FMO DATABASE

FMODB ID: Z6KQN

Calculation Name: 4M66-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M66

Chain ID: A

ChEMBL ID:

UniProt ID: Q9QZL0

Base Structure: X-ray

Registration Date: 2023-09-19

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3713243.815695
FMO2-HF: Nuclear repulsion	3607525.563382
FMO2-HF: Total energy	-105718.252314
FMO2-MP2: Total energy	-106028.862634

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:15:PRO)

Summations of interaction energy for fragment #1(A:15:PRO)

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.
-4.843	-0.283	1.265	-1.861	-3.965	-0.007

Interaction energy analysis for fragmet #1(A:15:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : -0.010

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	17	VAL	0	0.003	0.011	3.579	-0.481	1.078	-0.009	-0.591	-0.960	0.001
4	A	18	SER	0	0.040	0.001	5.802	0.352	0.352	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.846	0.881	9.500	0.159	0.159	0.000	0.000	0.000	0.000
6	A	20	GLU	-1	-0.944	-0.966	12.327	-0.179	-0.179	0.000	0.000	0.000	0.000
7	A	21	GLU	-1	-0.834	-0.903	7.893	-0.687	-0.687	0.000	0.000	0.000	0.000
8	A	22	LEU	0	-0.042	0.003	9.231	-0.038	-0.038	0.000	0.000	0.000	0.000
9	A	23	LYS	1	0.928	0.980	12.737	0.404	0.404	0.000	0.000	0.000	0.000
10	A	24	LYS	1	0.822	0.913	16.347	0.291	0.291	0.000	0.000	0.000	0.000
11	A	25	LEU	0	-0.020	-0.011	17.441	0.047	0.047	0.000	0.000	0.000	0.000
12	A	26	GLU	-1	-0.808	-0.869	19.974	-0.287	-0.287	0.000	0.000	0.000	0.000
13	A	27	PHE	0	-0.001	-0.012	20.066	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	28	VAL	0	-0.018	-0.008	19.160	0.011	0.011	0.000	0.000	0.000	0.000
15	A	29	GLY	0	0.042	0.025	21.113	0.020	0.020	0.000	0.000	0.000	0.000
16	A	30	LYS	1	0.931	0.959	21.258	0.172	0.172	0.000	0.000	0.000	0.000
17	A	31	GLY	0	0.044	0.025	22.357	0.016	0.016	0.000	0.000	0.000	0.000
18	A	32	GLY	0	-0.021	-0.007	22.210	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	33	PHE	0	0.008	0.012	18.438	0.014	0.014	0.000	0.000	0.000	0.000
20	A	34	GLY	0	0.000	-0.006	17.565	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	35	VAL	0	-0.058	-0.033	17.765	0.036	0.036	0.000	0.000	0.000	0.000
22	A	36	VAL	0	0.002	0.007	16.007	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	37	PHE	0	0.015	0.001	16.237	0.064	0.064	0.000	0.000	0.000	0.000
24	A	38	ARG	1	0.815	0.906	15.794	0.305	0.305	0.000	0.000	0.000	0.000
25	A	39	ALA	0	-0.033	-0.021	13.261	0.039	0.039	0.000	0.000	0.000	0.000
26	A	40	HIS	0	-0.014	-0.014	14.344	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	41	HIS	0	0.015	0.015	7.096	0.154	0.154	0.000	0.000	0.000	0.000
28	A	42	ARG	1	0.868	0.910	11.966	0.438	0.438	0.000	0.000	0.000	0.000
29	A	43	THR	0	-0.044	-0.041	10.130	0.048	0.048	0.000	0.000	0.000	0.000
30	A	44	TRP	0	-0.023	-0.022	4.321	-0.224	-0.061	-0.001	-0.010	-0.153	0.000
31	A	45	ASN	0	-0.062	-0.020	11.175	0.068	0.068	0.000	0.000	0.000	0.000
32	A	46	HIS	0	-0.020	-0.018	10.530	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	47	ASP	-1	-0.825	-0.909	13.287	-0.520	-0.520	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.036	-0.016	9.192	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	49	ALA	0	0.010	0.011	12.292	0.116	0.116	0.000	0.000	0.000	0.000
36	A	50	VAL	0	-0.015	-0.014	10.754	-0.162	-0.162	0.000	0.000	0.000	0.000
37	A	51	LYS	1	0.793	0.877	12.027	0.571	0.571	0.000	0.000	0.000	0.000
38	A	52	ILE	0	0.026	0.014	12.723	-0.069	-0.069	0.000	0.000	0.000	0.000
39	A	53	VAL	0	-0.016	-0.013	13.381	0.069	0.069	0.000	0.000	0.000	0.000
40	A	54	ASN	0	0.041	0.022	14.387	0.025	0.025	0.000	0.000	0.000	0.000
41	A	55	SER	0	0.109	0.043	14.349	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	56	LYS	1	0.946	0.978	15.241	0.048	0.048	0.000	0.000	0.000	0.000
43	A	57	LYS	1	0.875	0.932	16.319	0.159	0.159	0.000	0.000	0.000	0.000
44	A	58	ILE	0	0.049	0.030	9.801	0.021	0.021	0.000	0.000	0.000	0.000
45	A	59	SER	0	0.007	0.005	11.076	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	60	TRP	0	-0.033	-0.017	11.976	0.063	0.063	0.000	0.000	0.000	0.000
47	A	61	GLU	-1	-0.777	-0.875	11.841	-0.425	-0.425	0.000	0.000	0.000	0.000
48	A	62	VAL	0	0.039	0.015	6.589	-0.051	-0.051	0.000	0.000	0.000	0.000
49	A	63	LYS	1	0.868	0.950	9.241	-0.109	-0.109	0.000	0.000	0.000	0.000
50	A	64	ALA	0	-0.045	-0.031	11.517	0.052	0.052	0.000	0.000	0.000	0.000
51	A	65	MET	0	0.034	0.013	8.927	0.009	0.009	0.000	0.000	0.000	0.000
52	A	66	VAL	0	-0.027	-0.014	4.806	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	67	ASN	0	-0.033	-0.020	6.260	0.021	0.021	0.000	0.000	0.000	0.000
54	A	68	LEU	0	-0.017	0.017	8.906	0.049	0.049	0.000	0.000	0.000	0.000
55	A	69	ARG	1	0.891	0.931	6.281	-0.138	-0.138	0.000	0.000	0.000	0.000
56	A	70	ASN	0	0.028	0.006	12.174	0.057	0.057	0.000	0.000	0.000	0.000
57	A	71	GLU	-1	-0.813	-0.908	15.023	-0.392	-0.392	0.000	0.000	0.000	0.000
58	A	72	ASN	0	0.025	0.029	16.809	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.059	-0.029	13.066	0.022	0.022	0.000	0.000	0.000	0.000
60	A	74	LEU	0	0.004	0.004	11.429	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	75	LEU	0	0.008	0.007	7.087	0.007	0.007	0.000	0.000	0.000	0.000
62	A	76	LEU	0	-0.040	-0.026	4.619	-0.107	-0.014	-0.001	-0.007	-0.085	0.000
63	A	77	LEU	0	0.001	-0.001	4.671	-0.584	-0.333	-0.001	-0.021	-0.229	0.000
64	A	78	GLY	0	0.012	0.001	2.605	-4.746	-2.365	1.246	-1.726	-1.901	-0.007
65	A	79	VAL	0	-0.056	-0.023	3.111	2.064	2.177	0.031	0.494	-0.637	-0.001
66	A	80	THR	0	-0.002	-0.006	5.210	-0.461	-0.461	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.741	-0.830	7.934	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	82	ASP	-1	-0.910	-0.959	10.008	-0.290	-0.290	0.000	0.000	0.000	0.000
69	A	83	LEU	0	-0.016	-0.005	11.942	0.018	0.018	0.000	0.000	0.000	0.000
70	A	84	GLN	0	-0.002	-0.016	15.425	0.046	0.046	0.000	0.000	0.000	0.000
71	A	85	TRP	0	0.008	-0.004	13.516	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	86	ASP	-1	-0.789	-0.899	19.707	-0.264	-0.264	0.000	0.000	0.000	0.000
73	A	87	PHE	0	-0.007	-0.007	23.126	0.010	0.010	0.000	0.000	0.000	0.000
74	A	88	VAL	0	-0.029	0.007	18.706	0.017	0.017	0.000	0.000	0.000	0.000
75	A	89	SER	0	-0.029	-0.036	18.246	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	90	GLY	0	-0.013	0.006	15.373	0.024	0.024	0.000	0.000	0.000	0.000
77	A	91	GLN	0	-0.018	-0.007	8.036	0.074	0.074	0.000	0.000	0.000	0.000
78	A	92	ALA	0	0.008	-0.001	10.011	0.102	0.102	0.000	0.000	0.000	0.000
79	A	93	LEU	0	-0.008	0.007	8.056	-0.334	-0.334	0.000	0.000	0.000	0.000
80	A	94	VAL	0	0.010	0.005	5.714	0.284	0.284	0.000	0.000	0.000	0.000
81	A	95	THR	0	0.007	0.000	7.017	-0.256	-0.256	0.000	0.000	0.000	0.000
82	A	96	ARG	1	0.862	0.883	9.471	0.579	0.579	0.000	0.000	0.000	0.000
83	A	97	PHE	0	0.009	0.007	11.944	0.048	0.048	0.000	0.000	0.000	0.000
84	A	98	MET	0	-0.001	0.007	14.480	0.011	0.011	0.000	0.000	0.000	0.000
85	A	99	GLU	-1	-0.780	-0.862	18.225	-0.379	-0.379	0.000	0.000	0.000	0.000
86	A	100	ASN	0	-0.048	-0.022	21.344	0.035	0.035	0.000	0.000	0.000	0.000
87	A	101	GLY	0	0.022	0.023	21.883	0.021	0.021	0.000	0.000	0.000	0.000
88	A	102	SER	0	-0.024	-0.026	21.493	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	103	LEU	0	0.050	0.029	23.347	0.016	0.016	0.000	0.000	0.000	0.000
90	A	104	ALA	0	0.035	0.006	25.809	0.014	0.014	0.000	0.000	0.000	0.000
91	A	105	GLY	0	-0.018	0.003	26.898	0.011	0.011	0.000	0.000	0.000	0.000
92	A	106	LEU	0	0.006	-0.006	27.928	0.010	0.010	0.000	0.000	0.000	0.000
93	A	107	LEU	0	-0.058	-0.006	30.158	0.011	0.011	0.000	0.000	0.000	0.000
94	A	108	GLN	0	-0.007	0.010	30.599	0.009	0.009	0.000	0.000	0.000	0.000
95	A	109	PRO	0	0.016	0.012	34.425	0.002	0.002	0.000	0.000	0.000	0.000
96	A	110	GLU	-1	-0.890	-0.950	36.696	-0.113	-0.113	0.000	0.000	0.000	0.000
97	A	111	ALA	0	-0.027	0.002	33.286	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	112	PRO	0	-0.035	-0.003	33.763	0.006	0.006	0.000	0.000	0.000	0.000
99	A	113	ARG	1	0.844	0.899	33.814	0.109	0.109	0.000	0.000	0.000	0.000
100	A	114	PRO	0	0.018	0.026	33.799	0.007	0.007	0.000	0.000	0.000	0.000
101	A	115	TRP	0	0.093	0.036	34.565	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	116	PRO	0	0.003	-0.003	34.406	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	117	LEU	0	0.028	0.021	27.666	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	118	LEU	0	0.011	0.017	29.955	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	119	CYS	0	-0.036	-0.013	30.834	0.000	0.000	0.000	0.000	0.000	0.000
106	A	120	ARG	1	0.840	0.911	25.496	0.182	0.182	0.000	0.000	0.000	0.000
107	A	121	LEU	0	0.014	0.010	24.998	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	122	LEU	0	0.010	0.004	26.063	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	123	GLN	0	0.004	-0.005	27.482	0.003	0.003	0.000	0.000	0.000	0.000
110	A	124	GLU	-1	-0.792	-0.882	22.932	-0.201	-0.201	0.000	0.000	0.000	0.000
111	A	125	VAL	0	0.013	0.000	22.777	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	126	VAL	0	0.001	0.018	23.398	0.000	0.000	0.000	0.000	0.000	0.000
113	A	127	LEU	0	0.011	0.010	23.073	0.006	0.006	0.000	0.000	0.000	0.000
114	A	128	GLY	0	-0.002	0.001	19.673	0.001	0.001	0.000	0.000	0.000	0.000
115	A	129	MET	0	-0.036	-0.012	19.774	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	130	CYS	0	-0.075	-0.029	22.082	0.019	0.019	0.000	0.000	0.000	0.000
117	A	131	TYR	0	0.034	0.028	14.051	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	132	LEU	0	0.022	0.017	15.630	0.021	0.021	0.000	0.000	0.000	0.000
119	A	133	HIS	0	-0.073	-0.059	18.809	0.034	0.034	0.000	0.000	0.000	0.000
120	A	134	SER	0	-0.076	-0.046	20.206	0.019	0.019	0.000	0.000	0.000	0.000
121	A	135	LEU	0	-0.049	-0.009	15.420	0.017	0.017	0.000	0.000	0.000	0.000
122	A	136	ASP	-1	-0.904	-0.937	18.376	0.088	0.088	0.000	0.000	0.000	0.000
123	A	137	PRO	0	-0.012	-0.018	17.930	0.025	0.025	0.000	0.000	0.000	0.000
124	A	138	PRO	0	-0.011	-0.008	18.907	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.040	-0.014	14.774	0.009	0.009	0.000	0.000	0.000	0.000
126	A	140	LEU	0	-0.038	-0.002	18.917	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	141	HIS	0	-0.012	-0.007	17.645	0.028	0.028	0.000	0.000	0.000	0.000
128	A	142	ARG	1	0.875	0.913	20.147	0.061	0.061	0.000	0.000	0.000	0.000
129	A	143	ASP	-1	-0.780	-0.847	21.276	-0.176	-0.176	0.000	0.000	0.000	0.000
130	A	144	LEU	0	0.009	0.006	22.097	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	145	LYS	1	0.831	0.908	23.535	0.202	0.202	0.000	0.000	0.000	0.000
132	A	146	PRO	0	0.038	0.015	24.004	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	147	SER	0	0.022	0.000	23.107	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	148	ASN	0	-0.078	-0.023	19.714	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	149	ILE	0	0.013	0.004	19.454	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	150	LEU	0	0.018	0.000	16.240	0.012	0.012	0.000	0.000	0.000	0.000
137	A	151	LEU	0	0.003	0.006	19.977	0.014	0.014	0.000	0.000	0.000	0.000
138	A	152	ASP	-1	-0.771	-0.896	18.044	-0.334	-0.334	0.000	0.000	0.000	0.000
139	A	153	PRO	0	0.006	0.005	18.295	0.029	0.029	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.853	-0.918	21.276	-0.215	-0.215	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.028	0.002	23.144	0.023	0.023	0.000	0.000	0.000	0.000
142	A	156	HIS	1	0.827	0.898	20.575	0.251	0.251	0.000	0.000	0.000	0.000
143	A	157	ALA	0	0.032	0.014	21.198	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	158	LYS	1	0.750	0.887	15.939	0.352	0.352	0.000	0.000	0.000	0.000
145	A	159	LEU	0	-0.009	-0.003	17.607	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	160	ALA	0	-0.001	-0.006	14.850	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	161	ASP	-1	-0.836	-0.911	14.950	-0.319	-0.319	0.000	0.000	0.000	0.000
148	A	162	PHE	0	0.101	0.040	12.922	0.052	0.052	0.000	0.000	0.000	0.000
149	A	163	GLY	0	0.003	0.017	15.467	0.044	0.044	0.000	0.000	0.000	0.000
150	A	164	LEU	0	-0.055	-0.043	16.930	0.040	0.040	0.000	0.000	0.000	0.000
151	A	165	SER	0	-0.013	-0.001	16.558	0.011	0.011	0.000	0.000	0.000	0.000
152	A	166	THR	0	-0.095	-0.041	18.165	0.016	0.016	0.000	0.000	0.000	0.000
153	A	167	PHE	0	0.065	0.029	13.951	0.000	0.000	0.000	0.000	0.000	0.000
154	A	168	GLN	0	-0.005	-0.013	19.991	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	169	GLY	0	0.022	0.005	23.642	0.006	0.006	0.000	0.000	0.000	0.000
156	A	170	GLY	0	-0.063	-0.006	21.679	0.009	0.009	0.000	0.000	0.000	0.000
157	A	186	GLY	0	0.046	0.012	30.525	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	187	THR	0	-0.022	-0.041	25.823	0.006	0.006	0.000	0.000	0.000	0.000
159	A	188	LEU	0	0.010	0.001	28.782	0.004	0.004	0.000	0.000	0.000	0.000
160	A	189	ALA	0	0.010	0.022	32.021	0.006	0.006	0.000	0.000	0.000	0.000
161	A	190	TYR	0	-0.017	-0.050	28.266	0.005	0.005	0.000	0.000	0.000	0.000
162	A	191	LEU	0	-0.036	0.001	28.285	0.001	0.001	0.000	0.000	0.000	0.000
163	A	192	ASP	-1	-0.707	-0.827	30.161	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.030	0.004	32.092	0.004	0.004	0.000	0.000	0.000	0.000
165	A	194	GLU	-1	-0.774	-0.852	34.572	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	195	LEU	0	-0.048	-0.027	28.709	0.004	0.004	0.000	0.000	0.000	0.000
167	A	196	LEU	0	-0.061	-0.016	33.225	0.002	0.002	0.000	0.000	0.000	0.000
168	A	197	PHE	0	-0.011	-0.012	35.420	0.002	0.002	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.917	0.953	36.576	0.017	0.017	0.000	0.000	0.000	0.000
170	A	199	VAL	0	-0.034	0.001	37.499	0.004	0.004	0.000	0.000	0.000	0.000
171	A	200	ASN	0	0.010	0.004	32.406	0.006	0.006	0.000	0.000	0.000	0.000
172	A	201	LEU	0	-0.040	-0.009	32.970	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	202	LYS	1	0.885	0.927	25.041	0.011	0.011	0.000	0.000	0.000	0.000
174	A	203	ALA	0	0.026	0.030	25.614	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	204	SER	0	0.050	0.010	27.111	0.009	0.009	0.000	0.000	0.000	0.000
176	A	205	LYS	1	0.935	0.953	24.411	0.014	0.014	0.000	0.000	0.000	0.000
177	A	206	ALA	0	0.097	0.053	27.143	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	207	SER	0	-0.042	-0.025	27.459	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	208	ASP	-1	-0.739	-0.859	23.389	-0.110	-0.110	0.000	0.000	0.000	0.000
180	A	209	VAL	0	-0.001	0.006	26.388	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	210	TYR	0	0.005	0.008	29.304	0.000	0.000	0.000	0.000	0.000	0.000
182	A	211	SER	0	-0.055	-0.040	26.931	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	212	PHE	0	0.039	-0.002	27.408	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	213	GLY	0	0.039	0.014	28.967	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	214	ILE	0	-0.064	-0.027	31.502	0.001	0.001	0.000	0.000	0.000	0.000
186	A	215	LEU	0	-0.020	0.006	26.061	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	216	VAL	0	0.000	-0.006	30.355	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	217	TRP	0	0.002	-0.026	32.804	0.000	0.000	0.000	0.000	0.000	0.000
189	A	218	ALA	0	0.015	0.008	31.666	0.001	0.001	0.000	0.000	0.000	0.000
190	A	219	VAL	0	-0.023	-0.020	30.109	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	220	LEU	0	-0.065	-0.038	33.166	0.003	0.003	0.000	0.000	0.000	0.000
192	A	221	ALA	0	-0.045	-0.020	36.809	0.004	0.004	0.000	0.000	0.000	0.000
193	A	222	GLY	0	-0.024	-0.011	35.599	0.002	0.002	0.000	0.000	0.000	0.000
194	A	223	ARG	1	0.759	0.833	34.865	0.084	0.084	0.000	0.000	0.000	0.000
195	A	224	GLU	-1	-0.781	-0.885	29.155	-0.150	-0.150	0.000	0.000	0.000	0.000
196	A	225	ALA	0	-0.021	0.003	32.527	0.008	0.008	0.000	0.000	0.000	0.000
197	A	226	GLU	-1	-0.918	-0.951	33.188	-0.102	-0.102	0.000	0.000	0.000	0.000
198	A	227	LEU	0	-0.021	-0.019	34.701	0.007	0.007	0.000	0.000	0.000	0.000
199	A	228	VAL	0	-0.058	-0.038	34.408	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	229	ASP	-1	-0.944	-0.956	35.632	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	242	GLN	0	0.011	0.019	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	243	SER	0	0.011	0.003	42.196	0.000	0.000	0.000	0.000	0.000	0.000
203	A	244	ARG	1	0.822	0.910	37.851	0.053	0.053	0.000	0.000	0.000	0.000
204	A	245	PRO	0	0.028	0.023	36.402	0.003	0.003	0.000	0.000	0.000	0.000
205	A	246	PRO	0	0.013	0.025	39.725	0.003	0.003	0.000	0.000	0.000	0.000
206	A	247	LEU	0	0.066	0.019	41.417	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	248	THR	0	-0.040	-0.026	43.478	0.000	0.000	0.000	0.000	0.000	0.000
208	A	249	GLU	-1	-0.821	-0.871	40.516	-0.079	-0.079	0.000	0.000	0.000	0.000
209	A	250	LEU	0	-0.010	0.007	39.161	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	251	PRO	0	0.053	0.034	41.284	0.005	0.005	0.000	0.000	0.000	0.000
211	A	252	PRO	0	0.004	0.011	44.247	0.001	0.001	0.000	0.000	0.000	0.000
212	A	253	GLY	0	0.021	-0.009	44.837	0.000	0.000	0.000	0.000	0.000	0.000
213	A	254	SER	0	-0.014	-0.003	44.433	0.001	0.001	0.000	0.000	0.000	0.000
214	A	255	PRO	0	0.021	-0.009	45.136	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	256	GLU	-1	-0.920	-0.945	42.452	-0.075	-0.075	0.000	0.000	0.000	0.000
216	A	257	THR	0	-0.048	-0.032	40.509	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	258	PRO	0	-0.017	-0.018	40.108	0.002	0.002	0.000	0.000	0.000	0.000
218	A	259	GLY	0	0.035	0.022	39.774	0.003	0.003	0.000	0.000	0.000	0.000
219	A	260	LEU	0	-0.004	-0.004	39.467	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	261	GLU	-1	-0.834	-0.907	40.504	-0.060	-0.060	0.000	0.000	0.000	0.000
221	A	262	LYS	1	0.935	0.959	38.780	0.056	0.056	0.000	0.000	0.000	0.000
222	A	263	LEU	0	-0.007	0.003	34.121	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	264	LYS	1	0.869	0.924	37.082	0.062	0.062	0.000	0.000	0.000	0.000
224	A	265	GLU	-1	-0.945	-0.969	39.779	-0.048	-0.048	0.000	0.000	0.000	0.000
225	A	266	LEU	0	0.015	-0.001	32.565	0.002	0.002	0.000	0.000	0.000	0.000
226	A	267	MET	0	-0.041	0.011	35.175	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	268	ILE	0	-0.021	-0.017	36.239	0.001	0.001	0.000	0.000	0.000	0.000
228	A	269	HIS	0	-0.042	-0.015	37.301	0.000	0.000	0.000	0.000	0.000	0.000
229	A	270	CYS	0	-0.026	-0.017	32.594	0.002	0.002	0.000	0.000	0.000	0.000
230	A	271	TRP	0	0.048	0.016	34.039	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	272	GLY	0	0.035	0.028	35.759	0.002	0.002	0.000	0.000	0.000	0.000
232	A	273	SER	0	-0.052	-0.059	37.077	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	274	GLN	0	-0.030	-0.011	37.737	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	275	SER	0	-0.016	-0.046	33.863	0.000	0.000	0.000	0.000	0.000	0.000
235	A	276	GLU	-1	-0.856	-0.920	35.131	-0.024	-0.024	0.000	0.000	0.000	0.000
236	A	277	ASN	0	-0.080	-0.049	37.193	0.002	0.002	0.000	0.000	0.000	0.000
237	A	278	ARG	1	0.707	0.836	32.213	0.047	0.047	0.000	0.000	0.000	0.000
238	A	279	PRO	0	0.016	0.023	33.009	0.004	0.004	0.000	0.000	0.000	0.000
239	A	280	SER	0	-0.059	-0.069	29.492	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	281	PHE	0	0.057	-0.011	25.956	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	282	GLN	0	-0.005	-0.007	25.280	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	283	ASP	-1	-0.804	-0.869	29.309	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	284	CYS	0	-0.054	-0.019	29.959	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	285	GLU	-1	-0.811	-0.882	27.866	-0.085	-0.085	0.000	0.000	0.000	0.000
245	A	286	PRO	0	0.034	0.013	30.411	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	287	LYS	1	0.858	0.922	33.851	0.050	0.050	0.000	0.000	0.000	0.000
247	A	288	THR	0	0.018	-0.003	30.059	0.000	0.000	0.000	0.000	0.000	0.000
248	A	289	ASN	0	-0.050	-0.035	30.752	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	290	GLU	-1	-0.840	-0.908	32.626	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	291	VAL	0	0.006	0.004	35.476	0.001	0.001	0.000	0.000	0.000	0.000
251	A	292	TYR	0	0.024	0.013	29.092	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	293	ASN	0	-0.028	-0.042	33.349	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	294	LEU	0	-0.042	-0.002	35.691	0.003	0.003	0.000	0.000	0.000	0.000
254	A	295	VAL	0	-0.036	-0.023	34.615	0.001	0.001	0.000	0.000	0.000	0.000
255	A	296	LYS	1	0.904	0.954	32.429	0.077	0.077	0.000	0.000	0.000	0.000
256	A	297	ASP	-1	-0.836	-0.891	33.650	-0.084	-0.084	0.000	0.000	0.000	0.000
257	A	298	LYS	1	0.823	0.889	35.989	0.080	0.080	0.000	0.000	0.000	0.000
258	A	299	VAL	0	-0.002	-0.004	30.501	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	300	ASP	-1	-0.881	-0.941	29.483	-0.145	-0.145	0.000	0.000	0.000	0.000
260	A	301	ALA	0	-0.021	-0.005	31.812	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	302	ALA	0	0.043	0.019	33.183	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	303	VAL	0	-0.014	-0.010	27.481	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	304	SER	0	-0.003	-0.005	30.257	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	305	GLU	-1	-0.930	-0.966	32.177	-0.116	-0.116	0.000	0.000	0.000	0.000
265	A	306	VAL	0	0.021	0.001	29.373	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	307	LYS	1	0.856	0.906	24.979	0.211	0.211	0.000	0.000	0.000	0.000
267	A	308	HIS	0	-0.019	0.014	29.618	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	309	TYR	0	-0.027	-0.028	31.734	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	310	LEU	0	-0.013	-0.013	26.439	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	311	SER	0	-0.070	-0.025	28.720	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	312	GLN	0	-0.103	-0.041	30.103	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:PRO)