	60	ASN	0	0.061	0.036	11.185	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	61	ALA	0	0.003	-0.004	13.316	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	62	VAL	0	-0.010	0.009	16.560	0.005	0.005	0.000	0.000	0.000	0.000
41	A	63	THR	0	0.001	0.006	19.057	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	64	ALA	0	0.012	0.006	22.391	0.001	0.001	0.000	0.000	0.000	0.000
43	A	65	GLU	-1	-0.892	-0.952	23.907	0.082	0.082	0.000	0.000	0.000	0.000
44	A	66	ASN	0	0.024	0.000	25.961	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	67	VAL	0	0.008	-0.005	27.741	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	68	MET	0	0.007	0.019	28.657	0.000	0.000	0.000	0.000	0.000	0.000
47	A	69	LYS	1	0.889	0.980	29.424	-0.074	-0.074	0.000	0.000	0.000	0.000
48	A	70	ALA	0	0.049	0.013	33.713	0.000	0.000	0.000	0.000	0.000	0.000
49	A	71	GLU	-1	-0.886	-0.952	36.895	0.048	0.048	0.000	0.000	0.000	0.000
50	A	72	VAL	0	-0.045	-0.014	33.588	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	73	VAL	0	0.012	0.020	34.335	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	74	ALA	0	-0.010	-0.018	36.984	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	75	PRO	0	0.033	0.034	39.899	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	76	ARG	1	0.961	0.955	41.961	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	77	ARG	1	0.953	0.986	45.458	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	78	GLY	0	-0.005	-0.006	47.406	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	79	VAL	0	-0.076	-0.023	43.082	0.000	0.000	0.000	0.000	0.000	0.000
58	A	80	GLN	0	-0.019	-0.023	40.415	0.001	0.001	0.000	0.000	0.000	0.000
59	A	81	ASP	-1	-0.875	-0.929	37.149	0.064	0.064	0.000	0.000	0.000	0.000
60	A	82	PHE	0	0.038	0.013	34.650	0.002	0.002	0.000	0.000	0.000	0.000
61	A	83	SER	0	-0.038	-0.009	33.290	0.007	0.007	0.000	0.000	0.000	0.000
62	A	84	ALA	0	0.053	0.016	30.627	0.006	0.006	0.000	0.000	0.000	0.000
63	A	85	ALA	0	0.007	0.003	29.120	0.009	0.009	0.000	0.000	0.000	0.000
64	A	86	ASP	-1	-0.766	-0.856	28.703	0.096	0.096	0.000	0.000	0.000	0.000
65	A	87	ALA	0	-0.028	-0.006	27.859	0.007	0.007	0.000	0.000	0.000	0.000
66	A	88	PHE	0	0.025	0.005	22.011	0.010	0.010	0.000	0.000	0.000	0.000
67	A	89	VAL	0	-0.006	-0.001	23.792	0.015	0.015	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.010	-0.003	24.200	0.012	0.012	0.000	0.000	0.000	0.000
69	A	91	TYR	0	0.011	0.001	17.440	0.009	0.009	0.000	0.000	0.000	0.000
70	A	92	ALA	0	0.042	0.021	19.561	0.021	0.021	0.000	0.000	0.000	0.000
71	A	93	GLN	0	-0.012	-0.010	19.222	0.021	0.021	0.000	0.000	0.000	0.000
72	A	94	ARG	1	0.895	0.955	20.295	-0.143	-0.143	0.000	0.000	0.000	0.000
73	A	95	ASP	-1	-0.881	-0.928	15.709	0.306	0.306	0.000	0.000	0.000	0.000
74	A	96	ARG	1	0.853	0.919	15.300	-0.262	-0.262	0.000	0.000	0.000	0.000
75	A	97	GLN	0	-0.022	-0.016	14.036	0.073	0.073	0.000	0.000	0.000	0.000
76	A	98	PHE	0	-0.044	-0.014	17.111	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	99	VAL	0	0.008	-0.007	19.116	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	100	VAL	0	-0.015	-0.009	21.331	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	101	GLY	0	0.009	-0.007	23.956	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	102	HIS	0	0.025	0.000	26.791	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	103	THR	0	-0.017	-0.024	28.659	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	104	LEU	0	-0.091	-0.033	31.331	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	105	VAL	0	-0.012	-0.009	34.607	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	106	TRP	0	0.036	-0.005	32.455	0.002	0.002	0.000	0.000	0.000	0.000
85	A	107	HIS	0	-0.046	-0.008	36.350	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	108	ASN	0	0.036	0.025	35.429	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	109	GLN	0	-0.049	-0.035	33.229	0.003	0.003	0.000	0.000	0.000	0.000
88	A	110	THR	0	0.000	-0.007	37.492	0.004	0.004	0.000	0.000	0.000	0.000
89	A	111	PRO	0	-0.021	0.004	40.126	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	112	GLU	-1	-0.846	-0.938	43.374	0.028	0.028	0.000	0.000	0.000	0.000
91	A	113	TRP	0	-0.105	-0.056	43.879	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	114	PHE	0	-0.019	-0.014	40.931	0.000	0.000	0.000	0.000	0.000	0.000
93	A	115	PHE	0	-0.001	-0.012	42.338	0.000	0.000	0.000	0.000	0.000	0.000
94	A	116	THR	0	0.004	0.013	48.160	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	117	THR	0	0.015	-0.004	51.277	0.001	0.001	0.000	0.000	0.000	0.000
96	A	118	ALA	0	-0.061	-0.042	53.976	0.000	0.000	0.000	0.000	0.000	0.000
97	A	119	ASP	-1	-0.877	-0.945	55.105	0.024	0.024	0.000	0.000	0.000	0.000
98	A	120	GLY	0	0.014	0.012	55.569	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	121	ARG	1	0.920	0.970	56.074	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	122	PRO	0	0.019	0.014	53.037	0.001	0.001	0.000	0.000	0.000	0.000
101	A	123	ASN	0	-0.025	0.003	48.861	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	124	THR	0	0.011	0.000	52.465	0.000	0.000	0.000	0.000	0.000	0.000
103	A	125	PRO	0	0.098	0.035	50.680	0.001	0.001	0.000	0.000	0.000	0.000
104	A	126	ALA	0	0.000	0.005	50.041	0.001	0.001	0.000	0.000	0.000	0.000
105	A	127	GLN	0	0.019	0.000	50.767	0.001	0.001	0.000	0.000	0.000	0.000
106	A	128	GLN	0	0.029	0.016	45.007	0.000	0.000	0.000	0.000	0.000	0.000
107	A	129	LEU	0	0.027	0.006	45.278	0.002	0.002	0.000	0.000	0.000	0.000
108	A	130	GLU	-1	-0.805	-0.872	45.868	0.041	0.041	0.000	0.000	0.000	0.000
109	A	131	ARG	1	0.884	0.963	43.243	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	132	MET	0	-0.021	0.008	41.026	0.003	0.003	0.000	0.000	0.000	0.000
111	A	133	ARG	1	0.777	0.875	41.757	-0.040	-0.040	0.000	0.000	0.000	0.000
112	A	134	ALA	0	-0.029	-0.027	42.379	0.003	0.003	0.000	0.000	0.000	0.000
113	A	135	HIS	0	0.006	0.011	36.914	0.000	0.000	0.000	0.000	0.000	0.000
114	A	136	ILE	0	0.030	0.016	36.951	0.003	0.003	0.000	0.000	0.000	0.000
115	A	137	ALA	0	-0.031	-0.029	37.607	0.004	0.004	0.000	0.000	0.000	0.000
116	A	138	ALA	0	-0.027	0.001	39.287	0.002	0.002	0.000	0.000	0.000	0.000
117	A	139	VAL	0	-0.010	-0.009	33.416	0.004	0.004	0.000	0.000	0.000	0.000
118	A	140	ALA	0	-0.006	-0.014	33.296	0.005	0.005	0.000	0.000	0.000	0.000
119	A	141	GLY	0	0.013	0.005	33.953	0.004	0.004	0.000	0.000	0.000	0.000
120	A	142	ARG	1	0.766	0.884	34.195	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	143	TYR	0	-0.081	-0.070	29.830	0.002	0.002	0.000	0.000	0.000	0.000
122	A	144	THR	0	0.061	0.039	30.323	0.005	0.005	0.000	0.000	0.000	0.000
123	A	145	GLY	0	-0.051	-0.022	29.323	0.000	0.000	0.000	0.000	0.000	0.000
124	A	146	LYS	1	0.852	0.926	26.789	-0.095	-0.095	0.000	0.000	0.000	0.000
125	A	147	VAL	0	-0.002	-0.005	25.376	0.014	0.014	0.000	0.000	0.000	0.000
126	A	148	GLN	0	0.052	0.040	22.117	0.005	0.005	0.000	0.000	0.000	0.000
127	A	149	ALA	0	-0.032	-0.008	24.317	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	150	TRP	0	0.035	0.018	26.357	0.002	0.002	0.000	0.000	0.000	0.000
129	A	151	ASP	-1	-0.839	-0.900	26.788	0.088	0.088	0.000	0.000	0.000	0.000
130	A	152	VAL	0	-0.042	-0.019	29.362	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	153	VAL	0	-0.002	-0.010	32.925	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	154	ASN	0	0.027	0.012	30.311	0.002	0.002	0.000	0.000	0.000	0.000
133	A	155	GLU	-1	-0.883	-0.935	30.985	0.040	0.040	0.000	0.000	0.000	0.000
134	A	156	ILE	0	-0.027	-0.017	33.841	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	157	ILE	0	-0.038	-0.008	35.468	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	158	ASP	-1	-0.851	-0.917	36.412	0.019	0.019	0.000	0.000	0.000	0.000
137	A	159	GLU	-1	-0.834	-0.945	34.968	0.016	0.016	0.000	0.000	0.000	0.000
138	A	160	ASP	-1	-0.871	-0.928	37.742	0.013	0.013	0.000	0.000	0.000	0.000
139	A	161	GLY	0	-0.010	0.006	38.231	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	162	SER	0	-0.108	-0.056	39.284	0.002	0.002	0.000	0.000	0.000	0.000
141	A	163	TYR	0	-0.008	-0.039	39.608	0.002	0.002	0.000	0.000	0.000	0.000
142	A	164	ARG	1	0.941	0.990	35.264	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	165	SER	0	0.009	0.005	41.829	0.001	0.001	0.000	0.000	0.000	0.000
144	A	166	THR	0	-0.016	-0.008	40.094	0.000	0.000	0.000	0.000	0.000	0.000
145	A	167	ASN	0	0.049	0.016	41.837	0.000	0.000	0.000	0.000	0.000	0.000
146	A	168	TRP	0	0.040	-0.002	40.009	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	169	VAL	0	0.015	0.014	42.341	0.000	0.000	0.000	0.000	0.000	0.000
148	A	170	GLN	0	-0.018	-0.010	44.987	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	171	ARG	1	0.833	0.927	47.692	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	172	VAL	0	-0.037	-0.014	45.275	0.000	0.000	0.000	0.000	0.000	0.000
151	A	173	GLY	0	-0.015	-0.007	48.338	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	174	ASP	-1	-0.813	-0.894	47.207	0.025	0.025	0.000	0.000	0.000	0.000
153	A	175	GLY	0	0.015	0.001	43.620	0.002	0.002	0.000	0.000	0.000	0.000
154	A	176	ASP	-1	-0.789	-0.887	42.399	0.030	0.030	0.000	0.000	0.000	0.000
155	A	177	THR	0	-0.118	-0.091	42.805	0.002	0.002	0.000	0.000	0.000	0.000
156	A	178	VAL	0	-0.026	-0.007	40.685	0.002	0.002	0.000	0.000	0.000	0.000
157	A	179	VAL	0	0.037	0.009	36.957	0.003	0.003	0.000	0.000	0.000	0.000
158	A	180	ARG	1	0.978	0.982	38.989	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	181	ASN	0	-0.046	-0.022	40.897	0.000	0.000	0.000	0.000	0.000	0.000
160	A	182	ALA	0	0.063	0.027	37.826	0.002	0.002	0.000	0.000	0.000	0.000
161	A	183	PHE	0	0.020	-0.004	32.187	0.003	0.003	0.000	0.000	0.000	0.000
162	A	184	ALA	0	0.029	0.025	37.157	0.003	0.003	0.000	0.000	0.000	0.000
163	A	185	PHE	0	-0.057	-0.047	40.032	0.000	0.000	0.000	0.000	0.000	0.000
164	A	186	ALA	0	0.040	0.010	34.572	0.002	0.002	0.000	0.000	0.000	0.000
165	A	187	GLN	0	0.012	0.017	35.769	0.002	0.002	0.000	0.000	0.000	0.000
166	A	188	ARG	1	0.893	0.950	37.077	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	189	TYR	0	-0.021	-0.025	38.133	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	190	ALA	0	0.043	0.029	32.584	0.002	0.002	0.000	0.000	0.000	0.000
169	A	191	PRO	0	0.000	0.018	33.601	0.002	0.002	0.000	0.000	0.000	0.000
170	A	192	ASP	-1	-0.886	-0.958	29.902	0.105	0.105	0.000	0.000	0.000	0.000
171	A	193	ALA	0	-0.015	0.011	28.762	0.007	0.007	0.000	0.000	0.000	0.000
172	A	194	GLN	0	-0.008	-0.009	23.432	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	195	LEU	0	-0.029	-0.012	28.528	0.000	0.000	0.000	0.000	0.000	0.000
174	A	196	TYR	0	0.015	-0.011	23.854	0.003	0.003	0.000	0.000	0.000	0.000
175	A	197	TYR	0	-0.004	-0.007	28.810	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	198	ASN	0	0.033	0.036	26.194	0.001	0.001	0.000	0.000	0.000	0.000
177	A	199	ASP	-1	-0.719	-0.869	28.182	0.031	0.031	0.000	0.000	0.000	0.000
178	A	200	PHE	0	-0.034	-0.002	27.992	0.000	0.000	0.000	0.000	0.000	0.000
179	A	201	ASN	0	-0.024	-0.042	28.641	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	202	ALA	0	0.014	0.022	27.530	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	203	TRP	0	0.047	0.016	26.671	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	204	ARG	1	0.850	0.932	28.714	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	205	PRO	0	0.039	0.015	32.337	0.004	0.004	0.000	0.000	0.000	0.000
184	A	206	ALA	0	0.015	0.000	34.444	0.002	0.002	0.000	0.000	0.000	0.000
185	A	207	LYS	1	0.916	0.976	33.098	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	208	ARG	1	0.870	0.952	30.910	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	209	GLU	-1	-0.869	-0.953	33.347	0.016	0.016	0.000	0.000	0.000	0.000
188	A	210	GLY	0	-0.013	-0.001	36.602	0.001	0.001	0.000	0.000	0.000	0.000
189	A	211	ILE	0	0.001	0.004	31.151	0.002	0.002	0.000	0.000	0.000	0.000
190	A	212	VAL	0	0.019	0.008	33.169	0.003	0.003	0.000	0.000	0.000	0.000
191	A	213	ARG	1	0.907	0.967	35.163	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	214	MET	0	0.014	0.023	34.200	0.001	0.001	0.000	0.000	0.000	0.000
193	A	215	VAL	0	0.018	0.000	32.458	0.002	0.002	0.000	0.000	0.000	0.000
194	A	216	LYS	1	0.968	0.969	35.784	-0.022	-0.022	0.000	0.000	0.000	0.000
195	A	217	MET	0	-0.073	-0.010	38.313	0.001	0.001	0.000	0.000	0.000	0.000
196	A	218	LEU	0	0.010	-0.005	35.660	0.000	0.000	0.000	0.000	0.000	0.000
197	A	219	GLN	0	-0.044	-0.031	33.547	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	220	GLN	0	-0.040	-0.015	38.502	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	221	ALA	0	-0.041	-0.004	41.717	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	222	GLY	0	-0.021	-0.002	40.948	0.000	0.000	0.000	0.000	0.000	0.000
201	A	223	VAL	0	-0.072	-0.029	37.711	0.003	0.003	0.000	0.000	0.000	0.000
202	A	224	ARG	1	0.830	0.918	29.996	-0.087	-0.087	0.000	0.000	0.000	0.000
203	A	225	ILE	0	0.019	-0.013	31.439	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	226	ASP	-1	-0.808	-0.890	27.560	0.088	0.088	0.000	0.000	0.000	0.000
205	A	227	GLY	0	0.013	-0.004	26.359	0.003	0.003	0.000	0.000	0.000	0.000
206	A	228	VAL	0	-0.006	0.011	26.956	0.000	0.000	0.000	0.000	0.000	0.000
207	A	229	GLY	0	-0.020	-0.020	24.304	0.003	0.003	0.000	0.000	0.000	0.000
208	A	230	MET	0	-0.062	-0.037	23.308	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	231	GLN	0	0.041	0.002	22.959	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	232	GLY	0	0.002	-0.011	21.707	0.003	0.003	0.000	0.000	0.000	0.000
211	A	233	HIS	1	0.767	0.870	21.915	-0.054	-0.054	0.000	0.000	0.000	0.000
212	A	234	TRP	0	0.000	0.018	20.404	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	235	GLY	0	0.070	0.034	24.068	0.004	0.004	0.000	0.000	0.000	0.000
214	A	236	LEU	0	-0.041	-0.021	21.960	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	237	ASN	0	-0.051	-0.016	24.430	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	238	TYR	0	-0.057	-0.003	26.218	0.004	0.004	0.000	0.000	0.000	0.000
217	A	239	PRO	0	0.052	0.025	24.284	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	240	SER	0	0.042	0.013	25.570	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	241	LEU	0	0.069	0.010	21.141	0.007	0.007	0.000	0.000	0.000	0.000
220	A	242	ARG	1	0.827	0.932	24.641	0.028	0.028	0.000	0.000	0.000	0.000
221	A	243	ASP	-1	-0.842	-0.919	27.750	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	244	ILE	0	-0.029	-0.015	21.849	0.006	0.006	0.000	0.000	0.000	0.000
223	A	245	GLU	-1	-0.818	-0.881	23.940	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	246	ASP	-1	-0.816	-0.923	24.909	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	247	ALA	0	-0.067	-0.032	26.616	0.005	0.005	0.000	0.000	0.000	0.000
226	A	248	ILE	0	0.008	-0.005	21.136	0.005	0.005	0.000	0.000	0.000	0.000
227	A	249	ASP	-1	-0.863	-0.939	25.197	0.010	0.010	0.000	0.000	0.000	0.000
228	A	250	ALA	0	-0.017	-0.010	27.494	0.004	0.004	0.000	0.000	0.000	0.000
229	A	251	TYR	0	-0.015	-0.027	26.741	0.003	0.003	0.000	0.000	0.000	0.000
230	A	252	ALA	0	0.064	0.032	25.462	0.003	0.003	0.000	0.000	0.000	0.000
231	A	253	ALA	0	-0.056	-0.019	27.472	0.003	0.003	0.000	0.000	0.000	0.000
232	A	254	LEU	0	-0.081	-0.039	30.846	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	255	GLY	0	0.020	0.024	30.138	0.002	0.002	0.000	0.000	0.000	0.000
234	A	256	VAL	0	-0.050	-0.006	28.590	0.005	0.005	0.000	0.000	0.000	0.000
235	A	257	LYS	1	0.903	0.936	23.247	-0.116	-0.116	0.000	0.000	0.000	0.000
236	A	258	VAL	0	0.025	0.026	22.687	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	259	MET	0	-0.055	-0.028	20.338	0.016	0.016	0.000	0.000	0.000	0.000
238	A	260	ILE	0	0.031	0.034	18.165	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	261	THR	0	-0.015	-0.039	18.856	0.013	0.013	0.000	0.000	0.000	0.000
240	A	262	GLU	-1	-0.841	-0.903	20.946	0.082	0.082	0.000	0.000	0.000	0.000
241	A	263	LEU	0	-0.019	-0.005	15.778	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	264	ASP	-1	-0.789	-0.894	18.638	0.050	0.050	0.000	0.000	0.000	0.000
243	A	265	ILE	0	-0.027	-0.004	18.744	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	266	ASP	-1	-0.814	-0.907	21.178	0.006	0.006	0.000	0.000	0.000	0.000
245	A	267	VAL	0	0.037	0.000	21.949	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	268	LEU	0	-0.042	-0.004	25.089	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	269	PRO	0	-0.028	-0.018	28.574	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	270	LEU	0	0.014	0.016	31.981	0.004	0.004	0.000	0.000	0.000	0.000
249	A	271	THR	0	-0.020	-0.054	28.924	0.000	0.000	0.000	0.000	0.000	0.000
250	A	272	LYS	1	0.920	0.986	27.095	0.027	0.027	0.000	0.000	0.000	0.000
251	A	273	GLU	-1	-0.879	-0.952	28.218	-0.026	-0.026	0.000	0.000	0.000	0.000
252	A	274	GLY	0	-0.011	-0.007	30.547	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	275	GLN	0	-0.004	0.009	28.576	0.000	0.000	0.000	0.000	0.000	0.000
254	A	276	ILE	0	-0.017	-0.011	30.824	0.000	0.000	0.000	0.000	0.000	0.000
255	A	277	ILE	0	0.028	0.021	33.116	0.003	0.003	0.000	0.000	0.000	0.000
256	A	278	GLY	0	0.012	0.010	35.482	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	279	THR	0	0.021	0.003	37.445	0.001	0.001	0.000	0.000	0.000	0.000
258	A	280	GLY	0	0.030	0.017	39.842	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	281	MET	0	0.007	0.000	36.254	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	282	ALA	0	0.020	0.011	38.349	0.000	0.000	0.000	0.000	0.000	0.000
261	A	283	HIS	0	-0.007	0.017	39.375	0.000	0.000	0.000	0.000	0.000	0.000
262	A	284	LYS	1	1.031	0.995	41.945	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	285	GLN	0	-0.043	-0.028	43.558	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	286	PHE	0	0.016	0.002	39.101	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	287	GLN	0	-0.023	-0.016	36.894	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	288	LEU	0	-0.031	-0.002	40.632	0.000	0.000	0.000	0.000	0.000	0.000
267	A	289	PRO	0	0.017	0.003	41.697	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	290	GLU	-1	-0.909	-0.958	40.917	0.001	0.001	0.000	0.000	0.000	0.000
269	A	291	PHE	0	0.035	0.025	39.901	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	292	LYS	1	0.905	0.971	34.736	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	293	ARG	1	0.913	0.933	36.143	0.003	0.003	0.000	0.000	0.000	0.000
272	A	294	PHE	0	0.001	0.018	36.396	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	295	LEU	0	0.012	-0.009	34.332	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	296	ASP	-1	-0.796	-0.890	30.829	0.012	0.012	0.000	0.000	0.000	0.000
275	A	297	PRO	0	-0.029	-0.007	30.351	0.001	0.001	0.000	0.000	0.000	0.000
276	A	298	TYR	0	0.007	-0.003	26.751	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	299	ARG	1	0.961	0.972	27.542	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	300	ASP	-1	-0.924	-0.950	28.794	0.001	0.001	0.000	0.000	0.000	0.000
279	A	301	GLY	0	0.004	0.012	25.079	0.000	0.000	0.000	0.000	0.000	0.000
280	A	302	LEU	0	-0.070	-0.034	20.483	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	303	PRO	0	0.009	0.011	23.029	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	304	ALA	0	0.025	0.004	21.962	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	305	ASP	-1	-0.875	-0.938	21.667	-0.065	-0.065	0.000	0.000	0.000	0.000
284	A	306	VAL	0	0.038	0.020	22.989	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	307	GLN	0	0.003	-0.009	17.043	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	308	ALA	0	-0.010	0.000	18.119	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	309	GLN	0	0.025	0.008	19.018	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	310	LEU	0	-0.009	-0.002	17.313	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	311	ARG	1	0.845	0.912	13.739	0.190	0.190	0.000	0.000	0.000	0.000
290	A	312	ASP	-1	-0.845	-0.915	15.498	-0.193	-0.193	0.000	0.000	0.000	0.000
291	A	313	ARG	1	0.811	0.902	17.709	0.051	0.051	0.000	0.000	0.000	0.000
292	A	314	TYR	0	-0.004	-0.036	13.741	0.011	0.011	0.000	0.000	0.000	0.000
293	A	315	ALA	0	-0.012	0.004	13.264	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	316	GLU	-1	-0.838	-0.932	14.324	-0.094	-0.094	0.000	0.000	0.000	0.000
295	A	317	LEU	0	-0.031	-0.010	16.887	0.018	0.018	0.000	0.000	0.000	0.000
296	A	318	PHE	0	0.042	0.009	11.645	0.023	0.023	0.000	0.000	0.000	0.000
297	A	319	ALA	0	-0.001	0.016	13.687	0.010	0.010	0.000	0.000	0.000	0.000
298	A	320	LEU	0	-0.078	-0.026	14.840	0.021	0.021	0.000	0.000	0.000	0.000
299	A	321	PHE	0	0.019	-0.019	14.586	0.018	0.018	0.000	0.000	0.000	0.000
300	A	322	TRP	0	0.019	0.024	10.631	0.049	0.049	0.000	0.000	0.000	0.000
301	A	323	ARG	1	0.854	0.919	14.021	0.076	0.076	0.000	0.000	0.000	0.000
302	A	324	LYS	1	0.778	0.884	17.201	0.018	0.018	0.000	0.000	0.000	0.000
303	A	325	ARG	1	0.961	0.985	14.024	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	326	ASP	-1	-0.890	-0.929	16.824	0.083	0.083	0.000	0.000	0.000	0.000
305	A	327	LYS	1	0.805	0.900	19.945	-0.016	-0.016	0.000	0.000	0.000	0.000
306	A	328	ILE	0	-0.044	-0.014	17.252	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	329	ALA	0	0.021	0.020	17.976	0.014	0.014	0.000	0.000	0.000	0.000
308	A	330	ARG	1	0.897	0.937	16.438	-0.119	-0.119	0.000	0.000	0.000	0.000
309	A	331	VAL	0	0.003	0.015	14.035	-0.030	-0.030	0.000	0.000	0.000	0.000
310	A	332	SER	0	-0.056	-0.034	14.666	0.041	0.041	0.000	0.000	0.000	0.000
311	A	333	VAL	0	0.035	0.039	14.185	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	334	TRP	0	0.024	0.012	16.758	0.032	0.032	0.000	0.000	0.000	0.000
313	A	335	GLY	0	0.004	-0.027	18.433	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	336	VAL	0	-0.032	-0.013	13.987	0.002	0.002	0.000	0.000	0.000	0.000
315	A	337	SER	0	0.012	-0.016	15.670	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	338	ASP	-1	-0.756	-0.904	17.801	0.028	0.028	0.000	0.000	0.000	0.000
317	A	339	ASP	-1	-0.937	-0.963	20.357	0.093	0.093	0.000	0.000	0.000	0.000
318	A	340	MET	0	-0.027	0.018	20.630	0.003	0.003	0.000	0.000	0.000	0.000
319	A	341	SER	0	0.026	0.022	22.116	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	342	TRP	0	0.012	-0.003	23.709	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	343	LYS	1	0.882	0.939	24.574	-0.026	-0.026	0.000	0.000	0.000	0.000
322	A	344	ASN	0	-0.026	-0.008	24.518	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	345	ASP	-1	-0.836	-0.913	28.122	0.034	0.034	0.000	0.000	0.000	0.000
324	A	346	TYR	0	-0.044	-0.007	30.243	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	347	PRO	0	-0.021	-0.036	30.164	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	348	VAL	0	-0.092	-0.047	32.972	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	349	PRO	0	0.035	0.022	33.142	0.000	0.000	0.000	0.000	0.000	0.000
328	A	350	GLY	0	0.016	0.013	33.307	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	351	ARG	1	0.796	0.885	30.534	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	352	THR	0	-0.020	-0.016	26.016	0.006	0.006	0.000	0.000	0.000	0.000
331	A	353	ASN	0	-0.001	-0.003	24.880	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	354	TYR	0	-0.046	-0.031	20.603	0.007	0.007	0.000	0.000	0.000	0.000
333	A	355	PRO	0	0.003	0.015	20.402	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	356	LEU	0	0.001	0.017	16.832	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	357	LEU	0	0.026	-0.002	11.053	-0.019	-0.019	0.000	0.000	0.000	0.000
336	A	358	PHE	0	0.001	0.004	9.327	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	359	ASP	-1	-0.799	-0.904	14.267	0.067	0.067	0.000	0.000	0.000	0.000
338	A	360	ARG	1	0.889	0.922	17.307	-0.021	-0.021	0.000	0.000	0.000	0.000
339	A	361	ASN	0	-0.053	-0.010	17.994	0.001	0.001	0.000	0.000	0.000	0.000
340	A	362	HIS	1	0.851	0.927	14.832	-0.158	-0.158	0.000	0.000	0.000	0.000
341	A	363	GLN	0	0.036	0.031	12.764	0.098	0.098	0.000	0.000	0.000	0.000
342	A	364	PRO	0	0.001	-0.014	8.881	-0.023	-0.023	0.000	0.000	0.000	0.000
343	A	365	LYS	1	0.836	0.944	10.971	-0.045	-0.045	0.000	0.000	0.000	0.000
344	A	366	PRO	0	0.025	0.002	11.234	-0.038	-0.038	0.000	0.000	0.000	0.000
345	A	367	ALA	0	0.002	0.004	12.160	-0.059	-0.059	0.000	0.000	0.000	0.000
346	A	368	LEU	0	-0.003	0.000	6.848	-0.048	-0.048	0.000	0.000	0.000	0.000
347	A	369	ASP	-1	-0.889	-0.945	6.836	-0.502	-0.502	0.000	0.000	0.000	0.000
348	A	370	ALA	0	-0.023	-0.012	7.687	-0.250	-0.250	0.000	0.000	0.000	0.000
349	A	371	VAL	0	0.003	0.009	8.238	-0.062	-0.062	0.000	0.000	0.000	0.000
350	A	372	VAL	0	-0.001	0.000	2.521	-1.052	-0.523	0.899	-0.379	-1.048	-0.002
351	A	373	ALA	0	0.006	0.012	4.707	-0.506	-0.396	-0.001	-0.006	-0.103	0.000
352	A	374	VAL	0	-0.043	-0.018	6.978	0.163	0.163	0.000	0.000	0.000	0.000
353	A	375	PRO	0	-0.023	-0.018	6.229	0.105	0.105	0.000	0.000	0.000	0.000
354	A	376	SER	0	-0.042	-0.021	7.137	0.002	0.002	0.000	0.000	0.000	0.000
355	A	377	ALA	0	-0.051	-0.001	8.848	0.099	0.099	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:THR)