FMO DATABASE

FMODB ID: R9NG8

Calculation Name: 4JDM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JDM

Chain ID: B

ChEMBL ID:

UniProt ID:

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	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	263
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2242307.785892
FMO2-HF: Nuclear repulsion	2144364.940905
FMO2-HF: Total energy	-97942.844987
FMO2-MP2: Total energy	-98225.851757

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-15.892	-14.625	11.177	-6.546	-5.897	-0.059

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.014

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	B	3	ASN	0	-0.050	-0.030	3.843	0.569	3.033	-0.013	-1.261	-1.189	0.004
4	B	4	SER	0	-0.005	-0.007	4.499	-1.060	-1.018	-0.001	-0.019	-0.022	0.000
5	B	5	GLY	0	-0.039	-0.015	7.142	0.413	0.413	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.003	-0.010	10.527	0.024	0.024	0.000	0.000	0.000	0.000
7	B	7	TYR	0	-0.008	-0.009	10.617	-0.032	-0.032	0.000	0.000	0.000	0.000
8	B	8	LEU	0	0.019	0.016	13.224	0.043	0.043	0.000	0.000	0.000	0.000
9	B	9	TYR	0	0.016	0.018	13.626	0.045	0.045	0.000	0.000	0.000	0.000
10	B	10	ASN	0	-0.004	-0.004	15.459	0.053	0.053	0.000	0.000	0.000	0.000
11	B	11	THR	0	-0.013	-0.022	18.951	0.007	0.007	0.000	0.000	0.000	0.000
12	B	12	GLU	-1	-0.931	-0.957	17.470	-0.210	-0.210	0.000	0.000	0.000	0.000
13	B	13	ASN	0	-0.033	-0.017	16.741	-0.075	-0.075	0.000	0.000	0.000	0.000
14	B	14	CYS	0	-0.022	0.004	12.796	0.021	0.021	0.000	0.000	0.000	0.000
15	B	15	VAL	0	-0.003	-0.011	11.302	-0.051	-0.051	0.000	0.000	0.000	0.000
16	B	16	PHE	0	-0.043	-0.019	5.409	0.243	0.243	0.000	0.000	0.000	0.000
17	B	17	ALA	0	0.050	0.000	5.332	-0.191	-0.191	0.000	0.000	0.000	0.000
18	B	18	ASP	-1	-0.807	-0.869	1.926	-17.539	-18.915	11.192	-5.227	-4.588	-0.063
19	B	19	ASN	0	-0.036	-0.024	4.072	1.279	1.416	-0.001	-0.039	-0.098	0.000
20	B	20	ILE	0	0.011	0.003	7.912	-0.225	-0.225	0.000	0.000	0.000	0.000
21	B	21	LYS	1	0.889	0.917	11.273	0.598	0.598	0.000	0.000	0.000	0.000
22	B	22	VAL	0	-0.006	-0.014	14.758	-0.034	-0.034	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.014	-0.007	17.939	0.036	0.036	0.000	0.000	0.000	0.000
24	B	24	GLN	0	-0.022	-0.006	21.719	-0.004	-0.004	0.000	0.000	0.000	0.000
25	B	25	MET	0	-0.057	0.018	15.274	0.013	0.013	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.046	0.015	19.335	-0.044	-0.044	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.835	-0.885	15.733	-0.278	-0.278	0.000	0.000	0.000	0.000
28	B	28	PRO	0	-0.005	-0.013	11.483	0.025	0.025	0.000	0.000	0.000	0.000
29	B	29	LEU	0	0.018	0.019	12.445	0.072	0.072	0.000	0.000	0.000	0.000
30	B	30	LYS	1	0.822	0.889	12.774	0.224	0.224	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.780	-0.885	15.155	0.098	0.098	0.000	0.000	0.000	0.000
32	B	32	GLN	0	-0.032	-0.037	17.136	-0.038	-0.038	0.000	0.000	0.000	0.000
33	B	33	GLN	0	-0.028	0.006	17.023	-0.043	-0.043	0.000	0.000	0.000	0.000
34	B	34	ILE	0	0.019	0.018	17.182	0.002	0.002	0.000	0.000	0.000	0.000
35	B	35	ILE	0	0.004	-0.003	14.840	-0.013	-0.013	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.008	0.013	19.005	0.019	0.019	0.000	0.000	0.000	0.000
37	B	37	GLY	0	0.025	0.008	22.821	-0.019	-0.019	0.000	0.000	0.000	0.000
38	B	38	THR	0	0.007	-0.026	25.109	0.019	0.019	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.946	0.959	28.181	0.098	0.098	0.000	0.000	0.000	0.000
40	B	40	SER	0	-0.013	0.008	29.047	0.000	0.000	0.000	0.000	0.000	0.000
41	B	41	THR	0	0.033	0.021	24.048	-0.014	-0.014	0.000	0.000	0.000	0.000
42	B	42	PRO	0	-0.003	0.010	20.822	0.019	0.019	0.000	0.000	0.000	0.000
43	B	43	VAL	0	0.010	0.007	21.832	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	44	ALA	0	0.052	0.030	18.625	-0.004	-0.004	0.000	0.000	0.000	0.000
45	B	45	ALA	0	-0.022	-0.016	20.306	0.016	0.016	0.000	0.000	0.000	0.000
46	B	46	LYS	1	0.876	0.937	21.707	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	MET	0	0.016	0.022	22.060	0.006	0.006	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.032	-0.028	24.158	0.017	0.017	0.000	0.000	0.000	0.000
49	B	49	ALA	0	0.008	0.014	27.329	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	50	SER	0	-0.004	-0.019	30.867	0.002	0.002	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.843	-0.899	34.437	0.002	0.002	0.000	0.000	0.000	0.000
52	B	52	GLY	0	-0.028	-0.044	35.442	0.003	0.003	0.000	0.000	0.000	0.000
53	B	53	ILE	0	-0.059	-0.012	32.081	0.006	0.006	0.000	0.000	0.000	0.000
54	B	54	SER	0	-0.014	0.013	30.265	0.002	0.002	0.000	0.000	0.000	0.000
55	B	55	LEU	0	0.021	-0.003	24.845	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	56	THR	0	-0.014	-0.008	24.579	0.003	0.003	0.000	0.000	0.000	0.000
57	B	57	VAL	0	-0.014	-0.004	19.488	-0.008	-0.008	0.000	0.000	0.000	0.000
58	B	58	SER	0	0.012	0.005	17.561	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	59	ASN	0	-0.007	-0.020	14.744	0.020	0.020	0.000	0.000	0.000	0.000
60	B	60	ASN	0	-0.014	-0.006	13.211	0.045	0.045	0.000	0.000	0.000	0.000
61	B	61	SER	0	-0.016	0.008	13.433	0.039	0.039	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.027	0.004	8.621	-0.070	-0.070	0.000	0.000	0.000	0.000
63	B	63	THR	0	0.019	0.008	10.378	0.016	0.016	0.000	0.000	0.000	0.000
64	B	64	ASN	0	-0.034	-0.034	12.306	0.012	0.012	0.000	0.000	0.000	0.000
65	B	65	ALA	0	-0.001	0.029	13.880	-0.026	-0.026	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.037	-0.011	15.883	-0.041	-0.041	0.000	0.000	0.000	0.000
67	B	67	ILE	0	0.016	-0.005	19.456	0.006	0.006	0.000	0.000	0.000	0.000
68	B	68	THR	0	-0.039	-0.014	22.221	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	69	ILE	0	0.046	0.003	25.801	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	70	GLY	0	-0.015	-0.004	29.201	0.002	0.002	0.000	0.000	0.000	0.000
71	B	71	LEU	0	0.004	-0.006	32.460	-0.004	-0.004	0.000	0.000	0.000	0.000
72	B	72	ASP	-1	-0.799	-0.907	34.993	0.030	0.030	0.000	0.000	0.000	0.000
73	B	73	ALA	0	-0.040	-0.028	36.648	0.001	0.001	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.900	-0.939	39.921	0.043	0.043	0.000	0.000	0.000	0.000
75	B	75	LYS	1	0.879	0.939	38.064	-0.027	-0.027	0.000	0.000	0.000	0.000
76	B	76	ALA	0	0.056	0.034	40.100	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	77	TYR	0	-0.005	-0.003	41.760	-0.003	-0.003	0.000	0.000	0.000	0.000
78	B	78	GLN	0	0.031	0.019	43.532	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.011	-0.019	40.874	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	80	ILE	0	-0.018	-0.002	44.741	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	81	LEU	0	-0.005	-0.002	47.401	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	82	GLU	-1	-0.906	-0.924	46.997	0.004	0.004	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.746	0.854	47.109	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	84	LEU	0	-0.056	-0.027	49.183	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	85	GLY	0	0.069	0.030	52.576	0.002	0.002	0.000	0.000	0.000	0.000
86	B	86	ASN	0	-0.033	-0.012	55.382	0.001	0.001	0.000	0.000	0.000	0.000
87	B	87	GLN	0	0.085	0.024	54.195	0.001	0.001	0.000	0.000	0.000	0.000
88	B	88	ILE	0	-0.033	-0.005	53.759	0.000	0.000	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.012	-0.004	57.712	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.917	-0.972	61.204	-0.002	-0.002	0.000	0.000	0.000	0.000
91	B	91	GLY	0	0.002	0.015	59.828	-0.001	-0.001	0.000	0.000	0.000	0.000
92	B	92	ILE	0	-0.048	-0.024	56.814	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	ALA	0	0.004	0.010	61.533	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ASP	-1	-0.845	-0.922	64.352	0.003	0.003	0.000	0.000	0.000	0.000
95	B	95	THR	0	-0.050	-0.032	64.016	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	ILE	0	-0.005	-0.002	64.050	0.001	0.001	0.000	0.000	0.000	0.000
97	B	97	VAL	0	-0.010	0.019	67.182	0.001	0.001	0.000	0.000	0.000	0.000
98	B	98	ASP	-1	-0.858	-0.917	69.399	0.004	0.004	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.038	-0.030	69.450	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	THR	0	-0.029	-0.040	68.596	0.000	0.000	0.000	0.000	0.000	0.000
101	B	101	VAL	0	-0.010	-0.006	71.771	0.000	0.000	0.000	0.000	0.000	0.000
102	B	102	GLN	0	-0.021	-0.016	74.420	0.000	0.000	0.000	0.000	0.000	0.000
103	B	103	ASP	-1	-0.801	-0.865	74.203	0.010	0.010	0.000	0.000	0.000	0.000
104	B	104	ILE	0	0.001	-0.009	72.411	0.000	0.000	0.000	0.000	0.000	0.000
105	B	105	LEU	0	-0.015	-0.005	76.752	0.000	0.000	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.851	-0.909	79.707	0.007	0.007	0.000	0.000	0.000	0.000
107	B	107	LYS	1	0.736	0.853	75.778	-0.010	-0.010	0.000	0.000	0.000	0.000
108	B	108	ILE	0	-0.019	-0.014	78.921	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.074	-0.043	82.225	0.000	0.000	0.000	0.000	0.000	0.000
110	B	110	THR	0	-0.039	-0.028	83.496	0.000	0.000	0.000	0.000	0.000	0.000
111	B	111	ASP	-1	-0.833	-0.910	81.270	0.011	0.011	0.000	0.000	0.000	0.000
112	B	112	PRO	0	-0.026	-0.011	84.338	0.000	0.000	0.000	0.000	0.000	0.000
113	B	113	SER	0	-0.088	-0.065	82.902	0.000	0.000	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.038	0.023	79.807	0.000	0.000	0.000	0.000	0.000	0.000
115	B	115	GLY	0	0.021	0.019	83.653	0.000	0.000	0.000	0.000	0.000	0.000
116	B	116	LEU	0	-0.017	-0.018	83.391	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	117	LEU	0	0.001	0.001	86.875	0.000	0.000	0.000	0.000	0.000	0.000
118	B	118	LYS	1	0.886	0.973	89.454	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	119	ALA	0	0.018	0.007	93.140	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	PHE	0	0.020	-0.009	96.171	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	ASN	0	-0.043	-0.027	99.320	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	ASN	0	0.013	-0.017	102.645	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	PHE	0	0.000	0.010	105.117	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	PRO	0	0.009	0.005	109.167	0.000	0.000	0.000	0.000	0.000	0.000
125	B	125	ILE	0	-0.030	-0.011	112.332	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	THR	0	0.059	0.017	115.805	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	ASN	0	-0.043	-0.009	118.338	0.000	0.000	0.000	0.000	0.000	0.000
128	B	128	LYS	1	0.823	0.914	120.941	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	129	ILE	0	0.001	-0.003	120.502	0.000	0.000	0.000	0.000	0.000	0.000
130	B	130	GLN	0	0.001	0.003	124.864	0.000	0.000	0.000	0.000	0.000	0.000
131	B	131	CYS	0	-0.039	-0.016	123.883	0.000	0.000	0.000	0.000	0.000	0.000
132	B	132	ASN	0	0.000	-0.014	126.287	0.000	0.000	0.000	0.000	0.000	0.000
133	B	133	GLY	0	0.001	0.025	126.305	0.000	0.000	0.000	0.000	0.000	0.000
134	B	134	LEU	0	0.016	0.001	126.439	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	PHE	0	-0.007	0.017	119.947	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	THR	0	0.057	0.027	125.444	0.000	0.000	0.000	0.000	0.000	0.000
137	B	137	PRO	0	0.036	0.014	124.717	0.000	0.000	0.000	0.000	0.000	0.000
138	B	138	SER	0	-0.028	-0.017	124.777	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	ASN	0	-0.039	-0.027	123.870	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	ILE	0	0.023	0.030	119.733	0.000	0.000	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.815	-0.878	117.628	0.007	0.007	0.000	0.000	0.000	0.000
142	B	142	THR	0	-0.050	-0.038	118.872	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	LEU	0	0.027	0.003	115.048	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	LEU	0	-0.053	-0.028	119.013	0.000	0.000	0.000	0.000	0.000	0.000
145	B	145	GLY	0	-0.002	0.010	121.269	0.000	0.000	0.000	0.000	0.000	0.000
146	B	146	GLY	0	-0.015	-0.008	121.334	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	THR	0	0.000	-0.015	122.680	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	GLU	-1	-0.805	-0.868	115.556	0.006	0.006	0.000	0.000	0.000	0.000
149	B	149	ILE	0	0.006	-0.005	117.195	0.000	0.000	0.000	0.000	0.000	0.000
150	B	150	GLY	0	-0.010	-0.004	114.960	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	LYS	1	0.767	0.872	111.950	-0.006	-0.006	0.000	0.000	0.000	0.000
152	B	152	PHE	0	0.016	0.008	107.958	0.000	0.000	0.000	0.000	0.000	0.000
153	B	153	THR	0	0.008	0.010	103.101	0.000	0.000	0.000	0.000	0.000	0.000
154	B	154	VAL	0	0.018	0.034	101.325	0.000	0.000	0.000	0.000	0.000	0.000
155	B	155	THR	0	-0.009	-0.027	95.657	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	PRO	0	-0.033	0.008	95.207	0.000	0.000	0.000	0.000	0.000	0.000
157	B	157	LYS	1	0.845	0.918	89.122	-0.008	-0.008	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.003	-0.006	89.786	0.000	0.000	0.000	0.000	0.000	0.000
159	B	159	SER	0	-0.018	-0.024	88.365	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	GLY	0	-0.036	-0.019	90.577	0.000	0.000	0.000	0.000	0.000	0.000
161	B	161	SER	0	0.000	-0.002	92.317	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	MET	0	-0.007	-0.013	94.594	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	PHE	0	0.028	0.016	98.316	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.020	-0.001	100.798	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	VAL	0	-0.020	-0.007	102.652	0.000	0.000	0.000	0.000	0.000	0.000
166	B	166	SER	0	-0.011	-0.010	105.991	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	ALA	0	0.018	0.022	108.591	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	ASP	-1	-0.835	-0.893	111.267	0.004	0.004	0.000	0.000	0.000	0.000
169	B	169	ILE	0	0.002	-0.019	114.259	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	ILE	0	0.018	0.021	117.687	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	ALA	0	-0.009	-0.013	120.491	0.000	0.000	0.000	0.000	0.000	0.000
172	B	172	SER	0	-0.006	-0.012	123.561	0.000	0.000	0.000	0.000	0.000	0.000
173	B	173	ARG	1	0.836	0.896	127.255	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	174	MET	0	0.010	0.018	130.211	0.000	0.000	0.000	0.000	0.000	0.000
175	B	175	GLU	-1	-0.811	-0.881	132.193	0.004	0.004	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.036	0.037	130.398	0.000	0.000	0.000	0.000	0.000	0.000
177	B	177	GLY	0	0.009	0.004	126.395	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	VAL	0	-0.016	-0.013	122.257	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	VAL	0	-0.013	-0.002	120.655	0.000	0.000	0.000	0.000	0.000	0.000
180	B	180	LEU	0	-0.007	-0.004	116.696	0.000	0.000	0.000	0.000	0.000	0.000
181	B	181	ALA	0	0.011	0.000	115.954	0.000	0.000	0.000	0.000	0.000	0.000
182	B	182	LEU	0	-0.002	0.006	108.535	0.000	0.000	0.000	0.000	0.000	0.000
183	B	183	VAL	0	0.021	-0.001	112.319	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	ARG	1	0.869	0.904	103.737	-0.009	-0.009	0.000	0.000	0.000	0.000
185	B	185	GLU	-1	-0.846	-0.929	108.494	0.006	0.006	0.000	0.000	0.000	0.000
186	B	186	GLY	0	0.007	0.003	108.144	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.849	-0.871	108.736	0.008	0.008	0.000	0.000	0.000	0.000
188	B	188	SER	0	-0.008	-0.020	111.169	0.000	0.000	0.000	0.000	0.000	0.000
189	B	189	LYS	1	0.811	0.884	113.863	-0.008	-0.008	0.000	0.000	0.000	0.000
190	B	190	PRO	0	-0.021	-0.009	113.440	0.000	0.000	0.000	0.000	0.000	0.000
191	B	191	CYS	0	-0.014	-0.003	108.605	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	ALA	0	-0.028	-0.012	109.913	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	ILE	0	0.023	0.007	111.998	0.000	0.000	0.000	0.000	0.000	0.000
194	B	194	SER	0	-0.048	-0.037	114.755	0.000	0.000	0.000	0.000	0.000	0.000
195	B	195	TYR	0	0.017	0.000	116.736	0.000	0.000	0.000	0.000	0.000	0.000
196	B	196	GLY	0	0.026	0.011	119.238	0.000	0.000	0.000	0.000	0.000	0.000
197	B	197	TYR	0	-0.082	-0.068	121.752	0.000	0.000	0.000	0.000	0.000	0.000
198	B	198	SER	0	0.039	0.010	124.992	0.000	0.000	0.000	0.000	0.000	0.000
199	B	199	SER	0	0.060	0.038	127.769	0.000	0.000	0.000	0.000	0.000	0.000
200	B	200	GLY	0	0.004	-0.008	130.457	0.000	0.000	0.000	0.000	0.000	0.000
201	B	201	VAL	0	-0.062	-0.018	128.037	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	PRO	0	-0.030	-0.030	124.958	0.000	0.000	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.016	-0.009	122.436	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	LEU	0	-0.019	0.005	115.142	0.000	0.000	0.000	0.000	0.000	0.000
205	B	205	CYS	0	-0.067	-0.014	119.344	0.000	0.000	0.000	0.000	0.000	0.000
206	B	206	SER	0	0.044	-0.019	113.903	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	LEU	0	-0.049	-0.002	111.037	0.000	0.000	0.000	0.000	0.000	0.000
208	B	208	ARG	1	0.920	0.951	105.352	-0.005	-0.005	0.000	0.000	0.000	0.000
209	B	209	THR	0	0.022	0.011	106.998	0.000	0.000	0.000	0.000	0.000	0.000
210	B	210	SER	0	-0.028	-0.027	101.936	0.000	0.000	0.000	0.000	0.000	0.000
211	B	211	ILE	0	0.006	0.022	102.803	0.000	0.000	0.000	0.000	0.000	0.000
212	B	212	THR	0	0.004	-0.010	97.574	0.000	0.000	0.000	0.000	0.000	0.000
213	B	213	ASN	0	-0.024	-0.020	96.530	0.000	0.000	0.000	0.000	0.000	0.000
214	B	214	THR	0	-0.009	-0.012	96.554	0.000	0.000	0.000	0.000	0.000	0.000
215	B	215	GLY	0	0.008	0.004	94.516	0.000	0.000	0.000	0.000	0.000	0.000
216	B	216	LEU	0	-0.016	0.005	89.319	0.000	0.000	0.000	0.000	0.000	0.000
217	B	217	THR	0	0.022	0.003	93.934	0.000	0.000	0.000	0.000	0.000	0.000
218	B	218	PRO	0	-0.028	-0.019	97.055	0.000	0.000	0.000	0.000	0.000	0.000
219	B	219	THR	0	-0.032	-0.003	100.252	0.000	0.000	0.000	0.000	0.000	0.000
220	B	220	THR	0	-0.022	-0.020	102.941	0.000	0.000	0.000	0.000	0.000	0.000
221	B	221	TYR	0	0.010	-0.003	103.189	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	SER	0	-0.015	-0.024	108.967	0.000	0.000	0.000	0.000	0.000	0.000
223	B	223	LEU	0	0.005	0.008	112.716	0.000	0.000	0.000	0.000	0.000	0.000
224	B	224	ARG	1	0.835	0.917	114.946	-0.006	-0.006	0.000	0.000	0.000	0.000
225	B	225	VAL	0	0.032	0.002	118.613	0.000	0.000	0.000	0.000	0.000	0.000
226	B	226	GLY	0	0.052	0.017	121.134	0.000	0.000	0.000	0.000	0.000	0.000
227	B	227	GLY	0	0.018	0.021	124.762	0.000	0.000	0.000	0.000	0.000	0.000
228	B	228	LEU	0	-0.013	-0.014	124.890	0.000	0.000	0.000	0.000	0.000	0.000
229	B	229	GLU	-1	-0.910	-0.963	127.329	0.005	0.005	0.000	0.000	0.000	0.000
230	B	230	SER	0	-0.054	-0.022	129.876	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	GLY	0	0.010	0.011	131.070	0.000	0.000	0.000	0.000	0.000	0.000
232	B	232	VAL	0	-0.013	-0.011	130.367	0.000	0.000	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.001	0.006	124.604	0.000	0.000	0.000	0.000	0.000	0.000
234	B	234	TRP	0	0.004	0.016	127.073	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	VAL	0	0.024	0.013	120.382	0.000	0.000	0.000	0.000	0.000	0.000
236	B	236	ASN	0	-0.030	-0.031	119.037	0.000	0.000	0.000	0.000	0.000	0.000
237	B	237	ALA	0	-0.001	-0.001	122.856	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	LEU	0	0.038	0.024	126.686	0.000	0.000	0.000	0.000	0.000	0.000
239	B	239	SER	0	0.021	0.002	129.755	0.000	0.000	0.000	0.000	0.000	0.000
240	B	240	ASN	0	-0.046	-0.036	131.714	0.000	0.000	0.000	0.000	0.000	0.000
241	B	241	GLY	0	0.060	0.033	129.782	0.000	0.000	0.000	0.000	0.000	0.000
242	B	242	ASN	0	-0.050	-0.027	129.930	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	ASP	-1	-0.802	-0.890	126.863	0.002	0.002	0.000	0.000	0.000	0.000
244	B	244	ILE	0	0.025	0.024	124.016	0.000	0.000	0.000	0.000	0.000	0.000
245	B	245	LEU	0	-0.015	-0.020	125.397	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	GLY	0	-0.012	0.005	127.938	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	ILE	0	-0.016	-0.005	121.990	0.000	0.000	0.000	0.000	0.000	0.000
248	B	248	THR	0	0.011	0.003	120.824	0.000	0.000	0.000	0.000	0.000	0.000
249	B	249	ASN	0	-0.048	-0.017	120.261	0.000	0.000	0.000	0.000	0.000	0.000
250	B	250	THR	0	-0.007	-0.025	114.867	0.000	0.000	0.000	0.000	0.000	0.000
251	B	251	SER	0	0.025	0.025	116.315	0.000	0.000	0.000	0.000	0.000	0.000
252	B	252	ASN	0	-0.022	-0.006	110.728	0.000	0.000	0.000	0.000	0.000	0.000
253	B	253	VAL	0	0.023	0.023	109.312	0.000	0.000	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.040	-0.007	105.489	0.000	0.000	0.000	0.000	0.000	0.000
255	B	255	PHE	0	0.018	-0.001	102.719	0.000	0.000	0.000	0.000	0.000	0.000
256	B	256	LEU	0	0.012	0.005	97.802	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	GLU	-1	-0.745	-0.831	94.260	0.008	0.008	0.000	0.000	0.000	0.000
258	B	258	VAL	0	-0.017	-0.011	95.324	0.000	0.000	0.000	0.000	0.000	0.000
259	B	259	ILE	0	0.034	-0.001	90.003	0.000	0.000	0.000	0.000	0.000	0.000
260	B	260	PRO	0	-0.022	0.004	92.584	0.000	0.000	0.000	0.000	0.000	0.000
261	B	261	GLN	0	-0.013	-0.006	88.258	0.000	0.000	0.000	0.000	0.000	0.000
262	B	262	THR	0	0.030	0.021	88.213	0.000	0.000	0.000	0.000	0.000	0.000
263	B	263	ASN	0	-0.039	-0.018	87.864	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)