FMO DATABASE

FMODB ID: G62N1

Calculation Name: 1MUF-A-Xray372

Preferred Name: Histone-lysine N-methyltransferase SETD7

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1MUF

Chain ID: A

ChEMBL ID: CHEMBL5523

UniProt ID: Q8WTS6

Base Structure: X-ray

Registration Date: 2023-09-19

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3246630.080723
FMO2-HF: Nuclear repulsion	3144897.521119
FMO2-HF: Total energy	-101732.559604
FMO2-MP2: Total energy	-102025.768563

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:81:VAL)

Summations of interaction energy for fragment #1(A:81:VAL)

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.
-12.667	-5.586	2.912	-4.158	-5.832	-0.027

Interaction energy analysis for fragmet #1(A:81:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.005

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	83	GLN	0	-0.042	-0.022	3.459	-0.890	2.099	0.047	-1.319	-1.716	0.005
4	A	84	GLY	0	0.039	0.005	4.719	-0.233	-0.199	-0.001	-0.004	-0.028	0.000
5	A	85	THR	0	-0.079	-0.044	8.465	0.166	0.166	0.000	0.000	0.000	0.000
6	A	86	TYR	0	-0.020	-0.005	11.403	-0.016	-0.016	0.000	0.000	0.000	0.000
7	A	87	VAL	0	-0.038	-0.022	13.777	0.036	0.036	0.000	0.000	0.000	0.000
8	A	88	ASP	-1	-0.917	-0.966	17.608	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	89	GLY	0	-0.047	-0.014	16.465	0.002	0.002	0.000	0.000	0.000	0.000
10	A	90	GLU	-1	-0.872	-0.938	15.485	-0.143	-0.143	0.000	0.000	0.000	0.000
11	A	91	LEU	0	-0.017	-0.019	9.892	0.007	0.007	0.000	0.000	0.000	0.000
12	A	92	ASN	0	0.006	0.004	13.695	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	93	GLY	0	-0.002	0.029	15.102	0.031	0.031	0.000	0.000	0.000	0.000
14	A	94	PRO	0	-0.021	-0.030	12.454	-0.064	-0.064	0.000	0.000	0.000	0.000
15	A	95	ALA	0	0.007	0.005	8.755	0.051	0.051	0.000	0.000	0.000	0.000
16	A	96	GLN	0	-0.006	0.003	6.585	0.102	0.102	0.000	0.000	0.000	0.000
17	A	97	GLU	-1	-0.765	-0.848	4.810	-2.773	-2.496	-0.001	-0.060	-0.216	0.000
18	A	98	TYR	0	-0.042	-0.027	2.461	0.592	2.369	0.448	-0.566	-1.659	-0.001
19	A	99	ASP	-1	-0.802	-0.903	2.225	-10.040	-8.250	2.420	-2.193	-2.016	-0.031
20	A	100	THR	0	0.003	-0.017	4.288	0.370	0.584	-0.001	-0.016	-0.197	0.000
21	A	101	ASP	-1	-0.980	-0.978	5.554	0.229	0.229	0.000	0.000	0.000	0.000
22	A	102	GLY	0	-0.039	-0.029	5.162	0.140	0.140	0.000	0.000	0.000	0.000
23	A	103	ARG	1	0.871	0.950	6.244	0.585	0.585	0.000	0.000	0.000	0.000
24	A	104	LEU	0	-0.029	-0.008	6.661	-0.629	-0.629	0.000	0.000	0.000	0.000
25	A	105	ILE	0	0.009	-0.002	5.528	0.339	0.339	0.000	0.000	0.000	0.000
26	A	106	PHE	0	-0.001	-0.001	8.175	0.377	0.377	0.000	0.000	0.000	0.000
27	A	107	LYS	1	0.961	0.980	9.257	0.454	0.454	0.000	0.000	0.000	0.000
28	A	108	GLY	0	0.038	0.020	11.650	0.129	0.129	0.000	0.000	0.000	0.000
29	A	109	GLN	0	-0.123	-0.068	12.971	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	110	TYR	0	-0.046	-0.049	9.270	0.083	0.083	0.000	0.000	0.000	0.000
31	A	111	LYS	1	0.809	0.877	14.869	0.262	0.262	0.000	0.000	0.000	0.000
32	A	112	ASP	-1	-0.783	-0.868	18.200	-0.211	-0.211	0.000	0.000	0.000	0.000
33	A	113	ASN	0	-0.063	-0.031	14.111	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	114	ILE	0	0.021	0.025	14.628	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	115	ARG	1	0.843	0.926	9.076	1.297	1.297	0.000	0.000	0.000	0.000
36	A	116	HIS	0	0.097	0.030	15.355	0.060	0.060	0.000	0.000	0.000	0.000
37	A	117	GLY	0	0.046	0.030	17.955	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	118	VAL	0	-0.020	-0.015	19.702	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	119	CYS	0	-0.068	-0.009	14.919	-0.050	-0.050	0.000	0.000	0.000	0.000
40	A	120	TRP	0	0.028	0.005	14.825	0.079	0.079	0.000	0.000	0.000	0.000
41	A	121	ILE	0	0.014	0.008	11.912	-0.180	-0.180	0.000	0.000	0.000	0.000
42	A	122	TYR	0	-0.024	-0.026	11.276	0.145	0.145	0.000	0.000	0.000	0.000
43	A	123	TYR	0	0.028	0.015	11.409	-0.183	-0.183	0.000	0.000	0.000	0.000
44	A	124	PRO	0	0.026	-0.001	10.995	0.040	0.040	0.000	0.000	0.000	0.000
45	A	125	ASP	-1	-0.854	-0.928	13.282	-0.386	-0.386	0.000	0.000	0.000	0.000
46	A	126	GLY	0	0.023	-0.003	15.823	0.057	0.057	0.000	0.000	0.000	0.000
47	A	127	GLY	0	0.008	0.024	17.404	0.019	0.019	0.000	0.000	0.000	0.000
48	A	128	SER	0	-0.038	-0.031	16.327	-0.080	-0.080	0.000	0.000	0.000	0.000
49	A	129	LEU	0	-0.016	0.004	16.490	0.077	0.077	0.000	0.000	0.000	0.000
50	A	130	VAL	0	-0.018	-0.006	17.007	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	131	GLY	0	0.042	0.005	19.426	0.057	0.057	0.000	0.000	0.000	0.000
52	A	132	GLU	-1	-1.011	-1.003	20.023	-0.322	-0.322	0.000	0.000	0.000	0.000
53	A	133	VAL	0	-0.038	-0.005	16.815	0.007	0.007	0.000	0.000	0.000	0.000
54	A	134	ASN	0	-0.028	-0.031	20.282	0.012	0.012	0.000	0.000	0.000	0.000
55	A	135	GLU	-1	-0.964	-0.997	20.934	-0.226	-0.226	0.000	0.000	0.000	0.000
56	A	136	ASP	-1	-0.928	-0.942	20.090	-0.228	-0.228	0.000	0.000	0.000	0.000
57	A	137	GLY	0	-0.050	-0.039	16.846	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	138	GLU	-1	-0.835	-0.907	16.339	-0.374	-0.374	0.000	0.000	0.000	0.000
59	A	139	MET	0	-0.034	-0.007	16.747	0.038	0.038	0.000	0.000	0.000	0.000
60	A	140	THR	0	-0.038	-0.021	19.493	0.021	0.021	0.000	0.000	0.000	0.000
61	A	141	GLY	0	0.026	0.009	23.086	0.003	0.003	0.000	0.000	0.000	0.000
62	A	142	GLU	-1	-0.868	-0.933	26.142	-0.185	-0.185	0.000	0.000	0.000	0.000
63	A	143	LYS	1	0.883	0.943	27.250	0.206	0.206	0.000	0.000	0.000	0.000
64	A	144	ILE	0	0.038	0.044	21.660	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	145	ALA	0	0.015	0.001	22.715	0.033	0.033	0.000	0.000	0.000	0.000
66	A	146	TYR	0	0.043	0.036	19.454	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	147	VAL	0	-0.037	-0.029	20.952	0.041	0.041	0.000	0.000	0.000	0.000
68	A	148	TYR	0	-0.028	-0.054	20.927	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	149	PRO	0	0.030	-0.001	20.560	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	150	ASP	-1	-0.837	-0.875	21.761	-0.240	-0.240	0.000	0.000	0.000	0.000
71	A	151	GLU	-1	-0.980	-0.984	20.535	-0.387	-0.387	0.000	0.000	0.000	0.000
72	A	152	ARG	1	0.919	0.961	23.269	0.195	0.195	0.000	0.000	0.000	0.000
73	A	153	THR	0	-0.025	-0.022	26.806	0.012	0.012	0.000	0.000	0.000	0.000
74	A	154	ALA	0	0.002	-0.007	25.677	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	155	LEU	0	-0.028	-0.010	25.843	0.025	0.025	0.000	0.000	0.000	0.000
76	A	156	TYR	0	0.001	-0.019	26.044	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	157	GLY	0	0.016	0.003	27.419	0.022	0.022	0.000	0.000	0.000	0.000
78	A	158	LYS	1	0.852	0.918	27.392	0.167	0.167	0.000	0.000	0.000	0.000
79	A	159	PHE	0	-0.012	-0.003	22.542	0.003	0.003	0.000	0.000	0.000	0.000
80	A	160	ILE	0	-0.018	-0.021	24.102	0.007	0.007	0.000	0.000	0.000	0.000
81	A	161	ASP	-1	-0.878	-0.938	18.382	-0.378	-0.378	0.000	0.000	0.000	0.000
82	A	162	GLY	0	-0.005	0.001	18.853	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	163	GLU	-1	-0.960	-0.971	19.846	-0.216	-0.216	0.000	0.000	0.000	0.000
84	A	164	MET	0	-0.038	-0.011	22.890	0.017	0.017	0.000	0.000	0.000	0.000
85	A	165	ILE	0	-0.036	-0.019	25.747	0.020	0.020	0.000	0.000	0.000	0.000
86	A	166	GLU	-1	-0.881	-0.959	28.974	-0.133	-0.133	0.000	0.000	0.000	0.000
87	A	167	GLY	0	-0.018	0.007	28.952	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	168	LYS	1	0.859	0.913	29.851	0.163	0.163	0.000	0.000	0.000	0.000
89	A	169	LEU	0	0.031	0.021	30.617	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	170	ALA	0	-0.040	-0.024	29.534	0.011	0.011	0.000	0.000	0.000	0.000
91	A	171	THR	0	0.021	0.003	29.740	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	172	LEU	0	-0.044	-0.025	23.237	0.003	0.003	0.000	0.000	0.000	0.000
93	A	173	MET	0	-0.070	-0.033	27.684	0.006	0.006	0.000	0.000	0.000	0.000
94	A	174	SER	0	-0.039	-0.021	27.516	0.004	0.004	0.000	0.000	0.000	0.000
95	A	175	THR	0	0.035	-0.004	22.442	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	176	GLU	-1	-0.959	-0.958	23.782	-0.204	-0.204	0.000	0.000	0.000	0.000
97	A	177	GLU	-1	-0.909	-0.951	23.222	-0.237	-0.237	0.000	0.000	0.000	0.000
98	A	178	GLY	0	-0.010	-0.011	20.191	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	179	ARG	1	0.862	0.919	20.862	0.227	0.227	0.000	0.000	0.000	0.000
100	A	180	PRO	0	0.039	0.036	22.306	0.019	0.019	0.000	0.000	0.000	0.000
101	A	181	HIS	0	-0.021	0.004	24.999	0.008	0.008	0.000	0.000	0.000	0.000
102	A	182	PHE	0	0.030	-0.004	23.970	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	183	GLU	-1	-0.934	-0.962	29.925	-0.138	-0.138	0.000	0.000	0.000	0.000
104	A	184	LEU	0	-0.039	-0.027	32.805	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	185	MET	0	0.032	0.037	33.546	0.006	0.006	0.000	0.000	0.000	0.000
106	A	186	PRO	0	-0.024	-0.020	36.192	0.003	0.003	0.000	0.000	0.000	0.000
107	A	187	GLY	0	0.010	0.004	39.065	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	188	ASN	0	-0.050	-0.037	39.476	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	189	SER	0	-0.016	-0.001	36.448	0.003	0.003	0.000	0.000	0.000	0.000
110	A	190	VAL	0	-0.022	0.005	34.174	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	191	TYR	0	-0.034	-0.026	30.256	0.007	0.007	0.000	0.000	0.000	0.000
112	A	192	HIS	0	-0.029	-0.020	29.346	0.002	0.002	0.000	0.000	0.000	0.000
113	A	193	PHE	0	0.020	0.008	23.825	0.002	0.002	0.000	0.000	0.000	0.000
114	A	194	ASP	-1	-0.816	-0.870	27.684	-0.114	-0.114	0.000	0.000	0.000	0.000
115	A	195	LYS	1	0.945	0.996	23.434	0.162	0.162	0.000	0.000	0.000	0.000
116	A	196	SER	0	-0.003	-0.003	28.257	0.006	0.006	0.000	0.000	0.000	0.000
117	A	197	THR	0	-0.011	-0.026	30.061	0.001	0.001	0.000	0.000	0.000	0.000
118	A	198	SER	0	0.041	0.012	32.539	0.000	0.000	0.000	0.000	0.000	0.000
119	A	199	SER	0	-0.064	-0.019	34.849	0.003	0.003	0.000	0.000	0.000	0.000
120	A	200	CYS	0	-0.040	-0.013	35.603	0.001	0.001	0.000	0.000	0.000	0.000
121	A	201	ILE	0	0.044	0.031	33.023	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	202	SER	0	-0.006	-0.043	33.363	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	203	THR	0	-0.032	-0.032	34.557	0.011	0.011	0.000	0.000	0.000	0.000
124	A	204	ASN	0	-0.076	-0.045	36.017	0.008	0.008	0.000	0.000	0.000	0.000
125	A	205	ALA	0	0.016	0.006	36.830	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	206	LEU	0	0.023	-0.001	38.173	0.000	0.000	0.000	0.000	0.000	0.000
127	A	207	LEU	0	-0.017	0.022	34.668	0.002	0.002	0.000	0.000	0.000	0.000
128	A	208	PRO	0	0.030	0.010	35.252	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	209	ASP	-1	-0.701	-0.828	28.734	-0.198	-0.198	0.000	0.000	0.000	0.000
130	A	210	PRO	0	-0.028	-0.019	30.237	0.006	0.006	0.000	0.000	0.000	0.000
131	A	211	TYR	0	0.027	0.001	26.077	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	212	GLU	-1	-0.734	-0.852	29.877	-0.130	-0.130	0.000	0.000	0.000	0.000
133	A	213	SER	0	-0.058	-0.015	31.284	0.012	0.012	0.000	0.000	0.000	0.000
134	A	214	GLU	-1	-0.902	-0.940	32.352	-0.148	-0.148	0.000	0.000	0.000	0.000
135	A	215	ARG	1	0.799	0.881	28.680	0.186	0.186	0.000	0.000	0.000	0.000
136	A	216	VAL	0	-0.008	0.022	33.307	0.007	0.007	0.000	0.000	0.000	0.000
137	A	217	TYR	0	-0.122	-0.095	35.383	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	218	VAL	0	0.018	0.016	38.525	0.001	0.001	0.000	0.000	0.000	0.000
139	A	219	ALA	0	-0.025	-0.011	40.515	0.001	0.001	0.000	0.000	0.000	0.000
140	A	220	GLU	-1	-0.945	-0.972	43.345	-0.050	-0.050	0.000	0.000	0.000	0.000
141	A	221	SER	0	-0.021	-0.036	41.998	0.000	0.000	0.000	0.000	0.000	0.000
142	A	222	LEU	0	-0.049	-0.030	43.455	0.003	0.003	0.000	0.000	0.000	0.000
143	A	223	ILE	0	-0.042	-0.011	40.350	0.004	0.004	0.000	0.000	0.000	0.000
144	A	224	SER	0	-0.034	-0.031	44.889	0.000	0.000	0.000	0.000	0.000	0.000
145	A	225	SER	0	-0.052	-0.041	45.819	0.000	0.000	0.000	0.000	0.000	0.000
146	A	226	ALA	0	-0.041	-0.016	42.779	0.001	0.001	0.000	0.000	0.000	0.000
147	A	227	GLY	0	0.037	0.047	44.419	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	228	GLU	-1	-0.832	-0.910	42.388	-0.064	-0.064	0.000	0.000	0.000	0.000
149	A	229	GLY	0	0.057	0.025	39.933	0.002	0.002	0.000	0.000	0.000	0.000
150	A	230	LEU	0	-0.067	-0.021	33.226	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	231	PHE	0	0.013	0.001	37.434	0.002	0.002	0.000	0.000	0.000	0.000
152	A	232	SER	0	0.018	0.008	34.746	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	233	LYS	1	0.832	0.899	35.886	0.111	0.111	0.000	0.000	0.000	0.000
154	A	234	VAL	0	-0.032	-0.023	33.646	0.003	0.003	0.000	0.000	0.000	0.000
155	A	235	ALA	0	0.016	0.028	35.177	0.000	0.000	0.000	0.000	0.000	0.000
156	A	236	VAL	0	-0.023	-0.017	29.672	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	237	GLY	0	0.045	0.021	28.811	0.010	0.010	0.000	0.000	0.000	0.000
158	A	238	PRO	0	-0.031	-0.015	25.914	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	239	ASN	0	-0.040	-0.028	21.733	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	240	THR	0	0.050	0.027	23.032	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	241	VAL	0	0.000	0.016	22.073	0.017	0.017	0.000	0.000	0.000	0.000
162	A	242	MET	0	0.002	0.006	25.179	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	243	SER	0	-0.057	-0.049	27.963	0.011	0.011	0.000	0.000	0.000	0.000
164	A	244	PHE	0	0.001	-0.007	24.011	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	245	TYR	0	-0.001	-0.019	27.252	0.012	0.012	0.000	0.000	0.000	0.000
166	A	246	ASN	0	0.001	-0.006	27.943	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	247	GLY	0	0.057	-0.003	29.730	0.009	0.009	0.000	0.000	0.000	0.000
168	A	248	VAL	0	-0.040	0.005	31.133	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	249	ARG	1	0.804	0.916	24.733	0.144	0.144	0.000	0.000	0.000	0.000
170	A	250	ILE	0	0.025	0.007	30.977	0.003	0.003	0.000	0.000	0.000	0.000
171	A	251	THR	0	0.023	0.018	31.148	0.001	0.001	0.000	0.000	0.000	0.000
172	A	252	HIS	0	0.065	0.003	27.627	0.003	0.003	0.000	0.000	0.000	0.000
173	A	253	GLN	0	-0.025	-0.009	32.813	0.003	0.003	0.000	0.000	0.000	0.000
174	A	254	GLU	-1	-0.922	-0.977	35.776	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	255	VAL	0	0.000	0.015	34.418	0.000	0.000	0.000	0.000	0.000	0.000
176	A	256	ASP	-1	-0.878	-0.942	35.450	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	257	SER	0	-0.120	-0.047	38.441	0.003	0.003	0.000	0.000	0.000	0.000
178	A	258	ARG	1	0.850	0.919	41.331	0.025	0.025	0.000	0.000	0.000	0.000
179	A	259	ASP	-1	-0.778	-0.918	41.860	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	260	TRP	0	-0.051	-0.033	42.240	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	261	ALA	0	-0.048	0.006	42.823	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	262	LEU	0	-0.043	-0.036	42.059	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	263	ASN	0	0.011	0.010	38.169	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	264	GLY	0	-0.031	-0.008	38.100	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	265	ASN	0	-0.052	-0.029	36.178	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	266	THR	0	0.035	0.033	33.863	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	267	LEU	0	-0.032	-0.005	27.716	0.002	0.002	0.000	0.000	0.000	0.000
188	A	268	SER	0	0.043	0.032	26.485	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	269	LEU	0	-0.104	-0.056	22.566	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	270	ASP	-1	-0.849	-0.955	21.913	-0.095	-0.095	0.000	0.000	0.000	0.000
191	A	271	GLU	-1	-0.973	-0.981	23.350	0.042	0.042	0.000	0.000	0.000	0.000
192	A	272	GLU	-1	-0.949	-0.959	24.879	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	273	THR	0	-0.102	-0.040	25.320	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	274	VAL	0	0.012	0.014	27.429	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	275	ILE	0	-0.043	-0.014	27.289	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	276	ASP	-1	-0.783	-0.914	30.468	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	277	VAL	0	-0.052	-0.014	34.054	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	278	PRO	0	0.013	0.014	36.394	0.003	0.003	0.000	0.000	0.000	0.000
199	A	279	GLU	-1	-0.900	-0.980	39.796	-0.049	-0.049	0.000	0.000	0.000	0.000
200	A	280	PRO	0	-0.070	-0.008	42.710	0.001	0.001	0.000	0.000	0.000	0.000
201	A	281	TYR	0	0.014	-0.019	38.870	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	282	ASN	0	0.059	0.052	39.694	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	283	HIS	0	0.063	0.055	40.832	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	284	VAL	0	0.117	0.048	39.777	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	285	SER	0	-0.102	-0.060	41.879	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	286	LYS	1	0.860	0.925	43.204	0.057	0.057	0.000	0.000	0.000	0.000
207	A	287	TYR	0	-0.035	-0.045	32.842	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	288	CYS	0	-0.013	-0.004	37.610	0.003	0.003	0.000	0.000	0.000	0.000
209	A	289	ALA	0	-0.022	0.011	33.623	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	290	SER	0	0.040	0.030	30.878	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	291	LEU	0	-0.036	-0.030	32.583	0.010	0.010	0.000	0.000	0.000	0.000
212	A	292	GLY	0	0.062	0.044	30.957	0.006	0.006	0.000	0.000	0.000	0.000
213	A	293	HIS	0	-0.030	-0.023	31.970	0.001	0.001	0.000	0.000	0.000	0.000
214	A	294	LYS	1	0.786	0.869	34.316	0.075	0.075	0.000	0.000	0.000	0.000
215	A	295	ALA	0	-0.020	0.010	33.300	0.004	0.004	0.000	0.000	0.000	0.000
216	A	296	ASN	0	-0.005	-0.001	35.340	0.005	0.005	0.000	0.000	0.000	0.000
217	A	297	HIS	0	0.015	-0.002	35.208	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	298	SER	0	0.013	-0.001	35.540	0.004	0.004	0.000	0.000	0.000	0.000
219	A	299	PHE	0	-0.017	-0.013	35.214	0.000	0.000	0.000	0.000	0.000	0.000
220	A	300	THR	0	-0.057	-0.024	35.233	0.005	0.005	0.000	0.000	0.000	0.000
221	A	301	PRO	0	-0.006	0.021	31.417	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	302	ASN	0	-0.026	-0.031	32.171	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	303	CYS	0	-0.024	0.012	28.879	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	304	ILE	0	-0.022	-0.010	24.129	0.014	0.014	0.000	0.000	0.000	0.000
225	A	305	TYR	0	0.029	0.014	25.702	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	306	ASP	-1	-0.818	-0.906	19.560	-0.231	-0.231	0.000	0.000	0.000	0.000
227	A	307	MET	0	0.025	0.028	17.928	0.019	0.019	0.000	0.000	0.000	0.000
228	A	308	PHE	0	0.022	-0.006	19.222	-0.024	-0.024	0.000	0.000	0.000	0.000
229	A	309	VAL	0	-0.004	0.005	16.165	0.033	0.033	0.000	0.000	0.000	0.000
230	A	310	HIS	0	0.000	-0.001	19.345	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	311	PRO	0	0.000	0.007	22.333	0.007	0.007	0.000	0.000	0.000	0.000
232	A	312	ARG	1	0.875	0.940	23.531	0.158	0.158	0.000	0.000	0.000	0.000
233	A	313	PHE	0	0.007	-0.013	26.216	0.011	0.011	0.000	0.000	0.000	0.000
234	A	314	GLY	0	0.042	0.024	22.701	0.015	0.015	0.000	0.000	0.000	0.000
235	A	315	PRO	0	-0.047	-0.017	19.834	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	316	ILE	0	0.000	-0.003	21.555	0.031	0.031	0.000	0.000	0.000	0.000
237	A	317	LYS	1	0.893	0.950	22.225	0.101	0.101	0.000	0.000	0.000	0.000
238	A	318	CYS	0	-0.060	-0.014	22.304	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	319	ILE	0	0.009	0.014	25.079	0.011	0.011	0.000	0.000	0.000	0.000
240	A	320	ARG	1	0.818	0.907	19.344	0.258	0.258	0.000	0.000	0.000	0.000
241	A	321	THR	0	0.031	0.002	25.658	0.010	0.010	0.000	0.000	0.000	0.000
242	A	322	LEU	0	-0.038	-0.027	25.788	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	323	ARG	1	0.834	0.907	27.736	0.070	0.070	0.000	0.000	0.000	0.000
244	A	324	ALA	0	-0.023	-0.010	29.880	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	325	VAL	0	-0.024	0.000	31.814	0.007	0.007	0.000	0.000	0.000	0.000
246	A	326	GLU	-1	-0.892	-0.954	34.163	-0.090	-0.090	0.000	0.000	0.000	0.000
247	A	327	ALA	0	-0.026	-0.015	37.213	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	328	ASP	-1	-0.859	-0.906	38.826	-0.071	-0.071	0.000	0.000	0.000	0.000
249	A	329	GLU	-1	-0.858	-0.904	36.477	-0.071	-0.071	0.000	0.000	0.000	0.000
250	A	330	GLU	-1	-0.764	-0.856	37.791	-0.062	-0.062	0.000	0.000	0.000	0.000
251	A	331	LEU	0	-0.040	-0.009	32.691	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	332	THR	0	-0.009	-0.023	34.199	0.005	0.005	0.000	0.000	0.000	0.000
253	A	333	VAL	0	-0.008	-0.014	30.108	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	334	ALA	0	-0.003	0.003	29.876	0.007	0.007	0.000	0.000	0.000	0.000
255	A	335	TYR	0	0.014	-0.016	31.005	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	336	GLY	0	0.002	0.001	28.738	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	337	TYR	0	-0.035	-0.004	28.206	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:81:VAL)