FMO DATABASE

FMODB ID: 6642Z

Calculation Name: 3PWZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PWZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q88IJ7

Base Structure: X-ray

Registration Date: 2023-03-14

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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3557714.841768
FMO2-HF: Nuclear repulsion	3455711.255188
FMO2-HF: Total energy	-102003.58658
FMO2-MP2: Total energy	-102307.323128

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-12.989	-4.904	4.821	-5.607	-7.298	-0.024

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.027

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	4	ARG	1	0.848	0.893	3.482	-1.909	0.422	0.011	-1.391	-0.951	0.006
4	A	5	TYR	0	0.025	0.019	5.904	1.002	1.002	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.021	0.011	8.881	-0.192	-0.192	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.052	0.001	11.764	0.130	0.130	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.005	0.003	15.321	-0.031	-0.031	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.011	0.003	18.081	0.039	0.039	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.896	0.995	21.641	0.180	0.180	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.016	-0.003	24.300	0.019	0.019	0.000	0.000	0.000	0.000
11	A	12	ILE	0	0.015	-0.006	18.224	0.008	0.008	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.002	-0.009	19.765	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	14	HIS	0	0.008	0.014	20.629	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.010	-0.003	16.959	0.027	0.027	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.986	0.982	18.639	0.203	0.203	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.016	0.008	15.489	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	PRO	0	0.026	0.006	12.002	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.012	0.010	12.328	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.011	0.009	14.423	0.018	0.018	0.000	0.000	0.000	0.000
20	A	21	HIS	0	0.023	0.001	10.567	0.028	0.028	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.022	0.018	9.685	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.019	-0.013	10.764	0.072	0.072	0.000	0.000	0.000	0.000
23	A	24	PHE	0	0.022	0.003	12.347	0.055	0.055	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.008	0.007	7.559	0.093	0.093	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.041	-0.016	9.680	0.148	0.148	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.010	0.000	11.345	0.072	0.072	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.057	-0.034	11.438	0.048	0.048	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.069	-0.031	9.810	0.087	0.087	0.000	0.000	0.000	0.000
29	A	30	GLN	0	0.011	0.018	6.835	0.379	0.379	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.001	-0.004	2.158	-2.915	0.069	1.593	-1.771	-2.806	-0.003
31	A	32	LEU	0	-0.042	-0.014	2.206	-4.525	-2.460	2.903	-2.574	-2.394	-0.025
32	A	33	GLU	-1	-0.928	-0.953	2.476	-2.545	-1.823	0.315	0.134	-1.170	-0.002
33	A	34	TYR	0	-0.009	-0.036	4.728	0.253	0.236	-0.001	-0.005	0.023	0.000
34	A	35	GLY	0	0.030	0.013	8.371	0.168	0.168	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.037	-0.037	10.473	0.115	0.115	0.000	0.000	0.000	0.000
36	A	37	ILE	0	0.014	0.010	13.267	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.874	-0.959	16.390	-0.219	-0.219	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.003	-0.006	20.109	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.008	-0.028	21.798	0.029	0.029	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.031	-0.045	24.847	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.894	-0.929	28.040	-0.147	-0.147	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.875	-0.932	23.831	-0.242	-0.242	0.000	0.000	0.000	0.000
43	A	44	PHE	0	0.020	0.017	20.813	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.746	-0.857	21.792	-0.207	-0.207	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.011	0.002	21.895	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.030	0.020	18.720	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.029	-0.009	17.501	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.025	-0.024	17.121	-0.029	-0.029	0.000	0.000	0.000	0.000
49	A	50	GLN	0	0.002	0.017	15.822	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	51	PHE	0	0.033	0.025	9.190	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.904	0.962	12.481	0.106	0.106	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.095	-0.058	13.379	0.008	0.008	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.818	-0.873	10.802	-1.032	-1.032	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.014	-0.009	9.109	-0.205	-0.205	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.038	-0.005	8.542	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.867	0.904	6.449	-0.391	-0.391	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.010	0.003	10.340	0.167	0.167	0.000	0.000	0.000	0.000
58	A	59	MET	0	-0.025	-0.006	11.672	-0.150	-0.150	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.027	0.026	14.211	0.046	0.046	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.010	0.000	16.662	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.006	-0.014	19.925	0.026	0.026	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.022	0.017	22.334	0.006	0.006	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.024	0.002	24.723	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.043	0.006	22.900	0.013	0.013	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.869	0.934	23.142	0.160	0.160	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.016	0.013	25.453	0.005	0.005	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.832	0.866	26.641	0.170	0.170	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.019	-0.002	22.275	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.040	-0.021	24.013	0.010	0.010	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.937	-0.988	26.382	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.005	0.004	22.053	0.006	0.006	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.011	0.014	23.381	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.793	-0.888	23.308	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.840	0.911	24.138	0.041	0.041	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.874	0.944	24.475	0.073	0.073	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.024	-0.006	24.824	0.009	0.009	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.859	-0.943	26.797	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.890	0.929	24.467	0.034	0.034	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.010	0.000	25.765	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.051	-0.041	27.843	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.030	0.039	31.114	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.003	-0.016	29.325	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.718	0.832	30.788	0.050	0.050	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.018	-0.019	27.492	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.016	0.017	22.809	0.012	0.012	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.030	-0.022	21.542	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.026	0.019	17.463	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.013	-0.001	16.891	0.036	0.036	0.000	0.000	0.000	0.000
89	A	90	LYS	1	0.888	0.953	13.573	-0.194	-0.194	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.006	-0.012	13.071	0.027	0.027	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.831	-0.910	14.170	0.125	0.125	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.908	-0.915	16.296	0.124	0.124	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.074	-0.003	18.225	0.007	0.007	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.739	0.871	19.305	-0.049	-0.049	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.011	0.003	18.914	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.034	-0.006	19.376	0.009	0.009	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.035	0.005	19.801	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.752	-0.841	20.543	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.086	-0.056	22.503	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.068	0.014	18.320	0.014	0.014	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.797	-0.880	23.263	-0.134	-0.134	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.017	0.012	25.310	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.024	0.016	24.013	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	GLY	0	0.032	0.011	24.443	0.006	0.006	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.032	-0.023	25.098	0.004	0.004	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.001	0.002	28.484	0.003	0.003	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.822	0.903	23.948	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.778	-0.862	27.062	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.019	-0.017	28.500	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.848	-0.922	31.774	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.899	-0.929	27.933	0.018	0.018	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.109	-0.065	25.502	0.010	0.010	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.066	-0.025	29.854	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.031	0.027	33.245	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.835	-0.874	35.104	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.011	-0.002	35.949	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.016	-0.016	35.304	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	ARG	1	0.957	0.989	38.523	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.107	-0.080	40.578	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.831	0.921	40.007	0.013	0.013	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.775	0.853	43.383	0.014	0.014	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.012	0.002	38.368	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.010	0.011	41.591	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.018	-0.010	36.397	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.008	0.002	38.952	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.034	0.010	38.069	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.011	-0.012	38.199	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.010	-0.005	35.160	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.014	-0.004	31.357	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.027	0.016	30.085	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.050	0.022	31.109	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.844	0.929	32.660	0.079	0.079	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.005	0.004	29.579	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.018	0.005	30.197	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.010	0.003	31.929	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.035	0.021	32.107	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.017	0.008	29.529	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	PHE	0	0.062	0.017	31.760	0.004	0.004	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.025	-0.017	35.064	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.082	-0.042	33.686	0.006	0.006	0.000	0.000	0.000	0.000
141	A	142	ALA	0	0.012	0.025	34.814	0.004	0.004	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.037	-0.015	36.591	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.021	0.034	38.875	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.022	-0.012	41.679	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.861	-0.915	44.482	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.000	0.016	37.968	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.016	0.006	42.377	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.009	0.007	39.858	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.050	0.031	42.434	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.044	-0.053	41.747	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.938	0.952	43.979	0.045	0.045	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.837	-0.903	43.416	-0.049	-0.049	0.000	0.000	0.000	0.000
153	A	154	MET	0	0.035	0.005	44.679	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.024	0.028	46.637	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.879	0.929	39.041	0.060	0.060	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.019	0.006	42.338	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.018	-0.011	43.438	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.013	-0.004	42.511	0.002	0.002	0.000	0.000	0.000	0.000
159	A	160	LEU	0	0.014	-0.002	37.480	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.925	0.959	41.135	0.026	0.026	0.000	0.000	0.000	0.000
161	A	162	ASN	0	0.004	-0.005	43.713	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.822	-0.865	38.632	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.060	-0.032	37.192	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.953	-0.958	41.111	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	166	HIS	0	0.052	0.032	40.263	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.007	-0.011	43.675	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.854	0.922	42.901	0.006	0.006	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.031	0.003	40.743	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.791	0.868	43.990	0.022	0.022	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.036	-0.009	44.067	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.004	-0.015	46.342	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.970	0.977	47.143	0.029	0.029	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.013	0.003	42.468	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.805	-0.908	48.908	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.024	-0.004	51.789	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.052	-0.020	46.612	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.939	-0.970	51.101	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.019	0.011	54.272	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.040	0.003	50.486	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.030	0.002	49.612	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	PHE	0	-0.027	-0.036	44.420	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	ASP	-1	-0.769	-0.839	43.424	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	184	ILE	0	-0.002	0.004	37.549	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.019	0.013	40.351	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	VAL	0	0.012	0.000	34.310	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.038	0.013	36.832	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.003	-0.001	34.009	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.075	-0.048	34.967	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.032	0.000	34.704	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.023	0.021	35.701	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.032	-0.017	35.520	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.080	-0.048	31.411	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.091	-0.070	34.936	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.026	-0.001	37.858	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.823	-0.876	39.749	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.028	-0.035	41.352	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.022	0.002	41.201	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.035	-0.019	43.809	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.005	-0.021	43.496	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.030	0.020	47.836	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ALA	0	-0.002	-0.004	48.851	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.839	-0.922	49.309	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	204	VAL	0	-0.038	-0.007	46.347	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.083	-0.054	43.007	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.037	0.031	46.804	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.853	-0.905	48.767	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	208	ALA	0	-0.070	-0.012	43.195	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.018	0.001	42.127	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.053	-0.023	35.294	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.009	0.017	39.261	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	TYR	0	-0.030	-0.057	29.167	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.785	-0.852	33.610	-0.071	-0.071	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.040	-0.002	30.307	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.058	-0.015	29.683	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	216	TYR	0	-0.056	-0.051	24.257	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.013	0.007	28.962	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.809	0.902	30.047	0.102	0.102	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.020	0.023	33.252	0.004	0.004	0.000	0.000	0.000	0.000
219	A	220	LEU	0	-0.019	-0.018	35.841	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.010	-0.009	35.760	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	PRO	0	0.040	0.003	38.774	0.004	0.004	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.029	0.014	38.029	0.003	0.003	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.021	0.012	35.783	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	ARG	1	0.890	0.951	40.464	0.048	0.048	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.018	0.011	43.494	0.003	0.003	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.014	-0.005	42.273	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.837	0.898	42.739	0.038	0.038	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-1.006	-0.990	45.233	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	230	GLN	0	-0.049	-0.034	47.825	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.044	0.032	47.938	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.067	-0.032	46.306	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.003	0.032	41.885	0.001	0.001	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.834	0.881	35.991	0.021	0.021	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.001	-0.010	37.983	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.005	0.003	32.610	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	ASP	-1	-0.802	-0.913	29.894	-0.088	-0.088	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.065	0.031	28.772	0.003	0.003	0.000	0.000	0.000	0.000
238	A	239	VAL	0	-0.064	-0.031	24.644	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.067	0.021	24.376	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.017	0.010	24.585	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	LEU	0	-0.062	-0.024	21.144	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.026	0.005	19.260	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.735	-0.841	19.743	-0.042	-0.042	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.074	-0.047	19.191	0.003	0.003	0.000	0.000	0.000	0.000
245	A	246	ALA	0	-0.051	-0.009	16.285	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	ALA	0	0.027	0.007	16.228	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.908	-0.949	17.226	0.018	0.018	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.042	-0.019	15.556	0.021	0.021	0.000	0.000	0.000	0.000
249	A	250	PHE	0	-0.007	-0.009	9.849	0.022	0.022	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.008	0.001	13.079	0.069	0.069	0.000	0.000	0.000	0.000
251	A	252	TRP	0	-0.029	-0.017	15.235	0.049	0.049	0.000	0.000	0.000	0.000
252	A	253	TRP	0	-0.090	-0.066	10.938	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.797	0.878	5.202	-1.550	-1.550	0.000	0.000	0.000	0.000
254	A	255	GLY	0	-0.004	0.020	11.100	0.099	0.099	0.000	0.000	0.000	0.000
255	A	256	VAL	0	-0.031	-0.025	11.989	0.010	0.010	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.973	0.978	14.567	-0.106	-0.106	0.000	0.000	0.000	0.000
257	A	258	PRO	0	-0.022	0.020	14.731	0.019	0.019	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.798	-0.897	16.665	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.012	-0.037	18.799	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.873	0.927	21.014	-0.030	-0.030	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.001	0.006	20.655	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.033	0.008	17.294	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.039	0.014	20.455	-0.013	-0.013	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.011	0.006	23.639	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	266	GLN	0	-0.053	-0.022	19.739	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	LEU	0	-0.017	0.001	19.632	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	268	THR	0	-0.004	-0.002	23.769	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	269	ILE	0	-0.024	-0.007	27.316	0.000	0.000	0.000	0.000	0.000	0.000
269	A	270	PRO	0	-0.033	-0.019	30.007	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.016	0.019	33.241	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	GLU	-1	-0.880	-0.922	35.772	-0.036	-0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)