FMO DATABASE

FMODB ID: Z65VN

Calculation Name: 1TT7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TT7

Chain ID: A

ChEMBL ID:

UniProt ID: O07615

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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4617297.206165
FMO2-HF: Nuclear repulsion	4496965.855672
FMO2-HF: Total energy	-120331.350492
FMO2-MP2: Total energy	-120687.048268

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.
-4.621	-1.945	1.817	-1.897	-2.596	-0.014

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 : -0.013 / q_NPA : -0.016

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	LEU	0	0.002	0.015	3.859	-1.468	-0.302	-0.015	-0.532	-0.619	0.001
4	A	5	PHE	0	-0.013	0.003	6.103	0.908	0.908	0.000	0.000	0.000	0.000
5	A	6	GLN	0	0.024	0.017	8.808	-0.345	-0.345	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.020	-0.004	12.576	0.078	0.078	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.026	0.001	14.386	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.003	-0.015	16.184	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.007	-0.001	18.769	0.007	0.007	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.781	-0.876	20.764	-0.081	-0.081	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.827	0.894	23.528	0.078	0.078	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.041	0.029	26.152	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.039	-0.043	27.863	0.009	0.009	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.830	-0.892	30.479	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.863	-0.921	31.019	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.078	-0.042	26.664	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.056	-0.028	25.565	0.012	0.012	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.054	-0.017	23.023	0.015	0.015	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.068	-0.033	21.563	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.022	0.016	17.865	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.783	0.866	15.506	0.019	0.019	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.005	-0.003	10.936	0.048	0.048	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.040	-0.010	9.683	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.033	0.006	6.256	-0.136	-0.136	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.044	-0.052	2.558	-3.244	-1.811	1.833	-1.358	-1.908	-0.015
26	A	27	GLU	-1	-0.924	-0.955	4.790	-2.318	-2.241	-0.001	-0.007	-0.069	0.000
27	A	28	ASP	-1	-0.847	-0.926	6.001	-0.653	-0.653	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.029	-0.001	7.171	0.225	0.225	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.011	0.008	10.204	-0.168	-0.168	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.881	0.923	7.714	1.670	1.670	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.851	-0.877	11.017	-0.271	-0.271	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.019	-0.016	12.366	0.067	0.067	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.030	-0.012	11.480	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.018	0.017	5.276	0.059	0.059	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.028	0.012	9.646	0.178	0.178	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.859	0.921	8.816	-1.967	-1.967	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.041	-0.010	10.622	-0.127	-0.127	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.053	-0.038	13.516	0.104	0.104	0.000	0.000	0.000	0.000
39	A	40	TYR	0	0.025	-0.002	16.045	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.042	0.003	18.322	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.008	-0.003	20.302	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.018	0.014	23.363	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.037	-0.020	25.485	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.038	-0.008	28.541	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.929	0.982	26.568	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.723	-0.874	24.043	0.117	0.117	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.027	0.012	26.646	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.095	-0.046	29.412	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.050	0.024	25.059	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.033	0.020	25.872	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.900	0.947	26.555	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.114	0.069	30.176	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.019	-0.012	32.393	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.008	-0.015	31.537	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.044	-0.028	30.434	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.047	-0.016	26.788	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.037	0.035	24.204	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.826	0.907	26.450	0.041	0.041	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.930	-0.955	23.476	-0.172	-0.172	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.026	-0.043	23.351	0.007	0.007	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.041	-0.028	19.393	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.025	0.057	18.320	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.002	0.002	12.990	0.026	0.026	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.002	0.005	17.409	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.068	0.000	18.793	0.034	0.034	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.069	-0.022	21.040	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.751	-0.812	21.238	0.169	0.169	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.046	0.024	16.497	0.021	0.021	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.019	0.022	18.465	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.027	0.009	14.987	0.053	0.053	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.021	0.022	13.139	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.006	0.000	12.037	0.174	0.174	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.045	-0.024	5.718	0.089	0.089	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.028	0.007	6.583	0.156	0.156	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.005	-0.002	8.590	-0.110	-0.110	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.052	-0.021	11.006	-0.180	-0.180	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.794	-0.875	12.377	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.008	-0.011	15.818	0.052	0.052	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.676	0.784	18.040	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.012	0.008	15.963	0.014	0.014	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.013	-0.012	14.887	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.952	-0.985	9.580	0.734	0.734	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.028	-0.013	13.025	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.851	-0.919	14.605	0.338	0.338	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.924	-0.972	16.349	0.534	0.534	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.051	-0.019	16.384	-0.072	-0.072	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.011	-0.012	18.656	0.041	0.041	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.015	0.010	17.549	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.027	-0.047	19.512	0.018	0.018	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.093	-0.036	22.550	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.034	-0.014	23.017	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.914	-0.961	22.108	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.039	0.029	17.673	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.027	-0.019	20.037	0.015	0.015	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.128	-0.066	21.609	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.029	-0.028	23.008	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.813	0.886	14.407	0.096	0.096	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.817	-0.916	14.801	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.036	-0.024	16.744	0.014	0.014	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.008	0.001	15.719	0.031	0.031	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.049	-0.003	16.687	0.055	0.055	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.020	-0.025	12.363	-0.087	-0.087	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.854	-0.901	9.877	1.445	1.445	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.016	-0.022	6.036	0.170	0.170	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.054	0.044	9.598	-0.211	-0.211	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.012	-0.017	10.022	0.161	0.161	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.018	0.014	11.886	-0.097	-0.097	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.065	0.039	15.450	0.028	0.028	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.065	0.027	17.517	0.037	0.037	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.863	-0.906	18.706	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.059	-0.038	19.938	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.042	0.002	16.358	0.021	0.021	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.011	-0.013	20.948	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.021	-0.001	21.725	0.031	0.031	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.041	-0.013	21.714	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.002	0.006	23.576	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.008	0.000	26.077	0.009	0.009	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.075	-0.035	28.245	0.016	0.016	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.027	-0.013	27.207	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.027	-0.012	24.299	0.023	0.023	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.052	0.012	17.927	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.871	0.935	22.011	-0.313	-0.313	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.782	-0.856	24.075	0.229	0.229	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.046	0.027	23.318	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.014	0.001	20.989	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.038	0.001	24.395	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	128	TYR	0	-0.034	-0.032	27.958	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.032	0.018	25.239	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.007	-0.042	25.347	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.056	-0.021	27.671	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.065	0.008	29.981	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.017	0.005	28.849	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.004	-0.004	30.891	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.005	0.030	33.400	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.059	0.019	33.430	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.028	-0.009	33.462	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.032	-0.036	35.856	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.009	0.011	38.753	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	HIS	0	0.033	0.023	37.499	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.828	0.900	38.727	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.017	0.004	41.286	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.735	-0.822	42.833	0.072	0.072	0.000	0.000	0.000	0.000
143	A	144	GLN	0	-0.026	-0.003	40.099	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.030	-0.012	44.920	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.003	0.018	47.564	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.066	-0.022	46.874	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.017	-0.049	48.007	0.003	0.003	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.007	0.011	47.995	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.813	-0.886	50.572	0.051	0.051	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.821	0.921	52.280	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.004	0.008	53.998	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.002	-0.013	51.686	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.063	-0.029	46.454	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.013	0.013	47.122	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.001	-0.001	41.665	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.001	-0.021	43.583	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.031	-0.012	41.279	0.003	0.003	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.009	-0.005	40.023	0.005	0.005	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.024	-0.029	39.888	0.004	0.004	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.033	0.026	36.211	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	GLY	0	-0.005	-0.012	33.037	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.019	-0.003	33.684	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.065	0.028	35.459	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.038	0.017	37.715	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.006	-0.004	31.815	0.003	0.003	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.001	0.002	36.243	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.012	-0.005	38.982	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.007	-0.021	37.939	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	MET	0	-0.062	-0.012	33.623	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.022	-0.014	39.371	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.012	0.009	42.707	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.758	0.871	38.879	-0.128	-0.128	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.791	0.877	41.965	-0.081	-0.081	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.008	0.011	43.593	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.097	-0.070	44.656	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.781	-0.831	47.951	0.063	0.063	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.038	-0.023	44.786	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.028	0.019	48.174	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.016	0.005	45.182	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.040	-0.020	45.876	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.023	-0.025	43.688	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.030	-0.020	45.168	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.007	0.010	43.271	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.922	0.941	46.866	-0.052	-0.052	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.796	-0.882	47.016	0.063	0.063	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.026	0.010	43.116	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.003	-0.002	44.631	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.817	-0.895	46.900	0.077	0.077	0.000	0.000	0.000	0.000
189	A	190	TYR	0	-0.037	-0.041	36.772	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.011	0.000	42.063	0.003	0.003	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.874	0.930	43.937	-0.071	-0.071	0.000	0.000	0.000	0.000
192	A	193	GLN	0	-0.023	-0.004	42.340	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.031	-0.003	37.733	0.005	0.005	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.023	0.013	41.396	0.003	0.003	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.044	-0.017	44.449	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.025	-0.036	46.693	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.938	-0.970	50.038	0.050	0.050	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.049	-0.032	47.744	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.035	-0.003	49.737	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.009	-0.037	49.623	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	ARG	1	1.000	0.999	43.742	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.846	-0.931	50.312	0.041	0.041	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.815	-0.872	53.616	0.042	0.042	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.051	-0.025	49.883	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	TYR	0	-0.055	-0.058	51.662	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.849	-0.888	53.643	0.031	0.031	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.013	0.002	55.170	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.028	-0.031	56.782	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.000	0.019	54.154	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.871	0.920	58.237	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.003	0.007	59.015	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.012	-0.002	59.508	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.036	-0.026	58.557	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.919	0.947	60.700	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	216	GLN	0	0.008	0.003	58.399	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.014	-0.009	55.665	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.079	0.039	51.620	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLN	0	0.020	-0.006	51.256	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.035	-0.003	48.879	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.039	-0.010	46.642	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.026	0.020	39.870	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.778	-0.901	42.229	0.050	0.050	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.008	0.004	38.033	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.104	-0.061	39.790	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.059	0.037	42.070	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.029	0.028	43.887	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.967	0.949	46.920	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.044	0.026	46.384	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.080	0.050	45.424	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.014	-0.005	48.848	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.072	-0.049	52.287	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.047	0.032	47.810	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.023	0.009	49.961	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.082	-0.029	52.849	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.868	0.940	54.576	-0.037	-0.037	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.037	0.017	50.658	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	GLN	0	-0.035	-0.044	54.409	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.014	-0.025	55.560	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	GLY	0	-0.027	-0.003	55.069	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.052	0.042	52.015	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.051	-0.042	47.248	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.011	-0.004	45.782	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.038	0.023	40.811	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.013	-0.009	41.390	0.003	0.003	0.000	0.000	0.000	0.000
245	A	246	SER	0	0.013	-0.003	36.751	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.009	-0.003	36.497	0.005	0.005	0.000	0.000	0.000	0.000
247	A	248	LEU	0	0.025	0.011	38.205	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.000	0.009	38.218	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	250	GLY	0	-0.025	-0.029	40.489	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	GLY	0	-0.039	-0.007	43.278	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.046	0.025	43.416	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.927	-0.964	44.354	0.013	0.013	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.011	-0.008	46.773	0.002	0.002	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.048	-0.021	49.642	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.021	0.007	51.592	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.019	-0.018	53.587	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.041	0.029	55.304	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	TYR	0	0.016	-0.002	57.047	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.014	0.011	55.248	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.018	0.013	50.599	0.001	0.001	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.026	-0.015	55.996	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.039	-0.025	59.568	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.851	0.934	57.536	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.055	0.041	56.590	0.002	0.002	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.052	-0.009	52.524	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.006	-0.006	48.701	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.026	-0.008	46.291	0.003	0.003	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.031	-0.012	42.944	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	GLY	0	-0.006	0.008	41.087	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	ILE	0	-0.048	-0.025	35.755	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.791	-0.893	32.477	0.042	0.042	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.008	-0.016	29.877	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.011	-0.010	27.353	0.010	0.010	0.000	0.000	0.000	0.000
274	A	275	TYR	0	0.080	-0.003	26.832	0.007	0.007	0.000	0.000	0.000	0.000
275	A	276	CYS	0	-0.048	0.006	29.906	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	277	PRO	0	0.020	0.008	29.662	0.004	0.004	0.000	0.000	0.000	0.000
277	A	278	MET	0	0.059	0.038	24.272	0.010	0.010	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.923	-0.961	28.900	0.069	0.069	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.024	0.005	32.023	0.008	0.008	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.816	0.901	26.154	-0.088	-0.088	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.077	0.025	28.488	0.013	0.013	0.000	0.000	0.000	0.000
282	A	283	ALA	0	-0.020	-0.004	29.733	0.008	0.008	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.039	-0.027	32.440	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	TRP	0	0.032	-0.003	25.988	0.010	0.010	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.772	-0.879	29.840	0.186	0.186	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.707	0.839	32.277	-0.090	-0.090	0.000	0.000	0.000	0.000
287	A	288	MET	0	-0.071	-0.009	29.361	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	289	SER	0	-0.031	-0.006	30.909	0.008	0.008	0.000	0.000	0.000	0.000
289	A	290	SER	0	0.008	-0.028	32.441	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	ASP	-1	-0.820	-0.883	36.195	0.097	0.097	0.000	0.000	0.000	0.000
291	A	292	LEU	0	0.006	0.003	36.374	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.834	0.921	31.508	-0.198	-0.198	0.000	0.000	0.000	0.000
293	A	294	PRO	0	-0.007	0.013	34.877	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.844	-0.925	36.289	0.139	0.139	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.032	-0.021	37.433	0.010	0.010	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.020	-0.008	31.346	0.006	0.006	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.025	0.009	31.076	0.001	0.001	0.000	0.000	0.000	0.000
298	A	299	THR	0	-0.009	-0.006	33.225	0.002	0.002	0.000	0.000	0.000	0.000
299	A	300	ILE	0	-0.022	0.010	32.561	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.053	-0.032	29.342	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.875	-0.922	32.071	0.137	0.137	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.895	0.916	28.246	-0.198	-0.198	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.808	-0.885	24.212	0.348	0.348	0.000	0.000	0.000	0.000
304	A	305	VAL	0	-0.066	-0.031	23.628	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	306	SER	0	0.008	-0.020	20.860	0.027	0.027	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.021	0.015	15.750	-0.038	-0.038	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.830	-0.952	18.181	0.342	0.342	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.782	-0.851	21.316	0.213	0.213	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.007	-0.001	21.343	-0.024	-0.024	0.000	0.000	0.000	0.000
310	A	311	PRO	0	-0.019	-0.012	22.133	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	312	GLY	0	-0.043	-0.016	24.967	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.102	0.048	26.374	-0.013	-0.013	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.018	-0.015	23.330	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.847	0.927	27.890	-0.090	-0.090	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.812	-0.880	31.073	0.105	0.105	0.000	0.000	0.000	0.000
316	A	317	ILE	0	0.017	0.015	29.690	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.040	-0.026	32.449	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.086	-0.047	34.899	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	320	ASN	0	-0.082	-0.049	37.074	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.851	0.927	34.895	-0.083	-0.083	0.000	0.000	0.000	0.000
321	A	322	ILE	0	-0.013	0.007	30.407	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	GLN	0	0.008	0.011	34.698	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.031	0.024	34.613	0.004	0.004	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.789	0.893	25.612	-0.194	-0.194	0.000	0.000	0.000	0.000
325	A	326	VAL	0	0.000	0.006	26.672	0.000	0.000	0.000	0.000	0.000	0.000
326	A	327	ILE	0	-0.019	-0.004	23.094	0.003	0.003	0.000	0.000	0.000	0.000
327	A	328	VAL	0	0.000	-0.003	19.311	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	329	LYS	1	0.852	0.913	19.533	-0.395	-0.395	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.027	-0.002	14.075	-0.010	-0.010	0.000	0.000	0.000	0.000

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