FMO DATABASE

FMODB ID: 17L4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3245797.455083
FMO2-HF: Nuclear repulsion	3144066.516581
FMO2-HF: Total energy	-101730.938502
FMO2-MP2: Total energy	-102024.245062

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.
-11.498	-5.038	3.597	-3.863	-6.194	-0.033

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 : -0.016 / q_NPA : -0.019

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	-0.051	-0.021	3.331	-0.930	1.416	0.165	-0.889	-1.622	-0.001
4	A	84	GLY	0	0.035	0.002	4.568	-0.111	-0.067	-0.001	-0.007	-0.036	0.000
5	A	85	THR	0	-0.095	-0.065	8.302	0.104	0.104	0.000	0.000	0.000	0.000
6	A	86	TYR	0	-0.006	0.000	11.211	0.031	0.031	0.000	0.000	0.000	0.000
7	A	87	VAL	0	-0.036	-0.015	13.622	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	88	ASP	-1	-0.925	-0.975	17.421	0.069	0.069	0.000	0.000	0.000	0.000
9	A	89	GLY	0	-0.052	-0.013	16.215	0.010	0.010	0.000	0.000	0.000	0.000
10	A	90	GLU	-1	-0.923	-0.960	15.285	0.160	0.160	0.000	0.000	0.000	0.000
11	A	91	LEU	0	-0.016	-0.014	9.532	-0.047	-0.047	0.000	0.000	0.000	0.000
12	A	92	ASN	0	0.023	0.008	13.528	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	93	GLY	0	-0.012	0.040	14.938	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	94	PRO	0	-0.021	-0.028	12.274	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	95	ALA	0	0.015	0.005	8.514	0.041	0.041	0.000	0.000	0.000	0.000
16	A	96	GLN	0	-0.009	0.003	6.367	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	97	GLU	-1	-0.794	-0.896	4.634	-1.476	-1.188	-0.001	-0.061	-0.226	0.000
18	A	98	TYR	0	-0.059	-0.037	2.396	0.105	2.149	0.605	-0.712	-1.937	-0.001
19	A	99	ASP	-1	-0.809	-0.909	2.160	-9.402	-7.887	2.831	-2.178	-2.168	-0.031
20	A	100	THR	0	0.036	-0.012	4.353	-0.545	-0.363	-0.001	-0.014	-0.168	0.000
21	A	101	ASP	-1	-1.013	-0.983	5.342	-0.520	-0.479	-0.001	-0.002	-0.037	0.000
22	A	102	GLY	0	-0.045	-0.029	5.212	0.224	0.224	0.000	0.000	0.000	0.000
23	A	103	ARG	1	0.910	0.968	6.297	0.939	0.939	0.000	0.000	0.000	0.000
24	A	104	LEU	0	-0.024	-0.005	6.734	-0.547	-0.547	0.000	0.000	0.000	0.000
25	A	105	ILE	0	0.014	-0.002	5.410	0.370	0.370	0.000	0.000	0.000	0.000
26	A	106	PHE	0	-0.001	-0.011	8.015	0.415	0.415	0.000	0.000	0.000	0.000
27	A	107	LYS	1	0.963	0.982	9.074	0.344	0.344	0.000	0.000	0.000	0.000
28	A	108	GLY	0	0.023	0.016	11.462	0.128	0.128	0.000	0.000	0.000	0.000
29	A	109	GLN	0	-0.115	-0.063	12.772	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	110	TYR	0	-0.014	-0.007	9.494	0.094	0.094	0.000	0.000	0.000	0.000
31	A	111	LYS	1	0.921	0.954	14.663	0.015	0.015	0.000	0.000	0.000	0.000
32	A	112	ASP	-1	-0.861	-0.921	18.001	0.038	0.038	0.000	0.000	0.000	0.000
33	A	113	ASN	0	-0.010	-0.023	13.986	0.038	0.038	0.000	0.000	0.000	0.000
34	A	114	ILE	0	0.005	0.025	14.637	0.041	0.041	0.000	0.000	0.000	0.000
35	A	115	ARG	1	0.855	0.933	9.163	0.244	0.244	0.000	0.000	0.000	0.000
36	A	116	HIS	0	0.092	0.032	15.601	0.036	0.036	0.000	0.000	0.000	0.000
37	A	117	GLY	0	0.038	0.025	17.741	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	118	VAL	0	-0.019	-0.016	19.395	0.001	0.001	0.000	0.000	0.000	0.000
39	A	119	CYS	0	-0.072	-0.006	14.626	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	120	TRP	0	0.045	0.019	14.581	0.051	0.051	0.000	0.000	0.000	0.000
41	A	121	ILE	0	0.015	0.006	11.819	-0.120	-0.120	0.000	0.000	0.000	0.000
42	A	122	TYR	0	-0.027	-0.026	11.260	0.071	0.071	0.000	0.000	0.000	0.000
43	A	123	TYR	0	0.018	0.012	11.285	-0.094	-0.094	0.000	0.000	0.000	0.000
44	A	124	PRO	0	0.020	-0.007	11.034	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	125	ASP	-1	-0.867	-0.931	13.293	-0.302	-0.302	0.000	0.000	0.000	0.000
46	A	126	GLY	0	0.021	-0.002	15.802	0.037	0.037	0.000	0.000	0.000	0.000
47	A	127	GLY	0	0.001	0.020	17.395	0.016	0.016	0.000	0.000	0.000	0.000
48	A	128	SER	0	-0.036	-0.030	16.212	-0.062	-0.062	0.000	0.000	0.000	0.000
49	A	129	LEU	0	-0.019	0.003	16.296	0.057	0.057	0.000	0.000	0.000	0.000
50	A	130	VAL	0	-0.010	-0.001	16.777	-0.046	-0.046	0.000	0.000	0.000	0.000
51	A	131	GLY	0	0.030	-0.003	19.189	0.036	0.036	0.000	0.000	0.000	0.000
52	A	132	GLU	-1	-1.010	-0.999	19.733	-0.134	-0.134	0.000	0.000	0.000	0.000
53	A	133	VAL	0	-0.050	-0.006	16.852	0.006	0.006	0.000	0.000	0.000	0.000
54	A	134	ASN	0	-0.002	-0.003	20.292	0.003	0.003	0.000	0.000	0.000	0.000
55	A	135	GLU	-1	-0.947	-0.999	21.196	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	136	ASP	-1	-0.947	-0.937	20.568	0.067	0.067	0.000	0.000	0.000	0.000
57	A	137	GLY	0	-0.059	-0.047	17.218	0.020	0.020	0.000	0.000	0.000	0.000
58	A	138	GLU	-1	-0.885	-0.948	16.584	0.022	0.022	0.000	0.000	0.000	0.000
59	A	139	MET	0	-0.032	-0.010	16.452	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	140	THR	0	-0.002	-0.002	19.469	0.002	0.002	0.000	0.000	0.000	0.000
61	A	141	GLY	0	0.015	0.003	23.149	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	142	GLU	-1	-0.958	-0.994	26.104	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	143	LYS	1	0.889	0.946	27.034	0.088	0.088	0.000	0.000	0.000	0.000
64	A	144	ILE	0	0.024	0.040	21.429	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	145	ALA	0	0.008	-0.007	22.468	0.014	0.014	0.000	0.000	0.000	0.000
66	A	146	TYR	0	0.050	0.038	19.330	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	147	VAL	0	-0.035	-0.023	20.734	0.023	0.023	0.000	0.000	0.000	0.000
68	A	148	TYR	0	-0.024	-0.037	20.804	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	149	PRO	0	0.026	-0.003	20.628	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	150	ASP	-1	-0.824	-0.870	21.728	-0.209	-0.209	0.000	0.000	0.000	0.000
71	A	151	GLU	-1	-0.976	-0.984	20.512	-0.374	-0.374	0.000	0.000	0.000	0.000
72	A	152	ARG	1	0.935	0.967	23.210	0.165	0.165	0.000	0.000	0.000	0.000
73	A	153	THR	0	-0.034	-0.026	26.723	0.017	0.017	0.000	0.000	0.000	0.000
74	A	154	ALA	0	0.001	-0.005	25.485	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	155	LEU	0	-0.037	-0.013	25.657	0.018	0.018	0.000	0.000	0.000	0.000
76	A	156	TYR	0	-0.004	-0.020	25.824	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	157	GLY	0	0.023	0.009	27.162	0.012	0.012	0.000	0.000	0.000	0.000
78	A	158	LYS	1	0.980	1.004	27.116	0.031	0.031	0.000	0.000	0.000	0.000
79	A	159	PHE	0	-0.010	-0.021	22.256	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	160	ILE	0	-0.019	-0.030	24.201	0.003	0.003	0.000	0.000	0.000	0.000
81	A	161	ASP	-1	-0.874	-0.947	18.945	0.035	0.035	0.000	0.000	0.000	0.000
82	A	162	GLY	0	-0.026	-0.007	18.791	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	163	GLU	-1	-0.959	-0.970	19.779	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	164	MET	0	-0.033	-0.010	22.825	0.002	0.002	0.000	0.000	0.000	0.000
85	A	165	ILE	0	-0.053	-0.001	25.554	0.009	0.009	0.000	0.000	0.000	0.000
86	A	166	GLU	-1	-0.952	-1.000	28.861	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	167	GLY	0	-0.025	0.005	28.715	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	168	LYS	1	0.959	0.963	29.608	0.076	0.076	0.000	0.000	0.000	0.000
89	A	169	LEU	0	0.037	0.023	30.432	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	170	ALA	0	-0.045	-0.026	29.365	0.008	0.008	0.000	0.000	0.000	0.000
91	A	171	THR	0	0.030	0.017	29.612	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	172	LEU	0	-0.047	-0.023	23.357	0.007	0.007	0.000	0.000	0.000	0.000
93	A	173	MET	0	-0.064	-0.032	27.550	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	174	SER	0	-0.037	-0.023	27.350	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	175	THR	0	0.022	-0.007	22.329	0.000	0.000	0.000	0.000	0.000	0.000
96	A	176	GLU	-1	-0.953	-0.954	23.626	-0.167	-0.167	0.000	0.000	0.000	0.000
97	A	177	GLU	-1	-0.961	-0.984	23.092	-0.174	-0.174	0.000	0.000	0.000	0.000
98	A	178	GLY	0	-0.035	-0.021	20.019	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	179	ARG	1	0.929	0.955	20.683	0.156	0.156	0.000	0.000	0.000	0.000
100	A	180	PRO	0	0.036	0.041	22.138	0.006	0.006	0.000	0.000	0.000	0.000
101	A	181	HIS	0	-0.010	0.005	24.819	0.012	0.012	0.000	0.000	0.000	0.000
102	A	182	PHE	0	0.018	-0.010	23.765	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	183	GLU	-1	-0.930	-0.965	29.740	-0.097	-0.097	0.000	0.000	0.000	0.000
104	A	184	LEU	0	-0.042	-0.028	32.372	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	185	MET	0	0.036	0.032	33.499	0.001	0.001	0.000	0.000	0.000	0.000
106	A	186	PRO	0	-0.029	-0.021	36.035	0.005	0.005	0.000	0.000	0.000	0.000
107	A	187	GLY	0	0.008	0.002	38.897	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	188	ASN	0	-0.051	-0.037	39.270	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	189	SER	0	-0.019	-0.004	36.103	0.005	0.005	0.000	0.000	0.000	0.000
110	A	190	VAL	0	-0.003	0.018	33.954	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	191	TYR	0	-0.034	-0.027	29.951	0.002	0.002	0.000	0.000	0.000	0.000
112	A	192	HIS	0	-0.012	-0.012	29.075	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	193	PHE	0	0.009	0.005	23.392	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	194	ASP	-1	-0.831	-0.904	27.489	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	195	LYS	1	0.935	0.992	23.138	0.001	0.001	0.000	0.000	0.000	0.000
116	A	196	SER	0	-0.020	-0.019	28.115	0.007	0.007	0.000	0.000	0.000	0.000
117	A	197	THR	0	0.007	-0.014	30.004	0.006	0.006	0.000	0.000	0.000	0.000
118	A	198	SER	0	0.051	0.015	32.520	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	199	SER	0	-0.057	-0.021	34.832	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	200	CYS	0	-0.042	-0.010	35.506	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	201	ILE	0	0.039	0.030	32.988	0.000	0.000	0.000	0.000	0.000	0.000
122	A	202	SER	0	0.013	-0.012	33.205	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	203	THR	0	-0.036	-0.030	34.490	0.005	0.005	0.000	0.000	0.000	0.000
124	A	204	ASN	0	-0.098	-0.060	35.834	0.000	0.000	0.000	0.000	0.000	0.000
125	A	205	ALA	0	0.023	0.012	36.664	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	206	LEU	0	0.018	-0.004	38.039	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	207	LEU	0	-0.025	0.022	34.363	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	208	PRO	0	0.056	0.012	35.108	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	209	ASP	-1	-0.733	-0.864	28.665	-0.128	-0.128	0.000	0.000	0.000	0.000
130	A	210	PRO	0	-0.033	-0.022	30.066	0.000	0.000	0.000	0.000	0.000	0.000
131	A	211	TYR	0	0.020	0.001	25.948	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	212	GLU	-1	-0.732	-0.846	29.797	-0.100	-0.100	0.000	0.000	0.000	0.000
133	A	213	SER	0	-0.062	-0.018	31.231	0.005	0.005	0.000	0.000	0.000	0.000
134	A	214	GLU	-1	-0.961	-0.994	32.830	-0.118	-0.118	0.000	0.000	0.000	0.000
135	A	215	ARG	1	0.843	0.914	28.718	0.161	0.161	0.000	0.000	0.000	0.000
136	A	216	VAL	0	-0.014	0.018	33.307	0.001	0.001	0.000	0.000	0.000	0.000
137	A	217	TYR	0	-0.130	-0.129	35.384	0.004	0.004	0.000	0.000	0.000	0.000
138	A	218	VAL	0	0.020	0.016	38.559	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	219	ALA	0	-0.025	-0.013	40.510	0.002	0.002	0.000	0.000	0.000	0.000
140	A	220	GLU	-1	-0.929	-0.963	43.369	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	221	SER	0	-0.029	-0.034	42.150	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	222	LEU	0	-0.038	-0.023	43.426	0.003	0.003	0.000	0.000	0.000	0.000
143	A	223	ILE	0	-0.048	-0.013	40.517	0.002	0.002	0.000	0.000	0.000	0.000
144	A	224	SER	0	-0.008	-0.033	44.988	0.001	0.001	0.000	0.000	0.000	0.000
145	A	225	SER	0	-0.076	-0.043	45.787	0.001	0.001	0.000	0.000	0.000	0.000
146	A	226	ALA	0	-0.047	-0.019	42.846	0.002	0.002	0.000	0.000	0.000	0.000
147	A	227	GLY	0	0.038	0.051	44.461	0.001	0.001	0.000	0.000	0.000	0.000
148	A	228	GLU	-1	-0.858	-0.937	42.458	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	229	GLY	0	0.051	0.021	39.974	0.000	0.000	0.000	0.000	0.000	0.000
150	A	230	LEU	0	-0.052	-0.012	33.146	0.000	0.000	0.000	0.000	0.000	0.000
151	A	231	PHE	0	0.015	0.003	37.488	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	232	SER	0	0.018	0.008	34.679	0.000	0.000	0.000	0.000	0.000	0.000
153	A	233	LYS	1	0.868	0.935	35.914	0.093	0.093	0.000	0.000	0.000	0.000
154	A	234	VAL	0	-0.031	-0.017	33.523	0.002	0.002	0.000	0.000	0.000	0.000
155	A	235	ALA	0	0.017	0.024	35.243	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	236	VAL	0	-0.028	-0.021	29.724	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	237	GLY	0	0.049	0.022	28.822	0.007	0.007	0.000	0.000	0.000	0.000
158	A	238	PRO	0	-0.028	-0.010	25.982	0.002	0.002	0.000	0.000	0.000	0.000
159	A	239	ASN	0	-0.034	-0.023	21.322	-0.036	-0.036	0.000	0.000	0.000	0.000
160	A	240	THR	0	0.047	0.024	23.130	-0.027	-0.027	0.000	0.000	0.000	0.000
161	A	241	VAL	0	-0.005	0.015	22.086	0.016	0.016	0.000	0.000	0.000	0.000
162	A	242	MET	0	0.000	0.006	25.210	0.000	0.000	0.000	0.000	0.000	0.000
163	A	243	SER	0	-0.073	-0.061	28.002	0.012	0.012	0.000	0.000	0.000	0.000
164	A	244	PHE	0	0.008	-0.001	23.916	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	245	TYR	0	0.003	-0.010	27.211	0.007	0.007	0.000	0.000	0.000	0.000
166	A	246	ASN	0	-0.008	-0.007	27.883	0.002	0.002	0.000	0.000	0.000	0.000
167	A	247	GLY	0	0.043	-0.010	29.641	0.001	0.001	0.000	0.000	0.000	0.000
168	A	248	VAL	0	-0.031	0.014	31.015	0.001	0.001	0.000	0.000	0.000	0.000
169	A	249	ARG	1	0.829	0.927	24.668	0.035	0.035	0.000	0.000	0.000	0.000
170	A	250	ILE	0	0.026	0.005	30.860	0.006	0.006	0.000	0.000	0.000	0.000
171	A	251	THR	0	0.012	0.018	31.088	0.000	0.000	0.000	0.000	0.000	0.000
172	A	252	HIS	0	0.076	0.015	27.721	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	253	GLN	0	-0.019	0.000	32.783	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	254	GLU	-1	-0.965	-1.005	35.815	0.002	0.002	0.000	0.000	0.000	0.000
175	A	255	VAL	0	0.001	0.010	34.684	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	256	ASP	-1	-0.909	-0.965	35.279	0.001	0.001	0.000	0.000	0.000	0.000
177	A	257	SER	0	-0.089	-0.006	38.436	0.001	0.001	0.000	0.000	0.000	0.000
178	A	258	ARG	1	0.809	0.888	41.303	0.002	0.002	0.000	0.000	0.000	0.000
179	A	259	ASP	-1	-0.755	-0.906	41.843	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	260	TRP	0	-0.074	-0.041	42.266	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	261	ALA	0	-0.038	0.010	42.832	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	262	LEU	0	-0.033	-0.036	41.999	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	263	ASN	0	0.035	0.027	38.173	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	264	GLY	0	-0.039	-0.016	38.107	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	265	ASN	0	-0.030	-0.009	36.079	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	266	THR	0	0.028	0.029	33.825	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	267	LEU	0	-0.021	-0.001	27.525	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	268	SER	0	-0.004	0.008	27.257	0.005	0.005	0.000	0.000	0.000	0.000
189	A	269	LEU	0	-0.078	-0.037	22.946	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	270	ASP	-1	-0.857	-0.965	21.850	0.002	0.002	0.000	0.000	0.000	0.000
191	A	271	GLU	-1	-0.980	-0.986	23.342	0.068	0.068	0.000	0.000	0.000	0.000
192	A	272	GLU	-1	-0.963	-0.972	24.903	0.066	0.066	0.000	0.000	0.000	0.000
193	A	273	THR	0	-0.094	-0.033	25.753	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	274	VAL	0	0.006	0.021	27.388	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	275	ILE	0	-0.051	-0.015	27.153	0.003	0.003	0.000	0.000	0.000	0.000
196	A	276	ASP	-1	-0.796	-0.922	30.405	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	277	VAL	0	-0.047	-0.011	34.045	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	278	PRO	0	0.020	0.013	36.324	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	279	GLU	-1	-0.923	-0.993	39.721	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	280	PRO	0	-0.068	-0.013	42.695	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	281	TYR	0	0.010	-0.016	38.759	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	282	ASN	0	0.063	0.058	39.613	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	283	HIS	0	0.042	0.073	40.772	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	284	VAL	0	0.114	0.046	39.976	0.001	0.001	0.000	0.000	0.000	0.000
205	A	285	SER	0	-0.103	-0.098	41.807	0.000	0.000	0.000	0.000	0.000	0.000
206	A	286	LYS	1	0.872	0.926	43.301	0.028	0.028	0.000	0.000	0.000	0.000
207	A	287	TYR	0	-0.006	-0.012	32.736	0.003	0.003	0.000	0.000	0.000	0.000
208	A	288	CYS	0	-0.029	-0.015	37.505	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	289	ALA	0	-0.006	0.018	33.397	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	290	SER	0	0.045	0.012	30.739	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	291	LEU	0	-0.047	-0.041	32.532	0.008	0.008	0.000	0.000	0.000	0.000
212	A	292	GLY	0	0.059	0.039	30.938	0.001	0.001	0.000	0.000	0.000	0.000
213	A	293	HIS	0	-0.017	-0.016	31.958	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	294	LYS	1	0.812	0.904	34.305	0.056	0.056	0.000	0.000	0.000	0.000
215	A	295	ALA	0	-0.020	0.011	33.380	0.001	0.001	0.000	0.000	0.000	0.000
216	A	296	ASN	0	-0.005	0.002	35.384	0.006	0.006	0.000	0.000	0.000	0.000
217	A	297	HIS	0	0.016	0.005	35.356	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	298	SER	0	0.012	-0.001	35.665	0.003	0.003	0.000	0.000	0.000	0.000
219	A	299	PHE	0	-0.018	-0.014	35.362	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	300	THR	0	-0.065	-0.032	35.443	0.000	0.000	0.000	0.000	0.000	0.000
221	A	301	PRO	0	-0.018	0.017	31.586	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	302	ASN	0	-0.036	-0.025	32.307	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	303	CYS	0	-0.020	0.011	29.006	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	304	ILE	0	-0.003	0.001	24.181	0.013	0.013	0.000	0.000	0.000	0.000
225	A	305	TYR	0	0.016	0.006	25.736	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	306	ASP	-1	-0.875	-0.953	19.621	-0.250	-0.250	0.000	0.000	0.000	0.000
227	A	307	MET	0	0.001	0.010	17.907	0.022	0.022	0.000	0.000	0.000	0.000
228	A	308	PHE	0	0.033	-0.003	19.147	-0.031	-0.031	0.000	0.000	0.000	0.000
229	A	309	VAL	0	0.005	0.009	15.908	0.039	0.039	0.000	0.000	0.000	0.000
230	A	310	HIS	0	-0.005	0.008	19.221	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	311	PRO	0	-0.006	0.004	22.281	0.017	0.017	0.000	0.000	0.000	0.000
232	A	312	ARG	1	0.911	0.962	23.331	0.087	0.087	0.000	0.000	0.000	0.000
233	A	313	PHE	0	0.001	-0.014	25.991	0.012	0.012	0.000	0.000	0.000	0.000
234	A	314	GLY	0	0.039	0.021	22.519	0.014	0.014	0.000	0.000	0.000	0.000
235	A	315	PRO	0	-0.051	-0.026	19.748	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	316	ILE	0	0.001	0.002	21.428	0.020	0.020	0.000	0.000	0.000	0.000
237	A	317	LYS	1	0.927	0.963	22.175	0.082	0.082	0.000	0.000	0.000	0.000
238	A	318	CYS	0	-0.053	-0.014	22.176	0.004	0.004	0.000	0.000	0.000	0.000
239	A	319	ILE	0	-0.013	0.014	25.077	0.002	0.002	0.000	0.000	0.000	0.000
240	A	320	ARG	1	0.885	0.944	19.569	0.280	0.280	0.000	0.000	0.000	0.000
241	A	321	THR	0	0.025	0.003	25.737	0.003	0.003	0.000	0.000	0.000	0.000
242	A	322	LEU	0	-0.038	-0.033	26.017	-0.017	-0.017	0.000	0.000	0.000	0.000
243	A	323	ARG	1	0.850	0.922	27.902	0.105	0.105	0.000	0.000	0.000	0.000
244	A	324	ALA	0	-0.017	-0.009	30.041	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	325	VAL	0	-0.026	0.002	31.902	0.006	0.006	0.000	0.000	0.000	0.000
246	A	326	GLU	-1	-0.911	-0.957	34.289	-0.113	-0.113	0.000	0.000	0.000	0.000
247	A	327	ALA	0	-0.015	-0.019	37.307	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	328	ASP	-1	-0.851	-0.875	38.903	-0.074	-0.074	0.000	0.000	0.000	0.000
249	A	329	GLU	-1	-0.880	-0.923	37.027	-0.096	-0.096	0.000	0.000	0.000	0.000
250	A	330	GLU	-1	-0.774	-0.869	37.869	-0.066	-0.066	0.000	0.000	0.000	0.000
251	A	331	LEU	0	-0.047	-0.026	32.632	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	332	THR	0	-0.001	-0.015	34.300	0.005	0.005	0.000	0.000	0.000	0.000
253	A	333	VAL	0	-0.008	-0.013	30.490	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	334	ALA	0	-0.006	0.000	30.022	0.008	0.008	0.000	0.000	0.000	0.000
255	A	335	TYR	0	0.019	-0.013	31.110	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	336	GLY	0	0.000	-0.003	28.825	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	337	TYR	0	0.001	0.013	28.289	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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