FMO DATABASE

FMODB ID: LZMR9

Calculation Name: 3ZXA-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZXA

Chain ID: C

ChEMBL ID:

UniProt ID: P06663

Base Structure: X-ray

Registration Date: 2023-06-21

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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3805505.223259
FMO2-HF: Nuclear repulsion	3694576.574343
FMO2-HF: Total energy	-110928.648916
FMO2-MP2: Total energy	-111258.687451

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(C:53:GLN)

Summations of interaction energy for fragment #1(C:53:GLN)

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.
-4.822	-2.602	0.639	-0.804	-2.054	0.003

Interaction energy analysis for fragmet #1(C:53:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.110 / q_NPA : 0.057

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	C	55	VAL	0	0.027	-0.031	2.450	0.071	2.122	0.640	-0.795	-1.895	0.003
4	C	56	THR	0	-0.032	0.005	4.413	-0.434	-0.265	-0.001	-0.009	-0.159	0.000
5	C	57	ARG	1	0.934	0.967	6.426	-1.588	-1.588	0.000	0.000	0.000	0.000
6	C	58	LEU	0	0.059	0.022	6.857	-0.157	-0.157	0.000	0.000	0.000	0.000
7	C	59	SER	0	-0.063	-0.049	9.671	0.173	0.173	0.000	0.000	0.000	0.000
8	C	60	ALA	0	0.048	0.052	12.686	-0.144	-0.144	0.000	0.000	0.000	0.000
9	C	61	PRO	0	-0.049	-0.009	15.001	0.082	0.082	0.000	0.000	0.000	0.000
10	C	62	VAL	0	0.004	-0.008	17.635	-0.011	-0.011	0.000	0.000	0.000	0.000
11	C	63	ALA	0	-0.008	-0.027	20.658	-0.006	-0.006	0.000	0.000	0.000	0.000
12	C	64	LEU	0	0.007	0.034	16.019	0.007	0.007	0.000	0.000	0.000	0.000
13	C	65	ALA	0	0.002	0.004	19.875	0.033	0.033	0.000	0.000	0.000	0.000
14	C	66	TYR	-1	-0.883	-0.945	16.534	-0.686	-0.686	0.000	0.000	0.000	0.000
15	C	67	ARG	1	0.879	0.925	22.256	0.332	0.332	0.000	0.000	0.000	0.000
16	C	68	GLU	-1	-0.766	-0.818	23.578	-0.379	-0.379	0.000	0.000	0.000	0.000
17	C	69	VAL	0	-0.040	-0.039	26.128	0.020	0.020	0.000	0.000	0.000	0.000
18	C	70	SER	0	-0.029	-0.018	29.253	0.015	0.015	0.000	0.000	0.000	0.000
19	C	71	THR	-1	-0.817	-0.876	30.386	-0.230	-0.230	0.000	0.000	0.000	0.000
20	C	72	GLN	0	-0.062	-0.031	31.543	0.025	0.025	0.000	0.000	0.000	0.000
21	C	73	PRO	0	0.051	0.029	33.497	-0.007	-0.007	0.000	0.000	0.000	0.000
22	C	74	ARG	1	0.940	0.976	31.059	0.241	0.241	0.000	0.000	0.000	0.000
23	C	75	VAL	0	0.069	0.059	35.627	0.004	0.004	0.000	0.000	0.000	0.000
24	C	76	SER	0	-0.093	-0.070	38.234	0.004	0.004	0.000	0.000	0.000	0.000
25	C	77	THR	0	-0.112	-0.079	40.355	0.007	0.007	0.000	0.000	0.000	0.000
26	C	78	ALA	0	-0.007	-0.032	44.108	0.002	0.002	0.000	0.000	0.000	0.000
27	C	79	ARG	1	1.025	1.065	42.335	0.112	0.112	0.000	0.000	0.000	0.000
28	C	80	ASP	-1	-0.835	-0.922	44.293	-0.098	-0.098	0.000	0.000	0.000	0.000
29	C	81	GLY	0	-0.058	-0.061	42.201	-0.002	-0.002	0.000	0.000	0.000	0.000
30	C	82	ILE	0	0.102	0.102	40.807	0.000	0.000	0.000	0.000	0.000	0.000
31	C	83	THR	0	-0.143	-0.110	34.794	-0.010	-0.010	0.000	0.000	0.000	0.000
32	C	84	ARG	1	0.735	0.835	35.339	0.163	0.163	0.000	0.000	0.000	0.000
33	C	85	SER	-1	-0.793	-0.954	31.223	-0.225	-0.225	0.000	0.000	0.000	0.000
34	C	86	GLY	0	-0.079	-0.082	30.153	0.010	0.010	0.000	0.000	0.000	0.000
35	C	87	SER	0	-0.067	-0.017	30.418	-0.002	-0.002	0.000	0.000	0.000	0.000
36	C	88	GLU	-1	-0.764	-0.905	30.974	-0.152	-0.152	0.000	0.000	0.000	0.000
37	C	89	LEU	0	-0.033	-0.008	30.575	-0.017	-0.017	0.000	0.000	0.000	0.000
38	C	90	ILE	0	0.012	0.021	29.655	0.014	0.014	0.000	0.000	0.000	0.000
39	C	91	THR	0	-0.025	-0.009	33.183	0.008	0.008	0.000	0.000	0.000	0.000
40	C	92	THR	0	0.065	-0.033	30.760	-0.007	-0.007	0.000	0.000	0.000	0.000
41	C	93	LEU	0	0.704	0.658	27.929	0.021	0.021	0.000	0.000	0.000	0.000
42	C	94	LYS	1	0.109	0.228	32.198	0.095	0.095	0.000	0.000	0.000	0.000
43	C	95	LYN	0	-0.129	-0.035	32.018	0.004	0.004	0.000	0.000	0.000	0.000
44	C	96	ASN	0	0.032	-0.011	31.599	0.004	0.004	0.000	0.000	0.000	0.000
45	C	97	THR	0	0.015	-0.018	33.258	0.008	0.008	0.000	0.000	0.000	0.000
46	C	98	ASP	-1	-0.881	-0.913	33.104	-0.055	-0.055	0.000	0.000	0.000	0.000
47	C	99	THR	0	-0.135	-0.088	32.368	-0.004	-0.004	0.000	0.000	0.000	0.000
48	C	100	GLU	-1	-0.888	-0.929	33.021	-0.066	-0.066	0.000	0.000	0.000	0.000
49	C	101	PRO	0	-0.095	-0.057	29.514	-0.007	-0.007	0.000	0.000	0.000	0.000
50	C	102	LYS	1	0.862	0.913	31.827	0.095	0.095	0.000	0.000	0.000	0.000
51	C	103	TYR	-1	-0.846	-0.941	30.750	-0.138	-0.138	0.000	0.000	0.000	0.000
52	C	104	THR	0	0.016	0.000	32.293	0.011	0.011	0.000	0.000	0.000	0.000
53	C	105	THR	0	-0.118	-0.048	33.408	0.004	0.004	0.000	0.000	0.000	0.000
54	C	106	ALA	0	0.043	0.043	33.562	0.009	0.009	0.000	0.000	0.000	0.000
55	C	107	VAL	0	0.005	-0.014	34.137	-0.009	-0.009	0.000	0.000	0.000	0.000
56	C	108	LEU	0	0.036	0.026	31.032	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	109	ASN	0	0.093	0.022	35.597	0.002	0.002	0.000	0.000	0.000	0.000
58	C	110	PRO	0	-0.051	0.011	38.218	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	111	SER	0	-0.043	-0.045	39.177	0.000	0.000	0.000	0.000	0.000	0.000
60	C	112	GLU	-1	-0.809	-0.912	39.314	-0.105	-0.105	0.000	0.000	0.000	0.000
61	C	113	PRO	0	0.064	0.025	39.650	-0.005	-0.005	0.000	0.000	0.000	0.000
62	C	114	GLY	0	-0.071	0.001	38.838	-0.007	-0.007	0.000	0.000	0.000	0.000
63	C	115	THR	0	-0.059	-0.037	34.572	-0.008	-0.008	0.000	0.000	0.000	0.000
64	C	116	PHE	0	-0.050	-0.040	33.364	-0.010	-0.010	0.000	0.000	0.000	0.000
65	C	117	ASN	0	-0.044	-0.022	37.475	0.012	0.012	0.000	0.000	0.000	0.000
66	C	118	GLN	0	-0.103	-0.048	36.019	0.015	0.015	0.000	0.000	0.000	0.000
67	C	119	LEU	0	0.050	0.034	36.135	-0.006	-0.006	0.000	0.000	0.000	0.000
68	C	120	ILE	0	-0.011	0.020	39.832	0.003	0.003	0.000	0.000	0.000	0.000
69	C	121	LYS	1	0.902	0.938	42.377	0.108	0.108	0.000	0.000	0.000	0.000
70	C	122	GLU	-1	-0.866	-0.916	41.359	-0.135	-0.135	0.000	0.000	0.000	0.000
71	C	123	ALA	0	0.087	0.040	42.496	-0.002	-0.002	0.000	0.000	0.000	0.000
72	C	124	ALA	0	-0.020	-0.002	44.588	0.003	0.003	0.000	0.000	0.000	0.000
73	C	125	GLN	0	0.004	0.009	47.279	0.003	0.003	0.000	0.000	0.000	0.000
74	C	126	TYR	0	-0.042	-0.010	44.787	0.001	0.001	0.000	0.000	0.000	0.000
75	C	127	GLU	-1	-0.922	-0.967	45.402	-0.086	-0.086	0.000	0.000	0.000	0.000
76	C	128	LYN	0	-0.023	-0.047	42.520	0.002	0.002	0.000	0.000	0.000	0.000
77	C	129	TYR	0	-0.183	-0.132	36.422	-0.007	-0.007	0.000	0.000	0.000	0.000
78	C	130	ARG	0	0.029	-0.002	33.415	0.001	0.001	0.000	0.000	0.000	0.000
79	C	131	PHE	0	-0.022	0.039	31.152	-0.001	-0.001	0.000	0.000	0.000	0.000
80	C	132	THR	-1	-0.886	-0.943	29.826	-0.215	-0.215	0.000	0.000	0.000	0.000
81	C	133	SER	-1	-0.819	-0.932	25.836	-0.331	-0.331	0.000	0.000	0.000	0.000
82	C	134	LEU	0	-0.275	-0.235	26.082	0.011	0.011	0.000	0.000	0.000	0.000
83	C	135	ARG	0	0.118	-0.111	20.959	-0.057	-0.057	0.000	0.000	0.000	0.000
84	C	136	PHE	0	0.035	0.016	23.845	0.016	0.016	0.000	0.000	0.000	0.000
85	C	137	ARG	0	-0.018	-0.027	20.711	-0.028	-0.028	0.000	0.000	0.000	0.000
86	C	138	TYR	-1	-0.863	-0.919	21.608	-0.221	-0.221	0.000	0.000	0.000	0.000
87	C	139	SER	0	0.015	-0.015	21.801	-0.028	-0.028	0.000	0.000	0.000	0.000
88	C	140	PRO	0	0.064	0.032	20.019	0.018	0.018	0.000	0.000	0.000	0.000
89	C	141	MET	0	-0.126	-0.077	22.627	-0.002	-0.002	0.000	0.000	0.000	0.000
90	C	142	SER	0	0.047	0.009	24.436	0.030	0.030	0.000	0.000	0.000	0.000
91	C	143	PRO	0	-0.067	-0.030	23.336	-0.014	-0.014	0.000	0.000	0.000	0.000
92	C	144	SER	0	0.111	0.019	20.105	-0.003	-0.003	0.000	0.000	0.000	0.000
93	C	145	THR	0	-0.220	-0.080	22.178	0.010	0.010	0.000	0.000	0.000	0.000
94	C	146	THR	0	0.015	-0.010	24.599	0.020	0.020	0.000	0.000	0.000	0.000
95	C	147	GLY	0	0.007	-0.015	23.803	-0.018	-0.018	0.000	0.000	0.000	0.000
96	C	148	GLY	0	-0.007	-0.011	23.802	0.017	0.017	0.000	0.000	0.000	0.000
97	C	149	LYN	0	-0.077	-0.028	22.585	-0.027	-0.027	0.000	0.000	0.000	0.000
98	C	150	VAL	0	0.022	0.027	23.183	0.028	0.028	0.000	0.000	0.000	0.000
99	C	151	ALA	0	-0.002	0.034	23.949	-0.024	-0.024	0.000	0.000	0.000	0.000
100	C	152	LEU	0	0.068	0.010	23.734	0.008	0.008	0.000	0.000	0.000	0.000
101	C	153	ALA	0	-0.051	0.015	23.467	-0.032	-0.032	0.000	0.000	0.000	0.000
102	C	154	PHE	0	0.005	-0.007	25.388	0.017	0.017	0.000	0.000	0.000	0.000
103	C	155	ASP	-1	-0.793	-0.896	27.736	-0.146	-0.146	0.000	0.000	0.000	0.000
104	C	156	ARG	1	0.870	0.898	27.177	0.203	0.203	0.000	0.000	0.000	0.000
105	C	157	ASH	0	0.084	0.211	32.446	0.008	0.008	0.000	0.000	0.000	0.000
106	C	158	ALA	0	0.236	0.107	35.230	-0.006	-0.006	0.000	0.000	0.000	0.000
107	C	159	ALA	0	-0.627	-0.043	35.681	0.002	0.002	0.000	0.000	0.000	0.000
108	C	160	LYS	1	0.829	0.892	34.609	0.123	0.123	0.000	0.000	0.000	0.000
109	C	161	PRO	0	-0.069	-0.021	37.769	-0.005	-0.005	0.000	0.000	0.000	0.000
110	C	162	PRO	0	0.029	0.062	34.663	-0.002	-0.002	0.000	0.000	0.000	0.000
111	C	163	PRO	0	-0.069	-0.038	32.472	0.009	0.009	0.000	0.000	0.000	0.000
112	C	164	ASN	0	-0.005	-0.018	35.693	-0.005	-0.005	0.000	0.000	0.000	0.000
113	C	165	ASP	-1	-0.811	-0.910	32.742	-0.084	-0.084	0.000	0.000	0.000	0.000
114	C	166	LEU	0	0.122	0.055	27.998	-0.003	-0.003	0.000	0.000	0.000	0.000
115	C	167	ALA	0	-0.033	0.023	28.099	-0.011	-0.011	0.000	0.000	0.000	0.000
116	C	168	SER	0	-0.037	-0.061	28.813	-0.007	-0.007	0.000	0.000	0.000	0.000
117	C	169	LEU	0	0.109	0.060	26.295	-0.008	-0.008	0.000	0.000	0.000	0.000
118	C	170	TYR	-1	-0.945	-0.968	22.426	-0.203	-0.203	0.000	0.000	0.000	0.000
119	C	171	ASN	0	-0.134	-0.077	25.184	0.013	0.013	0.000	0.000	0.000	0.000
120	C	172	ILE	0	-0.091	-0.035	27.074	0.005	0.005	0.000	0.000	0.000	0.000
121	C	173	GLU	-1	-0.757	-0.855	23.903	-0.223	-0.223	0.000	0.000	0.000	0.000
122	C	174	GLY	0	0.041	0.024	23.785	0.003	0.003	0.000	0.000	0.000	0.000
123	C	175	CYS	0	-0.216	-0.123	19.315	-0.028	-0.028	0.000	0.000	0.000	0.000
124	C	176	VAL	0	0.124	-0.005	17.431	-0.023	-0.023	0.000	0.000	0.000	0.000
125	C	177	SER	0	-0.028	0.103	20.069	0.005	0.005	0.000	0.000	0.000	0.000
126	C	178	SER	0	-0.074	-0.081	17.148	-0.082	-0.082	0.000	0.000	0.000	0.000
127	C	179	VAL	0	-0.043	-0.030	18.321	0.045	0.045	0.000	0.000	0.000	0.000
128	C	180	PRO	0	0.113	0.054	20.772	-0.032	-0.032	0.000	0.000	0.000	0.000
129	C	181	TRP	0	-0.042	0.002	14.115	-0.028	-0.028	0.000	0.000	0.000	0.000
130	C	182	THR	0	-0.037	-0.044	15.871	-0.045	-0.045	0.000	0.000	0.000	0.000
131	C	183	GLY	0	0.072	0.042	17.082	0.056	0.056	0.000	0.000	0.000	0.000
132	C	184	PHE	0	-0.079	-0.015	16.485	-0.104	-0.104	0.000	0.000	0.000	0.000
133	C	185	ILE	0	-0.018	-0.007	16.765	0.042	0.042	0.000	0.000	0.000	0.000
134	C	186	LEU	0	0.006	0.025	18.956	-0.014	-0.014	0.000	0.000	0.000	0.000
135	C	187	THR	0	0.011	-0.005	19.463	0.022	0.022	0.000	0.000	0.000	0.000
136	C	188	VAL	0	0.047	0.035	22.156	0.008	0.008	0.000	0.000	0.000	0.000
137	C	189	PRO	0	-0.056	-0.030	23.776	0.004	0.004	0.000	0.000	0.000	0.000
138	C	190	THR	0	0.006	0.015	25.941	0.022	0.022	0.000	0.000	0.000	0.000
139	C	191	ASP	-1	-0.880	-0.940	29.169	-0.147	-0.147	0.000	0.000	0.000	0.000
140	C	192	SER	0	0.044	0.022	32.109	-0.005	-0.005	0.000	0.000	0.000	0.000
141	C	193	THR	0	-0.101	-0.050	34.789	0.011	0.011	0.000	0.000	0.000	0.000
142	C	194	ASH	0	-0.021	-0.013	38.261	-0.003	-0.003	0.000	0.000	0.000	0.000
143	C	195	ARG	1	0.899	0.979	35.978	0.138	0.138	0.000	0.000	0.000	0.000
144	C	196	PHE	0	0.040	0.032	41.148	-0.003	-0.003	0.000	0.000	0.000	0.000
145	C	197	VAL	0	0.039	0.027	42.693	-0.002	-0.002	0.000	0.000	0.000	0.000
146	C	198	ALA	0	0.065	-0.001	43.599	0.004	0.004	0.000	0.000	0.000	0.000
147	C	199	ASP	-1	-0.975	-0.977	46.089	-0.085	-0.085	0.000	0.000	0.000	0.000
148	C	200	GLY	0	-0.129	-0.067	48.344	0.005	0.005	0.000	0.000	0.000	0.000
149	C	201	ILE	0	-0.204	-0.293	47.369	-0.005	-0.005	0.000	0.000	0.000	0.000
150	C	202	SER	0	0.442	0.122	47.077	0.003	0.003	0.000	0.000	0.000	0.000
151	C	203	ASP	-1	-0.895	-0.607	45.868	-0.079	-0.079	0.000	0.000	0.000	0.000
152	C	204	PRO	0	-0.085	-0.050	41.405	-0.003	-0.003	0.000	0.000	0.000	0.000
153	C	205	LYS	1	0.863	0.882	40.045	0.083	0.083	0.000	0.000	0.000	0.000
154	C	206	LEU	0	-0.066	-0.019	40.253	-0.003	-0.003	0.000	0.000	0.000	0.000
155	C	207	VAL	0	-0.052	-0.016	42.286	0.000	0.000	0.000	0.000	0.000	0.000
156	C	208	ASP	-1	-0.814	-0.936	38.003	-0.120	-0.120	0.000	0.000	0.000	0.000
157	C	209	PHE	0	-0.100	-0.043	31.422	0.004	0.004	0.000	0.000	0.000	0.000
158	C	210	GLY	0	0.425	-0.491	33.910	0.014	0.014	0.000	0.000	0.000	0.000
159	C	211	LYS	1	0.820	1.225	33.804	0.117	0.117	0.000	0.000	0.000	0.000
160	C	212	LEU	0	-0.022	-0.008	27.428	-0.003	-0.003	0.000	0.000	0.000	0.000
161	C	213	ILE	0	0.008	-0.007	28.349	0.018	0.018	0.000	0.000	0.000	0.000
162	C	214	MET	0	0.038	-0.002	28.145	-0.018	-0.018	0.000	0.000	0.000	0.000
163	C	215	ALA	0	-0.023	0.018	27.952	0.019	0.019	0.000	0.000	0.000	0.000
164	C	216	THR	0	0.042	0.010	27.326	-0.016	-0.016	0.000	0.000	0.000	0.000
165	C	217	TYR	0	-0.020	-0.039	25.066	0.023	0.023	0.000	0.000	0.000	0.000
166	C	218	GLY	0	0.032	0.003	27.482	-0.011	-0.011	0.000	0.000	0.000	0.000
167	C	219	GLN	0	-0.010	0.057	28.927	0.003	0.003	0.000	0.000	0.000	0.000
168	C	220	GLY	0	-0.018	0.006	28.970	0.008	0.008	0.000	0.000	0.000	0.000
169	C	224	ALA	0	-0.022	-0.033	29.961	-0.011	-0.011	0.000	0.000	0.000	0.000
170	C	225	ALA	0	0.020	0.012	29.067	-0.003	-0.003	0.000	0.000	0.000	0.000
171	C	226	GLN	0	-0.085	-0.050	31.119	0.001	0.001	0.000	0.000	0.000	0.000
172	C	227	LEU	0	-0.003	0.005	27.027	-0.001	-0.001	0.000	0.000	0.000	0.000
173	C	228	GLY	0	0.077	0.052	26.480	-0.004	-0.004	0.000	0.000	0.000	0.000
174	C	229	GLU	-1	-0.933	-0.945	26.855	-0.196	-0.196	0.000	0.000	0.000	0.000
175	C	230	VAL	0	0.044	0.019	25.523	-0.024	-0.024	0.000	0.000	0.000	0.000
176	C	231	ARG	0	-0.007	-0.017	24.617	0.045	0.045	0.000	0.000	0.000	0.000
177	C	232	VAL	0	-0.051	-0.040	27.972	-0.005	-0.005	0.000	0.000	0.000	0.000
178	C	233	GLH	0	-0.070	-0.059	22.816	0.005	0.005	0.000	0.000	0.000	0.000
179	C	234	TYR	0	0.048	0.363	27.121	0.008	0.008	0.000	0.000	0.000	0.000
180	C	235	THR	0	0.072	0.070	29.059	0.001	0.001	0.000	0.000	0.000	0.000
181	C	236	VAL	0	0.024	0.003	31.746	0.004	0.004	0.000	0.000	0.000	0.000
182	C	237	GLN	0	0.032	0.014	34.999	-0.002	-0.002	0.000	0.000	0.000	0.000
183	C	238	LEU	0	0.027	0.028	37.841	0.003	0.003	0.000	0.000	0.000	0.000
184	C	239	LYN	0	-0.058	-0.025	41.334	0.004	0.004	0.000	0.000	0.000	0.000
185	C	240	ASN	0	0.014	-0.001	43.829	0.004	0.004	0.000	0.000	0.000	0.000
186	C	241	ARG	0	-0.045	-0.008	47.384	-0.002	-0.002	0.000	0.000	0.000	0.000
187	C	242	THR	0	-0.004	0.013	48.893	0.004	0.004	0.000	0.000	0.000	0.000
188	C	243	GLY	0	-0.025	-0.020	51.118	0.000	0.000	0.000	0.000	0.000	0.000
189	C	244	SER	0	-0.109	-0.068	51.296	0.004	0.004	0.000	0.000	0.000	0.000
190	C	245	THR	0	0.040	0.026	48.784	-0.003	-0.003	0.000	0.000	0.000	0.000
191	C	246	SER	0	-0.165	-0.199	51.567	0.001	0.001	0.000	0.000	0.000	0.000
192	C	248	ALA	0	-0.864	0.200	50.838	-0.001	-0.001	0.000	0.000	0.000	0.000
193	C	249	GLN	0	1.352	0.360	49.971	0.001	0.001	0.000	0.000	0.000	0.000
194	C	250	ILE	0	-0.175	-0.178	52.688	0.003	0.003	0.000	0.000	0.000	0.000
195	C	251	GLY	0	-0.109	-0.102	54.856	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	252	ASP	-1	-0.905	-0.960	55.782	-0.051	-0.051	0.000	0.000	0.000	0.000
197	C	253	PHE	0	-0.008	0.009	56.229	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	254	ALA	0	0.002	0.003	59.976	0.002	0.002	0.000	0.000	0.000	0.000
199	C	255	GLY	0	0.018	-0.020	62.572	0.001	0.001	0.000	0.000	0.000	0.000
200	C	256	VAL	0	-0.019	0.015	61.839	0.001	0.001	0.000	0.000	0.000	0.000
201	C	257	LYS	1	0.858	0.907	56.426	0.053	0.053	0.000	0.000	0.000	0.000
202	C	258	ASP	-1	-0.865	-0.936	54.103	-0.061	-0.061	0.000	0.000	0.000	0.000
203	C	259	GLY	0	-0.070	-0.209	55.277	0.000	0.000	0.000	0.000	0.000	0.000
204	C	260	PRO	0	0.141	0.243	50.389	0.002	0.002	0.000	0.000	0.000	0.000
205	C	261	ARG	1	0.872	0.941	51.156	0.059	0.059	0.000	0.000	0.000	0.000
206	C	262	LEU	0	0.035	0.008	51.447	0.001	0.001	0.000	0.000	0.000	0.000
207	C	263	VAL	0	0.041	0.032	46.372	0.001	0.001	0.000	0.000	0.000	0.000
208	C	264	SER	0	-0.076	-0.079	44.464	0.005	0.005	0.000	0.000	0.000	0.000
209	C	265	TRP	0	0.069	0.030	44.766	-0.001	-0.001	0.000	0.000	0.000	0.000
210	C	266	SER	0	0.044	-0.091	45.455	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	267	LYS	1	1.009	0.962	46.123	0.080	0.080	0.000	0.000	0.000	0.000
212	C	268	THR	0	-0.061	-0.038	48.387	0.002	0.002	0.000	0.000	0.000	0.000
213	C	269	LYS	1	0.913	0.965	48.999	0.062	0.062	0.000	0.000	0.000	0.000
214	C	270	GLY	0	0.069	0.072	51.795	0.000	0.000	0.000	0.000	0.000	0.000
215	C	271	THR	0	-0.085	-0.065	52.928	-0.002	-0.002	0.000	0.000	0.000	0.000
216	C	272	ALA	0	0.043	0.028	54.735	0.001	0.001	0.000	0.000	0.000	0.000
217	C	273	GLY	0	-0.048	-0.017	57.833	0.000	0.000	0.000	0.000	0.000	0.000
218	C	274	TRP	0	-0.026	-0.035	58.681	-0.001	-0.001	0.000	0.000	0.000	0.000
219	C	275	GLU	-1	-0.876	-0.917	55.761	-0.043	-0.043	0.000	0.000	0.000	0.000
220	C	276	HIS	0	-0.005	-0.010	55.690	0.001	0.001	0.000	0.000	0.000	0.000
221	C	277	ASP	-1	-0.749	-0.927	50.412	-0.069	-0.069	0.000	0.000	0.000	0.000
222	C	278	CYS	0	-0.039	-0.075	52.661	0.000	0.000	0.000	0.000	0.000	0.000
223	C	279	HIS	0	0.128	0.076	45.543	-0.004	-0.004	0.000	0.000	0.000	0.000
224	C	280	PHE	0	-0.226	0.065	44.990	-0.002	-0.002	0.000	0.000	0.000	0.000
225	C	281	LEU	0	-0.092	-0.010	40.923	0.001	0.001	0.000	0.000	0.000	0.000
226	C	282	GLY	0	0.048	0.004	40.941	-0.007	-0.007	0.000	0.000	0.000	0.000
227	C	283	THR	0	0.025	-0.002	39.747	0.006	0.006	0.000	0.000	0.000	0.000
228	C	284	GLY	0	0.046	0.031	42.399	-0.004	-0.004	0.000	0.000	0.000	0.000
229	C	285	ASN	0	-0.097	-0.061	44.663	0.004	0.004	0.000	0.000	0.000	0.000
230	C	286	PHE	0	0.047	0.023	45.517	-0.002	-0.002	0.000	0.000	0.000	0.000
231	C	287	SER	0	-0.090	-0.043	50.845	0.004	0.004	0.000	0.000	0.000	0.000
232	C	288	LEU	0	-0.099	0.033	53.826	0.000	0.000	0.000	0.000	0.000	0.000
233	C	289	THR	0	0.112	-0.030	55.830	0.002	0.002	0.000	0.000	0.000	0.000
234	C	290	LEU	0	-0.098	-0.061	56.455	-0.001	-0.001	0.000	0.000	0.000	0.000
235	C	291	PHE	0	0.198	-0.223	59.993	0.001	0.001	0.000	0.000	0.000	0.000
236	C	292	TYR	0	-0.226	-0.052	61.842	0.001	0.001	0.000	0.000	0.000	0.000
237	C	293	GLU	-1	-0.853	-0.924	65.362	-0.038	-0.038	0.000	0.000	0.000	0.000
238	C	294	LYS	1	0.932	1.000	68.398	0.038	0.038	0.000	0.000	0.000	0.000
239	C	295	ALA	0	-0.163	0.002	66.452	0.000	0.000	0.000	0.000	0.000	0.000
240	C	296	PRO	0	0.005	-0.022	65.621	0.001	0.001	0.000	0.000	0.000	0.000
241	C	297	VAL	0	0.153	0.056	64.380	0.000	0.000	0.000	0.000	0.000	0.000
242	C	298	SER	0	0.621	0.438	62.249	-0.002	-0.002	0.000	0.000	0.000	0.000
243	C	299	GLY	0	-0.653	-0.298	61.154	0.001	0.001	0.000	0.000	0.000	0.000
244	C	300	LEU	0	-0.243	-0.278	57.498	0.002	0.002	0.000	0.000	0.000	0.000
245	C	301	GLU	-1	-0.866	-0.915	58.077	-0.044	-0.044	0.000	0.000	0.000	0.000
246	C	302	ASN	0	-0.043	-0.048	53.250	-0.003	-0.003	0.000	0.000	0.000	0.000
247	C	303	ALA	0	0.068	0.044	51.402	0.003	0.003	0.000	0.000	0.000	0.000
248	C	304	ASP	-1	-0.944	-0.960	46.188	-0.073	-0.073	0.000	0.000	0.000	0.000
249	C	305	ALA	0	0.004	0.002	47.274	-0.005	-0.005	0.000	0.000	0.000	0.000
250	C	306	SER	0	-0.029	-0.009	47.200	0.001	0.001	0.000	0.000	0.000	0.000
251	C	307	ASP	-1	-0.760	-0.912	49.758	-0.069	-0.069	0.000	0.000	0.000	0.000
252	C	308	PHE	0	-0.090	0.003	52.983	-0.002	-0.002	0.000	0.000	0.000	0.000
253	C	309	SER	0	-0.061	-0.069	55.845	0.001	0.001	0.000	0.000	0.000	0.000
254	C	310	VAL	0	0.094	0.243	58.591	-0.002	-0.002	0.000	0.000	0.000	0.000
255	C	311	LEU	0	-0.059	-0.025	61.400	0.002	0.002	0.000	0.000	0.000	0.000
256	C	312	GLY	0	0.029	0.006	64.505	-0.001	-0.001	0.000	0.000	0.000	0.000
257	C	313	GLU	-1	-0.940	-0.931	66.041	-0.039	-0.039	0.000	0.000	0.000	0.000
258	C	314	ALA	0	0.145	0.073	66.567	0.000	0.000	0.000	0.000	0.000	0.000
259	C	315	ALA	0	-0.007	-0.009	66.783	-0.001	-0.001	0.000	0.000	0.000	0.000
260	C	316	ALA	0	-0.106	0.016	69.416	0.000	0.000	0.000	0.000	0.000	0.000
261	C	317	GLY	0	0.130	-0.036	69.710	0.001	0.001	0.000	0.000	0.000	0.000
262	C	318	SER	0	-0.233	-0.199	68.990	-0.001	-0.001	0.000	0.000	0.000	0.000
263	C	319	VAL	0	0.042	0.003	65.184	-0.001	-0.001	0.000	0.000	0.000	0.000
264	C	320	GLN	0	0.014	0.010	61.914	0.001	0.001	0.000	0.000	0.000	0.000
265	C	321	TRP	0	-0.014	-0.004	58.432	-0.001	-0.001	0.000	0.000	0.000	0.000
266	C	322	ALA	0	0.091	-0.125	56.172	0.002	0.002	0.000	0.000	0.000	0.000
267	C	323	GLY	0	-0.070	-0.013	54.214	-0.001	-0.001	0.000	0.000	0.000	0.000
268	C	324	VAL	0	0.027	0.019	49.555	0.002	0.002	0.000	0.000	0.000	0.000
269	C	325	LYS	1	0.813	0.874	47.420	0.075	0.075	0.000	0.000	0.000	0.000
270	C	326	VAL	0	-0.044	0.026	43.689	0.001	0.001	0.000	0.000	0.000	0.000
271	C	327	ALA	0	0.015	0.024	42.774	-0.002	-0.002	0.000	0.000	0.000	0.000
272	C	328	GLU	-1	-0.934	-1.016	37.236	-0.121	-0.121	0.000	0.000	0.000	0.000
273	C	329	ARG	0	0.080	0.105	34.784	0.001	0.001	0.000	0.000	0.000	0.000
274	C	330	GLY	0	0.050	0.027	40.592	0.002	0.002	0.000	0.000	0.000	0.000
275	C	331	GLN	0	0.047	0.026	43.009	0.002	0.002	0.000	0.000	0.000	0.000
276	C	332	GLY	0	0.005	-0.010	45.910	0.000	0.000	0.000	0.000	0.000	0.000
277	C	333	VAL	0	-0.120	-0.086	49.248	0.003	0.003	0.000	0.000	0.000	0.000
278	C	334	LYN	0	-0.058	0.025	50.181	0.000	0.000	0.000	0.000	0.000	0.000
279	C	335	MET	0	-0.030	-0.021	56.095	0.002	0.002	0.000	0.000	0.000	0.000
280	C	336	VAL	0	0.099	0.066	59.418	0.000	0.000	0.000	0.000	0.000	0.000
281	C	337	THR	0	0.005	-0.010	62.055	0.001	0.001	0.000	0.000	0.000	0.000
282	C	338	THR	0	-0.103	-0.119	62.941	-0.001	-0.001	0.000	0.000	0.000	0.000
283	C	339	GLU	-1	-0.770	-0.923	63.774	-0.034	-0.034	0.000	0.000	0.000	0.000
284	C	340	GLU	-1	-0.927	-0.860	60.441	-0.043	-0.043	0.000	0.000	0.000	0.000
285	C	341	GLN	0	0.081	0.049	57.789	-0.001	-0.001	0.000	0.000	0.000	0.000
286	C	342	PRO	0	-0.094	-0.031	61.277	-0.001	-0.001	0.000	0.000	0.000	0.000
287	C	343	LYS	1	0.735	0.867	60.819	0.046	0.046	0.000	0.000	0.000	0.000
288	C	344	GLY	0	0.083	0.049	62.968	0.002	0.002	0.000	0.000	0.000	0.000
289	C	345	LYS	1	0.826	0.924	60.558	0.048	0.048	0.000	0.000	0.000	0.000
290	C	346	TRP	0	0.083	0.301	53.427	0.003	0.003	0.000	0.000	0.000	0.000
291	C	347	GLN	0	-0.044	-0.068	55.927	0.001	0.001	0.000	0.000	0.000	0.000
292	C	348	ALA	0	-0.069	-0.037	51.878	0.002	0.002	0.000	0.000	0.000	0.000
293	C	349	LEU	0	0.024	-0.001	51.773	-0.003	-0.003	0.000	0.000	0.000	0.000
294	C	350	ARG	0	0.044	0.020	42.051	0.002	0.002	0.000	0.000	0.000	0.000
295	C	351	ILE	0	0.010	0.014	48.156	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:53:GLN)