FMO DATABASE

FMODB ID: 82Q5Y

Calculation Name: 3CMN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CMN

Chain ID: A

ChEMBL ID:

UniProt ID: A9WCA2

Base Structure: X-ray

Registration Date: 2023-03-14

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4772719.901158
FMO2-HF: Nuclear repulsion	4650238.694987
FMO2-HF: Total energy	-122481.206171
FMO2-MP2: Total energy	-122841.094507

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:43:LEU)

Summations of interaction energy for fragment #1(A:43:LEU)

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.
-24.285	-15.834	14.148	-7.708	-14.892	-0.079

Interaction energy analysis for fragmet #1(A:43:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.002

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	45	ASP	-1	-0.810	-0.885	3.886	0.926	2.473	-0.012	-0.712	-0.822	0.002
4	A	46	TRP	0	0.039	-0.017	5.044	0.092	0.092	0.000	0.000	0.000	0.000
5	A	47	GLU	-1	-0.917	-0.944	8.246	0.382	0.382	0.000	0.000	0.000	0.000
6	A	48	GLN	0	-0.088	-0.053	10.318	-0.057	-0.057	0.000	0.000	0.000	0.000
7	A	49	ALA	0	0.010	0.006	9.466	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	50	ARG	1	0.875	0.908	11.560	-0.132	-0.132	0.000	0.000	0.000	0.000
9	A	51	GLN	0	-0.015	-0.014	14.095	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	52	ALA	0	-0.018	-0.005	13.824	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	53	ALA	0	0.023	0.020	15.019	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	54	LEU	0	-0.002	-0.011	16.730	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	55	ARG	1	0.808	0.888	19.236	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	56	LEU	0	-0.024	-0.004	17.921	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	57	SER	0	-0.004	-0.007	20.646	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	58	GLN	0	-0.040	-0.029	22.293	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	59	TRP	0	0.030	0.018	24.128	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	60	GLU	-1	-0.796	-0.871	25.976	0.048	0.048	0.000	0.000	0.000	0.000
19	A	61	GLN	0	-0.038	-0.017	29.101	0.001	0.001	0.000	0.000	0.000	0.000
20	A	62	ALA	0	-0.069	-0.042	28.694	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	63	PRO	0	0.065	0.045	30.172	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	64	VAL	0	-0.024	-0.020	31.315	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	65	ASP	-1	-0.905	-0.945	33.922	0.003	0.003	0.000	0.000	0.000	0.000
24	A	66	ASN	0	-0.049	-0.037	37.695	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	67	ARG	1	0.823	0.864	30.402	0.003	0.003	0.000	0.000	0.000	0.000
26	A	68	ALA	0	0.001	0.006	37.327	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	69	PHE	0	0.072	0.022	40.343	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	70	ARG	1	0.800	0.861	37.202	0.015	0.015	0.000	0.000	0.000	0.000
29	A	71	ARG	1	0.854	0.925	33.520	0.018	0.018	0.000	0.000	0.000	0.000
30	A	72	GLU	-1	-0.895	-0.943	38.479	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	73	GLN	0	-0.087	-0.048	40.318	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	74	TYR	0	0.074	0.011	34.694	0.000	0.000	0.000	0.000	0.000	0.000
33	A	75	ALA	0	-0.003	0.010	38.432	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	76	ARG	1	0.858	0.908	40.015	0.019	0.019	0.000	0.000	0.000	0.000
35	A	77	MET	0	-0.053	0.006	39.312	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	78	VAL	0	0.033	0.020	35.755	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	79	ALA	0	-0.022	0.000	38.825	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	80	LEU	0	-0.029	-0.006	42.163	0.000	0.000	0.000	0.000	0.000	0.000
39	A	81	SER	0	0.000	-0.030	38.473	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	82	GLU	-1	-0.796	-0.908	37.837	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	83	PRO	0	-0.030	-0.023	39.703	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	84	LEU	0	-0.016	-0.011	43.124	0.000	0.000	0.000	0.000	0.000	0.000
43	A	85	ILE	0	-0.004	0.001	36.945	0.000	0.000	0.000	0.000	0.000	0.000
44	A	86	ALA	0	-0.009	-0.008	40.423	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	87	ASP	-1	-1.000	-0.993	41.347	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	88	TYR	0	-0.027	-0.028	40.653	0.000	0.000	0.000	0.000	0.000	0.000
47	A	89	LEU	0	-0.030	-0.010	36.738	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	90	GLY	0	-0.020	0.005	40.832	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	91	VAL	0	-0.056	-0.019	37.467	0.000	0.000	0.000	0.000	0.000	0.000
50	A	92	ARG	1	0.940	0.949	39.016	0.051	0.051	0.000	0.000	0.000	0.000
51	A	93	LEU	0	0.055	0.039	33.174	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	94	PRO	0	-0.035	-0.017	32.589	0.005	0.005	0.000	0.000	0.000	0.000
53	A	95	GLU	-1	-0.947	-0.975	31.491	-0.063	-0.063	0.000	0.000	0.000	0.000
54	A	96	PRO	0	0.018	0.004	34.568	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	97	VAL	0	-0.018	0.000	34.010	0.000	0.000	0.000	0.000	0.000	0.000
56	A	98	SER	0	-0.065	-0.028	34.847	0.005	0.005	0.000	0.000	0.000	0.000
57	A	99	ARG	1	0.902	0.949	30.356	0.038	0.038	0.000	0.000	0.000	0.000
58	A	100	ILE	0	0.040	0.035	32.833	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	101	PHE	0	-0.028	-0.026	29.298	0.009	0.009	0.000	0.000	0.000	0.000
60	A	102	VAL	0	0.016	0.022	30.832	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	103	PHE	0	0.010	0.002	24.571	0.006	0.006	0.000	0.000	0.000	0.000
62	A	104	ASP	-1	-0.748	-0.895	26.997	0.002	0.002	0.000	0.000	0.000	0.000
63	A	105	ARG	1	0.846	0.919	24.233	0.004	0.004	0.000	0.000	0.000	0.000
64	A	106	ARG	1	0.844	0.903	21.775	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	107	GLU	-1	-0.800	-0.867	22.324	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	108	TRP	0	0.018	0.022	18.504	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	109	LEU	0	0.002	0.006	17.566	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	110	GLU	-1	-0.824	-0.871	18.138	0.032	0.032	0.000	0.000	0.000	0.000
69	A	111	ALA	0	-0.027	-0.007	18.833	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	112	ASN	0	-0.009	0.004	18.264	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	113	ILE	0	-0.004	0.011	12.723	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	114	VAL	0	0.019	0.018	12.813	-0.057	-0.057	0.000	0.000	0.000	0.000
73	A	115	SER	0	0.040	0.017	13.092	-0.059	-0.059	0.000	0.000	0.000	0.000
74	A	116	PHE	0	0.029	0.001	11.278	-0.060	-0.060	0.000	0.000	0.000	0.000
75	A	117	SER	0	-0.008	-0.029	8.570	-0.057	-0.057	0.000	0.000	0.000	0.000
76	A	118	GLN	0	0.002	0.007	8.556	-0.246	-0.246	0.000	0.000	0.000	0.000
77	A	119	LEU	0	-0.008	0.013	10.449	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	120	PHE	0	0.030	-0.003	4.921	0.031	0.031	0.000	0.000	0.000	0.000
79	A	121	ARG	1	0.895	0.953	5.443	0.180	0.180	0.000	0.000	0.000	0.000
80	A	122	PRO	0	0.042	0.028	7.095	-0.248	-0.248	0.000	0.000	0.000	0.000
81	A	123	ILE	0	0.006	0.008	2.582	-0.522	-0.126	0.491	-0.149	-0.738	0.000
82	A	124	GLU	-1	-0.786	-0.903	2.004	-14.422	-13.143	9.318	-4.654	-5.944	-0.058
83	A	125	GLU	-1	-0.875	-0.930	3.599	-1.284	-1.215	0.013	0.225	-0.307	0.000
84	A	126	MET	0	-0.040	-0.018	6.028	0.258	0.258	0.000	0.000	0.000	0.000
85	A	127	TYR	0	-0.051	-0.024	2.357	-4.662	-1.116	3.984	-1.978	-5.552	-0.023
86	A	128	GLU	-1	-0.938	-0.969	4.175	-0.877	-0.472	0.000	-0.116	-0.288	0.000
87	A	129	LYS	1	0.743	0.881	6.403	1.460	1.460	0.000	0.000	0.000	0.000
88	A	145	SER	0	0.009	0.001	5.751	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	146	SER	0	0.125	0.057	3.544	-0.933	-0.548	0.010	-0.137	-0.258	0.000
90	A	147	LYS	1	0.879	0.925	4.936	-1.042	-1.010	-0.001	-0.009	-0.023	0.000
91	A	148	LEU	0	0.016	0.003	8.271	-0.146	-0.146	0.000	0.000	0.000	0.000
92	A	149	LEU	0	0.028	0.031	2.882	-0.935	-0.143	0.345	-0.178	-0.960	0.000
93	A	150	GLY	0	0.044	0.029	6.585	-0.124	-0.124	0.000	0.000	0.000	0.000
94	A	151	VAL	0	-0.033	-0.030	8.338	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	152	GLN	0	-0.053	-0.029	9.277	-0.062	-0.062	0.000	0.000	0.000	0.000
96	A	153	ILE	0	0.033	0.020	5.824	0.001	0.001	0.000	0.000	0.000	0.000
97	A	154	GLY	0	0.028	0.014	9.979	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	155	GLY	0	0.005	-0.002	12.530	0.002	0.002	0.000	0.000	0.000	0.000
99	A	156	LEU	0	-0.014	-0.014	11.840	0.000	0.000	0.000	0.000	0.000	0.000
100	A	157	LEU	0	0.007	0.013	13.703	0.006	0.006	0.000	0.000	0.000	0.000
101	A	158	GLY	0	0.042	0.010	15.522	0.009	0.009	0.000	0.000	0.000	0.000
102	A	159	TYR	0	-0.014	-0.020	17.984	0.004	0.004	0.000	0.000	0.000	0.000
103	A	160	LEU	0	-0.008	0.001	16.393	0.003	0.003	0.000	0.000	0.000	0.000
104	A	161	ALA	0	0.046	0.030	19.761	0.005	0.005	0.000	0.000	0.000	0.000
105	A	162	GLN	0	-0.148	-0.069	21.636	0.003	0.003	0.000	0.000	0.000	0.000
106	A	163	ARG	1	0.813	0.892	23.018	0.054	0.054	0.000	0.000	0.000	0.000
107	A	164	VAL	0	0.006	0.031	22.771	0.001	0.001	0.000	0.000	0.000	0.000
108	A	165	LEU	0	-0.038	-0.029	24.857	0.011	0.011	0.000	0.000	0.000	0.000
109	A	166	GLY	0	0.040	0.014	26.822	0.007	0.007	0.000	0.000	0.000	0.000
110	A	167	GLN	0	-0.033	-0.023	24.788	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	168	TYR	0	-0.061	-0.041	23.750	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	169	ASP	-1	-0.786	-0.902	23.775	-0.077	-0.077	0.000	0.000	0.000	0.000
113	A	170	LEU	0	-0.063	-0.025	18.212	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	171	SER	0	0.049	-0.005	20.192	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	172	LEU	0	-0.013	-0.008	13.746	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	173	LEU	0	-0.070	-0.035	15.921	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	174	SER	0	-0.016	-0.006	18.796	0.018	0.018	0.000	0.000	0.000	0.000
118	A	175	ALA	0	0.004	0.004	18.913	0.011	0.011	0.000	0.000	0.000	0.000
119	A	176	GLU	-1	-0.859	-0.919	20.971	-0.131	-0.131	0.000	0.000	0.000	0.000
120	A	177	ALA	0	-0.022	-0.008	21.294	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	178	THR	0	-0.063	-0.031	23.575	0.007	0.007	0.000	0.000	0.000	0.000
122	A	179	GLY	0	0.121	0.076	26.523	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	180	GLY	0	0.020	0.013	29.743	0.003	0.003	0.000	0.000	0.000	0.000
124	A	181	SER	0	-0.141	-0.081	29.682	0.008	0.008	0.000	0.000	0.000	0.000
125	A	182	LEU	0	0.064	0.034	29.773	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	183	TYR	0	-0.019	-0.028	22.239	0.010	0.010	0.000	0.000	0.000	0.000
127	A	184	PHE	0	0.070	0.030	29.054	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	185	VAL	0	-0.040	-0.013	25.704	0.007	0.007	0.000	0.000	0.000	0.000
129	A	186	GLU	-1	-0.706	-0.858	29.165	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	187	PRO	0	-0.019	0.006	30.051	0.001	0.001	0.000	0.000	0.000	0.000
131	A	188	ASN	0	-0.002	-0.006	25.860	0.010	0.010	0.000	0.000	0.000	0.000
132	A	189	ILE	0	-0.009	0.021	30.305	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	190	ALA	0	0.017	0.004	33.012	0.000	0.000	0.000	0.000	0.000	0.000
134	A	191	ARG	1	0.868	0.945	31.476	0.006	0.006	0.000	0.000	0.000	0.000
135	A	192	VAL	0	0.006	-0.004	31.071	0.001	0.001	0.000	0.000	0.000	0.000
136	A	193	GLN	0	0.033	0.015	34.086	0.000	0.000	0.000	0.000	0.000	0.000
137	A	194	GLN	0	-0.040	-0.026	37.550	0.000	0.000	0.000	0.000	0.000	0.000
138	A	195	GLN	0	-0.064	-0.041	32.334	0.001	0.001	0.000	0.000	0.000	0.000
139	A	196	LEU	0	-0.021	0.005	34.940	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	197	GLY	0	-0.019	0.003	39.003	0.000	0.000	0.000	0.000	0.000	0.000
141	A	198	LEU	0	-0.028	-0.006	37.957	0.000	0.000	0.000	0.000	0.000	0.000
142	A	199	SER	0	-0.017	-0.039	41.920	0.002	0.002	0.000	0.000	0.000	0.000
143	A	200	ASP	-1	-0.815	-0.895	41.367	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	201	GLU	-1	-0.726	-0.838	41.005	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	202	ASP	-1	-0.792	-0.858	41.788	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	203	PHE	0	0.023	0.004	33.945	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	204	ARG	1	0.784	0.891	36.791	0.019	0.019	0.000	0.000	0.000	0.000
148	A	205	LEU	0	0.035	0.024	37.451	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	206	TRP	0	-0.036	-0.041	33.468	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	207	ILE	0	0.005	-0.006	32.185	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	208	THR	0	-0.033	-0.035	33.769	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	209	LEU	0	0.013	0.010	35.327	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	210	HIS	0	0.045	0.031	29.276	0.000	0.000	0.000	0.000	0.000	0.000
154	A	211	GLU	-1	-0.827	-0.898	28.621	-0.081	-0.081	0.000	0.000	0.000	0.000
155	A	212	MET	0	-0.029	0.002	31.267	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	213	THR	0	-0.031	-0.028	33.622	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	214	HIS	1	0.783	0.866	27.883	0.084	0.084	0.000	0.000	0.000	0.000
158	A	215	ALA	0	0.051	0.029	29.410	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	216	PHE	0	-0.032	-0.026	30.540	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	217	GLU	-1	-0.805	-0.917	30.398	-0.085	-0.085	0.000	0.000	0.000	0.000
161	A	218	PHE	0	0.003	-0.007	23.562	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	219	GLU	-1	-0.836	-0.911	28.074	-0.103	-0.103	0.000	0.000	0.000	0.000
163	A	220	ALA	0	-0.060	-0.026	30.304	0.003	0.003	0.000	0.000	0.000	0.000
164	A	221	TYR	0	-0.014	-0.001	31.819	0.005	0.005	0.000	0.000	0.000	0.000
165	A	222	PRO	0	0.004	-0.008	30.205	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	223	TRP	0	0.012	0.013	28.511	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	224	VAL	0	-0.016	0.006	26.578	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	225	ARG	1	0.816	0.906	23.836	0.116	0.116	0.000	0.000	0.000	0.000
169	A	226	THR	0	0.021	0.017	22.869	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	227	TYR	0	0.087	0.049	23.052	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	228	PHE	0	-0.031	-0.021	18.778	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	229	ARG	0	0.016	-0.015	18.662	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	230	GLU	-1	-0.910	-0.964	18.643	-0.189	-0.189	0.000	0.000	0.000	0.000
174	A	231	LEU	0	-0.052	-0.029	20.003	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	232	LEU	0	-0.041	-0.022	14.840	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	233	GLU	-1	-0.911	-0.959	15.087	-0.446	-0.446	0.000	0.000	0.000	0.000
177	A	234	GLN	0	-0.061	-0.031	16.122	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	235	ASN	0	-0.038	-0.021	12.716	0.044	0.044	0.000	0.000	0.000	0.000
179	A	236	PHE	0	-0.013	-0.015	9.785	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	237	ALA	0	0.005	0.027	12.907	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	238	LEU	0	-0.068	-0.030	12.450	0.004	0.004	0.000	0.000	0.000	0.000
182	A	276	THR	0	0.080	0.046	19.737	0.008	0.008	0.000	0.000	0.000	0.000
183	A	277	PRO	0	0.001	0.001	22.022	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	278	GLU	-1	-0.837	-0.923	21.290	-0.158	-0.158	0.000	0.000	0.000	0.000
185	A	279	GLN	0	0.015	0.008	14.346	0.013	0.013	0.000	0.000	0.000	0.000
186	A	280	ARG	1	0.842	0.895	19.933	0.141	0.141	0.000	0.000	0.000	0.000
187	A	281	ALA	0	0.012	0.012	22.544	0.006	0.006	0.000	0.000	0.000	0.000
188	A	282	VAL	0	0.012	0.014	18.511	0.007	0.007	0.000	0.000	0.000	0.000
189	A	283	PHE	0	-0.017	-0.017	15.966	0.006	0.006	0.000	0.000	0.000	0.000
190	A	284	ASP	-1	-0.870	-0.944	21.199	-0.109	-0.109	0.000	0.000	0.000	0.000
191	A	285	ARG	1	0.866	0.906	24.213	0.138	0.138	0.000	0.000	0.000	0.000
192	A	286	ILE	0	0.029	0.028	18.278	0.005	0.005	0.000	0.000	0.000	0.000
193	A	287	GLN	0	-0.018	-0.011	22.345	0.003	0.003	0.000	0.000	0.000	0.000
194	A	288	ALA	0	0.002	-0.014	24.281	0.008	0.008	0.000	0.000	0.000	0.000
195	A	289	LEU	0	0.032	0.033	23.741	0.008	0.008	0.000	0.000	0.000	0.000
196	A	290	MET	0	0.016	0.007	22.271	0.001	0.001	0.000	0.000	0.000	0.000
197	A	291	SER	0	-0.068	-0.032	25.500	0.011	0.011	0.000	0.000	0.000	0.000
198	A	292	LEU	0	0.009	0.001	28.542	0.008	0.008	0.000	0.000	0.000	0.000
199	A	293	ILE	0	0.021	0.021	26.132	0.007	0.007	0.000	0.000	0.000	0.000
200	A	294	GLU	-1	-0.813	-0.888	27.508	-0.084	-0.084	0.000	0.000	0.000	0.000
201	A	295	GLY	0	-0.028	-0.013	30.199	0.007	0.007	0.000	0.000	0.000	0.000
202	A	296	TYR	0	0.007	-0.011	33.229	0.006	0.006	0.000	0.000	0.000	0.000
203	A	297	GLY	0	0.088	0.045	32.957	0.005	0.005	0.000	0.000	0.000	0.000
204	A	298	ASN	0	-0.031	-0.030	33.758	0.003	0.003	0.000	0.000	0.000	0.000
205	A	299	HIS	0	-0.002	0.019	35.843	0.004	0.004	0.000	0.000	0.000	0.000
206	A	300	VAL	0	0.037	0.018	37.300	0.004	0.004	0.000	0.000	0.000	0.000
207	A	301	MET	0	-0.015	0.015	35.865	0.004	0.004	0.000	0.000	0.000	0.000
208	A	302	ASN	0	-0.070	-0.050	38.960	0.007	0.007	0.000	0.000	0.000	0.000
209	A	303	ALA	0	-0.016	0.007	41.776	0.003	0.003	0.000	0.000	0.000	0.000
210	A	304	VAL	0	-0.021	-0.017	41.329	0.003	0.003	0.000	0.000	0.000	0.000
211	A	305	GLY	0	0.044	0.014	41.485	0.002	0.002	0.000	0.000	0.000	0.000
212	A	306	ARG	1	0.854	0.923	42.374	0.039	0.039	0.000	0.000	0.000	0.000
213	A	307	ARG	1	0.908	0.961	45.215	0.034	0.034	0.000	0.000	0.000	0.000
214	A	308	LEU	0	-0.042	-0.027	44.737	0.001	0.001	0.000	0.000	0.000	0.000
215	A	309	LEU	0	-0.022	0.021	41.023	0.001	0.001	0.000	0.000	0.000	0.000
216	A	310	PRO	0	0.014	0.015	45.487	0.000	0.000	0.000	0.000	0.000	0.000
217	A	311	SER	0	-0.061	-0.051	44.526	0.000	0.000	0.000	0.000	0.000	0.000
218	A	312	PHE	0	0.049	0.011	40.157	0.000	0.000	0.000	0.000	0.000	0.000
219	A	313	ASN	0	-0.002	0.000	42.082	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	314	GLN	0	0.074	0.025	42.810	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	315	ILE	0	0.016	0.012	38.202	0.000	0.000	0.000	0.000	0.000	0.000
222	A	316	GLU	-1	-0.776	-0.886	37.052	-0.049	-0.049	0.000	0.000	0.000	0.000
223	A	317	GLN	0	-0.084	-0.051	38.024	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	318	GLN	0	-0.030	-0.001	38.494	0.000	0.000	0.000	0.000	0.000	0.000
225	A	319	ILE	0	-0.018	0.001	33.028	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	320	ALA	0	0.056	0.040	33.378	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	321	GLN	0	-0.061	-0.031	31.766	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	322	ARG	1	0.901	0.939	27.804	0.042	0.042	0.000	0.000	0.000	0.000
229	A	323	GLN	0	0.054	0.016	28.601	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	324	ARG	1	0.902	0.945	27.999	0.046	0.046	0.000	0.000	0.000	0.000
231	A	325	GLN	0	0.003	-0.003	25.924	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	326	ARG	1	0.783	0.885	23.111	0.103	0.103	0.000	0.000	0.000	0.000
233	A	327	THR	0	0.036	0.019	22.999	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	328	MET	0	-0.058	-0.033	22.272	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	329	LEU	0	-0.011	-0.005	19.748	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	330	ASP	-1	-0.726	-0.826	18.300	-0.178	-0.178	0.000	0.000	0.000	0.000
237	A	331	GLN	0	-0.008	0.006	17.661	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	332	MET	0	-0.049	-0.004	15.138	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	333	VAL	0	0.042	0.016	13.515	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	334	PHE	0	0.032	0.012	12.770	-0.046	-0.046	0.000	0.000	0.000	0.000
241	A	335	ARG	1	0.766	0.875	12.725	0.133	0.133	0.000	0.000	0.000	0.000
242	A	336	LEU	0	-0.062	-0.028	9.435	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	337	THR	0	-0.024	-0.029	8.316	-0.052	-0.052	0.000	0.000	0.000	0.000
244	A	338	GLY	0	0.034	0.027	9.004	-0.075	-0.075	0.000	0.000	0.000	0.000
245	A	339	LEU	0	-0.027	-0.007	10.052	0.024	0.024	0.000	0.000	0.000	0.000
246	A	340	ASP	-1	-0.857	-0.927	13.865	-0.162	-0.162	0.000	0.000	0.000	0.000
247	A	341	LEU	0	-0.035	-0.002	15.487	0.027	0.027	0.000	0.000	0.000	0.000
248	A	342	LYS	1	0.916	0.935	18.956	0.101	0.101	0.000	0.000	0.000	0.000
249	A	343	LEU	0	0.008	0.013	20.873	0.007	0.007	0.000	0.000	0.000	0.000
250	A	344	ALA	0	-0.017	-0.005	23.735	0.007	0.007	0.000	0.000	0.000	0.000
251	A	345	GLN	0	-0.007	0.003	27.479	0.004	0.004	0.000	0.000	0.000	0.000
252	A	346	TYR	0	0.052	-0.013	29.275	0.001	0.001	0.000	0.000	0.000	0.000
253	A	347	GLN	0	-0.059	-0.027	31.923	0.001	0.001	0.000	0.000	0.000	0.000
254	A	348	GLN	0	-0.020	-0.013	30.579	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	349	GLY	0	0.101	0.053	32.169	0.001	0.001	0.000	0.000	0.000	0.000
256	A	350	GLU	-1	-0.763	-0.853	33.097	-0.053	-0.053	0.000	0.000	0.000	0.000
257	A	351	ALA	0	-0.017	-0.005	35.885	0.002	0.002	0.000	0.000	0.000	0.000
258	A	352	PHE	0	0.004	0.002	35.516	0.002	0.002	0.000	0.000	0.000	0.000
259	A	353	VAL	0	0.045	0.024	35.777	0.002	0.002	0.000	0.000	0.000	0.000
260	A	354	ASN	0	-0.041	-0.040	38.571	0.003	0.003	0.000	0.000	0.000	0.000
261	A	355	ALA	0	-0.021	-0.004	41.102	0.003	0.003	0.000	0.000	0.000	0.000
262	A	356	VAL	0	-0.014	-0.012	39.882	0.002	0.002	0.000	0.000	0.000	0.000
263	A	357	VAL	0	-0.023	-0.001	41.659	0.002	0.002	0.000	0.000	0.000	0.000
264	A	358	ALA	0	-0.031	-0.014	44.229	0.002	0.002	0.000	0.000	0.000	0.000
265	A	359	ALA	0	-0.042	-0.014	46.059	0.002	0.002	0.000	0.000	0.000	0.000
266	A	360	ARG	1	0.774	0.863	45.745	0.048	0.048	0.000	0.000	0.000	0.000
267	A	361	GLY	0	0.033	0.028	46.929	0.000	0.000	0.000	0.000	0.000	0.000
268	A	362	ILE	0	0.024	-0.006	41.091	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	363	GLN	0	0.024	0.018	42.856	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	364	PHE	0	-0.043	0.003	42.798	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	365	ALA	0	0.036	0.006	39.951	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	366	SER	0	-0.023	-0.025	38.960	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	367	ARG	1	0.926	0.953	38.685	0.053	0.053	0.000	0.000	0.000	0.000
274	A	368	VAL	0	-0.062	-0.016	33.867	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	369	TRP	0	0.009	-0.002	30.499	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	370	GLU	-1	-0.870	-0.913	34.847	-0.069	-0.069	0.000	0.000	0.000	0.000
277	A	371	ARG	1	0.746	0.846	33.004	0.074	0.074	0.000	0.000	0.000	0.000
278	A	372	PRO	0	0.061	0.028	28.580	0.003	0.003	0.000	0.000	0.000	0.000
279	A	373	GLU	-1	-0.816	-0.899	30.615	-0.115	-0.115	0.000	0.000	0.000	0.000
280	A	374	ASN	0	-0.026	0.002	33.054	0.002	0.002	0.000	0.000	0.000	0.000
281	A	375	LEU	0	0.036	0.030	28.413	0.004	0.004	0.000	0.000	0.000	0.000
282	A	376	PRO	0	-0.054	-0.011	32.114	0.002	0.002	0.000	0.000	0.000	0.000
283	A	377	SER	0	0.059	0.027	30.273	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	378	MET	0	-0.009	-0.020	27.474	0.005	0.005	0.000	0.000	0.000	0.000
285	A	379	ASP	-1	-0.861	-0.912	30.631	-0.080	-0.080	0.000	0.000	0.000	0.000
286	A	380	GLU	-1	-0.787	-0.854	33.924	-0.076	-0.076	0.000	0.000	0.000	0.000
287	A	381	ILE	0	-0.018	-0.006	30.530	0.004	0.004	0.000	0.000	0.000	0.000
288	A	382	ARG	1	0.781	0.879	29.904	0.090	0.090	0.000	0.000	0.000	0.000
289	A	383	ASN	0	-0.066	-0.029	35.982	0.004	0.004	0.000	0.000	0.000	0.000
290	A	384	PRO	0	0.075	0.040	38.315	0.000	0.000	0.000	0.000	0.000	0.000
291	A	385	GLY	0	-0.009	0.001	39.822	0.000	0.000	0.000	0.000	0.000	0.000
292	A	386	GLN	0	-0.042	-0.028	36.801	0.003	0.003	0.000	0.000	0.000	0.000
293	A	387	TRP	0	0.021	0.004	36.145	0.003	0.003	0.000	0.000	0.000	0.000
294	A	388	ILE	0	-0.020	-0.007	39.548	0.001	0.001	0.000	0.000	0.000	0.000
295	A	389	VAL	0	-0.017	-0.015	43.051	0.001	0.001	0.000	0.000	0.000	0.000
296	A	390	ARG	1	0.742	0.827	34.662	0.084	0.084	0.000	0.000	0.000	0.000
297	A	391	MET	0	0.028	0.018	38.654	0.000	0.000	0.000	0.000	0.000	0.000
298	A	392	ASP	-1	-0.810	-0.879	42.013	-0.048	-0.048	0.000	0.000	0.000	0.000
299	A	393	ARG	1	0.851	0.937	43.795	0.056	0.056	0.000	0.000	0.000	0.000
300	A	394	GLU	-1	-0.777	-0.859	39.369	-0.072	-0.072	0.000	0.000	0.000	0.000
301	A	395	GLY	0	-0.069	-0.036	43.439	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:LEU)