FMO DATABASE

FMODB ID: 2J7VR

Calculation Name: 4MXN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MXN

Chain ID: A

ChEMBL ID:

UniProt ID: A7AB45

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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2596881.061376
FMO2-HF: Nuclear repulsion	2511196.787142
FMO2-HF: Total energy	-85684.274235
FMO2-MP2: Total energy	-85929.503066

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:23:LYS)

Summations of interaction energy for fragment #1(A:23:LYS)

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.
-89.778	-84.423	22.591	-11.773	-16.17	-0.128

Interaction energy analysis for fragmet #1(A:23:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.920 / q_NPA : 0.962

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	25	TYR	0	0.014	-0.004	1.840	-67.044	-63.502	22.454	-11.180	-14.815	-0.126
4	A	26	GLN	0	0.050	0.029	3.588	14.228	14.439	0.023	-0.003	-0.231	-0.001
5	A	27	VAL	0	0.065	0.024	6.479	-1.135	-1.135	0.000	0.000	0.000	0.000
6	A	28	ALA	0	0.020	0.009	9.198	0.925	0.925	0.000	0.000	0.000	0.000
7	A	29	MET	0	-0.069	-0.034	5.135	1.925	1.925	0.000	0.000	0.000	0.000
8	A	30	PHE	0	0.007	0.005	5.095	0.078	0.078	0.000	0.000	0.000	0.000
9	A	31	GLY	0	-0.028	-0.009	9.958	2.351	2.351	0.000	0.000	0.000	0.000
10	A	32	ILE	0	-0.069	-0.013	10.568	1.833	1.833	0.000	0.000	0.000	0.000
11	A	33	LYS	1	0.922	0.952	13.728	17.115	17.115	0.000	0.000	0.000	0.000
12	A	34	SER	0	-0.004	0.008	16.107	0.404	0.404	0.000	0.000	0.000	0.000
13	A	35	ASP	-1	-0.777	-0.872	17.842	-14.574	-14.574	0.000	0.000	0.000	0.000
14	A	36	GLY	0	-0.030	-0.015	21.001	0.744	0.744	0.000	0.000	0.000	0.000
15	A	37	VAL	0	-0.045	-0.028	22.932	0.561	0.561	0.000	0.000	0.000	0.000
16	A	38	THR	0	-0.054	-0.052	19.365	0.465	0.465	0.000	0.000	0.000	0.000
17	A	39	LEU	0	-0.033	-0.003	20.943	-0.536	-0.536	0.000	0.000	0.000	0.000
18	A	40	ASN	0	-0.007	-0.011	16.322	-0.873	-0.873	0.000	0.000	0.000	0.000
19	A	41	THR	0	0.062	0.040	16.721	-1.210	-1.210	0.000	0.000	0.000	0.000
20	A	42	ARG	1	0.987	0.993	17.087	14.332	14.332	0.000	0.000	0.000	0.000
21	A	43	SER	0	0.013	0.010	13.807	-0.286	-0.286	0.000	0.000	0.000	0.000
22	A	44	ILE	0	0.017	0.003	12.504	-2.356	-2.356	0.000	0.000	0.000	0.000
23	A	45	GLN	0	-0.019	-0.003	12.335	-1.005	-1.005	0.000	0.000	0.000	0.000
24	A	46	ARG	1	0.956	0.980	11.890	20.182	20.182	0.000	0.000	0.000	0.000
25	A	47	ALA	0	0.007	0.003	8.293	-1.553	-1.553	0.000	0.000	0.000	0.000
26	A	48	VAL	0	-0.007	-0.004	8.467	-3.288	-3.288	0.000	0.000	0.000	0.000
27	A	49	ASP	-1	-0.816	-0.911	10.480	-21.425	-21.425	0.000	0.000	0.000	0.000
28	A	50	TYR	0	-0.071	-0.040	5.048	-2.051	-2.051	0.000	0.000	0.000	0.000
29	A	51	ILE	0	-0.014	-0.015	4.776	-1.962	-1.828	-0.001	-0.012	-0.119	0.000
30	A	52	SER	0	-0.032	-0.031	7.024	0.346	0.346	0.000	0.000	0.000	0.000
31	A	53	GLU	-1	-0.940	-0.959	9.574	-21.617	-21.617	0.000	0.000	0.000	0.000
32	A	54	GLN	0	-0.090	-0.036	5.518	1.506	1.506	0.000	0.000	0.000	0.000
33	A	55	GLY	0	-0.010	0.002	6.831	-0.694	-0.694	0.000	0.000	0.000	0.000
34	A	56	GLY	0	-0.028	-0.012	5.810	2.214	2.214	0.000	0.000	0.000	0.000
35	A	57	GLY	0	-0.045	-0.024	2.983	-8.387	-7.436	0.111	-0.462	-0.599	-0.001
36	A	58	ARG	1	0.816	0.863	3.527	40.842	41.359	0.004	-0.116	-0.406	0.000
37	A	59	LEU	0	0.008	0.012	5.765	-8.740	-8.740	0.000	0.000	0.000	0.000
38	A	60	ILE	0	-0.035	-0.023	6.512	4.209	4.209	0.000	0.000	0.000	0.000
39	A	61	PHE	0	0.048	0.013	9.044	-0.607	-0.607	0.000	0.000	0.000	0.000
40	A	62	TYR	0	0.006	-0.003	10.240	0.505	0.505	0.000	0.000	0.000	0.000
41	A	63	VAL	0	0.028	0.014	13.289	1.274	1.274	0.000	0.000	0.000	0.000
42	A	64	GLY	0	0.027	0.034	16.695	-0.618	-0.618	0.000	0.000	0.000	0.000
43	A	65	ARG	1	0.894	0.939	19.386	12.726	12.726	0.000	0.000	0.000	0.000
44	A	66	TYR	0	-0.016	-0.034	14.269	-0.944	-0.944	0.000	0.000	0.000	0.000
45	A	67	LEU	0	-0.018	0.014	18.974	0.180	0.180	0.000	0.000	0.000	0.000
46	A	68	THR	0	-0.022	-0.037	19.027	-1.116	-1.116	0.000	0.000	0.000	0.000
47	A	69	GLY	0	0.066	0.044	21.014	0.738	0.738	0.000	0.000	0.000	0.000
48	A	70	SER	0	-0.054	-0.048	21.087	-0.429	-0.429	0.000	0.000	0.000	0.000
49	A	71	ILE	0	-0.077	-0.035	15.442	-0.493	-0.493	0.000	0.000	0.000	0.000
50	A	72	GLU	-1	-0.823	-0.888	17.908	-15.181	-15.181	0.000	0.000	0.000	0.000
51	A	73	LEU	0	-0.025	-0.023	12.048	-1.378	-1.378	0.000	0.000	0.000	0.000
52	A	74	LYS	1	0.842	0.927	12.472	19.596	19.596	0.000	0.000	0.000	0.000
53	A	75	SER	0	0.056	0.002	12.010	-0.673	-0.673	0.000	0.000	0.000	0.000
54	A	76	ASN	0	-0.007	0.027	8.019	-0.244	-0.244	0.000	0.000	0.000	0.000
55	A	77	VAL	0	0.001	0.023	7.118	-3.582	-3.582	0.000	0.000	0.000	0.000
56	A	78	THR	0	-0.006	-0.002	7.883	3.100	3.100	0.000	0.000	0.000	0.000
57	A	79	ILE	0	-0.013	-0.003	9.012	-3.687	-3.687	0.000	0.000	0.000	0.000
58	A	80	ARG	1	0.754	0.858	9.311	24.055	24.055	0.000	0.000	0.000	0.000
59	A	81	ILE	0	0.019	0.008	12.145	-1.246	-1.246	0.000	0.000	0.000	0.000
60	A	82	GLU	-1	-0.804	-0.879	12.183	-22.022	-22.022	0.000	0.000	0.000	0.000
61	A	83	GLU	-1	-0.778	-0.888	15.633	-13.736	-13.736	0.000	0.000	0.000	0.000
62	A	84	GLY	0	0.000	0.004	18.495	-0.367	-0.367	0.000	0.000	0.000	0.000
63	A	85	ALA	0	-0.069	-0.023	16.391	0.155	0.155	0.000	0.000	0.000	0.000
64	A	86	VAL	0	-0.016	-0.020	18.431	0.603	0.603	0.000	0.000	0.000	0.000
65	A	87	LEU	0	-0.005	0.011	16.888	-0.376	-0.376	0.000	0.000	0.000	0.000
66	A	88	VAL	0	-0.040	-0.033	19.909	0.764	0.764	0.000	0.000	0.000	0.000
67	A	89	ALA	0	0.045	0.032	23.075	-0.345	-0.345	0.000	0.000	0.000	0.000
68	A	90	VAL	0	0.012	-0.001	25.010	0.409	0.409	0.000	0.000	0.000	0.000
69	A	91	PRO	0	-0.049	-0.036	26.584	0.130	0.130	0.000	0.000	0.000	0.000
70	A	92	SER	0	-0.045	-0.053	28.726	0.537	0.537	0.000	0.000	0.000	0.000
71	A	93	VAL	0	0.039	0.016	29.290	-0.358	-0.358	0.000	0.000	0.000	0.000
72	A	94	TYR	0	-0.019	-0.034	30.320	-0.154	-0.154	0.000	0.000	0.000	0.000
73	A	95	ASP	-1	-0.891	-0.910	25.437	-12.343	-12.343	0.000	0.000	0.000	0.000
74	A	96	PHE	0	-0.052	-0.034	24.622	-0.787	-0.787	0.000	0.000	0.000	0.000
75	A	97	LYS	1	0.871	0.954	25.017	11.433	11.433	0.000	0.000	0.000	0.000
76	A	98	GLY	0	0.016	0.009	26.848	0.282	0.282	0.000	0.000	0.000	0.000
77	A	99	VAL	0	0.021	0.003	30.591	-0.170	-0.170	0.000	0.000	0.000	0.000
78	A	100	GLY	0	-0.020	-0.005	32.044	-0.116	-0.116	0.000	0.000	0.000	0.000
79	A	101	GLY	0	0.032	0.016	28.671	-0.324	-0.324	0.000	0.000	0.000	0.000
80	A	102	CYS	0	-0.043	-0.017	22.131	0.910	0.910	0.000	0.000	0.000	0.000
81	A	103	ASN	0	0.032	0.025	25.982	-0.662	-0.662	0.000	0.000	0.000	0.000
82	A	104	ALA	0	-0.003	-0.004	23.440	0.342	0.342	0.000	0.000	0.000	0.000
83	A	105	ILE	0	0.003	0.026	20.573	-0.258	-0.258	0.000	0.000	0.000	0.000
84	A	106	ILE	0	-0.009	0.000	16.646	-0.878	-0.878	0.000	0.000	0.000	0.000
85	A	107	TYR	0	-0.034	-0.047	19.795	0.726	0.726	0.000	0.000	0.000	0.000
86	A	108	ALA	0	0.009	0.007	17.634	-1.013	-1.013	0.000	0.000	0.000	0.000
87	A	109	ASP	-1	-0.762	-0.872	19.382	-11.668	-11.668	0.000	0.000	0.000	0.000
88	A	110	LYS	1	0.813	0.894	20.605	11.386	11.386	0.000	0.000	0.000	0.000
89	A	111	GLN	0	-0.030	-0.011	15.494	-1.409	-1.409	0.000	0.000	0.000	0.000
90	A	112	LYS	1	0.964	0.963	12.113	18.834	18.834	0.000	0.000	0.000	0.000
91	A	113	ASN	0	-0.046	-0.038	9.115	-1.021	-1.021	0.000	0.000	0.000	0.000
92	A	114	ILE	0	-0.015	0.012	11.056	-1.739	-1.739	0.000	0.000	0.000	0.000
93	A	115	GLY	0	0.057	0.016	12.050	1.114	1.114	0.000	0.000	0.000	0.000
94	A	116	ILE	0	-0.027	-0.009	12.716	-1.382	-1.382	0.000	0.000	0.000	0.000
95	A	117	GLY	0	0.036	0.014	13.438	0.974	0.974	0.000	0.000	0.000	0.000
96	A	118	GLY	0	-0.003	0.004	14.239	-0.883	-0.883	0.000	0.000	0.000	0.000
97	A	119	LYS	1	0.813	0.885	15.319	15.264	15.264	0.000	0.000	0.000	0.000
98	A	120	GLY	0	-0.004	0.020	18.057	0.792	0.792	0.000	0.000	0.000	0.000
99	A	121	ILE	0	-0.030	-0.024	19.657	0.540	0.540	0.000	0.000	0.000	0.000
100	A	122	ILE	0	0.024	0.020	19.032	-0.718	-0.718	0.000	0.000	0.000	0.000
101	A	123	ASP	-1	-0.879	-0.949	22.470	-11.377	-11.377	0.000	0.000	0.000	0.000
102	A	124	GLY	0	0.059	0.001	25.620	-0.252	-0.252	0.000	0.000	0.000	0.000
103	A	125	ARG	1	0.904	0.964	27.785	11.081	11.081	0.000	0.000	0.000	0.000
104	A	126	SER	0	-0.019	-0.025	30.309	0.317	0.317	0.000	0.000	0.000	0.000
105	A	127	ILE	0	0.023	0.010	32.855	0.137	0.137	0.000	0.000	0.000	0.000
106	A	128	ALA	0	-0.023	-0.018	32.564	0.140	0.140	0.000	0.000	0.000	0.000
107	A	129	VAL	0	0.009	0.006	29.280	0.103	0.103	0.000	0.000	0.000	0.000
108	A	130	ARG	1	0.912	0.947	32.460	8.917	8.917	0.000	0.000	0.000	0.000
109	A	131	ALA	0	0.052	0.042	35.654	0.176	0.176	0.000	0.000	0.000	0.000
110	A	132	SER	0	0.011	0.017	33.745	0.117	0.117	0.000	0.000	0.000	0.000
111	A	133	VAL	0	-0.016	-0.018	33.957	0.116	0.116	0.000	0.000	0.000	0.000
112	A	134	GLU	-1	-0.907	-0.971	36.379	-7.997	-7.997	0.000	0.000	0.000	0.000
113	A	135	GLU	-1	-0.873	-0.916	38.846	-7.991	-7.991	0.000	0.000	0.000	0.000
114	A	136	GLN	0	0.004	0.016	36.267	0.242	0.242	0.000	0.000	0.000	0.000
115	A	137	LEU	0	0.004	0.007	39.470	0.118	0.118	0.000	0.000	0.000	0.000
116	A	138	GLN	0	-0.055	-0.023	41.659	0.176	0.176	0.000	0.000	0.000	0.000
117	A	139	LYS	1	0.753	0.868	41.438	7.954	7.954	0.000	0.000	0.000	0.000
118	A	140	GLY	0	0.040	0.034	43.844	0.101	0.101	0.000	0.000	0.000	0.000
119	A	141	HIS	0	-0.106	-0.059	39.362	0.163	0.163	0.000	0.000	0.000	0.000
120	A	142	ILE	0	-0.053	-0.019	36.247	-0.214	-0.214	0.000	0.000	0.000	0.000
121	A	143	GLU	-1	-0.874	-0.932	39.686	-7.075	-7.075	0.000	0.000	0.000	0.000
122	A	144	GLY	0	-0.005	0.013	40.355	-0.220	-0.220	0.000	0.000	0.000	0.000
123	A	145	ASN	0	-0.070	-0.039	40.418	0.305	0.305	0.000	0.000	0.000	0.000
124	A	146	VAL	0	0.046	0.002	36.822	-0.214	-0.214	0.000	0.000	0.000	0.000
125	A	147	SER	0	-0.041	-0.023	36.088	-0.220	-0.220	0.000	0.000	0.000	0.000
126	A	148	ASP	-1	-0.812	-0.900	34.888	-8.522	-8.522	0.000	0.000	0.000	0.000
127	A	149	TYR	0	-0.026	-0.043	33.182	-0.359	-0.359	0.000	0.000	0.000	0.000
128	A	150	ALA	0	-0.031	-0.003	31.731	-0.369	-0.369	0.000	0.000	0.000	0.000
129	A	151	PRO	0	-0.026	0.020	27.011	0.064	0.064	0.000	0.000	0.000	0.000
130	A	152	ALA	0	0.010	-0.006	26.740	0.170	0.170	0.000	0.000	0.000	0.000
131	A	153	LEU	0	-0.035	-0.015	24.047	-0.332	-0.332	0.000	0.000	0.000	0.000
132	A	154	ILE	0	-0.003	-0.012	19.825	-0.746	-0.746	0.000	0.000	0.000	0.000
133	A	156	MET	0	-0.009	0.000	17.428	-0.481	-0.481	0.000	0.000	0.000	0.000
134	A	157	GLU	-1	-0.843	-0.953	22.139	-10.308	-10.308	0.000	0.000	0.000	0.000
135	A	158	GLY	0	0.027	0.012	23.031	-0.376	-0.376	0.000	0.000	0.000	0.000
136	A	159	CYS	0	-0.087	-0.031	18.673	-0.495	-0.495	0.000	0.000	0.000	0.000
137	A	160	GLU	-1	-0.908	-0.959	18.640	-11.940	-11.940	0.000	0.000	0.000	0.000
138	A	161	ASP	-1	-0.906	-0.937	15.531	-15.393	-15.393	0.000	0.000	0.000	0.000
139	A	162	VAL	0	-0.038	-0.018	15.360	-1.052	-1.052	0.000	0.000	0.000	0.000
140	A	163	LYS	1	0.852	0.920	12.580	18.886	18.886	0.000	0.000	0.000	0.000
141	A	164	ILE	0	-0.009	-0.004	14.824	-1.138	-1.138	0.000	0.000	0.000	0.000
142	A	165	GLU	-1	-0.807	-0.913	13.175	-17.839	-17.839	0.000	0.000	0.000	0.000
143	A	166	GLN	0	-0.021	-0.008	15.373	-1.812	-1.812	0.000	0.000	0.000	0.000
144	A	167	VAL	0	0.009	0.012	17.225	0.363	0.363	0.000	0.000	0.000	0.000
145	A	168	THR	0	-0.004	0.005	19.872	0.896	0.896	0.000	0.000	0.000	0.000
146	A	169	LEU	0	-0.032	-0.019	21.430	-0.407	-0.407	0.000	0.000	0.000	0.000
147	A	170	GLN	0	0.032	-0.010	24.880	0.641	0.641	0.000	0.000	0.000	0.000
148	A	171	ASP	-1	-0.770	-0.860	27.878	-10.200	-10.200	0.000	0.000	0.000	0.000
149	A	172	ALA	0	0.027	0.026	28.888	-0.119	-0.119	0.000	0.000	0.000	0.000
150	A	173	ALA	0	0.038	0.018	29.859	0.441	0.441	0.000	0.000	0.000	0.000
151	A	174	ASN	0	-0.061	-0.039	30.974	0.620	0.620	0.000	0.000	0.000	0.000
152	A	175	VAL	0	0.024	0.033	29.484	0.123	0.123	0.000	0.000	0.000	0.000
153	A	176	ALA	0	-0.004	-0.013	26.870	-0.307	-0.307	0.000	0.000	0.000	0.000
154	A	177	GLU	-1	-0.851	-0.908	23.777	-12.756	-12.756	0.000	0.000	0.000	0.000
155	A	178	ILE	0	0.019	-0.001	25.279	0.509	0.509	0.000	0.000	0.000	0.000
156	A	179	TYR	0	-0.046	-0.049	21.237	-0.665	-0.665	0.000	0.000	0.000	0.000
157	A	180	LYS	1	0.888	0.916	25.608	10.326	10.326	0.000	0.000	0.000	0.000
158	A	181	ASP	-1	-0.844	-0.902	25.955	-10.310	-10.310	0.000	0.000	0.000	0.000
159	A	182	CYS	0	-0.052	-0.017	22.475	-0.452	-0.452	0.000	0.000	0.000	0.000
160	A	183	HIS	0	0.014	0.002	22.463	0.623	0.623	0.000	0.000	0.000	0.000
161	A	184	ASN	0	-0.108	-0.063	18.799	-0.234	-0.234	0.000	0.000	0.000	0.000
162	A	185	VAL	0	0.024	0.019	19.489	-0.664	-0.664	0.000	0.000	0.000	0.000
163	A	186	THR	0	-0.026	-0.016	18.002	0.413	0.413	0.000	0.000	0.000	0.000
164	A	187	VAL	0	0.029	0.012	19.190	-0.634	-0.634	0.000	0.000	0.000	0.000
165	A	188	ASP	-1	-0.805	-0.905	19.309	-11.991	-11.991	0.000	0.000	0.000	0.000
166	A	189	LYS	1	0.779	0.857	20.144	11.724	11.724	0.000	0.000	0.000	0.000
167	A	190	VAL	0	0.015	0.022	20.626	-0.321	-0.321	0.000	0.000	0.000	0.000
168	A	191	VAL	0	0.008	0.010	22.951	0.629	0.629	0.000	0.000	0.000	0.000
169	A	192	VAL	0	0.008	0.008	25.539	-0.328	-0.328	0.000	0.000	0.000	0.000
170	A	193	ASN	0	-0.041	-0.030	27.991	0.650	0.650	0.000	0.000	0.000	0.000
171	A	194	ALA	0	0.049	0.005	30.395	-0.215	-0.215	0.000	0.000	0.000	0.000
172	A	195	GLY	0	-0.029	-0.013	33.133	-0.115	-0.115	0.000	0.000	0.000	0.000
173	A	196	ALA	0	-0.028	-0.027	33.945	0.276	0.276	0.000	0.000	0.000	0.000
174	A	197	SER	0	-0.049	-0.023	33.640	0.307	0.307	0.000	0.000	0.000	0.000
175	A	198	ASP	-1	-0.879	-0.937	35.823	-8.186	-8.186	0.000	0.000	0.000	0.000
176	A	199	ARG	1	0.812	0.917	34.104	9.307	9.307	0.000	0.000	0.000	0.000
177	A	200	LYS	1	0.798	0.890	33.777	8.258	8.258	0.000	0.000	0.000	0.000
178	A	201	ALA	0	0.013	-0.001	29.823	-0.202	-0.202	0.000	0.000	0.000	0.000
179	A	202	ILE	0	-0.003	-0.012	27.290	-0.360	-0.360	0.000	0.000	0.000	0.000
180	A	203	SER	0	0.005	-0.008	29.256	0.380	0.380	0.000	0.000	0.000	0.000
181	A	204	ILE	0	-0.010	-0.002	28.126	-0.376	-0.376	0.000	0.000	0.000	0.000
182	A	205	SER	0	-0.042	-0.031	29.726	0.444	0.444	0.000	0.000	0.000	0.000
183	A	206	GLY	0	0.073	0.033	29.738	-0.313	-0.313	0.000	0.000	0.000	0.000
184	A	207	CYS	0	-0.053	0.009	26.719	-0.303	-0.303	0.000	0.000	0.000	0.000
185	A	208	ASP	-1	-0.780	-0.877	26.700	-9.376	-9.376	0.000	0.000	0.000	0.000
186	A	209	GLY	0	0.027	0.014	25.368	-0.349	-0.349	0.000	0.000	0.000	0.000
187	A	210	VAL	0	-0.005	0.000	24.191	-0.414	-0.414	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.917	0.963	23.003	11.320	11.320	0.000	0.000	0.000	0.000
189	A	212	MET	0	0.026	0.017	23.195	-0.332	-0.332	0.000	0.000	0.000	0.000
190	A	213	THR	0	0.022	-0.006	23.279	0.718	0.718	0.000	0.000	0.000	0.000
191	A	214	ASP	-1	-0.840	-0.904	24.233	-11.376	-11.376	0.000	0.000	0.000	0.000
192	A	215	CYS	0	-0.048	-0.004	24.798	-0.435	-0.435	0.000	0.000	0.000	0.000
193	A	216	TYR	0	0.037	0.012	26.754	0.432	0.432	0.000	0.000	0.000	0.000
194	A	217	PHE	0	0.043	0.007	28.144	-0.271	-0.271	0.000	0.000	0.000	0.000
195	A	218	ASN	0	0.043	0.018	31.427	0.315	0.315	0.000	0.000	0.000	0.000
196	A	219	MET	0	-0.022	0.010	33.507	0.135	0.135	0.000	0.000	0.000	0.000
197	A	220	ALA	0	0.022	-0.004	36.086	0.027	0.027	0.000	0.000	0.000	0.000
198	A	221	GLY	0	0.005	0.007	39.319	0.088	0.088	0.000	0.000	0.000	0.000
199	A	222	ASN	0	0.015	-0.001	36.569	-0.329	-0.329	0.000	0.000	0.000	0.000
200	A	223	PRO	0	0.087	0.035	32.450	0.031	0.031	0.000	0.000	0.000	0.000
201	A	224	LEU	0	0.004	0.019	30.989	-0.230	-0.230	0.000	0.000	0.000	0.000
202	A	225	GLU	-1	-0.892	-0.913	33.208	-8.495	-8.495	0.000	0.000	0.000	0.000
203	A	226	SER	0	0.024	0.002	33.210	-0.275	-0.275	0.000	0.000	0.000	0.000
204	A	227	ALA	0	0.010	0.008	34.499	0.218	0.218	0.000	0.000	0.000	0.000
205	A	228	GLY	0	-0.013	-0.004	35.873	0.207	0.207	0.000	0.000	0.000	0.000
206	A	229	THR	0	0.003	-0.004	34.559	0.049	0.049	0.000	0.000	0.000	0.000
207	A	230	SER	0	-0.002	0.014	30.452	-0.228	-0.228	0.000	0.000	0.000	0.000
208	A	231	ARG	1	0.814	0.888	29.749	9.462	9.462	0.000	0.000	0.000	0.000
209	A	232	ASN	0	-0.047	-0.033	28.793	-0.088	-0.088	0.000	0.000	0.000	0.000
210	A	233	LEU	0	0.022	0.025	28.304	-0.327	-0.327	0.000	0.000	0.000	0.000
211	A	234	ILE	0	-0.036	-0.027	27.713	0.283	0.283	0.000	0.000	0.000	0.000
212	A	235	PHE	0	0.049	0.024	27.806	-0.332	-0.332	0.000	0.000	0.000	0.000
213	A	236	THR	0	-0.026	-0.015	27.840	0.405	0.405	0.000	0.000	0.000	0.000
214	A	237	ASN	0	-0.038	-0.035	28.547	-0.029	-0.029	0.000	0.000	0.000	0.000
215	A	238	CYS	0	-0.041	0.023	28.427	-0.368	-0.368	0.000	0.000	0.000	0.000
216	A	239	ILE	0	0.012	0.005	30.508	0.301	0.301	0.000	0.000	0.000	0.000
217	A	240	THR	0	0.031	0.005	32.554	-0.307	-0.307	0.000	0.000	0.000	0.000
218	A	241	PRO	0	-0.054	-0.034	35.306	0.071	0.071	0.000	0.000	0.000	0.000
219	A	242	ASP	-1	-0.867	-0.917	36.867	-7.669	-7.669	0.000	0.000	0.000	0.000
220	A	243	GLY	0	-0.006	-0.001	36.529	0.143	0.143	0.000	0.000	0.000	0.000
221	A	244	LYS	1	0.884	0.957	37.412	7.337	7.337	0.000	0.000	0.000	0.000
222	A	245	ALA	0	-0.008	-0.012	35.236	-0.192	-0.192	0.000	0.000	0.000	0.000
223	A	246	VAL	0	-0.008	0.000	32.247	0.183	0.183	0.000	0.000	0.000	0.000
224	A	247	SER	0	-0.026	-0.012	32.752	-0.080	-0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:LYS)