FMO DATABASE

FMODB ID: 2J3NR

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	OptH
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	-4600988.558199
FMO2-HF: Nuclear repulsion	4480659.806549
FMO2-HF: Total energy	-120328.75165
FMO2-MP2: Total energy	-120684.333737

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.
-4.734	-1.498	0.819	-1.831	-2.224	-0.01

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 : -0.019 / q_NPA : -0.018

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	0.008	-0.002	3.818	-1.664	-0.236	-0.023	-0.706	-0.699	0.001
4	A	5	PHE	0	0.020	0.028	6.069	0.858	0.858	0.000	0.000	0.000	0.000
5	A	6	GLN	0	0.008	-0.002	8.929	-0.330	-0.330	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.026	0.001	12.483	0.064	0.064	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.020	0.001	14.270	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	9	GLN	0	0.001	-0.002	16.880	0.000	0.000	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.039	0.013	18.796	0.010	0.010	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.876	-0.958	21.068	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.931	0.977	23.564	0.075	0.075	0.000	0.000	0.000	0.000
12	A	13	ASN	0	0.003	-0.002	26.339	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.015	-0.023	28.059	0.009	0.009	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.942	-0.969	30.815	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.935	-0.963	30.785	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.086	-0.037	26.450	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.032	-0.010	25.302	0.006	0.006	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.049	-0.016	22.865	0.016	0.016	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.060	-0.028	21.202	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.018	0.008	17.827	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.918	0.968	16.165	0.063	0.063	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.028	-0.010	11.045	0.019	0.019	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.026	-0.005	9.698	-0.116	-0.116	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.025	0.017	6.174	-0.068	-0.068	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.001	-0.025	2.670	-2.920	-1.159	0.843	-1.123	-1.481	-0.011
26	A	27	GLU	-1	-1.011	-0.998	5.084	-2.216	-2.169	-0.001	-0.002	-0.044	0.000
27	A	28	ASP	-1	-0.891	-0.960	6.398	-0.686	-0.686	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.045	-0.002	7.324	0.230	0.230	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.005	0.010	10.438	-0.172	-0.172	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.953	0.964	8.308	1.442	1.442	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.891	-0.936	11.505	-0.283	-0.283	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.013	-0.014	13.007	0.065	0.065	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.027	-0.012	12.103	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.028	0.021	5.367	0.044	0.044	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.035	0.018	9.669	0.192	0.192	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.957	0.985	8.899	-1.848	-1.848	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.042	-0.012	10.682	-0.103	-0.103	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.049	-0.030	13.815	0.061	0.061	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.005	-0.022	16.362	-0.072	-0.072	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.051	0.020	18.653	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.006	-0.022	20.564	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.005	0.032	23.947	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.085	-0.054	25.632	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.027	-0.012	28.412	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.939	0.976	27.535	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.735	-0.872	24.104	0.113	0.113	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.016	0.009	26.510	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.091	-0.052	29.258	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.040	0.028	25.179	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.022	0.018	26.001	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.910	0.949	26.609	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.077	0.043	30.193	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.013	-0.009	32.353	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.018	-0.017	31.840	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.071	-0.021	31.010	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.036	-0.030	26.585	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.060	0.041	24.097	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.901	0.954	26.687	0.052	0.052	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.944	-0.971	23.995	-0.178	-0.178	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.005	-0.029	23.923	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.023	-0.009	19.831	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.034	0.048	18.054	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	64	ILE	0	-0.010	0.002	13.221	0.024	0.024	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.034	0.029	17.512	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.016	-0.028	18.631	0.032	0.032	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.030	0.014	20.386	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.789	-0.882	21.565	0.161	0.161	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.051	0.009	16.788	0.020	0.020	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.027	0.030	17.994	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.024	0.019	15.187	0.055	0.055	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.021	0.028	13.404	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.006	0.010	12.077	0.151	0.151	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.051	-0.030	5.830	0.121	0.121	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.033	0.008	6.598	0.114	0.114	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.005	-0.013	8.602	-0.137	-0.137	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.001	0.000	11.228	-0.115	-0.115	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.848	-0.910	12.577	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.006	0.000	16.008	0.051	0.051	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.729	0.846	18.169	0.011	0.011	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.029	0.003	16.164	0.015	0.015	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.001	-0.002	15.225	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.983	-1.000	10.460	0.865	0.865	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.034	-0.016	13.471	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.856	-0.917	15.049	0.308	0.308	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.950	-0.987	16.764	0.497	0.497	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.019	-0.006	16.499	-0.068	-0.068	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.011	-0.014	18.676	0.039	0.039	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.007	-0.001	17.464	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.005	-0.016	19.544	0.013	0.013	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.110	-0.030	22.673	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	92	TYR	0	0.004	-0.005	22.994	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.899	-0.946	21.918	-0.086	-0.086	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.016	0.013	17.396	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.031	-0.018	19.848	0.015	0.015	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.120	-0.062	21.378	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.035	-0.034	23.012	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.877	0.956	14.682	0.112	0.112	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.853	-0.937	14.643	-0.139	-0.139	0.000	0.000	0.000	0.000
99	A	100	GLY	0	-0.047	-0.037	16.443	0.022	0.022	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.033	0.014	15.529	0.020	0.020	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.039	-0.003	16.546	0.061	0.061	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.026	-0.019	12.589	-0.075	-0.075	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.907	-0.936	10.084	1.136	1.136	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.039	-0.031	5.986	0.225	0.225	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.047	0.024	9.241	-0.201	-0.201	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.027	-0.008	10.113	0.108	0.108	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.016	-0.002	11.819	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.054	0.030	15.450	0.036	0.036	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.048	0.014	17.643	0.036	0.036	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.896	-0.939	18.956	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	TRP	0	-0.076	-0.049	19.788	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.045	0.000	16.588	0.020	0.020	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.004	-0.006	20.899	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.015	-0.005	22.072	0.029	0.029	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.052	-0.015	21.864	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	117	PRO	0	0.038	0.023	23.798	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.059	0.028	26.757	0.017	0.017	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.116	-0.063	28.385	0.013	0.013	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.024	-0.016	27.118	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	121	SER	0	0.045	0.036	24.786	0.022	0.022	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.059	0.009	18.230	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.908	0.971	22.113	-0.291	-0.291	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.866	-0.955	24.131	0.209	0.209	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.050	0.034	23.383	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.028	-0.003	21.058	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.045	-0.003	24.462	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	128	TYR	0	0.009	-0.004	28.021	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.007	0.016	25.361	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.039	-0.012	25.650	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.046	-0.002	27.958	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.044	0.004	30.109	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.030	0.019	28.976	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.047	-0.062	31.052	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.004	0.018	33.497	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.056	0.018	33.651	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.013	-0.005	33.471	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.056	-0.045	35.973	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.033	0.014	38.938	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	HIS	0	0.025	0.020	37.791	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.864	0.938	38.911	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.018	0.005	41.435	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.779	-0.891	42.930	0.068	0.068	0.000	0.000	0.000	0.000
143	A	144	GLN	0	-0.039	-0.012	40.649	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	ASN	0	-0.043	-0.029	45.236	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.030	0.002	48.036	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.044	-0.016	46.590	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.019	-0.044	47.783	0.004	0.004	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.025	0.004	48.085	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.822	-0.894	50.520	0.049	0.049	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.860	0.943	52.973	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.011	0.000	53.988	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.048	0.038	51.781	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.030	-0.010	46.156	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.030	0.002	47.430	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.007	0.000	41.903	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.000	-0.002	44.097	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLY	0	-0.032	-0.011	41.706	0.003	0.003	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.011	-0.009	40.235	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.020	-0.017	39.237	0.004	0.004	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.025	0.023	36.400	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.044	0.009	33.098	0.003	0.003	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.000	-0.009	33.703	0.003	0.003	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.045	0.016	35.538	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.043	0.025	37.761	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.023	-0.002	32.112	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.027	0.011	36.478	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.018	-0.010	39.157	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	SER	0	0.037	0.013	37.983	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	MET	0	-0.063	-0.010	33.893	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.033	-0.018	39.575	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.031	0.022	43.157	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.870	0.965	39.314	-0.121	-0.121	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.874	0.945	42.319	-0.077	-0.077	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.004	-0.006	44.057	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	TYR	0	-0.106	-0.044	44.600	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.862	-0.918	48.126	0.061	0.061	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.030	-0.007	44.679	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.033	0.017	48.010	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.022	0.008	45.353	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.019	0.012	46.015	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.036	-0.027	43.565	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.022	-0.025	45.388	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.019	0.012	42.265	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	ARG	1	1.020	1.002	46.776	-0.048	-0.048	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.912	-0.954	47.292	0.068	0.068	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.041	0.019	43.494	0.003	0.003	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.027	-0.027	44.947	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.877	-0.935	46.679	0.076	0.076	0.000	0.000	0.000	0.000
189	A	190	TYR	0	0.005	-0.003	37.352	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.011	-0.024	42.251	0.003	0.003	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.959	0.973	44.045	-0.066	-0.066	0.000	0.000	0.000	0.000
192	A	193	GLN	0	-0.030	0.002	42.654	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.088	-0.031	38.286	0.005	0.005	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.020	0.004	41.581	0.003	0.003	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.050	-0.015	44.443	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.021	-0.012	46.735	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.958	-0.981	50.090	0.048	0.048	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.045	-0.023	48.276	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.006	0.007	49.815	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.028	-0.002	49.688	0.001	0.001	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.990	0.963	43.608	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.872	-0.929	50.552	0.036	0.036	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.869	-0.925	54.091	0.039	0.039	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.078	-0.026	49.986	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	TYR	0	-0.085	-0.086	51.735	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.822	-0.875	53.324	0.031	0.031	0.000	0.000	0.000	0.000
207	A	208	GLY	0	0.001	0.017	55.415	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.097	-0.070	57.223	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.014	0.013	54.217	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.925	0.966	58.412	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.006	0.008	58.828	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.000	-0.016	59.401	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	SER	0	-0.045	-0.008	58.866	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.944	0.954	60.906	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.017	-0.012	58.526	0.002	0.002	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.027	-0.008	56.130	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	TRP	0	0.082	0.049	51.691	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	GLN	0	0.012	0.011	50.943	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.036	0.001	48.820	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.039	-0.016	46.931	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	VAL	0	0.030	0.026	40.197	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.800	-0.937	42.646	0.046	0.046	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.020	-0.004	38.211	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.076	-0.047	39.725	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.083	0.056	42.488	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.010	0.006	44.157	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.958	0.952	47.160	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.048	0.024	46.731	0.001	0.001	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.086	0.054	45.062	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.031	-0.015	48.741	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.083	-0.049	52.114	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.027	0.020	47.958	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.034	0.021	50.001	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.067	-0.024	52.898	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	LYS	1	0.862	0.921	54.795	-0.034	-0.034	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.029	0.019	50.845	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	GLN	0	-0.042	-0.035	54.529	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.019	-0.021	55.666	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	GLY	0	-0.014	0.006	54.973	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.053	0.043	52.120	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.050	-0.043	47.141	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.001	-0.004	45.848	0.002	0.002	0.000	0.000	0.000	0.000
243	A	244	ALA	0	0.032	0.019	41.156	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.013	-0.006	41.383	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	SER	0	0.020	0.001	36.441	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	GLY	0	-0.007	0.010	36.523	0.002	0.002	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.014	-0.015	37.952	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.038	-0.030	38.520	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	250	GLY	0	0.005	0.026	40.367	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.013	-0.019	43.437	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.021	0.019	43.361	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.923	-0.959	44.434	0.007	0.007	0.000	0.000	0.000	0.000
253	A	254	VAL	0	-0.026	-0.017	46.716	0.002	0.002	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.049	-0.023	49.516	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.024	0.018	51.898	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.038	-0.004	53.818	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	258	VAL	0	0.018	0.011	54.963	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	TYR	0	0.054	0.014	56.878	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.007	-0.003	55.310	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	PHE	0	0.011	0.023	50.592	0.001	0.001	0.000	0.000	0.000	0.000
261	A	262	ILE	0	-0.031	-0.008	55.921	0.000	0.000	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.037	-0.023	59.379	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.874	0.955	57.598	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	265	GLY	0	0.035	0.034	56.619	0.001	0.001	0.000	0.000	0.000	0.000
265	A	266	VAL	0	-0.038	-0.013	52.428	0.001	0.001	0.000	0.000	0.000	0.000
266	A	267	SER	0	-0.015	-0.019	48.820	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.009	-0.007	46.179	0.002	0.002	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.028	-0.011	42.784	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.008	0.012	41.015	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	ILE	0	-0.055	-0.028	35.618	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.845	-0.933	32.795	0.030	0.030	0.000	0.000	0.000	0.000
272	A	273	SER	0	0.014	-0.004	30.080	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.017	-0.014	27.665	0.010	0.010	0.000	0.000	0.000	0.000
274	A	275	TYR	0	0.095	0.027	27.183	0.002	0.002	0.000	0.000	0.000	0.000
275	A	276	CYS	0	-0.043	-0.003	29.990	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	277	PRO	0	0.029	0.005	29.607	0.005	0.005	0.000	0.000	0.000	0.000
277	A	278	MET	0	0.059	0.032	24.391	0.010	0.010	0.000	0.000	0.000	0.000
278	A	279	ASP	-1	-0.941	-0.968	29.133	0.060	0.060	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.001	0.003	32.548	0.005	0.005	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.837	0.915	26.089	-0.078	-0.078	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.088	0.027	28.549	0.012	0.012	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.009	0.014	29.686	0.008	0.008	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.051	-0.031	32.162	0.002	0.002	0.000	0.000	0.000	0.000
284	A	285	TRP	0	0.034	-0.011	25.954	0.008	0.008	0.000	0.000	0.000	0.000
285	A	286	GLU	-1	-0.875	-0.935	29.749	0.168	0.168	0.000	0.000	0.000	0.000
286	A	287	ARG	1	0.759	0.882	32.268	-0.084	-0.084	0.000	0.000	0.000	0.000
287	A	288	MET	0	-0.076	-0.009	29.410	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	289	SER	0	-0.016	0.001	30.680	0.010	0.010	0.000	0.000	0.000	0.000
289	A	290	SER	0	-0.006	-0.007	32.615	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	ASP	-1	-0.861	-0.936	36.232	0.098	0.098	0.000	0.000	0.000	0.000
291	A	292	LEU	0	-0.019	-0.016	36.497	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.847	0.949	32.048	-0.186	-0.186	0.000	0.000	0.000	0.000
293	A	294	PRO	0	-0.032	-0.015	35.001	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	295	ASP	-1	-0.902	-0.964	36.575	0.129	0.129	0.000	0.000	0.000	0.000
295	A	296	GLN	0	-0.024	-0.003	37.803	0.007	0.007	0.000	0.000	0.000	0.000
296	A	297	LEU	0	0.042	0.028	31.504	0.010	0.010	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.005	-0.039	31.487	0.005	0.005	0.000	0.000	0.000	0.000
298	A	299	THR	0	-0.016	-0.008	33.549	0.003	0.003	0.000	0.000	0.000	0.000
299	A	300	ILE	0	-0.021	0.014	32.776	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	301	VAL	0	-0.040	-0.019	29.741	0.001	0.001	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.895	-0.935	32.069	0.131	0.131	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.957	0.953	29.113	-0.185	-0.185	0.000	0.000	0.000	0.000
303	A	304	GLU	-1	-0.928	-0.972	24.850	0.326	0.326	0.000	0.000	0.000	0.000
304	A	305	VAL	0	-0.037	-0.012	23.986	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	306	SER	0	0.036	0.014	20.661	0.028	0.028	0.000	0.000	0.000	0.000
306	A	307	LEU	0	0.042	0.002	16.020	-0.034	-0.034	0.000	0.000	0.000	0.000
307	A	308	GLU	-1	-0.914	-0.968	19.083	0.339	0.339	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.918	-0.956	21.248	0.206	0.206	0.000	0.000	0.000	0.000
309	A	310	THR	0	-0.008	-0.005	21.671	-0.013	-0.013	0.000	0.000	0.000	0.000
310	A	311	PRO	0	0.024	0.006	22.377	-0.021	-0.021	0.000	0.000	0.000	0.000
311	A	312	GLY	0	-0.054	-0.032	25.212	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.090	0.048	26.353	-0.010	-0.010	0.000	0.000	0.000	0.000
313	A	314	LEU	0	-0.026	-0.019	23.717	-0.007	-0.007	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.892	0.951	28.071	-0.087	-0.087	0.000	0.000	0.000	0.000
315	A	316	ASP	-1	-0.875	-0.931	30.969	0.108	0.108	0.000	0.000	0.000	0.000
316	A	317	ILE	0	0.005	0.010	29.972	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.036	-0.034	31.820	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	319	GLN	0	-0.092	-0.052	35.086	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	320	ASN	0	-0.095	-0.043	37.116	0.002	0.002	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.915	0.975	34.950	-0.080	-0.080	0.000	0.000	0.000	0.000
321	A	322	ILE	0	0.001	0.013	30.688	0.001	0.001	0.000	0.000	0.000	0.000
322	A	323	GLN	0	-0.022	0.000	34.899	-0.013	-0.013	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.032	0.023	34.904	0.005	0.005	0.000	0.000	0.000	0.000
324	A	325	ARG	1	0.804	0.906	25.900	-0.183	-0.183	0.000	0.000	0.000	0.000
325	A	326	VAL	0	-0.003	0.015	27.431	0.003	0.003	0.000	0.000	0.000	0.000
326	A	327	ILE	0	-0.010	-0.002	23.236	0.003	0.003	0.000	0.000	0.000	0.000
327	A	328	VAL	0	-0.006	0.003	19.548	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	329	LYS	1	0.940	0.983	19.556	-0.389	-0.389	0.000	0.000	0.000	0.000
329	A	330	LEU	0	-0.021	-0.005	14.418	0.002	0.002	0.000	0.000	0.000	0.000

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