FMO DATABASE

FMODB ID: 5J6QZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2705823.327174
FMO2-HF: Nuclear repulsion	2619704.866888
FMO2-HF: Total energy	-86118.460286
FMO2-MP2: Total energy	-86372.462608

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.
-1.482	0.41	0.008	-0.658	-1.242	0

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 : -0.012 / q_NPA : -0.025

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	0.052	0.037	3.822	-0.622	0.529	-0.006	-0.471	-0.674	0.001
4	A	1	MET	0	-0.057	-0.021	5.718	0.539	0.539	0.000	0.000	0.000	0.000
5	A	2	TYR	0	-0.041	-0.035	8.731	0.303	0.303	0.000	0.000	0.000	0.000
6	A	3	MLZ	1	0.905	0.965	8.733	-0.429	-0.429	0.000	0.000	0.000	0.000
7	A	4	TYR	0	-0.010	-0.013	10.467	0.141	0.141	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.040	0.029	12.994	-0.070	-0.070	0.000	0.000	0.000	0.000
9	A	6	THR	0	-0.020	-0.023	15.290	0.055	0.055	0.000	0.000	0.000	0.000
10	A	7	ILE	0	-0.001	0.006	15.375	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	8	LEU	0	0.009	-0.005	19.539	0.027	0.027	0.000	0.000	0.000	0.000
12	A	9	GLY	0	0.017	-0.002	22.543	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.020	0.007	21.486	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	11	ALA	0	0.004	0.002	22.058	0.007	0.007	0.000	0.000	0.000	0.000
15	A	12	GLY	0	0.005	0.022	24.010	0.001	0.001	0.000	0.000	0.000	0.000
16	A	13	GLN	0	0.047	0.009	22.342	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	14	ILE	0	0.067	0.028	18.396	0.012	0.012	0.000	0.000	0.000	0.000
18	A	15	ALA	0	0.023	0.026	18.087	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	16	GLN	0	0.000	-0.007	17.825	0.028	0.028	0.000	0.000	0.000	0.000
20	A	17	MLZ	1	0.849	0.938	16.935	0.108	0.108	0.000	0.000	0.000	0.000
21	A	18	LEU	0	0.037	0.023	12.400	0.014	0.014	0.000	0.000	0.000	0.000
22	A	19	THR	0	0.000	-0.012	12.935	0.022	0.022	0.000	0.000	0.000	0.000
23	A	20	ALA	0	0.035	0.020	13.494	0.076	0.076	0.000	0.000	0.000	0.000
24	A	21	THR	0	-0.053	-0.024	10.207	0.064	0.064	0.000	0.000	0.000	0.000
25	A	22	LEU	0	0.028	0.007	8.628	0.109	0.109	0.000	0.000	0.000	0.000
26	A	23	LEU	0	-0.014	0.011	9.143	0.279	0.279	0.000	0.000	0.000	0.000
27	A	24	THR	0	-0.065	-0.032	9.820	0.228	0.228	0.000	0.000	0.000	0.000
28	A	25	TYR	0	-0.045	-0.031	5.821	0.208	0.208	0.000	0.000	0.000	0.000
29	A	26	THR	0	-0.034	-0.013	4.373	0.471	0.676	-0.001	-0.020	-0.184	0.000
30	A	27	ASP	-1	-0.869	-0.950	5.404	1.315	1.315	0.000	0.000	0.000	0.000
31	A	28	MET	0	-0.012	0.000	7.215	-0.432	-0.432	0.000	0.000	0.000	0.000
32	A	29	HIS	0	-0.085	-0.039	9.494	0.024	0.024	0.000	0.000	0.000	0.000
33	A	30	ILE	0	0.029	0.010	12.543	-0.102	-0.102	0.000	0.000	0.000	0.000
34	A	31	THR	0	0.010	0.011	15.519	0.030	0.030	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.001	0.001	18.287	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	33	TYR	0	0.008	-0.015	21.507	0.008	0.008	0.000	0.000	0.000	0.000
37	A	34	GLY	0	0.010	-0.010	24.881	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	35	ARG	1	0.972	0.984	27.759	0.011	0.011	0.000	0.000	0.000	0.000
39	A	36	GLN	0	0.021	-0.014	30.014	0.002	0.002	0.000	0.000	0.000	0.000
40	A	37	LEU	0	0.037	0.026	24.090	0.000	0.000	0.000	0.000	0.000	0.000
41	A	38	LYS	1	0.994	0.996	26.357	-0.103	-0.103	0.000	0.000	0.000	0.000
42	A	39	THR	0	0.003	0.007	27.788	0.004	0.004	0.000	0.000	0.000	0.000
43	A	40	ARG	1	0.843	0.920	27.991	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.022	0.004	21.695	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	42	PRO	0	0.019	0.029	21.725	0.003	0.003	0.000	0.000	0.000	0.000
46	A	43	PRO	0	0.064	0.021	22.806	0.009	0.009	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.862	-0.928	19.165	0.159	0.159	0.000	0.000	0.000	0.000
48	A	45	ILE	0	-0.060	-0.031	17.612	0.038	0.038	0.000	0.000	0.000	0.000
49	A	46	ILE	0	-0.078	-0.048	19.398	0.017	0.017	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.928	-0.967	21.926	0.178	0.178	0.000	0.000	0.000	0.000
51	A	48	HIS	0	-0.012	0.006	13.204	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	49	GLU	-1	-0.898	-0.958	15.175	0.561	0.561	0.000	0.000	0.000	0.000
53	A	50	ARG	1	0.798	0.912	9.313	-1.182	-1.182	0.000	0.000	0.000	0.000
54	A	51	VAL	0	-0.022	-0.003	15.270	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	52	THR	0	-0.004	0.015	17.920	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	53	VAL	0	-0.028	-0.019	20.890	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	54	ILE	0	-0.017	-0.006	23.901	0.000	0.000	0.000	0.000	0.000	0.000
58	A	55	GLU	-1	-0.849	-0.920	26.338	0.014	0.014	0.000	0.000	0.000	0.000
59	A	56	GLY	0	0.038	0.006	29.699	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	57	SER	0	-0.061	-0.029	30.432	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	58	PHE	0	0.037	0.011	26.830	0.001	0.001	0.000	0.000	0.000	0.000
62	A	59	GLN	0	-0.001	0.001	31.810	0.001	0.001	0.000	0.000	0.000	0.000
63	A	60	ASN	0	-0.032	-0.003	33.214	0.006	0.006	0.000	0.000	0.000	0.000
64	A	61	PRO	0	0.069	0.032	32.564	0.002	0.002	0.000	0.000	0.000	0.000
65	A	62	GLY	0	0.031	0.019	31.870	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	63	MLZ	1	0.835	0.905	30.523	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	64	LEU	0	0.026	0.023	26.823	0.004	0.004	0.000	0.000	0.000	0.000
68	A	65	GLU	-1	-0.841	-0.931	26.900	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	66	GLN	0	-0.038	-0.012	26.643	0.006	0.006	0.000	0.000	0.000	0.000
70	A	67	ALA	0	0.002	0.001	24.147	0.006	0.006	0.000	0.000	0.000	0.000
71	A	68	VAL	0	0.005	0.013	22.250	0.002	0.002	0.000	0.000	0.000	0.000
72	A	69	THR	0	-0.035	-0.027	22.398	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	70	ASN	0	-0.039	-0.027	19.929	0.003	0.003	0.000	0.000	0.000	0.000
74	A	71	ALA	0	-0.016	0.014	17.836	0.008	0.008	0.000	0.000	0.000	0.000
75	A	72	GLU	-1	-0.830	-0.909	13.183	-0.119	-0.119	0.000	0.000	0.000	0.000
76	A	73	VAL	0	-0.018	-0.009	13.453	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	74	VAL	0	-0.022	-0.011	16.833	0.048	0.048	0.000	0.000	0.000	0.000
78	A	75	PHE	0	0.039	0.021	16.717	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.021	-0.030	18.778	0.039	0.039	0.000	0.000	0.000	0.000
80	A	77	GLY	0	0.012	-0.003	21.832	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	78	ALA	0	-0.005	0.002	22.656	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	79	MET	0	-0.027	-0.002	25.538	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.870	-0.946	28.204	-0.069	-0.069	0.000	0.000	0.000	0.000
84	A	81	SER	0	-0.020	-0.034	31.628	0.005	0.005	0.000	0.000	0.000	0.000
85	A	82	GLY	0	0.071	0.033	32.794	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	83	SER	0	0.020	0.010	34.313	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	84	ASP	-1	-0.824	-0.893	31.451	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	85	MET	0	0.042	0.033	26.124	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	86	ALA	0	0.003	0.000	30.409	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	87	SER	0	-0.080	-0.051	32.479	0.003	0.003	0.000	0.000	0.000	0.000
91	A	88	ILE	0	0.012	0.004	25.976	0.004	0.004	0.000	0.000	0.000	0.000
92	A	89	VAL	0	0.012	0.014	28.144	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.929	0.968	29.229	0.046	0.046	0.000	0.000	0.000	0.000
94	A	91	ALA	0	0.001	-0.008	28.594	0.003	0.003	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.048	0.016	22.931	0.006	0.006	0.000	0.000	0.000	0.000
96	A	93	SER	0	-0.036	-0.014	26.668	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.804	0.892	29.270	0.034	0.034	0.000	0.000	0.000	0.000
98	A	95	MLZ	1	0.868	0.953	25.605	0.023	0.023	0.000	0.000	0.000	0.000
99	A	96	ASN	0	-0.036	-0.008	25.365	0.004	0.004	0.000	0.000	0.000	0.000
100	A	97	ILE	0	0.019	0.027	20.875	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	98	ARG	1	0.856	0.897	21.535	0.146	0.146	0.000	0.000	0.000	0.000
102	A	99	ARG	1	0.808	0.893	16.191	0.442	0.442	0.000	0.000	0.000	0.000
103	A	100	VAL	0	-0.006	-0.002	19.482	0.023	0.023	0.000	0.000	0.000	0.000
104	A	101	ILE	0	0.040	0.026	14.953	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	102	GLY	0	0.001	0.000	19.146	0.030	0.030	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.035	-0.011	20.680	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	104	SER	0	-0.027	-0.037	23.161	0.019	0.019	0.000	0.000	0.000	0.000
108	A	105	MET	0	-0.033	0.003	26.098	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.020	-0.015	27.718	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	107	GLY	0	0.046	0.016	29.349	0.011	0.011	0.000	0.000	0.000	0.000
111	A	108	LEU	0	-0.075	-0.039	31.702	0.010	0.010	0.000	0.000	0.000	0.000
112	A	109	SER	0	-0.090	-0.065	31.051	0.007	0.007	0.000	0.000	0.000	0.000
113	A	110	GLY	0	0.007	0.014	33.762	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	111	GLU	-1	-0.746	-0.867	30.160	-0.155	-0.155	0.000	0.000	0.000	0.000
115	A	112	PHE	0	-0.008	0.014	30.543	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	113	PRO	0	0.033	0.027	34.082	0.007	0.007	0.000	0.000	0.000	0.000
117	A	114	VAL	0	0.049	0.007	37.079	0.002	0.002	0.000	0.000	0.000	0.000
118	A	115	ALA	0	-0.006	0.006	39.708	0.003	0.003	0.000	0.000	0.000	0.000
119	A	116	LEU	0	0.041	0.028	32.253	0.003	0.003	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.957	-0.965	36.608	-0.096	-0.096	0.000	0.000	0.000	0.000
121	A	118	LYS	1	0.826	0.889	37.603	0.068	0.068	0.000	0.000	0.000	0.000
122	A	119	TRP	0	0.053	0.020	34.667	0.003	0.003	0.000	0.000	0.000	0.000
123	A	120	THR	0	0.018	0.000	33.990	0.001	0.001	0.000	0.000	0.000	0.000
124	A	121	PHE	0	-0.043	-0.033	36.183	0.003	0.003	0.000	0.000	0.000	0.000
125	A	122	ASP	-1	-0.853	-0.893	39.184	-0.061	-0.061	0.000	0.000	0.000	0.000
126	A	123	ASN	0	-0.116	-0.062	37.388	0.008	0.008	0.000	0.000	0.000	0.000
127	A	124	LEU	0	0.008	0.007	33.757	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	125	PRO	0	-0.001	0.016	37.260	0.002	0.002	0.000	0.000	0.000	0.000
129	A	126	ILE	0	0.078	0.020	38.889	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	127	SER	0	-0.002	-0.007	39.800	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	128	TYR	0	-0.032	-0.028	30.110	0.002	0.002	0.000	0.000	0.000	0.000
132	A	129	VAL	0	0.036	0.021	35.114	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	130	GLN	0	-0.059	-0.042	35.831	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	131	GLY	0	0.031	0.025	35.831	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	132	GLU	-1	-0.733	-0.843	29.602	-0.127	-0.127	0.000	0.000	0.000	0.000
136	A	133	ARG	1	0.910	0.962	32.148	0.085	0.085	0.000	0.000	0.000	0.000
137	A	134	GLN	0	-0.025	-0.017	34.116	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	135	ALA	0	-0.011	0.006	30.293	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	136	ARG	1	0.934	0.966	29.241	0.120	0.120	0.000	0.000	0.000	0.000
140	A	137	ASN	0	-0.092	-0.057	30.535	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	138	VAL	0	0.054	0.037	31.440	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	139	LEU	0	-0.012	-0.006	24.488	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	140	ARG	1	0.926	0.970	28.700	0.133	0.133	0.000	0.000	0.000	0.000
144	A	141	GLU	-1	-0.886	-0.935	29.961	-0.099	-0.099	0.000	0.000	0.000	0.000
145	A	142	SER	0	-0.042	-0.009	28.297	0.004	0.004	0.000	0.000	0.000	0.000
146	A	143	ASN	0	0.028	0.017	28.976	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	144	LEU	0	0.015	0.014	24.418	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	145	ASN	0	-0.024	-0.016	19.152	0.004	0.004	0.000	0.000	0.000	0.000
149	A	146	TYR	0	-0.002	0.001	20.986	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	147	THR	0	0.016	0.006	18.546	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	148	ILE	0	-0.048	-0.024	20.967	0.012	0.012	0.000	0.000	0.000	0.000
152	A	149	LEU	0	0.020	0.013	17.386	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	150	ARG	1	0.784	0.866	22.033	0.234	0.234	0.000	0.000	0.000	0.000
154	A	151	LEU	0	0.027	0.007	21.104	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	152	THR	0	0.015	0.005	24.973	0.022	0.022	0.000	0.000	0.000	0.000
156	A	153	TRP	0	-0.066	-0.033	26.832	0.003	0.003	0.000	0.000	0.000	0.000
157	A	154	LEU	0	0.002	-0.001	23.295	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	155	TYR	0	-0.125	-0.096	25.198	0.022	0.022	0.000	0.000	0.000	0.000
159	A	156	ASN	0	-0.026	-0.017	23.446	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	157	ASP	-1	-0.824	-0.938	22.548	-0.102	-0.102	0.000	0.000	0.000	0.000
161	A	158	PRO	0	-0.017	-0.001	19.623	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	159	GLU	-1	-0.900	-0.941	18.765	-0.125	-0.125	0.000	0.000	0.000	0.000
163	A	160	MLZ	1	0.822	0.925	20.587	0.131	0.131	0.000	0.000	0.000	0.000
164	A	161	THR	0	-0.050	-0.043	15.467	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	162	ASP	-1	-0.873	-0.928	16.230	-0.408	-0.408	0.000	0.000	0.000	0.000
166	A	163	TYR	0	-0.097	-0.090	12.653	0.088	0.088	0.000	0.000	0.000	0.000
167	A	164	GLU	-1	-0.823	-0.863	18.484	-0.278	-0.278	0.000	0.000	0.000	0.000
168	A	165	LEU	0	-0.022	-0.022	16.389	0.019	0.019	0.000	0.000	0.000	0.000
169	A	166	ILE	0	-0.015	-0.003	20.769	0.013	0.013	0.000	0.000	0.000	0.000
170	A	167	PRO	0	0.047	0.020	24.070	0.004	0.004	0.000	0.000	0.000	0.000
171	A	168	GLU	-1	-0.852	-0.942	25.356	-0.190	-0.190	0.000	0.000	0.000	0.000
172	A	169	GLY	0	-0.033	-0.014	28.255	0.001	0.001	0.000	0.000	0.000	0.000
173	A	170	ALA	0	-0.043	-0.006	28.168	0.010	0.010	0.000	0.000	0.000	0.000
174	A	171	GLN	0	0.000	-0.004	30.293	0.003	0.003	0.000	0.000	0.000	0.000
175	A	172	PHE	0	-0.019	0.005	25.778	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	173	ASN	0	0.008	-0.021	29.839	0.015	0.015	0.000	0.000	0.000	0.000
177	A	174	ASH	0	-0.089	-0.074	25.487	0.015	0.015	0.000	0.000	0.000	0.000
178	A	175	ALA	0	0.049	0.029	28.904	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	176	GLN	0	-0.048	-0.054	27.361	0.023	0.023	0.000	0.000	0.000	0.000
180	A	177	VAL	0	0.032	0.016	21.407	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	178	SER	0	-0.009	0.000	20.475	0.011	0.011	0.000	0.000	0.000	0.000
182	A	179	ARG	1	0.901	0.916	20.653	0.080	0.080	0.000	0.000	0.000	0.000
183	A	180	GLU	-1	-0.775	-0.902	17.223	-0.139	-0.139	0.000	0.000	0.000	0.000
184	A	181	ALA	0	0.021	0.025	15.924	-0.050	-0.050	0.000	0.000	0.000	0.000
185	A	182	VAL	0	0.010	0.002	16.326	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	183	VAL	0	-0.032	-0.022	13.022	-0.040	-0.040	0.000	0.000	0.000	0.000
187	A	184	LYS	1	0.937	0.978	11.316	0.488	0.488	0.000	0.000	0.000	0.000
188	A	185	ALA	0	0.059	0.044	11.676	-0.146	-0.146	0.000	0.000	0.000	0.000
189	A	186	ILE	0	-0.045	-0.026	12.906	-0.063	-0.063	0.000	0.000	0.000	0.000
190	A	187	PHE	0	-0.007	-0.005	4.398	-0.044	0.027	-0.001	-0.002	-0.068	0.000
191	A	188	ASP	-1	-0.793	-0.870	8.517	-1.631	-1.631	0.000	0.000	0.000	0.000
192	A	189	ILE	0	-0.053	-0.027	9.899	-0.119	-0.119	0.000	0.000	0.000	0.000
193	A	190	LEU	0	-0.072	-0.035	9.224	0.034	0.034	0.000	0.000	0.000	0.000
194	A	191	HIS	0	-0.028	-0.023	3.725	-0.770	-0.305	0.016	-0.165	-0.316	-0.001
195	A	192	ALA	0	-0.020	0.009	7.485	-0.246	-0.246	0.000	0.000	0.000	0.000
196	A	193	ALA	0	0.008	-0.007	10.096	0.167	0.167	0.000	0.000	0.000	0.000
197	A	194	ASP	-1	-0.864	-0.903	11.616	-0.357	-0.357	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.734	-0.847	14.436	-0.533	-0.533	0.000	0.000	0.000	0.000
199	A	196	THR	0	-0.038	-0.054	16.048	0.074	0.074	0.000	0.000	0.000	0.000
200	A	197	PRO	0	-0.017	-0.001	17.225	0.046	0.046	0.000	0.000	0.000	0.000
201	A	198	PHE	0	-0.022	-0.009	14.162	0.028	0.028	0.000	0.000	0.000	0.000
202	A	199	HIS	0	0.009	0.033	19.171	0.050	0.050	0.000	0.000	0.000	0.000
203	A	200	ARG	1	0.810	0.891	21.318	0.203	0.203	0.000	0.000	0.000	0.000
204	A	201	THR	0	-0.013	-0.001	21.788	0.015	0.015	0.000	0.000	0.000	0.000
205	A	202	SER	0	-0.020	-0.024	23.375	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	203	ILE	0	0.001	0.012	20.241	0.011	0.011	0.000	0.000	0.000	0.000
207	A	204	GLY	0	-0.007	0.000	22.778	0.006	0.006	0.000	0.000	0.000	0.000
208	A	205	VAL	0	0.020	0.003	19.074	-0.030	-0.030	0.000	0.000	0.000	0.000
209	A	206	GLY	0	0.022	-0.001	21.997	0.031	0.031	0.000	0.000	0.000	0.000
210	A	207	GLU	-1	-0.712	-0.811	22.253	-0.195	-0.195	0.000	0.000	0.000	0.000
211	A	208	PRO	0	0.072	0.055	21.531	0.027	0.027	0.000	0.000	0.000	0.000
212	A	209	GLY	0	0.019	0.014	24.621	0.010	0.010	0.000	0.000	0.000	0.000
213	A	210	THR	0	-0.068	-0.043	27.204	0.017	0.017	0.000	0.000	0.000	0.000
214	A	211	HIS	0	-0.021	-0.004	28.635	0.004	0.004	0.000	0.000	0.000	0.000
215	A	212	TYR	0	-0.039	-0.026	30.794	0.010	0.010	0.000	0.000	0.000	0.000
216	A	213	ASP	-1	-0.852	-0.938	34.892	-0.092	-0.092	0.000	0.000	0.000	0.000
217	A	214	MLZ	1	0.834	0.920	35.628	0.081	0.081	0.000	0.000	0.000	0.000
218	A	215	PRO	0	-0.009	0.014	31.241	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	216	SER	0	0.020	0.017	31.702	0.006	0.006	0.000	0.000	0.000	0.000
220	A	217	PHE	0	-0.024	-0.018	32.944	0.001	0.001	0.000	0.000	0.000	0.000
221	A	218	HIS	1	0.931	0.983	28.622	0.104	0.104	0.000	0.000	0.000	0.000

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