FMO DATABASE

FMODB ID: 4JZKN

Calculation Name: 3R6D-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n-methyl-lysine

ligand 3-letter code: MLZ

PDB ID: 3R6D

Chain ID: A

ChEMBL ID:

UniProt ID: D1BQI7

Base Structure: X-ray

Registration Date: 2023-09-23

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	221
LigandCharge	MLZ=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2705931.190383
FMO2-HF: Nuclear repulsion	2619813.268028
FMO2-HF: Total energy	-86117.922355
FMO2-MP2: Total energy	-86371.943155

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2:SER)

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.
-2.153	0.019999999999999	0.009	-0.679	-1.503	-0.001

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.017

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	0	ALA	0	0.050	0.035	3.573	-1.290	0.040	-0.002	-0.502	-0.827	0.000
4	A	1	MET	0	-0.058	-0.023	5.690	0.529	0.529	0.000	0.000	0.000	0.000
5	A	2	TYR	0	-0.052	-0.055	8.821	0.221	0.221	0.000	0.000	0.000	0.000
6	A	3	MLZ	1	0.948	0.981	8.900	-0.601	-0.601	0.000	0.000	0.000	0.000
7	A	4	TYR	0	-0.023	-0.009	10.629	0.123	0.123	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.044	0.032	13.075	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	6	THR	0	-0.020	-0.026	15.415	0.047	0.047	0.000	0.000	0.000	0.000
10	A	7	ILE	0	-0.002	0.008	15.366	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	8	LEU	0	0.006	-0.005	19.519	0.018	0.018	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.017	-0.002	22.528	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.026	0.008	21.478	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	11	ALA	0	0.001	0.002	22.046	0.003	0.003	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.007	0.021	23.986	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	13	GLN	0	0.043	0.005	22.337	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	14	ILE	0	0.070	0.033	18.229	0.007	0.007	0.000	0.000	0.000	0.000
18	A	15	ALA	0	0.026	0.027	18.084	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	16	GLN	0	-0.015	-0.009	17.817	0.028	0.028	0.000	0.000	0.000	0.000
20	A	17	MLZ	1	0.919	0.967	16.871	0.142	0.142	0.000	0.000	0.000	0.000
21	A	18	LEU	0	0.038	0.024	12.360	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	19	THR	0	0.008	-0.013	12.928	0.036	0.036	0.000	0.000	0.000	0.000
23	A	20	ALA	0	0.032	0.017	13.482	0.084	0.084	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.068	-0.028	10.501	0.037	0.037	0.000	0.000	0.000	0.000
25	A	22	LEU	0	0.039	0.009	8.813	0.042	0.042	0.000	0.000	0.000	0.000
26	A	23	LEU	0	-0.006	0.020	8.883	0.372	0.372	0.000	0.000	0.000	0.000
27	A	24	THR	0	-0.044	-0.010	9.006	0.249	0.249	0.000	0.000	0.000	0.000
28	A	25	TYR	0	-0.051	-0.029	5.701	0.111	0.111	0.000	0.000	0.000	0.000
29	A	26	THR	0	-0.037	-0.018	4.353	0.256	0.566	0.000	-0.043	-0.267	0.000
30	A	27	ASP	-1	-0.891	-0.952	5.425	1.471	1.532	-0.001	0.000	-0.059	0.000
31	A	28	MET	0	-0.045	-0.022	7.255	-0.606	-0.606	0.000	0.000	0.000	0.000
32	A	29	HIS	0	-0.056	-0.020	9.865	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	30	ILE	0	0.017	0.001	12.409	-0.109	-0.109	0.000	0.000	0.000	0.000
34	A	31	THR	0	0.007	0.010	15.716	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.006	-0.003	18.367	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	33	TYR	0	0.013	-0.012	21.484	0.005	0.005	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.005	-0.011	24.858	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.979	0.987	27.739	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	36	GLN	0	0.011	-0.015	29.998	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	37	LEU	0	0.046	0.028	24.060	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.986	0.992	26.175	-0.126	-0.126	0.000	0.000	0.000	0.000
42	A	39	THR	0	0.001	0.007	27.405	0.001	0.001	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.850	0.922	27.834	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.022	0.000	21.642	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	42	PRO	0	0.016	0.029	21.505	0.006	0.006	0.000	0.000	0.000	0.000
46	A	43	PRO	0	0.078	0.022	22.360	0.014	0.014	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.856	-0.922	18.746	0.120	0.120	0.000	0.000	0.000	0.000
48	A	45	ILE	0	-0.064	-0.033	17.467	0.037	0.037	0.000	0.000	0.000	0.000
49	A	46	ILE	0	-0.077	-0.049	18.923	0.031	0.031	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.930	-0.965	21.432	0.184	0.184	0.000	0.000	0.000	0.000
51	A	48	HIS	0	-0.026	0.004	12.829	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.891	-0.957	14.772	0.634	0.634	0.000	0.000	0.000	0.000
53	A	50	ARG	1	0.797	0.897	9.164	-1.316	-1.316	0.000	0.000	0.000	0.000
54	A	51	VAL	0	-0.024	-0.002	15.132	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	52	THR	0	-0.008	0.012	17.782	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	53	VAL	0	-0.024	-0.014	20.938	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	54	ILE	0	-0.019	-0.002	23.912	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.861	-0.913	26.523	0.040	0.040	0.000	0.000	0.000	0.000
59	A	56	GLY	0	0.045	0.008	29.828	0.000	0.000	0.000	0.000	0.000	0.000
60	A	57	SER	0	-0.047	-0.014	30.410	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	58	PHE	0	0.046	0.016	26.766	0.005	0.005	0.000	0.000	0.000	0.000
62	A	59	GLN	0	-0.014	-0.005	31.789	0.001	0.001	0.000	0.000	0.000	0.000
63	A	60	ASN	0	-0.039	-0.016	33.143	0.004	0.004	0.000	0.000	0.000	0.000
64	A	61	PRO	0	0.062	0.029	32.659	0.004	0.004	0.000	0.000	0.000	0.000
65	A	62	GLY	0	0.044	0.023	32.104	0.002	0.002	0.000	0.000	0.000	0.000
66	A	63	MLZ	1	0.817	0.890	30.748	-0.043	-0.043	0.000	0.000	0.000	0.000
67	A	64	LEU	0	0.020	0.019	26.741	0.008	0.008	0.000	0.000	0.000	0.000
68	A	65	GLU	-1	-0.888	-0.967	27.110	0.027	0.027	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.037	-0.015	26.740	0.016	0.016	0.000	0.000	0.000	0.000
70	A	67	ALA	0	0.006	-0.003	24.281	0.013	0.013	0.000	0.000	0.000	0.000
71	A	68	VAL	0	0.006	0.016	22.517	0.012	0.012	0.000	0.000	0.000	0.000
72	A	69	THR	0	-0.042	-0.029	22.607	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	70	ASN	0	-0.037	-0.027	20.006	0.005	0.005	0.000	0.000	0.000	0.000
74	A	71	ALA	0	-0.012	0.016	18.053	0.028	0.028	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.839	-0.924	13.206	0.176	0.176	0.000	0.000	0.000	0.000
76	A	73	VAL	0	-0.018	-0.010	13.419	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.019	-0.010	16.807	0.050	0.050	0.000	0.000	0.000	0.000
78	A	75	PHE	0	0.040	0.019	16.716	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.022	-0.030	18.761	0.035	0.035	0.000	0.000	0.000	0.000
80	A	77	GLY	0	0.009	-0.005	21.823	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	78	ALA	0	-0.004	0.003	22.646	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	79	MET	0	-0.046	-0.012	25.522	0.004	0.004	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.841	-0.931	28.194	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	81	SER	0	0.013	0.019	31.620	0.003	0.003	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.065	0.025	32.781	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	83	SER	0	-0.003	-0.006	34.298	0.000	0.000	0.000	0.000	0.000	0.000
87	A	84	ASP	-1	-0.814	-0.919	31.280	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	85	MET	0	0.002	0.014	26.075	0.001	0.001	0.000	0.000	0.000	0.000
89	A	86	ALA	0	0.002	0.000	30.388	0.000	0.000	0.000	0.000	0.000	0.000
90	A	87	SER	0	-0.057	-0.037	32.552	0.005	0.005	0.000	0.000	0.000	0.000
91	A	88	ILE	0	0.005	0.006	25.908	0.007	0.007	0.000	0.000	0.000	0.000
92	A	89	VAL	0	0.007	0.011	28.121	0.003	0.003	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.926	0.965	29.207	0.015	0.015	0.000	0.000	0.000	0.000
94	A	91	ALA	0	0.009	-0.006	28.528	0.005	0.005	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.034	0.012	23.058	0.009	0.009	0.000	0.000	0.000	0.000
96	A	93	SER	0	-0.060	-0.023	26.680	0.003	0.003	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.881	0.942	29.330	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	95	MLZ	1	0.885	0.961	25.768	-0.045	-0.045	0.000	0.000	0.000	0.000
99	A	96	ASN	0	-0.037	-0.010	25.465	0.009	0.009	0.000	0.000	0.000	0.000
100	A	97	ILE	0	0.019	0.031	21.045	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	98	ARG	1	0.873	0.913	21.510	0.072	0.072	0.000	0.000	0.000	0.000
102	A	99	ARG	1	0.850	0.934	15.742	0.335	0.335	0.000	0.000	0.000	0.000
103	A	100	VAL	0	-0.008	0.000	19.459	0.027	0.027	0.000	0.000	0.000	0.000
104	A	101	ILE	0	0.040	0.025	14.917	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	102	GLY	0	-0.003	-0.004	19.134	0.031	0.031	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.032	-0.010	20.696	-0.025	-0.025	0.000	0.000	0.000	0.000
107	A	104	SER	0	-0.014	-0.006	23.157	0.020	0.020	0.000	0.000	0.000	0.000
108	A	105	MET	0	-0.005	0.011	26.099	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.027	-0.015	27.780	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	107	GLY	0	0.036	0.020	29.355	0.010	0.010	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.072	-0.042	31.818	0.010	0.010	0.000	0.000	0.000	0.000
112	A	109	SER	0	-0.091	-0.056	31.266	0.007	0.007	0.000	0.000	0.000	0.000
113	A	110	GLY	0	0.001	0.008	33.766	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	111	GLU	-1	-0.742	-0.874	30.113	-0.153	-0.153	0.000	0.000	0.000	0.000
115	A	112	PHE	0	-0.012	0.002	30.316	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	113	PRO	0	0.037	0.031	34.091	0.008	0.008	0.000	0.000	0.000	0.000
117	A	114	VAL	0	0.054	0.011	37.173	0.002	0.002	0.000	0.000	0.000	0.000
118	A	115	ALA	0	-0.008	0.000	39.884	0.003	0.003	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.046	0.029	32.220	0.004	0.004	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.961	-0.969	36.620	-0.098	-0.098	0.000	0.000	0.000	0.000
121	A	118	LYS	1	0.895	0.941	37.614	0.074	0.074	0.000	0.000	0.000	0.000
122	A	119	TRP	0	0.045	0.014	34.517	0.003	0.003	0.000	0.000	0.000	0.000
123	A	120	THR	0	0.009	-0.008	34.101	0.001	0.001	0.000	0.000	0.000	0.000
124	A	121	PHE	0	-0.035	-0.031	36.291	0.003	0.003	0.000	0.000	0.000	0.000
125	A	122	ASP	-1	-0.880	-0.922	39.191	-0.065	-0.065	0.000	0.000	0.000	0.000
126	A	123	ASN	0	-0.129	-0.065	37.325	0.007	0.007	0.000	0.000	0.000	0.000
127	A	124	LEU	0	-0.002	0.001	33.771	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	125	PRO	0	0.009	0.018	37.284	0.002	0.002	0.000	0.000	0.000	0.000
129	A	126	ILE	0	0.072	0.025	38.888	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	127	SER	0	-0.017	-0.019	39.797	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	128	TYR	0	0.037	0.027	30.251	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	129	VAL	0	0.040	0.025	35.110	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	130	GLN	0	-0.075	-0.049	35.828	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	131	GLY	0	0.033	0.026	35.823	0.000	0.000	0.000	0.000	0.000	0.000
135	A	132	GLU	-1	-0.803	-0.918	29.625	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.909	0.961	32.142	0.078	0.078	0.000	0.000	0.000	0.000
137	A	134	GLN	0	-0.048	-0.032	34.109	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	135	ALA	0	0.006	0.014	30.257	0.001	0.001	0.000	0.000	0.000	0.000
139	A	136	ARG	1	0.913	0.951	29.390	0.109	0.109	0.000	0.000	0.000	0.000
140	A	137	ASN	0	-0.045	-0.023	30.527	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	138	VAL	0	0.057	0.039	31.330	0.000	0.000	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.005	-0.009	24.481	0.002	0.002	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.916	0.955	28.723	0.116	0.116	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.935	-0.957	29.950	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	142	SER	0	-0.040	-0.001	28.234	0.007	0.007	0.000	0.000	0.000	0.000
146	A	143	ASN	0	0.028	0.005	29.122	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	144	LEU	0	0.005	0.010	24.361	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	145	ASN	0	0.017	0.007	19.263	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	146	TYR	0	0.003	0.002	20.969	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	147	THR	0	0.025	0.013	18.539	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	148	ILE	0	-0.052	-0.027	20.959	0.014	0.014	0.000	0.000	0.000	0.000
152	A	149	LEU	0	0.019	0.015	17.471	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	150	ARG	1	0.790	0.878	22.034	0.230	0.230	0.000	0.000	0.000	0.000
154	A	151	LEU	0	0.024	0.006	21.143	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	152	THR	0	0.020	0.015	24.980	0.024	0.024	0.000	0.000	0.000	0.000
156	A	153	TRP	0	-0.065	-0.029	26.841	0.002	0.002	0.000	0.000	0.000	0.000
157	A	154	LEU	0	0.003	-0.003	23.190	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	155	TYR	0	-0.150	-0.117	25.207	0.024	0.024	0.000	0.000	0.000	0.000
159	A	156	ASN	0	-0.036	-0.026	23.456	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	157	ASP	-1	-0.849	-0.942	22.550	-0.162	-0.162	0.000	0.000	0.000	0.000
161	A	158	PRO	0	0.012	0.006	19.532	-0.024	-0.024	0.000	0.000	0.000	0.000
162	A	159	GLU	-1	-0.919	-0.949	18.672	-0.253	-0.253	0.000	0.000	0.000	0.000
163	A	160	MLZ	1	0.799	0.906	20.481	0.186	0.186	0.000	0.000	0.000	0.000
164	A	161	THR	0	-0.041	-0.043	15.172	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	162	ASP	-1	-0.873	-0.929	16.311	-0.483	-0.483	0.000	0.000	0.000	0.000
166	A	163	TYR	0	-0.108	-0.092	12.778	0.103	0.103	0.000	0.000	0.000	0.000
167	A	164	GLU	-1	-0.818	-0.855	18.581	-0.310	-0.310	0.000	0.000	0.000	0.000
168	A	165	LEU	0	-0.023	-0.026	16.445	0.024	0.024	0.000	0.000	0.000	0.000
169	A	166	ILE	0	-0.019	-0.005	20.845	0.013	0.013	0.000	0.000	0.000	0.000
170	A	167	PRO	0	0.051	0.020	24.034	0.009	0.009	0.000	0.000	0.000	0.000
171	A	168	GLU	-1	-0.852	-0.941	25.407	-0.178	-0.178	0.000	0.000	0.000	0.000
172	A	169	GLY	0	-0.026	-0.011	28.305	0.001	0.001	0.000	0.000	0.000	0.000
173	A	170	ALA	0	-0.043	-0.008	28.288	0.009	0.009	0.000	0.000	0.000	0.000
174	A	171	GLN	0	-0.002	-0.005	30.352	0.004	0.004	0.000	0.000	0.000	0.000
175	A	172	PHE	0	-0.021	0.003	25.780	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	173	ASN	0	0.023	-0.015	29.941	0.018	0.018	0.000	0.000	0.000	0.000
177	A	174	ASH	0	-0.099	-0.078	25.550	0.015	0.015	0.000	0.000	0.000	0.000
178	A	175	ALA	0	0.044	0.021	29.012	0.001	0.001	0.000	0.000	0.000	0.000
179	A	176	GLN	0	-0.023	-0.027	27.167	0.027	0.027	0.000	0.000	0.000	0.000
180	A	177	VAL	0	0.030	0.015	21.439	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	178	SER	0	0.003	0.011	20.464	0.016	0.016	0.000	0.000	0.000	0.000
182	A	179	ARG	1	0.907	0.923	20.603	0.107	0.107	0.000	0.000	0.000	0.000
183	A	180	GLU	-1	-0.823	-0.921	17.239	-0.209	-0.209	0.000	0.000	0.000	0.000
184	A	181	ALA	0	0.021	0.021	15.939	-0.062	-0.062	0.000	0.000	0.000	0.000
185	A	182	VAL	0	-0.002	-0.004	16.342	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	183	VAL	0	-0.034	-0.024	12.995	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	184	LYS	1	0.948	0.984	10.670	0.694	0.694	0.000	0.000	0.000	0.000
188	A	185	ALA	0	0.069	0.050	11.690	-0.140	-0.140	0.000	0.000	0.000	0.000
189	A	186	ILE	0	-0.050	-0.028	12.853	-0.045	-0.045	0.000	0.000	0.000	0.000
190	A	187	PHE	0	-0.016	-0.009	4.318	0.045	0.114	-0.001	-0.003	-0.065	0.000
191	A	188	ASP	-1	-0.786	-0.868	8.518	-1.694	-1.694	0.000	0.000	0.000	0.000
192	A	189	ILE	0	-0.063	-0.032	9.909	-0.089	-0.089	0.000	0.000	0.000	0.000
193	A	190	LEU	0	-0.073	-0.035	9.192	0.054	0.054	0.000	0.000	0.000	0.000
194	A	191	HIS	0	-0.027	-0.025	3.584	-0.143	0.260	0.013	-0.131	-0.285	-0.001
195	A	192	ALA	0	-0.017	0.011	7.479	-0.294	-0.294	0.000	0.000	0.000	0.000
196	A	193	ALA	0	0.010	-0.005	10.041	0.187	0.187	0.000	0.000	0.000	0.000
197	A	194	ASP	-1	-0.877	-0.919	11.560	-0.303	-0.303	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.782	-0.881	14.437	-0.442	-0.442	0.000	0.000	0.000	0.000
199	A	196	THR	0	-0.041	-0.045	16.036	0.068	0.068	0.000	0.000	0.000	0.000
200	A	197	PRO	0	-0.011	0.000	17.208	0.044	0.044	0.000	0.000	0.000	0.000
201	A	198	PHE	0	-0.026	-0.012	14.554	0.021	0.021	0.000	0.000	0.000	0.000
202	A	199	HIS	0	-0.005	0.024	19.167	0.051	0.051	0.000	0.000	0.000	0.000
203	A	200	ARG	1	0.816	0.896	21.309	0.156	0.156	0.000	0.000	0.000	0.000
204	A	201	THR	0	-0.002	0.014	21.757	0.011	0.011	0.000	0.000	0.000	0.000
205	A	202	SER	0	-0.023	-0.023	23.371	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	203	ILE	0	0.005	0.012	20.204	0.008	0.008	0.000	0.000	0.000	0.000
207	A	204	GLY	0	-0.012	-0.004	22.783	0.007	0.007	0.000	0.000	0.000	0.000
208	A	205	VAL	0	0.023	0.005	19.136	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	206	GLY	0	0.018	-0.005	22.009	0.033	0.033	0.000	0.000	0.000	0.000
210	A	207	GLU	-1	-0.723	-0.818	22.363	-0.247	-0.247	0.000	0.000	0.000	0.000
211	A	208	PRO	0	0.064	0.052	21.608	0.033	0.033	0.000	0.000	0.000	0.000
212	A	209	GLY	0	0.020	0.011	24.726	0.008	0.008	0.000	0.000	0.000	0.000
213	A	210	THR	0	-0.074	-0.044	27.328	0.018	0.018	0.000	0.000	0.000	0.000
214	A	211	HIS	0	-0.018	-0.002	28.900	0.008	0.008	0.000	0.000	0.000	0.000
215	A	212	TYR	0	-0.022	-0.013	31.361	0.007	0.007	0.000	0.000	0.000	0.000
216	A	213	ASP	-1	-0.855	-0.939	35.008	-0.105	-0.105	0.000	0.000	0.000	0.000
217	A	214	MLZ	1	0.831	0.915	35.630	0.101	0.101	0.000	0.000	0.000	0.000
218	A	215	PRO	0	-0.002	0.019	31.200	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	216	SER	0	0.011	0.009	31.604	0.010	0.010	0.000	0.000	0.000	0.000
220	A	217	PHE	0	-0.024	-0.017	32.963	0.002	0.002	0.000	0.000	0.000	0.000
221	A	218	HIS	1	0.949	0.989	29.473	0.131	0.131	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)