FMO DATABASE

FMODB ID: 2NR7R

Calculation Name: 3CN5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CN5

Chain ID: A

ChEMBL ID:

UniProt ID: Q41372

Base Structure: X-ray

Registration Date: 2023-09-22

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	237
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2780249.118115
FMO2-HF: Nuclear repulsion	2693132.718875
FMO2-HF: Total energy	-87116.39924
FMO2-MP2: Total energy	-87372.981509

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:32:LEU)

Summations of interaction energy for fragment #1(A:32: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.
-22.582	-16.477	6.052	-4.947	-7.21	0.035

Interaction energy analysis for fragmet #1(A:32:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / q_NPA : 0.007

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	34	LEU	0	0.002	0.016	2.790	-5.197	-1.406	1.005	-2.049	-2.747	0.021
4	A	35	TRP	0	0.057	0.010	2.074	-9.991	-7.926	5.041	-2.839	-4.267	0.014
5	A	36	SER	0	-0.104	-0.103	3.894	-2.223	-1.974	0.006	-0.059	-0.196	0.000
6	A	37	PHE	0	-0.020	0.005	6.251	-0.821	-0.821	0.000	0.000	0.000	0.000
7	A	38	TRP	0	0.056	0.011	6.698	-0.815	-0.815	0.000	0.000	0.000	0.000
8	A	39	ARG	1	0.934	0.961	5.599	-1.244	-1.244	0.000	0.000	0.000	0.000
9	A	40	ALA	0	0.011	0.025	9.815	-0.258	-0.258	0.000	0.000	0.000	0.000
10	A	41	ALA	0	0.021	0.008	11.734	-0.178	-0.178	0.000	0.000	0.000	0.000
11	A	42	ILE	0	0.003	0.002	11.226	-0.131	-0.131	0.000	0.000	0.000	0.000
12	A	43	ALA	0	0.000	0.002	13.893	-0.107	-0.107	0.000	0.000	0.000	0.000
13	A	44	GLU	-1	-0.697	-0.795	15.810	0.359	0.359	0.000	0.000	0.000	0.000
14	A	45	PHE	0	-0.025	0.013	17.279	-0.060	-0.060	0.000	0.000	0.000	0.000
15	A	46	ILE	0	0.028	0.008	17.995	-0.051	-0.051	0.000	0.000	0.000	0.000
16	A	47	ALA	0	0.020	0.015	19.815	-0.043	-0.043	0.000	0.000	0.000	0.000
17	A	48	THR	0	0.005	-0.027	21.677	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	49	LEU	0	-0.010	0.008	22.991	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	50	LEU	0	-0.007	-0.019	23.175	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	51	PHE	0	-0.013	-0.004	25.808	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	52	LEU	0	-0.038	-0.008	27.513	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	53	TYR	0	0.003	0.014	28.859	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	54	ILE	0	0.031	0.005	29.909	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	55	THR	0	-0.033	-0.017	31.683	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	56	VAL	0	0.030	0.012	33.436	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	57	ALA	0	0.011	0.013	34.695	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	58	THR	0	-0.032	-0.015	35.932	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	59	VAL	0	-0.027	-0.016	37.948	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	60	ILE	0	-0.035	-0.019	38.845	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	61	GLY	0	0.008	-0.006	40.465	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	62	HIS	0	0.009	0.000	42.244	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	63	SER	0	-0.047	-0.028	43.553	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	64	LYS	1	0.925	0.953	43.795	-0.078	-0.078	0.000	0.000	0.000	0.000
34	A	65	GLU	-1	-0.956	-0.966	46.981	0.061	0.061	0.000	0.000	0.000	0.000
35	A	66	THR	0	-0.029	-0.012	48.991	0.000	0.000	0.000	0.000	0.000	0.000
36	A	67	VAL	0	-0.008	0.006	52.719	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	68	VAL	0	0.044	0.007	52.682	0.002	0.002	0.000	0.000	0.000	0.000
38	A	69	CYS	0	-0.075	-0.047	51.552	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	70	GLY	0	0.062	0.052	50.816	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	71	SER	0	-0.011	0.004	45.984	0.001	0.001	0.000	0.000	0.000	0.000
41	A	72	VAL	0	-0.005	-0.010	41.374	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	73	GLY	0	0.046	0.029	44.717	0.000	0.000	0.000	0.000	0.000	0.000
43	A	74	LEU	0	0.037	-0.016	43.877	0.004	0.004	0.000	0.000	0.000	0.000
44	A	75	LEU	0	0.008	0.021	42.798	0.005	0.005	0.000	0.000	0.000	0.000
45	A	76	GLY	0	0.056	0.022	41.367	0.003	0.003	0.000	0.000	0.000	0.000
46	A	77	ILE	0	0.003	0.003	38.797	0.006	0.006	0.000	0.000	0.000	0.000
47	A	78	ALA	0	-0.015	-0.009	37.871	0.008	0.008	0.000	0.000	0.000	0.000
48	A	79	TRP	0	0.001	-0.002	36.740	0.008	0.008	0.000	0.000	0.000	0.000
49	A	80	ALA	0	0.016	0.028	35.193	0.006	0.006	0.000	0.000	0.000	0.000
50	A	81	PHE	0	-0.034	-0.032	32.734	0.011	0.011	0.000	0.000	0.000	0.000
51	A	82	GLY	0	0.006	0.000	32.109	0.010	0.010	0.000	0.000	0.000	0.000
52	A	83	GLY	0	0.020	0.000	31.981	0.005	0.005	0.000	0.000	0.000	0.000
53	A	84	MET	0	0.000	0.002	27.729	0.002	0.002	0.000	0.000	0.000	0.000
54	A	85	ILE	0	-0.004	0.013	27.249	0.014	0.014	0.000	0.000	0.000	0.000
55	A	86	PHE	0	0.009	0.005	26.993	0.011	0.011	0.000	0.000	0.000	0.000
56	A	87	VAL	0	0.034	0.014	26.202	0.006	0.006	0.000	0.000	0.000	0.000
57	A	88	LEU	0	0.005	-0.001	23.425	0.010	0.010	0.000	0.000	0.000	0.000
58	A	89	VAL	0	0.001	0.005	22.303	0.026	0.026	0.000	0.000	0.000	0.000
59	A	90	TYR	0	-0.033	-0.015	22.272	0.012	0.012	0.000	0.000	0.000	0.000
60	A	91	CYS	0	-0.056	-0.020	20.794	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	92	THR	0	-0.016	-0.013	17.894	0.022	0.022	0.000	0.000	0.000	0.000
62	A	93	ALA	0	0.043	0.039	17.453	0.057	0.057	0.000	0.000	0.000	0.000
63	A	94	GLY	0	0.020	0.002	16.763	0.020	0.020	0.000	0.000	0.000	0.000
64	A	95	ILE	0	-0.084	-0.038	12.239	0.035	0.035	0.000	0.000	0.000	0.000
65	A	96	SER	0	-0.060	-0.092	12.757	0.123	0.123	0.000	0.000	0.000	0.000
66	A	97	GLY	0	0.057	0.040	15.087	0.030	0.030	0.000	0.000	0.000	0.000
67	A	98	GLY	0	-0.042	-0.005	18.243	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	99	HIS	0	-0.004	-0.008	19.420	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	100	ILE	0	-0.009	-0.008	21.386	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	101	ASN	0	0.017	-0.010	23.279	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	102	PRO	0	0.046	0.032	24.121	0.006	0.006	0.000	0.000	0.000	0.000
72	A	103	ALA	0	0.032	0.012	25.182	0.003	0.003	0.000	0.000	0.000	0.000
73	A	104	VAL	0	0.001	0.016	23.823	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	105	THR	0	-0.022	-0.027	20.176	0.003	0.003	0.000	0.000	0.000	0.000
75	A	106	PHE	0	-0.015	0.000	22.799	0.008	0.008	0.000	0.000	0.000	0.000
76	A	107	GLY	0	0.049	0.023	25.317	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	108	LEU	0	-0.001	-0.013	21.826	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	109	PHE	0	-0.039	-0.012	21.259	0.000	0.000	0.000	0.000	0.000	0.000
79	A	110	LEU	0	-0.002	0.011	23.006	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	111	ALA	0	-0.065	-0.016	25.495	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	112	ARG	1	0.901	0.942	22.089	-0.199	-0.199	0.000	0.000	0.000	0.000
82	A	113	LYS	1	0.956	0.984	20.374	-0.182	-0.182	0.000	0.000	0.000	0.000
83	A	114	VAL	0	-0.020	-0.010	17.149	0.042	0.042	0.000	0.000	0.000	0.000
84	A	115	GLU	-1	-0.898	-0.950	13.750	0.565	0.565	0.000	0.000	0.000	0.000
85	A	116	LEU	0	0.041	0.012	17.363	0.045	0.045	0.000	0.000	0.000	0.000
86	A	117	LEU	0	0.053	0.016	13.645	0.001	0.001	0.000	0.000	0.000	0.000
87	A	118	ARG	1	0.941	0.972	10.168	-1.065	-1.065	0.000	0.000	0.000	0.000
88	A	119	ALA	0	0.024	0.011	15.150	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	120	LEU	0	0.006	-0.001	18.743	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	121	VAL	0	0.015	0.014	13.589	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	122	TYR	0	-0.050	-0.039	13.769	0.062	0.062	0.000	0.000	0.000	0.000
92	A	123	MET	0	-0.012	0.007	18.114	-0.047	-0.047	0.000	0.000	0.000	0.000
93	A	124	ILE	0	0.027	0.021	19.409	-0.037	-0.037	0.000	0.000	0.000	0.000
94	A	125	ALA	0	0.003	0.002	17.108	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	126	GLN	0	-0.009	-0.034	19.245	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	127	CYS	0	-0.021	-0.014	22.164	-0.042	-0.042	0.000	0.000	0.000	0.000
97	A	128	LEU	0	0.009	0.006	20.174	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	129	GLY	0	0.036	0.018	22.467	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	130	ALA	0	0.002	-0.009	23.306	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	131	ILE	0	0.001	0.005	26.642	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	132	CYS	0	-0.025	-0.009	24.776	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	133	GLY	0	0.015	0.019	26.965	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	134	VAL	0	-0.004	-0.012	28.422	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	135	GLY	0	0.019	0.009	30.580	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	136	LEU	0	-0.012	-0.007	27.359	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	137	VAL	0	0.007	0.015	31.672	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	138	LYS	1	0.890	0.949	34.557	-0.131	-0.131	0.000	0.000	0.000	0.000
108	A	139	ALA	0	-0.035	-0.022	33.993	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	140	PHE	0	-0.013	-0.006	32.329	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	141	MET	0	-0.008	0.011	37.215	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	142	LYS	1	0.990	1.002	40.224	-0.096	-0.096	0.000	0.000	0.000	0.000
112	A	143	GLY	0	-0.017	-0.007	41.117	0.000	0.000	0.000	0.000	0.000	0.000
113	A	144	PRO	0	0.060	0.014	42.751	0.000	0.000	0.000	0.000	0.000	0.000
114	A	145	TYR	0	0.009	0.015	36.299	0.000	0.000	0.000	0.000	0.000	0.000
115	A	146	ASN	0	-0.009	-0.029	41.151	0.006	0.006	0.000	0.000	0.000	0.000
116	A	147	GLN	0	0.003	0.015	43.232	0.001	0.001	0.000	0.000	0.000	0.000
117	A	148	PHE	0	-0.012	-0.004	43.971	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	149	GLY	0	0.024	0.024	42.990	0.001	0.001	0.000	0.000	0.000	0.000
119	A	150	GLY	0	0.031	0.009	39.395	0.005	0.005	0.000	0.000	0.000	0.000
120	A	151	GLY	0	0.004	-0.006	37.004	0.009	0.009	0.000	0.000	0.000	0.000
121	A	152	ALA	0	-0.015	0.004	36.771	0.009	0.009	0.000	0.000	0.000	0.000
122	A	153	ASN	0	-0.044	-0.010	35.866	0.005	0.005	0.000	0.000	0.000	0.000
123	A	154	SER	0	-0.026	-0.019	38.988	0.000	0.000	0.000	0.000	0.000	0.000
124	A	155	VAL	0	-0.071	-0.037	42.116	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	156	ALA	0	0.034	0.026	45.073	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	157	LEU	0	0.012	-0.012	47.630	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	158	GLY	0	0.029	0.018	51.280	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	159	TYR	0	0.020	0.024	48.428	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	160	ASN	0	0.022	0.004	49.769	0.004	0.004	0.000	0.000	0.000	0.000
130	A	161	LYS	1	0.989	0.962	45.185	-0.089	-0.089	0.000	0.000	0.000	0.000
131	A	162	GLY	0	0.037	0.034	44.925	0.004	0.004	0.000	0.000	0.000	0.000
132	A	163	THR	0	0.020	0.014	45.755	0.001	0.001	0.000	0.000	0.000	0.000
133	A	164	ALA	0	0.009	0.013	42.981	0.002	0.002	0.000	0.000	0.000	0.000
134	A	165	LEU	0	-0.014	-0.001	39.356	0.005	0.005	0.000	0.000	0.000	0.000
135	A	166	GLY	0	0.017	0.008	40.942	0.005	0.005	0.000	0.000	0.000	0.000
136	A	167	ALA	0	0.014	-0.001	42.009	0.002	0.002	0.000	0.000	0.000	0.000
137	A	168	GLU	-1	-0.712	-0.844	36.732	0.142	0.142	0.000	0.000	0.000	0.000
138	A	169	ILE	0	-0.030	0.005	37.137	0.008	0.008	0.000	0.000	0.000	0.000
139	A	170	ILE	0	0.026	0.007	37.494	0.004	0.004	0.000	0.000	0.000	0.000
140	A	171	GLY	0	0.029	0.015	38.065	0.000	0.000	0.000	0.000	0.000	0.000
141	A	172	THR	0	-0.008	-0.022	32.075	0.007	0.007	0.000	0.000	0.000	0.000
142	A	173	PHE	0	-0.032	0.002	33.497	0.008	0.008	0.000	0.000	0.000	0.000
143	A	174	VAL	0	0.027	0.013	34.904	0.001	0.001	0.000	0.000	0.000	0.000
144	A	175	LEU	0	-0.018	0.004	29.608	0.002	0.002	0.000	0.000	0.000	0.000
145	A	176	VAL	0	0.014	-0.009	28.844	0.006	0.006	0.000	0.000	0.000	0.000
146	A	177	TYR	0	0.026	0.023	30.460	0.002	0.002	0.000	0.000	0.000	0.000
147	A	178	THR	0	-0.019	-0.004	31.542	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	179	VAL	0	-0.013	-0.015	25.837	0.000	0.000	0.000	0.000	0.000	0.000
149	A	180	PHE	0	-0.036	-0.033	26.816	0.006	0.006	0.000	0.000	0.000	0.000
150	A	181	SER	0	-0.030	-0.013	28.799	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	182	ALA	0	-0.038	-0.002	28.061	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	183	THR	0	-0.096	-0.049	24.274	0.007	0.007	0.000	0.000	0.000	0.000
153	A	184	ASP	-1	-0.829	-0.926	22.392	0.083	0.083	0.000	0.000	0.000	0.000
154	A	185	PRO	0	-0.042	-0.015	22.765	0.012	0.012	0.000	0.000	0.000	0.000
155	A	186	LYS	1	0.918	0.951	22.288	-0.042	-0.042	0.000	0.000	0.000	0.000
156	A	187	ARG	1	0.928	0.978	19.078	-0.076	-0.076	0.000	0.000	0.000	0.000
157	A	188	SER	0	0.050	0.024	15.531	0.022	0.022	0.000	0.000	0.000	0.000
158	A	189	ALA	0	-0.010	0.002	14.312	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	190	ARG	1	0.966	0.975	8.685	-0.597	-0.597	0.000	0.000	0.000	0.000
160	A	191	ASP	-1	-0.875	-0.891	6.441	0.301	0.301	0.000	0.000	0.000	0.000
161	A	192	SER	0	-0.103	-0.060	9.170	0.282	0.282	0.000	0.000	0.000	0.000
162	A	193	HIS	0	0.061	0.022	11.991	-0.105	-0.105	0.000	0.000	0.000	0.000
163	A	194	VAL	0	-0.005	0.010	15.021	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	195	PRO	0	0.007	0.017	17.165	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	196	ILE	0	0.010	0.001	17.544	0.023	0.023	0.000	0.000	0.000	0.000
166	A	197	LEU	0	-0.017	-0.001	20.515	-0.021	-0.021	0.000	0.000	0.000	0.000
167	A	198	ALA	0	0.013	-0.001	23.906	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	199	PRO	0	0.032	0.012	25.535	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	200	LEU	0	0.001	0.004	27.489	0.001	0.001	0.000	0.000	0.000	0.000
170	A	201	PRO	0	0.033	0.011	30.350	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	202	ILE	0	0.045	0.022	26.792	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	203	GLY	0	0.011	0.009	30.545	0.002	0.002	0.000	0.000	0.000	0.000
173	A	204	PHE	0	0.025	-0.002	31.709	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	205	ALA	0	0.031	0.028	33.328	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	206	VAL	0	-0.012	-0.008	30.932	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	207	PHE	0	0.013	0.002	34.310	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	208	MET	0	0.004	0.001	37.054	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	209	VAL	0	0.012	0.023	36.728	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	210	HIS	1	0.838	0.917	34.441	-0.134	-0.134	0.000	0.000	0.000	0.000
180	A	211	LEU	0	-0.014	-0.002	39.470	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	212	ALA	0	-0.020	0.006	42.344	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	213	THR	0	-0.010	-0.016	40.346	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	214	ILE	0	-0.069	-0.026	40.284	0.002	0.002	0.000	0.000	0.000	0.000
184	A	215	PRO	0	0.013	0.001	42.718	0.001	0.001	0.000	0.000	0.000	0.000
185	A	216	ILE	0	-0.009	0.020	44.188	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	217	THR	0	-0.011	-0.023	39.965	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	218	GLY	0	0.026	0.026	40.535	0.005	0.005	0.000	0.000	0.000	0.000
188	A	219	THR	0	-0.041	-0.044	36.464	0.000	0.000	0.000	0.000	0.000	0.000
189	A	220	GLY	0	-0.005	0.001	35.138	0.004	0.004	0.000	0.000	0.000	0.000
190	A	221	ILE	0	-0.059	-0.055	32.747	0.008	0.008	0.000	0.000	0.000	0.000
191	A	222	ASN	0	-0.015	-0.018	27.216	0.019	0.019	0.000	0.000	0.000	0.000
192	A	223	PRO	0	0.056	0.034	28.629	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	224	ALA	0	0.034	0.016	25.737	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	225	ARG	1	0.830	0.924	27.828	-0.159	-0.159	0.000	0.000	0.000	0.000
195	A	226	SER	0	-0.020	-0.028	30.308	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	227	PHE	0	0.012	0.012	28.101	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	228	GLY	0	0.022	0.005	29.917	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	229	ALA	0	-0.001	-0.007	30.495	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	230	ALA	0	-0.011	0.004	34.043	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	231	VAL	0	-0.011	-0.011	30.611	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	232	ILE	0	-0.066	-0.017	31.357	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	233	PHE	0	-0.069	-0.039	34.790	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	234	ASN	0	-0.038	0.000	37.596	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	235	SER	0	0.033	0.017	39.036	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	236	ASN	0	0.077	0.017	41.529	0.008	0.008	0.000	0.000	0.000	0.000
206	A	237	LYS	1	0.912	0.975	43.439	-0.092	-0.092	0.000	0.000	0.000	0.000
207	A	238	VAL	0	-0.015	-0.015	38.561	0.001	0.001	0.000	0.000	0.000	0.000
208	A	239	TRP	0	-0.006	-0.009	33.537	0.010	0.010	0.000	0.000	0.000	0.000
209	A	240	ASP	-1	-0.912	-0.945	39.826	0.106	0.106	0.000	0.000	0.000	0.000
210	A	241	ASP	-1	-0.814	-0.924	41.506	0.102	0.102	0.000	0.000	0.000	0.000
211	A	242	GLN	0	-0.010	-0.009	33.480	0.015	0.015	0.000	0.000	0.000	0.000
212	A	243	TRP	0	0.057	0.019	36.313	0.010	0.010	0.000	0.000	0.000	0.000
213	A	244	ILE	0	0.015	0.018	36.914	0.004	0.004	0.000	0.000	0.000	0.000
214	A	245	PHE	0	-0.031	-0.020	35.006	0.001	0.001	0.000	0.000	0.000	0.000
215	A	246	TRP	0	-0.018	-0.008	27.373	0.017	0.017	0.000	0.000	0.000	0.000
216	A	247	VAL	0	0.005	-0.012	33.113	0.005	0.005	0.000	0.000	0.000	0.000
217	A	248	GLY	0	0.024	0.009	35.517	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	249	PRO	0	0.002	-0.010	32.056	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	250	PHE	0	0.017	0.000	26.976	0.007	0.007	0.000	0.000	0.000	0.000
220	A	251	ILE	0	0.028	0.021	31.945	0.001	0.001	0.000	0.000	0.000	0.000
221	A	252	GLY	0	0.017	0.005	35.105	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	253	ALA	0	-0.005	-0.011	29.478	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	254	ALA	0	-0.019	-0.006	31.258	0.002	0.002	0.000	0.000	0.000	0.000
224	A	255	VAL	0	0.005	0.000	32.368	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	256	ALA	0	0.017	0.010	32.392	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	257	ALA	0	-0.007	0.005	29.577	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	258	ALA	0	-0.006	-0.007	31.219	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	259	TYR	0	0.023	-0.007	33.894	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	260	HIS	0	0.017	-0.007	29.626	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	261	GLN	0	-0.014	0.002	27.663	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	262	TYR	0	-0.064	-0.041	31.106	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	263	VAL	0	-0.008	0.013	35.065	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	264	LEU	0	0.011	0.004	35.839	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	265	ARG	1	0.879	0.954	33.011	-0.088	-0.088	0.000	0.000	0.000	0.000
235	A	266	ALA	0	0.057	0.026	33.252	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	267	ALA	0	-0.086	-0.029	28.140	0.003	0.003	0.000	0.000	0.000	0.000
237	A	268	ALA	0	-0.018	0.000	29.765	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:LEU)