FMO DATABASE

FMODB ID: G6K91

Calculation Name: 3UYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n-methyl-lysine

ligand 3-letter code: MLZ

PDB ID: 3UYI

Chain ID: A

ChEMBL ID:

UniProt ID: Q3L181

Base Structure: X-ray

Registration Date: 2023-09-20

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	318
LigandCharge	MLZ=1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4647145.074494
FMO2-HF: Nuclear repulsion	4524732.700902
FMO2-HF: Total energy	-122412.373593
FMO2-MP2: Total energy	-122771.533472

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-13.458	-12.219	4.881	-0.748	-5.371	-0.011

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.018

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	2	PRO	0	0.003	0.004	3.901	-1.361	0.793	-0.005	-0.988	-1.161	0.006
4	A	3	ARG	1	0.809	0.884	6.376	-1.353	-1.353	0.000	0.000	0.000	0.000
5	A	4	VAL	0	0.010	0.009	8.858	-0.226	-0.226	0.000	0.000	0.000	0.000
6	A	5	LYS	1	0.839	0.909	12.662	-0.554	-0.554	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.023	0.002	15.994	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.099	0.041	17.541	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	8	THR	0	-0.044	-0.042	20.630	0.031	0.031	0.000	0.000	0.000	0.000
10	A	9	GLN	0	-0.023	0.010	22.810	0.010	0.010	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.021	0.013	19.916	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.012	0.007	16.083	0.061	0.061	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.826	-0.895	11.530	1.079	1.079	0.000	0.000	0.000	0.000
14	A	13	VAL	0	-0.010	0.008	11.136	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	14	SER	0	0.008	-0.004	6.902	0.143	0.143	0.000	0.000	0.000	0.000
16	A	15	LYS	1	0.779	0.871	8.712	-0.549	-0.549	0.000	0.000	0.000	0.000
17	A	16	LEU	0	0.002	0.003	9.489	-0.200	-0.200	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.053	0.034	9.658	0.134	0.134	0.000	0.000	0.000	0.000
19	A	18	PHE	0	-0.027	-0.032	11.506	-0.113	-0.113	0.000	0.000	0.000	0.000
20	A	19	GLY	0	0.069	0.031	13.332	0.034	0.034	0.000	0.000	0.000	0.000
21	A	20	CYS	0	-0.044	-0.031	16.298	-0.066	-0.066	0.000	0.000	0.000	0.000
22	A	21	MET	0	0.016	0.029	17.932	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.044	-0.021	20.528	0.009	0.009	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.076	-0.042	16.317	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	24	SER	0	0.042	0.028	21.054	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.045	0.039	24.590	0.022	0.022	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.844	-0.885	26.815	-0.236	-0.236	0.000	0.000	0.000	0.000
28	A	27	TYR	0	-0.057	-0.046	28.785	0.002	0.002	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.049	-0.047	29.872	0.002	0.002	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.767	-0.858	27.680	-0.247	-0.247	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.036	0.025	22.681	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.128	-0.052	23.435	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	32	PRO	0	0.025	0.017	23.216	0.014	0.014	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.794	-0.903	22.089	-0.382	-0.382	0.000	0.000	0.000	0.000
35	A	34	GLU	-1	-0.899	-0.951	20.301	-0.535	-0.535	0.000	0.000	0.000	0.000
36	A	35	GLN	0	-0.030	-0.020	17.706	-0.145	-0.145	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.039	0.015	17.427	-0.081	-0.081	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.025	0.008	16.269	-0.080	-0.080	0.000	0.000	0.000	0.000
39	A	38	ALA	0	-0.022	-0.007	14.502	-0.138	-0.138	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.039	-0.023	12.764	-0.243	-0.243	0.000	0.000	0.000	0.000
41	A	40	ILE	0	0.024	0.019	11.749	-0.204	-0.204	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.859	0.927	10.188	0.862	0.862	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.811	-0.886	8.049	-3.710	-3.710	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.011	-0.014	7.109	-0.866	-0.866	0.000	0.000	0.000	0.000
45	A	44	PHE	0	0.027	0.013	5.908	-0.324	-0.324	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.045	-0.025	4.038	-1.742	-1.414	0.000	-0.091	-0.237	0.000
47	A	46	CYS	0	-0.109	-0.058	2.442	-13.012	-10.338	0.780	-1.611	-1.843	-0.021
48	A	47	GLY	0	0.010	-0.013	2.302	1.190	1.421	3.709	-2.175	-1.765	0.005
49	A	48	ILE	0	-0.062	-0.024	2.608	6.853	2.705	0.397	4.117	-0.365	-0.001
50	A	49	THR	0	0.002	-0.016	6.057	-0.298	-0.298	0.000	0.000	0.000	0.000
51	A	50	PHE	0	-0.017	0.007	8.171	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	51	PHE	0	0.007	0.000	9.229	-0.065	-0.065	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.790	-0.870	13.799	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.013	-0.033	17.433	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	54	SER	0	0.002	-0.023	20.466	0.036	0.036	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.805	-0.894	24.234	-0.107	-0.107	0.000	0.000	0.000	0.000
57	A	56	ILE	0	-0.044	-0.013	27.324	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	57	TYR	0	-0.038	-0.013	21.334	0.003	0.003	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.030	0.004	26.035	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.907	-0.934	27.228	-0.135	-0.135	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.070	-0.050	29.748	0.002	0.002	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.068	0.049	27.331	0.008	0.008	0.000	0.000	0.000	0.000
63	A	62	SER	0	-0.018	-0.044	25.859	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.003	-0.025	20.761	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	64	GLU	-1	-0.721	-0.807	21.065	-0.162	-0.162	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.858	-0.929	21.506	-0.228	-0.228	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.097	-0.024	19.001	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.000	-0.006	14.815	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.061	0.024	17.312	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.824	0.907	19.089	0.265	0.265	0.000	0.000	0.000	0.000
71	A	70	ALA	0	-0.006	-0.009	14.689	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	71	LEU	0	-0.041	-0.020	13.727	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.793	0.906	15.767	0.225	0.225	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.025	0.002	15.364	-0.084	-0.084	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.008	-0.010	9.568	-0.227	-0.227	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.017	0.009	9.614	0.123	0.123	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.908	0.919	11.765	0.149	0.149	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.799	-0.871	13.451	0.005	0.005	0.000	0.000	0.000	0.000
79	A	78	LYS	1	0.799	0.888	8.839	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	79	ILE	0	-0.024	-0.003	9.445	0.136	0.136	0.000	0.000	0.000	0.000
81	A	80	GLN	0	-0.003	0.018	10.990	0.088	0.088	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.019	-0.008	13.895	-0.048	-0.048	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.009	0.008	16.449	0.044	0.044	0.000	0.000	0.000	0.000
84	A	83	THR	0	0.000	-0.030	18.473	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	84	LYS	1	0.758	0.862	21.466	0.133	0.133	0.000	0.000	0.000	0.000
86	A	85	PHE	0	0.064	0.046	25.369	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.042	0.025	29.084	0.007	0.007	0.000	0.000	0.000	0.000
88	A	87	ILE	0	-0.010	-0.005	30.187	0.005	0.005	0.000	0.000	0.000	0.000
89	A	88	HIS	0	-0.026	-0.009	33.158	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	GLU	-1	-0.913	-0.954	36.144	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	90	ILE	0	-0.008	-0.006	32.353	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.055	0.035	37.039	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.047	-0.054	39.086	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	93	SER	0	-0.035	-0.012	39.748	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	94	GLY	0	0.014	0.018	38.743	0.005	0.005	0.000	0.000	0.000	0.000
96	A	95	VAL	0	0.012	0.004	33.827	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	96	LYS	1	0.869	0.967	37.224	0.039	0.039	0.000	0.000	0.000	0.000
98	A	97	ALA	0	0.046	0.023	35.309	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	98	LYS	1	0.818	0.905	35.559	0.048	0.048	0.000	0.000	0.000	0.000
100	A	99	GLY	0	0.045	0.011	35.385	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	THR	0	-0.044	-0.023	36.758	0.004	0.004	0.000	0.000	0.000	0.000
102	A	101	PRO	0	0.055	0.017	36.724	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.790	-0.884	36.350	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	103	TYR	0	-0.029	-0.003	33.981	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	104	VAL	0	0.019	0.019	31.478	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.751	0.834	31.648	0.004	0.004	0.000	0.000	0.000	0.000
107	A	106	SER	0	-0.052	-0.050	32.534	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	107	CYS	0	-0.031	-0.018	30.135	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	108	CYS	0	-0.007	0.023	26.951	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.776	-0.892	27.986	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.070	-0.014	30.075	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.041	-0.020	24.764	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	112	LEU	0	-0.045	-0.008	24.039	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.845	0.909	25.150	0.075	0.075	0.000	0.000	0.000	0.000
115	A	114	ARG	1	0.806	0.906	25.591	0.127	0.127	0.000	0.000	0.000	0.000
116	A	115	LEU	0	-0.023	-0.027	19.555	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	116	ASP	-1	-0.883	-0.931	21.295	-0.203	-0.203	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.045	-0.027	18.939	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	118	ASP	-1	-0.888	-0.942	22.263	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	119	TYR	0	-0.034	-0.018	16.821	0.016	0.016	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.002	0.004	20.544	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	121	ASP	-1	-0.794	-0.882	16.860	0.106	0.106	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.025	-0.018	18.802	0.032	0.032	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.036	0.017	20.683	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	124	TYR	0	0.014	-0.012	18.908	0.024	0.024	0.000	0.000	0.000	0.000
126	A	125	ILE	0	0.015	0.008	25.390	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	126	HIS	0	0.015	0.005	26.287	0.004	0.004	0.000	0.000	0.000	0.000
128	A	127	ARG	1	0.918	0.944	28.341	0.060	0.060	0.000	0.000	0.000	0.000
129	A	128	ILE	0	0.043	0.027	31.854	0.002	0.002	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.747	-0.860	34.418	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	130	THR	0	0.002	-0.004	37.588	0.003	0.003	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.113	-0.075	40.425	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.021	-0.007	39.402	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	PRO	0	-0.007	0.003	39.852	0.001	0.001	0.000	0.000	0.000	0.000
135	A	134	ILE	0	0.047	0.031	33.206	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	135	GLU	-1	-0.758	-0.867	36.196	0.020	0.020	0.000	0.000	0.000	0.000
137	A	136	ILE	0	-0.029	-0.015	37.756	0.002	0.002	0.000	0.000	0.000	0.000
138	A	137	THR	0	-0.027	-0.024	33.332	0.000	0.000	0.000	0.000	0.000	0.000
139	A	138	MET	0	-0.009	-0.001	29.935	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	139	GLY	0	0.024	0.025	33.572	0.005	0.005	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.845	-0.894	33.782	0.002	0.002	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.004	-0.003	28.404	0.000	0.000	0.000	0.000	0.000	0.000
143	A	142	MLZ	1	0.879	0.927	29.944	-0.049	-0.049	0.000	0.000	0.000	0.000
144	A	143	LYS	1	0.838	0.909	31.510	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	144	LEU	0	0.015	-0.003	28.842	0.000	0.000	0.000	0.000	0.000	0.000
146	A	145	VAL	0	-0.021	-0.007	26.283	0.001	0.001	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.886	-0.926	28.283	0.062	0.062	0.000	0.000	0.000	0.000
148	A	147	GLU	-1	-0.834	-0.890	31.049	0.004	0.004	0.000	0.000	0.000	0.000
149	A	148	GLY	0	-0.038	-0.008	26.597	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	149	LYS	1	0.806	0.900	25.537	0.019	0.019	0.000	0.000	0.000	0.000
151	A	150	ILE	0	-0.038	-0.024	23.917	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	151	LYS	1	0.856	0.929	17.364	-0.168	-0.168	0.000	0.000	0.000	0.000
153	A	152	TYR	0	-0.021	-0.025	19.223	0.026	0.026	0.000	0.000	0.000	0.000
154	A	153	VAL	0	0.053	0.033	23.304	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	154	GLY	0	0.025	0.006	24.160	0.018	0.018	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.036	-0.014	25.107	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.001	-0.014	25.707	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.823	-0.894	27.512	-0.043	-0.043	0.000	0.000	0.000	0.000
159	A	158	ALA	0	-0.029	-0.006	30.122	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	SER	0	0.024	0.005	32.045	0.004	0.004	0.000	0.000	0.000	0.000
161	A	160	PRO	0	0.099	0.028	34.270	0.003	0.003	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.844	-0.905	35.287	0.022	0.022	0.000	0.000	0.000	0.000
163	A	162	THR	0	0.003	0.001	33.940	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	ILE	0	0.028	0.016	30.375	0.003	0.003	0.000	0.000	0.000	0.000
165	A	164	ARG	1	0.791	0.881	32.780	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.751	0.839	35.259	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	166	ALA	0	-0.005	-0.009	32.003	0.002	0.002	0.000	0.000	0.000	0.000
168	A	167	HIS	0	0.038	0.018	27.662	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	168	ALA	0	-0.029	-0.003	32.278	0.007	0.007	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.074	-0.019	35.143	0.000	0.000	0.000	0.000	0.000	0.000
171	A	170	HIS	0	0.016	-0.019	27.516	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	PRO	0	-0.035	0.011	27.927	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	VAL	0	-0.006	-0.010	25.992	0.002	0.002	0.000	0.000	0.000	0.000
174	A	173	THR	0	-0.002	-0.009	20.674	0.006	0.006	0.000	0.000	0.000	0.000
175	A	174	ALA	0	-0.001	-0.007	20.660	0.020	0.020	0.000	0.000	0.000	0.000
176	A	175	LEU	0	-0.004	0.003	22.749	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	176	GLN	0	-0.046	-0.038	20.367	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	177	ILE	0	-0.016	-0.002	23.367	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.848	-0.900	24.072	-0.079	-0.079	0.000	0.000	0.000	0.000
180	A	179	TYR	0	-0.091	-0.073	22.368	0.017	0.017	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.026	-0.029	23.020	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	181	LEU	0	0.018	0.004	22.685	0.007	0.007	0.000	0.000	0.000	0.000
183	A	182	TRP	0	-0.037	-0.022	23.724	0.002	0.002	0.000	0.000	0.000	0.000
184	A	183	THR	0	0.005	0.003	27.606	0.003	0.003	0.000	0.000	0.000	0.000
185	A	184	ARG	1	0.862	0.917	26.849	0.015	0.015	0.000	0.000	0.000	0.000
186	A	185	ASP	-1	-0.880	-0.928	29.158	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	186	ILE	0	0.008	-0.001	25.798	0.006	0.006	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.858	-0.932	27.022	0.025	0.025	0.000	0.000	0.000	0.000
189	A	188	ASP	-1	-0.967	-0.961	29.822	0.029	0.029	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.780	-0.897	33.283	0.039	0.039	0.000	0.000	0.000	0.000
191	A	190	ILE	0	0.011	0.001	28.553	0.007	0.007	0.000	0.000	0.000	0.000
192	A	191	VAL	0	0.048	0.028	25.366	0.009	0.009	0.000	0.000	0.000	0.000
193	A	192	PRO	0	-0.011	-0.013	27.652	0.014	0.014	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.034	-0.002	29.953	0.009	0.009	0.000	0.000	0.000	0.000
195	A	194	CYS	0	-0.037	-0.027	25.642	0.003	0.003	0.000	0.000	0.000	0.000
196	A	195	ARG	1	0.781	0.843	21.598	-0.096	-0.096	0.000	0.000	0.000	0.000
197	A	196	GLN	0	-0.037	-0.003	26.856	0.003	0.003	0.000	0.000	0.000	0.000
198	A	197	LEU	0	-0.025	-0.016	29.157	0.000	0.000	0.000	0.000	0.000	0.000
199	A	198	GLY	0	-0.010	0.005	25.329	0.005	0.005	0.000	0.000	0.000	0.000
200	A	199	ILE	0	-0.070	-0.013	24.153	0.018	0.018	0.000	0.000	0.000	0.000
201	A	200	GLY	0	0.031	0.007	20.510	0.004	0.004	0.000	0.000	0.000	0.000
202	A	201	ILE	0	0.017	0.000	20.467	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	202	VAL	0	-0.017	-0.012	17.808	0.017	0.017	0.000	0.000	0.000	0.000
204	A	203	PRO	0	0.018	0.010	18.870	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	204	TYR	0	-0.063	-0.055	19.357	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	205	SER	0	0.026	-0.005	21.432	0.012	0.012	0.000	0.000	0.000	0.000
207	A	206	PRO	0	0.002	0.026	23.179	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	207	ILE	0	-0.011	-0.004	23.877	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	208	GLY	0	0.070	0.035	25.782	0.013	0.013	0.000	0.000	0.000	0.000
210	A	209	ARG	1	0.752	0.828	27.389	0.213	0.213	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.064	0.037	31.093	0.006	0.006	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.004	-0.005	33.851	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	212	PHE	0	0.051	0.022	37.536	0.005	0.005	0.000	0.000	0.000	0.000
214	A	213	ALA	0	-0.001	-0.007	40.603	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	GLY	0	0.030	0.017	42.820	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	LYS	1	0.868	0.963	41.418	0.076	0.076	0.000	0.000	0.000	0.000
217	A	216	ALA	0	0.053	0.029	36.158	0.001	0.001	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.034	-0.018	35.460	0.004	0.004	0.000	0.000	0.000	0.000
219	A	218	LYS	1	0.952	0.978	32.101	0.145	0.145	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.795	-0.876	31.139	-0.096	-0.096	0.000	0.000	0.000	0.000
221	A	220	SER	0	-0.124	-0.087	32.287	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	240	LYS	1	0.992	0.991	39.528	0.060	0.060	0.000	0.000	0.000	0.000
223	A	241	ASN	0	0.057	0.002	35.883	0.001	0.001	0.000	0.000	0.000	0.000
224	A	242	LYS	1	1.018	1.014	34.311	0.057	0.057	0.000	0.000	0.000	0.000
225	A	243	GLN	0	-0.006	-0.001	33.795	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	244	ILE	0	0.050	0.042	31.129	0.003	0.003	0.000	0.000	0.000	0.000
227	A	245	TYR	0	-0.026	-0.028	26.978	0.000	0.000	0.000	0.000	0.000	0.000
228	A	246	TYR	0	0.008	-0.017	28.909	0.000	0.000	0.000	0.000	0.000	0.000
229	A	247	ARG	1	0.888	0.957	29.336	0.033	0.033	0.000	0.000	0.000	0.000
230	A	248	ILE	0	0.065	0.034	24.423	0.002	0.002	0.000	0.000	0.000	0.000
231	A	249	GLU	-1	-0.868	-0.921	24.425	-0.115	-0.115	0.000	0.000	0.000	0.000
232	A	250	ALA	0	0.002	0.003	24.788	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	251	LEU	0	0.017	0.005	23.585	0.006	0.006	0.000	0.000	0.000	0.000
234	A	252	SER	0	-0.029	-0.023	20.552	0.005	0.005	0.000	0.000	0.000	0.000
235	A	253	GLN	0	-0.037	-0.019	20.132	0.008	0.008	0.000	0.000	0.000	0.000
236	A	254	LYS	1	0.750	0.869	21.403	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	255	HIS	0	-0.012	-0.015	17.302	0.027	0.027	0.000	0.000	0.000	0.000
238	A	256	GLY	0	0.010	0.022	16.466	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	257	CYS	0	-0.088	-0.035	15.885	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	258	THR	0	0.052	0.045	17.256	0.019	0.019	0.000	0.000	0.000	0.000
241	A	259	PRO	0	0.089	0.028	19.053	0.007	0.007	0.000	0.000	0.000	0.000
242	A	260	VAL	0	-0.004	0.001	17.732	0.011	0.011	0.000	0.000	0.000	0.000
243	A	261	GLN	0	-0.014	-0.021	13.147	0.056	0.056	0.000	0.000	0.000	0.000
244	A	262	LEU	0	0.030	0.014	16.312	0.019	0.019	0.000	0.000	0.000	0.000
245	A	263	ALA	0	0.004	0.012	18.717	0.020	0.020	0.000	0.000	0.000	0.000
246	A	264	LEU	0	0.009	0.009	13.772	0.012	0.012	0.000	0.000	0.000	0.000
247	A	265	ALA	0	0.012	0.000	14.510	0.028	0.028	0.000	0.000	0.000	0.000
248	A	266	TRP	0	0.032	0.011	15.455	0.025	0.025	0.000	0.000	0.000	0.000
249	A	267	VAL	0	0.034	0.021	18.117	0.020	0.020	0.000	0.000	0.000	0.000
250	A	268	LEU	0	-0.050	-0.028	11.891	0.026	0.026	0.000	0.000	0.000	0.000
251	A	269	HIS	0	-0.049	-0.037	13.587	0.045	0.045	0.000	0.000	0.000	0.000
252	A	270	GLN	0	-0.036	-0.005	16.716	0.019	0.019	0.000	0.000	0.000	0.000
253	A	271	GLY	0	0.036	0.022	18.192	0.001	0.001	0.000	0.000	0.000	0.000
254	A	272	GLU	-1	-0.957	-0.975	15.307	0.275	0.275	0.000	0.000	0.000	0.000
255	A	273	ASP	-1	-0.748	-0.857	15.959	0.183	0.183	0.000	0.000	0.000	0.000
256	A	274	VAL	0	-0.007	0.021	17.965	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	275	VAL	0	-0.012	-0.002	13.279	0.019	0.019	0.000	0.000	0.000	0.000
258	A	276	PRO	0	-0.004	0.007	14.739	-0.033	-0.033	0.000	0.000	0.000	0.000
259	A	277	ILE	0	-0.008	0.001	14.541	0.009	0.009	0.000	0.000	0.000	0.000
260	A	278	PRO	0	0.001	0.011	14.392	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	279	GLY	0	0.054	0.033	15.336	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	280	THR	0	-0.080	-0.052	15.451	0.046	0.046	0.000	0.000	0.000	0.000
263	A	281	THR	0	0.087	0.050	17.221	-0.054	-0.054	0.000	0.000	0.000	0.000
264	A	282	LYS	1	0.880	0.939	17.426	0.387	0.387	0.000	0.000	0.000	0.000
265	A	283	ILE	0	0.118	0.058	11.455	0.053	0.053	0.000	0.000	0.000	0.000
266	A	284	LYS	1	0.994	0.995	12.857	0.579	0.579	0.000	0.000	0.000	0.000
267	A	285	ASN	0	-0.023	-0.008	14.720	0.014	0.014	0.000	0.000	0.000	0.000
268	A	286	LEU	0	0.056	0.053	9.413	0.136	0.136	0.000	0.000	0.000	0.000
269	A	287	HIS	0	-0.019	-0.032	8.596	0.423	0.423	0.000	0.000	0.000	0.000
270	A	288	ASN	0	-0.088	-0.048	10.905	0.180	0.180	0.000	0.000	0.000	0.000
271	A	289	ASN	0	0.049	0.015	12.852	0.121	0.121	0.000	0.000	0.000	0.000
272	A	290	VAL	0	0.060	0.023	6.471	0.135	0.135	0.000	0.000	0.000	0.000
273	A	291	GLY	0	-0.008	-0.004	8.362	0.119	0.119	0.000	0.000	0.000	0.000
274	A	292	ALA	0	0.009	-0.008	9.995	0.082	0.082	0.000	0.000	0.000	0.000
275	A	293	LEU	0	0.018	0.016	6.823	0.063	0.063	0.000	0.000	0.000	0.000
276	A	294	LYS	1	0.816	0.914	8.113	0.137	0.137	0.000	0.000	0.000	0.000
277	A	295	VAL	0	-0.007	0.007	9.008	0.057	0.057	0.000	0.000	0.000	0.000
278	A	296	LYS	1	0.813	0.897	8.841	0.054	0.054	0.000	0.000	0.000	0.000
279	A	297	LEU	0	-0.008	0.007	13.826	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	298	THR	0	-0.003	-0.027	17.473	0.012	0.012	0.000	0.000	0.000	0.000
281	A	299	LYS	1	0.876	0.905	20.066	-0.095	-0.095	0.000	0.000	0.000	0.000
282	A	300	GLU	-1	-0.797	-0.880	22.909	0.068	0.068	0.000	0.000	0.000	0.000
283	A	301	ASP	-1	-0.773	-0.846	20.568	0.042	0.042	0.000	0.000	0.000	0.000
284	A	302	LEU	0	0.009	0.004	18.539	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	303	LYS	1	0.873	0.942	22.360	-0.030	-0.030	0.000	0.000	0.000	0.000
286	A	304	GLU	-1	-0.808	-0.904	24.282	0.002	0.002	0.000	0.000	0.000	0.000
287	A	305	ILE	0	-0.026	-0.032	20.586	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	306	SER	0	-0.019	-0.025	24.828	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	307	ASP	-1	-0.854	-0.896	26.664	0.010	0.010	0.000	0.000	0.000	0.000
290	A	308	ALA	0	-0.098	-0.041	27.393	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	309	VAL	0	-0.052	-0.026	27.189	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	310	PRO	0	-0.028	-0.009	30.026	0.005	0.005	0.000	0.000	0.000	0.000
293	A	311	LEU	0	0.033	0.009	30.739	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	312	ASP	-1	-0.863	-0.948	33.792	-0.045	-0.045	0.000	0.000	0.000	0.000
295	A	313	GLU	-1	-1.019	-1.006	36.329	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	314	VAL	0	-0.009	0.000	39.303	0.004	0.004	0.000	0.000	0.000	0.000
297	A	315	ALA	0	0.005	-0.001	36.313	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	316	GLY	0	0.039	0.027	34.717	0.002	0.002	0.000	0.000	0.000	0.000
299	A	317	GLU	-1	-1.000	-0.992	35.585	-0.037	-0.037	0.000	0.000	0.000	0.000
300	A	318	SER	0	0.046	0.021	34.308	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	319	ILE	0	-0.059	-0.021	36.339	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	320	HIS	1	0.813	0.881	31.594	0.079	0.079	0.000	0.000	0.000	0.000
303	A	321	GLU	-1	-0.909	-0.911	35.896	-0.083	-0.083	0.000	0.000	0.000	0.000
304	A	322	VAL	0	0.007	-0.003	35.196	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	323	ILE	0	-0.050	-0.017	35.646	0.004	0.004	0.000	0.000	0.000	0.000
306	A	324	ALA	0	0.007	0.004	37.558	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	325	VAL	0	-0.016	-0.016	38.706	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	326	THR	0	-0.001	-0.009	41.350	0.002	0.002	0.000	0.000	0.000	0.000
309	A	327	ASN	0	0.025	-0.012	42.034	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	328	TRP	0	0.039	0.014	43.499	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	329	LYS	1	0.890	0.963	42.111	0.114	0.114	0.000	0.000	0.000	0.000
312	A	330	PHE	0	0.032	-0.001	39.938	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	331	ALA	0	0.004	0.029	42.997	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	332	ASN	0	-0.065	-0.040	44.300	0.002	0.002	0.000	0.000	0.000	0.000
315	A	333	THR	0	0.052	0.023	44.574	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	334	PRO	0	-0.002	-0.005	43.284	0.001	0.001	0.000	0.000	0.000	0.000
317	A	335	PRO	0	-0.014	0.010	45.901	0.005	0.005	0.000	0.000	0.000	0.000
318	A	336	LEU	0	0.011	0.006	48.802	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)