FMO DATABASE

FMODB ID: 85V2Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3252003.700517
FMO2-HF: Nuclear repulsion	3150270.333674
FMO2-HF: Total energy	-101733.366843
FMO2-MP2: Total energy	-102026.54734

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.
-12.898	-8.069	6.808	-5.227	-6.41	-0.039

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 : 0.006 / q_NPA : 0.006

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	-0.041	-0.028	3.345	-0.761	1.997	0.120	-1.343	-1.536	0.003
4	A	84	GLY	0	0.042	0.009	4.779	-0.173	-0.140	-0.001	-0.004	-0.027	0.000
5	A	85	THR	0	-0.084	-0.045	8.607	0.160	0.160	0.000	0.000	0.000	0.000
6	A	86	TYR	0	-0.022	-0.008	11.593	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	87	VAL	0	-0.029	-0.018	14.096	0.031	0.031	0.000	0.000	0.000	0.000
8	A	88	ASP	-1	-0.942	-0.977	17.898	-0.063	-0.063	0.000	0.000	0.000	0.000
9	A	89	GLY	0	-0.027	-0.005	16.771	0.011	0.011	0.000	0.000	0.000	0.000
10	A	90	GLU	-1	-0.874	-0.931	15.467	-0.145	-0.145	0.000	0.000	0.000	0.000
11	A	91	LEU	0	-0.013	-0.011	9.865	0.007	0.007	0.000	0.000	0.000	0.000
12	A	92	ASN	0	-0.009	-0.014	13.751	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	93	GLY	0	-0.002	0.028	15.429	0.037	0.037	0.000	0.000	0.000	0.000
14	A	94	PRO	0	-0.009	-0.021	12.686	-0.063	-0.063	0.000	0.000	0.000	0.000
15	A	95	ALA	0	-0.003	-0.007	8.822	0.040	0.040	0.000	0.000	0.000	0.000
16	A	96	GLN	0	0.001	0.010	6.468	0.163	0.163	0.000	0.000	0.000	0.000
17	A	97	GLU	-1	-0.779	-0.853	4.524	-2.889	-2.591	-0.001	-0.064	-0.233	0.000
18	A	98	TYR	0	-0.023	-0.025	2.307	0.733	2.402	0.766	-0.622	-1.814	-0.001
19	A	99	ASP	-1	-0.786	-0.905	1.992	-10.323	-10.503	5.925	-3.165	-2.580	-0.041
20	A	100	THR	0	-0.042	-0.046	4.282	0.376	0.627	-0.001	-0.029	-0.220	0.000
21	A	101	ASP	-1	-0.925	-0.942	5.668	0.199	0.199	0.000	0.000	0.000	0.000
22	A	102	GLY	0	-0.044	-0.020	5.180	0.103	0.103	0.000	0.000	0.000	0.000
23	A	103	ARG	1	0.837	0.931	6.251	0.509	0.509	0.000	0.000	0.000	0.000
24	A	104	LEU	0	-0.040	-0.013	6.428	-0.702	-0.702	0.000	0.000	0.000	0.000
25	A	105	ILE	0	-0.004	-0.004	5.056	0.362	0.362	0.000	0.000	0.000	0.000
26	A	106	PHE	0	0.011	0.002	7.876	0.398	0.398	0.000	0.000	0.000	0.000
27	A	107	LYS	1	0.959	0.973	9.130	0.487	0.487	0.000	0.000	0.000	0.000
28	A	108	GLY	0	0.039	0.021	11.633	0.140	0.140	0.000	0.000	0.000	0.000
29	A	109	GLN	0	-0.123	-0.070	13.060	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	110	TYR	0	-0.036	-0.042	9.120	0.085	0.085	0.000	0.000	0.000	0.000
31	A	111	LYS	1	0.800	0.865	15.030	0.271	0.271	0.000	0.000	0.000	0.000
32	A	112	ASP	-1	-0.789	-0.855	18.214	-0.222	-0.222	0.000	0.000	0.000	0.000
33	A	113	ASN	0	-0.034	-0.033	14.045	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	114	ILE	0	0.000	0.025	14.157	-0.067	-0.067	0.000	0.000	0.000	0.000
35	A	115	ARG	1	0.853	0.927	8.977	1.268	1.268	0.000	0.000	0.000	0.000
36	A	116	HIS	0	0.076	0.023	15.114	0.062	0.062	0.000	0.000	0.000	0.000
37	A	117	GLY	0	0.071	0.039	18.100	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	118	VAL	0	-0.013	-0.013	19.308	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	119	CYS	0	-0.079	-0.016	14.869	-0.056	-0.056	0.000	0.000	0.000	0.000
40	A	120	TRP	0	-0.002	-0.018	14.538	0.089	0.089	0.000	0.000	0.000	0.000
41	A	121	ILE	0	0.018	0.013	11.833	-0.190	-0.190	0.000	0.000	0.000	0.000
42	A	122	TYR	0	-0.015	-0.020	10.940	0.149	0.149	0.000	0.000	0.000	0.000
43	A	123	TYR	0	0.040	0.018	11.309	-0.167	-0.167	0.000	0.000	0.000	0.000
44	A	124	PRO	0	0.009	-0.008	10.599	0.044	0.044	0.000	0.000	0.000	0.000
45	A	125	ASP	-1	-0.829	-0.902	12.977	-0.369	-0.369	0.000	0.000	0.000	0.000
46	A	126	GLY	0	0.043	0.006	15.762	0.061	0.061	0.000	0.000	0.000	0.000
47	A	127	GLY	0	0.011	0.021	17.211	0.010	0.010	0.000	0.000	0.000	0.000
48	A	128	SER	0	-0.054	-0.030	15.990	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	129	LEU	0	-0.011	-0.001	16.341	0.079	0.079	0.000	0.000	0.000	0.000
50	A	130	VAL	0	-0.010	0.003	16.650	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	131	GLY	0	0.050	0.009	19.025	0.060	0.060	0.000	0.000	0.000	0.000
52	A	132	GLU	-1	-1.013	-0.998	19.764	-0.348	-0.348	0.000	0.000	0.000	0.000
53	A	133	VAL	0	-0.019	0.010	16.461	0.015	0.015	0.000	0.000	0.000	0.000
54	A	134	ASN	0	-0.028	-0.027	19.937	0.011	0.011	0.000	0.000	0.000	0.000
55	A	135	GLU	-1	-0.966	-0.991	20.412	-0.233	-0.233	0.000	0.000	0.000	0.000
56	A	136	ASP	-1	-0.924	-0.953	20.044	-0.230	-0.230	0.000	0.000	0.000	0.000
57	A	137	GLY	0	-0.042	-0.027	16.420	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	138	GLU	-1	-0.848	-0.887	16.000	-0.359	-0.359	0.000	0.000	0.000	0.000
59	A	139	MET	0	-0.043	-0.019	16.291	0.023	0.023	0.000	0.000	0.000	0.000
60	A	140	THR	0	-0.057	-0.051	18.850	0.027	0.027	0.000	0.000	0.000	0.000
61	A	141	GLY	0	0.022	0.008	22.482	0.003	0.003	0.000	0.000	0.000	0.000
62	A	142	GLU	-1	-0.863	-0.925	25.539	-0.189	-0.189	0.000	0.000	0.000	0.000
63	A	143	LYS	1	0.874	0.934	26.669	0.213	0.213	0.000	0.000	0.000	0.000
64	A	144	ILE	0	0.049	0.053	21.183	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	145	ALA	0	0.009	-0.008	22.368	0.036	0.036	0.000	0.000	0.000	0.000
66	A	146	TYR	0	0.010	0.016	19.180	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	147	VAL	0	-0.035	-0.025	20.706	0.040	0.040	0.000	0.000	0.000	0.000
68	A	148	TYR	0	-0.022	-0.048	20.566	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	149	PRO	0	0.002	-0.007	20.230	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	150	ASP	-1	-0.786	-0.855	21.495	-0.235	-0.235	0.000	0.000	0.000	0.000
71	A	151	GLU	-1	-0.980	-0.980	19.787	-0.414	-0.414	0.000	0.000	0.000	0.000
72	A	152	ARG	1	0.904	0.953	22.766	0.202	0.202	0.000	0.000	0.000	0.000
73	A	153	THR	0	-0.018	-0.035	26.341	0.015	0.015	0.000	0.000	0.000	0.000
74	A	154	ALA	0	0.002	-0.003	25.341	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	155	LEU	0	-0.026	-0.010	25.560	0.026	0.026	0.000	0.000	0.000	0.000
76	A	156	TYR	0	0.011	0.002	25.677	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	157	GLY	0	-0.011	-0.012	27.124	0.023	0.023	0.000	0.000	0.000	0.000
78	A	158	LYS	1	0.823	0.904	27.189	0.165	0.165	0.000	0.000	0.000	0.000
79	A	159	PHE	0	-0.017	-0.016	22.375	0.005	0.005	0.000	0.000	0.000	0.000
80	A	160	ILE	0	-0.022	-0.023	23.711	0.008	0.008	0.000	0.000	0.000	0.000
81	A	161	ASP	-1	-0.825	-0.923	17.583	-0.428	-0.428	0.000	0.000	0.000	0.000
82	A	162	GLY	0	-0.003	0.000	18.656	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	163	GLU	-1	-0.965	-0.970	19.677	-0.195	-0.195	0.000	0.000	0.000	0.000
84	A	164	MET	0	-0.026	-0.003	22.645	0.010	0.010	0.000	0.000	0.000	0.000
85	A	165	ILE	0	-0.029	-0.018	25.504	0.022	0.022	0.000	0.000	0.000	0.000
86	A	166	GLU	-1	-0.895	-0.956	28.588	-0.131	-0.131	0.000	0.000	0.000	0.000
87	A	167	GLY	0	0.005	0.021	28.516	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	168	LYS	1	0.840	0.896	29.379	0.165	0.165	0.000	0.000	0.000	0.000
89	A	169	LEU	0	0.027	0.013	30.400	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	170	ALA	0	-0.030	-0.017	28.843	0.010	0.010	0.000	0.000	0.000	0.000
91	A	171	THR	0	0.016	0.005	29.417	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	172	LEU	0	-0.033	-0.005	22.996	0.004	0.004	0.000	0.000	0.000	0.000
93	A	173	MET	0	-0.079	-0.035	27.537	0.010	0.010	0.000	0.000	0.000	0.000
94	A	174	SER	0	-0.067	-0.052	27.561	0.004	0.004	0.000	0.000	0.000	0.000
95	A	175	THR	0	0.051	0.011	22.185	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	176	GLU	-1	-0.898	-0.913	23.224	-0.226	-0.226	0.000	0.000	0.000	0.000
97	A	177	GLU	-1	-0.872	-0.932	23.246	-0.264	-0.264	0.000	0.000	0.000	0.000
98	A	178	GLY	0	0.003	-0.005	19.959	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	179	ARG	1	0.825	0.912	20.301	0.237	0.237	0.000	0.000	0.000	0.000
100	A	180	PRO	0	0.018	0.016	21.826	0.021	0.021	0.000	0.000	0.000	0.000
101	A	181	HIS	0	-0.029	-0.005	24.553	0.009	0.009	0.000	0.000	0.000	0.000
102	A	182	PHE	0	0.041	-0.003	23.435	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	183	GLU	-1	-0.948	-0.967	29.439	-0.143	-0.143	0.000	0.000	0.000	0.000
104	A	184	LEU	0	-0.021	-0.020	32.173	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	185	MET	0	0.015	0.014	33.124	0.007	0.007	0.000	0.000	0.000	0.000
106	A	186	PRO	0	-0.033	-0.025	35.757	0.003	0.003	0.000	0.000	0.000	0.000
107	A	187	GLY	0	0.011	0.004	39.144	0.002	0.002	0.000	0.000	0.000	0.000
108	A	188	ASN	0	-0.041	-0.027	39.326	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	189	SER	0	-0.019	-0.003	36.072	0.003	0.003	0.000	0.000	0.000	0.000
110	A	190	VAL	0	-0.028	-0.006	33.687	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	191	TYR	0	-0.038	-0.025	29.579	0.007	0.007	0.000	0.000	0.000	0.000
112	A	192	HIS	0	-0.011	-0.019	29.121	0.000	0.000	0.000	0.000	0.000	0.000
113	A	193	PHE	0	0.043	0.018	23.507	0.001	0.001	0.000	0.000	0.000	0.000
114	A	194	ASP	-1	-0.737	-0.819	27.490	-0.108	-0.108	0.000	0.000	0.000	0.000
115	A	195	LYS	1	0.937	0.987	23.519	0.140	0.140	0.000	0.000	0.000	0.000
116	A	196	SER	0	0.014	0.010	27.901	0.006	0.006	0.000	0.000	0.000	0.000
117	A	197	THR	0	-0.002	-0.022	29.693	0.002	0.002	0.000	0.000	0.000	0.000
118	A	198	SER	0	0.026	0.004	32.264	0.000	0.000	0.000	0.000	0.000	0.000
119	A	199	SER	0	-0.038	-0.018	34.668	0.005	0.005	0.000	0.000	0.000	0.000
120	A	200	CYS	0	-0.080	-0.024	35.023	0.001	0.001	0.000	0.000	0.000	0.000
121	A	201	ILE	0	0.051	0.044	32.997	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	202	SER	0	-0.015	-0.048	32.903	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	203	THR	0	-0.048	-0.044	33.849	0.010	0.010	0.000	0.000	0.000	0.000
124	A	204	ASN	0	-0.062	-0.031	35.266	0.009	0.009	0.000	0.000	0.000	0.000
125	A	205	ALA	0	0.019	0.012	36.351	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	206	LEU	0	0.035	0.004	37.558	0.000	0.000	0.000	0.000	0.000	0.000
127	A	207	LEU	0	-0.016	0.011	34.524	0.002	0.002	0.000	0.000	0.000	0.000
128	A	208	PRO	0	0.026	0.013	34.728	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	209	ASP	-1	-0.682	-0.811	28.122	-0.198	-0.198	0.000	0.000	0.000	0.000
130	A	210	PRO	0	-0.031	-0.005	29.501	0.008	0.008	0.000	0.000	0.000	0.000
131	A	211	TYR	0	0.044	0.010	25.616	0.002	0.002	0.000	0.000	0.000	0.000
132	A	212	GLU	-1	-0.747	-0.849	29.536	-0.124	-0.124	0.000	0.000	0.000	0.000
133	A	213	SER	0	-0.073	-0.035	31.032	0.011	0.011	0.000	0.000	0.000	0.000
134	A	214	GLU	-1	-0.858	-0.913	31.834	-0.153	-0.153	0.000	0.000	0.000	0.000
135	A	215	ARG	1	0.744	0.845	28.508	0.189	0.189	0.000	0.000	0.000	0.000
136	A	216	VAL	0	-0.002	0.014	32.901	0.006	0.006	0.000	0.000	0.000	0.000
137	A	217	TYR	0	-0.131	-0.093	34.931	0.000	0.000	0.000	0.000	0.000	0.000
138	A	218	VAL	0	0.018	0.016	38.060	0.000	0.000	0.000	0.000	0.000	0.000
139	A	219	ALA	0	-0.033	-0.010	40.250	0.001	0.001	0.000	0.000	0.000	0.000
140	A	220	GLU	-1	-0.927	-0.973	43.229	-0.046	-0.046	0.000	0.000	0.000	0.000
141	A	221	SER	0	-0.049	-0.048	41.814	0.000	0.000	0.000	0.000	0.000	0.000
142	A	222	LEU	0	-0.033	-0.026	42.787	0.003	0.003	0.000	0.000	0.000	0.000
143	A	223	ILE	0	-0.041	-0.015	40.068	0.004	0.004	0.000	0.000	0.000	0.000
144	A	224	SER	0	-0.033	-0.034	44.544	0.000	0.000	0.000	0.000	0.000	0.000
145	A	225	SER	0	-0.068	-0.035	45.479	0.001	0.001	0.000	0.000	0.000	0.000
146	A	226	ALA	0	-0.015	0.003	42.435	0.002	0.002	0.000	0.000	0.000	0.000
147	A	227	GLY	0	-0.002	0.021	44.288	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	228	GLU	-1	-0.788	-0.902	41.816	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	229	GLY	0	0.056	0.030	39.708	0.002	0.002	0.000	0.000	0.000	0.000
150	A	230	LEU	0	-0.042	-0.007	32.867	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	231	PHE	0	-0.016	-0.008	37.244	0.002	0.002	0.000	0.000	0.000	0.000
152	A	232	SER	0	0.010	-0.018	34.739	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	233	LYS	1	0.834	0.903	35.650	0.111	0.111	0.000	0.000	0.000	0.000
154	A	234	VAL	0	-0.044	-0.024	33.272	0.002	0.002	0.000	0.000	0.000	0.000
155	A	235	ALA	0	0.019	0.029	34.640	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	236	VAL	0	-0.032	-0.022	29.416	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	237	GLY	0	0.040	0.022	28.029	0.011	0.011	0.000	0.000	0.000	0.000
158	A	238	PRO	0	-0.027	0.003	25.533	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	239	ASN	0	-0.030	-0.030	21.335	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	240	THR	0	0.047	0.025	22.555	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	241	VAL	0	-0.008	0.003	21.813	0.018	0.018	0.000	0.000	0.000	0.000
162	A	242	MET	0	0.006	0.008	24.853	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	243	SER	0	-0.054	-0.040	27.728	0.012	0.012	0.000	0.000	0.000	0.000
164	A	244	PHE	0	-0.006	-0.015	23.704	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	245	TYR	0	-0.030	-0.037	27.155	0.011	0.011	0.000	0.000	0.000	0.000
166	A	246	ASN	0	0.014	-0.007	27.914	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	247	GLY	0	0.047	-0.001	29.317	0.007	0.007	0.000	0.000	0.000	0.000
168	A	248	VAL	0	-0.049	0.001	31.045	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	249	ARG	1	0.788	0.886	24.676	0.126	0.126	0.000	0.000	0.000	0.000
170	A	250	ILE	0	0.014	0.018	31.037	0.002	0.002	0.000	0.000	0.000	0.000
171	A	251	THR	0	-0.004	-0.006	30.880	0.000	0.000	0.000	0.000	0.000	0.000
172	A	252	HIS	0	0.033	-0.005	27.244	0.001	0.001	0.000	0.000	0.000	0.000
173	A	253	GLN	0	-0.029	-0.014	32.467	0.002	0.002	0.000	0.000	0.000	0.000
174	A	254	GLU	-1	-0.943	-0.971	35.317	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	255	VAL	0	0.022	0.020	34.056	0.000	0.000	0.000	0.000	0.000	0.000
176	A	256	ASP	-1	-0.869	-0.910	34.985	0.000	0.000	0.000	0.000	0.000	0.000
177	A	257	SER	0	-0.140	-0.068	37.974	0.003	0.003	0.000	0.000	0.000	0.000
178	A	258	ARG	1	0.877	0.934	41.005	0.019	0.019	0.000	0.000	0.000	0.000
179	A	259	ASP	-1	-0.805	-0.922	41.222	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	260	TRP	0	-0.044	-0.042	42.180	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	261	ALA	0	-0.060	-0.011	42.873	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	262	LEU	0	-0.015	-0.005	41.826	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	263	ASN	0	0.017	0.003	38.059	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	264	GLY	0	-0.020	0.008	37.717	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	265	ASN	0	-0.037	-0.020	35.978	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	266	THR	0	-0.023	0.005	33.762	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	267	LEU	0	-0.027	-0.008	27.714	0.002	0.002	0.000	0.000	0.000	0.000
188	A	268	SER	0	0.037	0.032	27.009	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	269	LEU	0	-0.048	-0.004	22.528	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	270	ASP	-1	-0.796	-0.901	21.754	-0.065	-0.065	0.000	0.000	0.000	0.000
191	A	271	GLU	-1	-0.945	-0.965	22.956	0.075	0.075	0.000	0.000	0.000	0.000
192	A	272	GLU	-1	-0.921	-0.934	24.847	0.000	0.000	0.000	0.000	0.000	0.000
193	A	273	THR	0	-0.085	-0.073	24.734	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	274	VAL	0	0.010	0.013	27.021	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	275	ILE	0	-0.034	-0.010	27.007	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	276	ASP	-1	-0.769	-0.908	30.094	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	277	VAL	0	-0.072	-0.037	33.763	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	278	PRO	0	0.054	0.050	36.296	0.002	0.002	0.000	0.000	0.000	0.000
199	A	279	GLU	-1	-0.883	-0.969	39.678	-0.043	-0.043	0.000	0.000	0.000	0.000
200	A	280	PRO	0	-0.081	-0.036	42.817	0.000	0.000	0.000	0.000	0.000	0.000
201	A	281	TYR	0	0.008	-0.012	38.262	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	282	ASN	0	0.043	0.039	39.221	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	283	HIS	0	0.080	0.070	40.681	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	284	VAL	0	0.110	0.045	39.553	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	285	SER	0	-0.110	-0.069	41.551	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	286	LYS	1	0.829	0.916	42.696	0.056	0.056	0.000	0.000	0.000	0.000
207	A	287	TYR	0	-0.024	-0.028	32.268	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	288	CYS	0	-0.019	-0.002	37.182	0.003	0.003	0.000	0.000	0.000	0.000
209	A	289	ALA	0	-0.014	0.008	33.339	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	290	SER	0	0.029	0.024	30.444	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	291	LEU	0	-0.034	-0.023	32.362	0.010	0.010	0.000	0.000	0.000	0.000
212	A	292	GLY	0	0.063	0.039	30.874	0.006	0.006	0.000	0.000	0.000	0.000
213	A	293	HIS	0	-0.039	-0.028	31.882	0.002	0.002	0.000	0.000	0.000	0.000
214	A	294	LYS	1	0.789	0.874	34.501	0.069	0.069	0.000	0.000	0.000	0.000
215	A	295	ALA	0	-0.015	0.003	32.928	0.002	0.002	0.000	0.000	0.000	0.000
216	A	296	ASN	0	-0.023	-0.011	34.903	0.006	0.006	0.000	0.000	0.000	0.000
217	A	297	HIS	0	0.023	0.004	35.054	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	298	SER	0	0.004	-0.005	35.267	0.003	0.003	0.000	0.000	0.000	0.000
219	A	299	PHE	0	-0.019	-0.011	34.956	0.000	0.000	0.000	0.000	0.000	0.000
220	A	300	THR	0	-0.047	-0.023	35.346	0.005	0.005	0.000	0.000	0.000	0.000
221	A	301	PRO	0	0.006	0.032	31.416	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	302	ASN	0	-0.039	-0.039	32.207	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	303	CYS	0	-0.022	0.008	28.695	-0.013	-0.013	0.000	0.000	0.000	0.000
224	A	304	ILE	0	-0.028	-0.016	24.173	0.015	0.015	0.000	0.000	0.000	0.000
225	A	305	TYR	0	0.035	0.015	25.712	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	306	ASP	-1	-0.801	-0.886	19.370	-0.209	-0.209	0.000	0.000	0.000	0.000
227	A	307	MET	0	-0.018	-0.013	17.782	0.016	0.016	0.000	0.000	0.000	0.000
228	A	308	PHE	0	0.004	-0.013	19.153	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	309	VAL	0	0.009	0.011	15.574	0.033	0.033	0.000	0.000	0.000	0.000
230	A	310	HIS	0	0.006	0.007	18.912	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	311	PRO	0	0.006	0.003	22.257	0.004	0.004	0.000	0.000	0.000	0.000
232	A	312	ARG	1	0.793	0.891	23.292	0.152	0.152	0.000	0.000	0.000	0.000
233	A	313	PHE	0	0.018	-0.015	25.847	0.009	0.009	0.000	0.000	0.000	0.000
234	A	314	GLY	0	0.043	0.030	22.171	0.016	0.016	0.000	0.000	0.000	0.000
235	A	315	PRO	0	-0.026	-0.001	19.289	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	316	ILE	0	-0.030	-0.014	21.109	0.030	0.030	0.000	0.000	0.000	0.000
237	A	317	LYS	1	0.855	0.926	22.154	0.075	0.075	0.000	0.000	0.000	0.000
238	A	318	CYS	0	-0.063	-0.024	21.959	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	319	ILE	0	0.004	0.007	24.917	0.013	0.013	0.000	0.000	0.000	0.000
240	A	320	ARG	1	0.773	0.885	19.103	0.250	0.250	0.000	0.000	0.000	0.000
241	A	321	THR	0	0.031	-0.008	25.373	0.012	0.012	0.000	0.000	0.000	0.000
242	A	322	LEU	0	-0.030	-0.018	25.754	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	323	ARG	1	0.818	0.901	27.503	0.069	0.069	0.000	0.000	0.000	0.000
244	A	324	ALA	0	-0.009	-0.011	29.751	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	325	VAL	0	-0.028	-0.006	31.338	0.008	0.008	0.000	0.000	0.000	0.000
246	A	326	GLU	-1	-0.853	-0.932	33.698	-0.090	-0.090	0.000	0.000	0.000	0.000
247	A	327	ALA	0	-0.014	0.005	36.596	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	328	ASP	-1	-0.880	-0.917	38.593	-0.070	-0.070	0.000	0.000	0.000	0.000
249	A	329	GLU	-1	-0.845	-0.901	36.119	-0.069	-0.069	0.000	0.000	0.000	0.000
250	A	330	GLU	-1	-0.738	-0.842	37.408	-0.059	-0.059	0.000	0.000	0.000	0.000
251	A	331	LEU	0	-0.060	-0.022	32.435	0.001	0.001	0.000	0.000	0.000	0.000
252	A	332	THR	0	-0.006	-0.016	33.961	0.005	0.005	0.000	0.000	0.000	0.000
253	A	333	VAL	0	0.007	-0.004	29.845	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	334	ALA	0	-0.006	-0.002	29.807	0.007	0.007	0.000	0.000	0.000	0.000
255	A	335	TYR	0	0.026	-0.011	30.611	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	336	GLY	0	0.014	0.006	28.657	0.003	0.003	0.000	0.000	0.000	0.000
257	A	337	TYR	0	-0.074	-0.037	28.113	-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:81:VAL)