FMO DATABASE

FMODB ID: R8Y48

Calculation Name: 3M7G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M7G

Chain ID: A

ChEMBL ID:

UniProt ID: Q977W1

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3952307.06926
FMO2-HF: Nuclear repulsion	3843913.152729
FMO2-HF: Total energy	-108393.916531
FMO2-MP2: Total energy	-108715.637824

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:3:LEU)

Summations of interaction energy for fragment #1(A:3: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.
-4.059	0.505	4.127	-2.372	-6.321	-0.016

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.039

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	TYR	0	-0.045	-0.037	3.713	-2.005	-0.225	-0.006	-0.720	-1.054	0.001
4	A	6	ASP	-1	-0.876	-0.940	6.741	0.243	0.243	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.042	0.024	9.550	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.799	-0.864	12.854	0.202	0.202	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.023	0.015	16.136	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.065	-0.034	19.431	0.007	0.007	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.042	0.039	22.032	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.122	-0.092	24.843	0.001	0.001	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.865	-0.953	26.880	0.021	0.021	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.759	0.865	28.446	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.804	-0.890	26.348	0.018	0.018	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.018	0.024	21.150	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.843	-0.924	24.885	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.769	-0.857	27.402	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.751	-0.854	22.248	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.851	0.931	22.556	0.015	0.015	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.914	-0.948	23.974	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.051	-0.032	24.011	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	23	PHE	0	0.003	-0.004	16.068	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.024	0.006	22.049	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.816	0.919	23.694	0.020	0.020	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.032	0.009	22.633	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.020	-0.002	19.327	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.894	0.959	21.854	0.037	0.037	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.010	-0.008	24.711	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	TYR	0	0.011	-0.011	17.537	0.001	0.001	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.845	-0.927	22.255	-0.086	-0.086	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.026	0.018	23.783	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.052	-0.014	22.747	0.002	0.002	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.065	-0.031	19.461	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.054	0.027	23.813	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.041	-0.009	27.072	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.740	0.859	23.330	0.065	0.065	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.026	-0.018	26.069	0.001	0.001	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.066	0.029	27.441	0.002	0.002	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.032	-0.003	28.944	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.889	-0.924	24.943	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.854	0.934	29.616	0.052	0.052	0.000	0.000	0.000	0.000
41	A	43	SER	0	0.005	-0.009	31.844	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.011	0.017	35.078	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.005	-0.025	37.440	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.032	0.022	38.749	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.947	0.958	39.895	0.024	0.024	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.048	0.049	35.786	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.853	-0.932	35.266	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.955	-0.980	34.842	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.760	-0.852	36.354	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.001	0.002	32.495	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.073	-0.033	30.370	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.893	-0.948	31.576	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.031	0.027	32.087	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	HIS	0	-0.012	-0.010	24.616	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.055	-0.055	28.185	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	ASN	0	0.071	0.030	29.468	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	PHE	0	0.060	0.045	26.763	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.055	-0.009	24.232	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.016	0.023	25.467	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.017	0.017	27.638	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.012	-0.022	21.511	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.012	0.002	23.173	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.000	0.010	24.218	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.032	-0.068	24.451	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.021	0.011	20.354	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	CYS	0	-0.101	-0.034	22.068	0.004	0.004	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.016	0.001	24.524	0.004	0.004	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.002	0.014	19.037	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.727	-0.842	20.696	0.022	0.022	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.046	-0.015	22.952	0.003	0.003	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.070	-0.075	26.166	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.895	-0.926	22.832	0.015	0.015	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.864	-0.905	22.330	0.039	0.039	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.755	0.859	22.108	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.071	-0.069	16.534	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.040	-0.030	16.699	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.101	-0.060	12.516	0.029	0.029	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.021	0.021	11.476	0.015	0.015	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.053	-0.025	5.396	0.077	0.077	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.029	0.000	6.568	-0.201	-0.201	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.782	0.875	2.243	-1.145	0.001	2.917	-1.070	-2.994	0.000
82	A	84	GLY	0	-0.006	-0.012	2.855	-1.331	0.074	1.193	-0.555	-2.043	-0.016
83	A	85	VAL	0	-0.036	-0.002	3.656	-0.235	-0.002	0.023	-0.027	-0.230	-0.001
84	A	86	ASN	0	0.017	0.005	7.013	-0.129	-0.129	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.015	-0.023	9.333	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.696	-0.826	12.585	0.110	0.110	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.869	-0.904	13.945	0.199	0.199	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.837	0.910	10.365	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.015	0.003	15.508	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	92	GLN	0	-0.007	-0.012	17.840	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.742	0.858	15.814	-0.150	-0.150	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.077	-0.019	18.067	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	95	SER	0	-0.029	-0.032	21.582	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.050	-0.039	24.122	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.008	0.021	22.284	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.044	0.015	22.162	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.022	-0.043	19.947	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.022	0.000	15.107	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.042	0.016	15.060	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.813	0.895	16.015	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.089	-0.081	12.830	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.025	-0.026	11.805	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.018	0.014	12.558	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.000	0.024	14.914	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	107	TYR	0	-0.093	-0.031	10.071	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.963	0.978	9.353	0.144	0.144	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.906	0.932	8.232	0.245	0.245	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.010	0.019	9.402	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	111	TRP	0	0.039	0.021	10.674	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.789	0.886	6.134	0.694	0.694	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.014	-0.001	9.336	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.013	0.011	10.878	0.044	0.044	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.024	0.015	14.047	0.020	0.020	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.818	0.904	9.178	0.345	0.345	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.011	0.013	14.254	0.024	0.024	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.037	-0.015	16.352	0.012	0.012	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.897	-0.933	18.051	0.005	0.005	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.086	-0.060	18.014	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.854	-0.930	16.924	-0.126	-0.126	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.792	-0.893	10.621	-0.446	-0.446	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-1.022	-1.002	15.231	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.945	-0.958	17.216	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.103	-0.064	15.015	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	PRO	0	0.048	0.051	15.788	0.008	0.008	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.054	-0.046	15.616	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.067	0.020	15.980	0.018	0.018	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.898	-0.939	13.121	-0.182	-0.182	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.086	0.034	17.077	0.008	0.008	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.884	0.922	13.718	0.098	0.098	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.011	0.029	18.242	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.057	0.017	19.880	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.940	0.962	22.615	0.053	0.053	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.917	0.950	23.199	0.063	0.063	0.000	0.000	0.000	0.000
134	A	136	ASN	0	0.008	0.020	23.299	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.033	0.033	26.426	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.028	0.011	27.328	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	GLN	0	0.030	-0.001	25.430	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.033	-0.018	22.574	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.024	-0.013	21.866	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.023	0.037	22.925	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.010	-0.021	21.564	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.822	0.901	18.054	0.061	0.061	0.000	0.000	0.000	0.000
143	A	145	ILE	0	0.000	-0.002	20.962	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.022	0.012	22.978	0.004	0.004	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.015	-0.005	20.035	0.002	0.002	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.762	0.888	19.434	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.035	-0.063	20.992	0.004	0.004	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.057	0.038	23.941	0.003	0.003	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.761	0.852	25.446	0.008	0.008	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.012	-0.025	28.316	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.807	-0.885	29.488	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.022	-0.013	30.511	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.039	0.002	25.277	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.012	0.014	29.937	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.032	-0.028	30.931	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.004	-0.014	32.693	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.045	0.005	32.647	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.908	-0.942	34.957	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.867	-0.903	36.960	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.034	-0.004	32.574	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.010	0.008	34.558	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.051	0.020	35.367	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.814	-0.870	35.587	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.030	-0.004	31.397	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.023	-0.007	30.805	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.007	-0.004	32.373	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.879	-0.921	34.585	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	170	PHE	0	-0.005	-0.002	31.514	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.735	-0.871	33.575	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.845	0.909	35.330	0.016	0.016	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.054	-0.023	32.070	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.009	-0.007	30.688	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.937	-0.963	34.444	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.724	0.828	37.752	0.011	0.011	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.016	-0.015	35.376	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.926	-0.954	36.882	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.028	-0.007	32.023	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.051	-0.017	32.452	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.051	0.022	31.277	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.808	-0.862	28.240	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.887	-0.972	31.677	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.726	0.857	22.533	0.014	0.014	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.719	-0.856	26.820	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.796	-0.882	28.823	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.929	0.970	28.594	0.018	0.018	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.057	-0.035	24.730	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.007	0.006	28.369	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.961	-0.971	30.983	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	191	ILE	0	-0.034	-0.016	27.937	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.041	-0.025	26.003	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.755	0.846	30.110	0.015	0.015	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.902	-0.898	32.020	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.012	-0.007	28.820	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	PRO	0	0.062	0.059	29.262	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	TRP	0	-0.024	-0.026	26.416	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.068	-0.028	25.362	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.030	-0.017	20.880	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.010	-0.033	18.585	0.004	0.004	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.812	-0.889	17.610	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.881	-0.937	19.540	-0.039	-0.039	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.046	0.029	23.039	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.032	-0.020	19.979	0.002	0.002	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.823	0.884	19.807	0.060	0.060	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.714	0.832	23.706	0.034	0.034	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.029	-0.004	25.539	0.003	0.003	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.026	-0.005	24.761	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.036	-0.004	22.137	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	SER	0	-0.025	-0.055	16.714	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.042	-0.010	15.279	0.003	0.003	0.000	0.000	0.000	0.000
210	A	212	SER	0	0.000	0.003	14.328	0.001	0.001	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.857	-0.880	16.392	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.037	0.021	19.869	0.005	0.005	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.849	-0.889	15.852	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.060	0.043	18.803	0.004	0.004	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.791	-0.858	15.753	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.871	0.951	14.348	0.043	0.043	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.756	-0.887	19.981	0.019	0.019	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.027	0.016	22.792	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.886	-0.894	25.252	0.017	0.017	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.026	-0.012	20.779	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.042	-0.048	22.649	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.025	0.014	22.412	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	225	ILE	0	0.009	0.012	22.313	0.002	0.002	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.072	-0.062	16.651	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.013	0.006	22.001	0.002	0.002	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.051	0.037	23.949	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	TRP	0	0.037	-0.003	25.217	0.002	0.002	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.057	-0.035	23.535	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.728	0.816	25.981	0.006	0.006	0.000	0.000	0.000	0.000
230	A	232	VAL	0	0.010	0.026	29.025	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	VAL	0	0.015	-0.008	27.428	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.056	-0.031	27.393	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	ASN	0	-0.064	-0.035	30.211	0.003	0.003	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.039	0.012	32.215	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.938	-0.958	33.616	0.001	0.001	0.000	0.000	0.000	0.000
236	A	238	TYR	0	-0.017	-0.011	31.006	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.765	-0.847	34.895	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.833	-0.950	35.818	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.871	0.933	37.249	0.002	0.002	0.000	0.000	0.000	0.000
240	A	242	THR	0	0.001	-0.045	35.962	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.059	0.054	33.343	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	LYS	1	0.863	0.941	34.219	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.853	0.920	36.632	0.009	0.009	0.000	0.000	0.000	0.000
244	A	246	HIS	0	0.001	-0.001	32.730	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.001	0.002	31.110	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.903	0.944	33.342	0.008	0.008	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.803	0.873	36.380	0.019	0.019	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.896	0.942	28.106	0.023	0.023	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.756	-0.847	31.503	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.763	0.854	33.443	0.019	0.019	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.001	0.001	33.971	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.018	0.015	28.496	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.844	-0.921	32.321	-0.035	-0.035	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.753	-0.845	34.987	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.038	-0.025	31.136	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.056	-0.051	26.935	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.944	-0.960	33.619	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	260	HIS	0	-0.026	-0.007	36.092	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.030	-0.033	29.671	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.894	-0.956	33.129	-0.045	-0.045	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.910	-0.932	35.754	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.057	-0.052	35.251	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.060	-0.020	33.654	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	266	GLU	-1	-0.948	-0.970	35.364	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	267	ARG	1	0.688	0.833	38.518	0.032	0.032	0.000	0.000	0.000	0.000
266	A	268	TYR	0	-0.106	-0.059	35.769	0.002	0.002	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.052	-0.021	31.433	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)