FMO DATABASE

FMODB ID: N9ZKQ

Calculation Name: 1BHE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BHE

Chain ID: A

ChEMBL ID:

UniProt ID: P26509

Base Structure: X-ray

Registration Date: 2023-06-22

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	374
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5937711.1833
FMO2-HF: Nuclear repulsion	5796864.490146
FMO2-HF: Total energy	-140846.693154
FMO2-MP2: Total energy	-141258.08432

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:1:SER)

Summations of interaction energy for fragment #1(A:1: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.
-27.24	-24.811	29.926	-16.502	-15.853	-0.051

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : 0.026

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	3	SER	0	-0.052	-0.048	3.237	-0.442	1.517	0.056	-1.065	-0.950	0.002
4	A	4	ARG	1	0.790	0.874	5.725	2.691	2.691	0.000	0.000	0.000	0.000
5	A	5	THR	0	0.026	0.023	6.256	-0.099	-0.099	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.046	-0.027	7.310	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.010	0.000	9.364	0.146	0.146	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.745	-0.829	12.304	-0.213	-0.213	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.020	-0.006	14.245	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.935	0.969	16.973	0.212	0.212	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.012	-0.012	20.579	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.006	0.020	22.666	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.011	0.023	25.448	0.012	0.012	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.003	-0.020	29.154	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.064	0.005	31.067	0.015	0.015	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.013	-0.002	33.532	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.030	-0.017	34.271	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.002	0.009	35.147	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.968	0.968	36.973	0.077	0.077	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.001	0.016	37.473	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.770	-0.874	39.450	-0.083	-0.083	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.024	-0.013	41.762	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.083	-0.038	43.581	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.030	-0.023	39.708	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.052	0.019	37.033	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.033	0.026	35.372	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.032	0.015	36.479	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.034	-0.019	38.567	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.034	0.005	32.337	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.007	-0.004	31.676	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.959	0.980	34.948	0.103	0.103	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.001	-0.001	35.078	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.008	-0.019	29.072	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.021	-0.011	32.174	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.040	-0.010	34.445	0.006	0.006	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.797	-0.889	31.746	-0.146	-0.146	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.011	-0.006	26.659	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.024	-0.014	25.111	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.819	0.915	26.163	0.140	0.140	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.008	-0.017	26.637	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.032	0.022	28.552	0.017	0.017	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.830	0.880	30.058	0.101	0.101	0.000	0.000	0.000	0.000
43	A	44	LEU	0	-0.021	-0.007	30.747	0.008	0.008	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.015	-0.042	32.821	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.022	-0.004	35.511	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.030	-0.017	38.239	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.015	0.009	41.768	0.002	0.002	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.006	-0.009	40.575	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	SER	0	0.022	0.011	36.514	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.017	-0.021	35.548	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.030	0.026	34.098	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.023	0.010	34.829	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.002	-0.006	33.742	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.014	0.007	34.625	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.016	-0.002	31.517	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.015	0.009	29.872	0.009	0.009	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.045	-0.025	28.717	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.001	-0.001	23.326	0.013	0.013	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.038	0.015	26.254	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.049	0.004	24.696	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.020	0.036	23.949	0.025	0.025	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.010	0.016	25.083	0.019	0.019	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.020	-0.028	23.579	-0.039	-0.039	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.008	0.002	24.880	0.022	0.022	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.011	0.007	25.244	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.008	0.004	26.806	0.014	0.014	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.727	-0.812	28.240	-0.116	-0.116	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.991	0.977	28.647	0.084	0.084	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.005	0.007	30.803	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.032	-0.002	32.009	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.054	-0.030	31.059	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.018	0.007	28.589	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.849	0.899	30.506	0.103	0.103	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.038	0.037	31.043	0.003	0.003	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.012	0.007	33.064	0.009	0.009	0.000	0.000	0.000	0.000
76	A	77	ASN	0	0.026	0.013	35.908	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.030	-0.030	37.462	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.072	0.025	37.253	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.986	1.004	37.740	0.099	0.099	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.062	-0.035	37.709	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.013	-0.021	31.156	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.893	-0.934	34.276	-0.134	-0.134	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.048	-0.033	32.215	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.016	-0.001	35.929	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.055	0.032	39.049	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.041	-0.009	41.649	0.003	0.003	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.072	-0.038	36.523	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	CYS	0	-0.143	-0.037	31.233	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.049	0.005	35.554	0.008	0.008	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.034	-0.009	36.793	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.010	-0.001	35.958	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.786	-0.895	35.815	-0.137	-0.137	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.999	0.985	35.210	0.108	0.108	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.028	0.029	33.031	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.016	0.003	30.398	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.880	0.938	28.134	0.213	0.213	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.032	0.015	30.433	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.830	-0.898	30.132	-0.228	-0.228	0.000	0.000	0.000	0.000
99	A	101	ALA	0	-0.058	-0.037	25.874	0.006	0.006	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.056	-0.025	27.524	0.010	0.010	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.028	0.014	25.060	0.009	0.009	0.000	0.000	0.000	0.000
102	A	104	THR	0	0.005	-0.003	24.779	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.008	0.016	21.869	0.019	0.019	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.005	-0.017	22.644	-0.041	-0.041	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.029	-0.006	22.812	0.017	0.017	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.021	-0.014	21.290	0.020	0.020	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.028	-0.007	19.952	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.022	-0.008	18.841	0.001	0.001	0.000	0.000	0.000	0.000
109	A	111	SER	0	0.034	0.026	20.194	0.038	0.038	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.013	-0.005	19.571	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.027	-0.010	20.358	0.038	0.038	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.018	0.000	20.209	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.025	0.038	22.928	0.015	0.015	0.000	0.000	0.000	0.000
114	A	116	PRO	0	-0.079	-0.057	24.874	0.008	0.008	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.007	-0.003	25.875	0.010	0.010	0.000	0.000	0.000	0.000
116	A	118	THR	0	-0.044	-0.035	26.257	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	119	ILE	0	0.015	0.020	24.139	0.004	0.004	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.780	-0.890	27.067	-0.135	-0.135	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.030	0.004	28.932	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.030	-0.034	29.974	0.012	0.012	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.004	0.000	31.122	0.004	0.004	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.003	-0.016	32.022	0.004	0.004	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.025	-0.002	34.787	0.008	0.008	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.899	0.959	37.607	0.077	0.077	0.000	0.000	0.000	0.000
125	A	127	LEU	0	0.019	0.010	36.459	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	GLN	0	-0.037	-0.035	40.412	0.006	0.006	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.816	-0.917	41.573	-0.103	-0.103	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.866	0.954	40.529	0.106	0.106	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.957	0.959	43.374	0.068	0.068	0.000	0.000	0.000	0.000
130	A	132	VAL	0	0.007	0.016	39.476	0.004	0.004	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.016	-0.031	36.437	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	134	TRP	0	0.023	-0.009	32.728	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	TRP	0	-0.008	-0.010	28.908	0.005	0.005	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.831	-0.880	33.434	-0.086	-0.086	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.015	0.006	34.822	0.004	0.004	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.001	0.005	31.862	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	139	ALA	0	0.000	0.010	33.615	0.002	0.002	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.766	-0.870	36.261	-0.094	-0.094	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.025	0.010	33.657	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.949	0.969	32.331	0.086	0.086	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.057	-0.039	34.451	0.003	0.003	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.839	0.911	38.046	0.097	0.097	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.886	0.948	34.916	0.098	0.098	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.065	-0.023	34.919	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.848	0.912	29.899	0.176	0.176	0.000	0.000	0.000	0.000
146	A	148	GLN	0	0.062	0.038	30.084	0.007	0.007	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.042	-0.018	31.421	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	150	THR	0	0.028	-0.018	29.923	0.007	0.007	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.037	0.036	29.425	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.895	0.949	22.250	0.348	0.348	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.002	0.004	23.873	0.010	0.010	0.000	0.000	0.000	0.000
152	A	154	ILE	0	0.008	0.007	20.302	0.006	0.006	0.000	0.000	0.000	0.000
153	A	155	GLN	0	-0.008	-0.009	20.801	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	156	ILE	0	0.003	0.008	17.561	0.014	0.014	0.000	0.000	0.000	0.000
155	A	157	ASN	0	0.038	0.023	19.222	-0.068	-0.068	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.913	0.962	19.301	0.549	0.549	0.000	0.000	0.000	0.000
157	A	159	SER	0	0.004	0.025	18.482	0.056	0.056	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.840	0.901	15.673	0.636	0.636	0.000	0.000	0.000	0.000
159	A	161	ASN	0	0.019	0.003	13.356	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	162	PHE	0	0.026	0.024	15.155	0.095	0.095	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.021	-0.017	14.798	-0.115	-0.115	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.024	-0.014	15.711	0.061	0.061	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.019	-0.045	16.264	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	166	ASN	0	-0.006	0.003	18.482	0.044	0.044	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.037	0.025	20.327	0.020	0.020	0.000	0.000	0.000	0.000
166	A	168	SER	0	0.012	0.022	21.401	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.026	-0.014	20.031	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.015	-0.001	23.896	0.005	0.005	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.020	-0.025	26.609	0.001	0.001	0.000	0.000	0.000	0.000
170	A	172	SER	0	0.009	-0.010	24.950	0.001	0.001	0.000	0.000	0.000	0.000
171	A	173	PRO	0	0.021	0.014	26.965	0.007	0.007	0.000	0.000	0.000	0.000
172	A	174	ASN	0	0.007	0.021	25.396	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	175	PHE	0	-0.013	-0.001	20.234	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.025	0.001	20.271	0.031	0.031	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.034	0.012	16.693	0.001	0.001	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.023	0.000	17.407	-0.033	-0.033	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.011	0.014	13.032	0.025	0.025	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.002	-0.014	14.977	-0.073	-0.073	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.823	-0.890	16.370	-0.524	-0.524	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.028	0.005	15.099	0.094	0.094	0.000	0.000	0.000	0.000
181	A	183	ASP	-1	-0.851	-0.912	12.006	-1.400	-1.400	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.069	0.035	10.912	0.185	0.185	0.000	0.000	0.000	0.000
183	A	185	PHE	0	-0.038	-0.012	10.473	0.258	0.258	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.010	0.005	10.032	-0.379	-0.379	0.000	0.000	0.000	0.000
185	A	187	ALA	0	0.010	0.025	11.310	0.144	0.144	0.000	0.000	0.000	0.000
186	A	188	TRP	0	0.006	-0.032	10.172	-0.052	-0.052	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.862	0.914	14.303	0.152	0.152	0.000	0.000	0.000	0.000
188	A	190	THR	0	-0.027	-0.008	16.144	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.005	0.000	17.825	0.018	0.018	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.019	-0.007	17.629	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	193	LYS	1	0.956	0.981	21.323	0.112	0.112	0.000	0.000	0.000	0.000
192	A	194	THR	0	0.002	-0.026	24.585	0.006	0.006	0.000	0.000	0.000	0.000
193	A	195	PRO	0	0.004	0.007	26.237	0.005	0.005	0.000	0.000	0.000	0.000
194	A	196	SER	0	0.036	0.024	26.780	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	197	THR	0	-0.002	-0.018	27.838	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	198	ALA	0	0.003	0.016	28.331	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.798	0.882	26.364	0.115	0.115	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.033	-0.030	25.262	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	201	THR	0	0.003	-0.006	24.213	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.745	-0.831	18.796	-0.318	-0.318	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.007	0.014	18.056	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	ILE	0	-0.003	-0.015	13.260	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	205	ASH	0	-0.037	-0.069	14.186	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	206	PRO	0	0.014	0.012	10.047	0.032	0.032	0.000	0.000	0.000	0.000
205	A	207	MET	0	-0.062	-0.025	12.820	0.058	0.058	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.042	0.000	13.643	0.055	0.055	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.029	0.002	12.019	0.115	0.115	0.000	0.000	0.000	0.000
208	A	210	LYS	1	0.844	0.913	8.663	1.173	1.173	0.000	0.000	0.000	0.000
209	A	211	ASN	0	0.023	0.031	6.758	-0.255	-0.255	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.015	0.007	6.345	0.781	0.781	0.000	0.000	0.000	0.000
211	A	213	THR	0	0.022	-0.017	5.443	-0.975	-0.975	0.000	0.000	0.000	0.000
212	A	214	ILE	0	-0.018	-0.004	7.184	0.325	0.325	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.025	0.013	8.945	0.086	0.086	0.000	0.000	0.000	0.000
214	A	216	TYR	0	0.022	0.013	10.875	0.007	0.007	0.000	0.000	0.000	0.000
215	A	217	SER	0	-0.037	-0.013	13.967	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.033	-0.011	15.658	0.036	0.036	0.000	0.000	0.000	0.000
217	A	219	ILE	0	0.018	0.015	14.750	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.004	-0.001	18.718	0.028	0.028	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.016	-0.014	20.704	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.030	0.027	23.449	0.022	0.022	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.759	-0.863	22.691	-0.148	-0.148	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.756	-0.820	17.249	-0.222	-0.222	0.000	0.000	0.000	0.000
223	A	225	ASN	0	-0.008	-0.003	16.385	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	226	VAL	0	0.032	-0.001	10.837	-0.048	-0.048	0.000	0.000	0.000	0.000
225	A	227	ALA	0	-0.008	0.006	14.239	0.060	0.060	0.000	0.000	0.000	0.000
226	A	228	ILE	0	-0.028	-0.006	7.617	-0.068	-0.068	0.000	0.000	0.000	0.000
227	A	229	LYS	1	0.814	0.898	11.753	0.520	0.520	0.000	0.000	0.000	0.000
228	A	230	ALA	0	0.029	0.028	12.689	-0.146	-0.146	0.000	0.000	0.000	0.000
229	A	231	TYR	0	-0.022	-0.053	14.663	0.086	0.086	0.000	0.000	0.000	0.000
230	A	232	LYS	1	1.018	1.004	18.337	0.223	0.223	0.000	0.000	0.000	0.000
231	A	233	GLY	0	-0.008	0.001	20.770	0.014	0.014	0.000	0.000	0.000	0.000
232	A	234	ARG	1	0.816	0.889	18.426	0.518	0.518	0.000	0.000	0.000	0.000
233	A	235	ALA	0	-0.005	0.001	14.834	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.750	-0.827	11.800	-0.812	-0.812	0.000	0.000	0.000	0.000
235	A	237	THR	0	-0.044	-0.029	8.545	-0.079	-0.079	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.843	0.895	6.639	1.244	1.244	0.000	0.000	0.000	0.000
237	A	239	ASN	0	-0.014	0.015	3.050	-0.074	0.560	0.035	-0.233	-0.436	0.001
238	A	240	ILE	0	0.027	0.011	2.449	0.793	2.058	0.191	-0.575	-0.880	-0.002
239	A	241	SER	0	0.038	0.022	2.460	-4.542	-1.767	4.796	-3.660	-3.911	-0.034
240	A	242	ILE	0	-0.036	-0.014	3.335	0.248	0.210	0.052	0.052	-0.065	0.000
241	A	243	LEU	0	0.016	-0.001	4.637	0.291	0.391	-0.001	-0.013	-0.085	0.000
242	A	244	HIS	1	0.857	0.915	8.532	-0.486	-0.486	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.044	-0.014	10.078	-0.116	-0.116	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.816	-0.896	13.830	0.101	0.101	0.000	0.000	0.000	0.000
245	A	247	PHE	0	-0.004	-0.023	12.598	-0.048	-0.048	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.045	0.022	18.143	0.031	0.031	0.000	0.000	0.000	0.000
247	A	249	THR	0	-0.018	-0.017	21.510	0.003	0.003	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.057	0.046	21.388	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	251	HIS	0	-0.091	-0.051	20.943	0.013	0.013	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.093	0.047	17.915	0.012	0.012	0.000	0.000	0.000	0.000
251	A	253	MET	0	-0.013	0.015	10.083	-0.060	-0.060	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.056	-0.056	13.648	0.081	0.081	0.000	0.000	0.000	0.000
253	A	255	ILE	0	0.010	0.014	9.055	-0.119	-0.119	0.000	0.000	0.000	0.000
254	A	256	GLY	0	0.054	0.043	12.933	0.090	0.090	0.000	0.000	0.000	0.000
255	A	257	SER	0	-0.031	-0.030	15.996	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.793	-0.851	17.467	-0.362	-0.362	0.000	0.000	0.000	0.000
257	A	259	THR	0	0.016	0.003	14.559	-0.060	-0.060	0.000	0.000	0.000	0.000
258	A	260	MET	0	-0.061	-0.016	15.620	0.033	0.033	0.000	0.000	0.000	0.000
259	A	261	GLY	0	0.036	0.025	13.329	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.049	-0.032	8.359	-0.180	-0.180	0.000	0.000	0.000	0.000
261	A	263	TYR	0	-0.005	-0.029	7.385	0.272	0.272	0.000	0.000	0.000	0.000
262	A	264	ASN	0	-0.019	-0.003	2.237	-0.811	0.485	2.410	-1.516	-2.191	-0.009
263	A	265	VAL	0	0.001	0.007	2.178	-9.025	-8.551	3.507	-2.069	-1.913	-0.025
264	A	266	THR	0	0.024	-0.035	1.806	-11.002	-18.234	18.837	-6.881	-4.724	0.012
265	A	267	VAL	0	-0.022	-0.013	4.221	-2.374	-2.052	0.006	-0.116	-0.212	0.001
266	A	268	ASP	-1	-0.826	-0.915	7.107	1.252	1.252	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.816	-0.890	8.591	0.055	0.055	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.040	-0.015	11.871	-0.107	-0.107	0.000	0.000	0.000	0.000
269	A	271	LYS	1	0.861	0.935	13.696	-0.090	-0.090	0.000	0.000	0.000	0.000
270	A	272	MET	0	-0.058	-0.013	16.709	-0.033	-0.033	0.000	0.000	0.000	0.000
271	A	273	ASN	0	0.030	0.001	19.253	0.022	0.022	0.000	0.000	0.000	0.000
272	A	274	GLY	0	0.027	0.011	22.958	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	275	THR	0	-0.081	-0.035	19.122	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	276	THR	0	0.031	0.005	22.380	0.012	0.012	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.116	-0.076	19.959	0.026	0.026	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.056	0.015	18.443	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.047	-0.019	12.775	-0.033	-0.033	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.815	0.877	14.678	0.162	0.162	0.000	0.000	0.000	0.000
279	A	281	ILE	0	0.005	0.016	12.195	-0.060	-0.060	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.843	0.925	15.279	0.298	0.298	0.000	0.000	0.000	0.000
281	A	283	SER	0	0.036	-0.026	17.791	-0.049	-0.049	0.000	0.000	0.000	0.000
282	A	284	ASP	-1	-0.761	-0.839	20.197	-0.167	-0.167	0.000	0.000	0.000	0.000
283	A	285	LYS	1	0.960	0.955	23.087	0.069	0.069	0.000	0.000	0.000	0.000
284	A	286	SER	0	-0.087	-0.050	25.013	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.019	-0.012	20.678	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	288	ALA	0	0.001	0.015	19.206	-0.041	-0.041	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.096	0.020	17.713	0.007	0.007	0.000	0.000	0.000	0.000
288	A	290	VAL	0	0.009	0.018	13.107	0.025	0.025	0.000	0.000	0.000	0.000
289	A	291	VAL	0	-0.030	-0.012	10.615	-0.119	-0.119	0.000	0.000	0.000	0.000
290	A	292	ASN	0	-0.017	-0.022	10.113	0.076	0.076	0.000	0.000	0.000	0.000
291	A	293	GLY	0	0.072	0.051	7.526	-0.359	-0.359	0.000	0.000	0.000	0.000
292	A	294	VAL	0	-0.063	-0.028	5.944	-0.093	-0.093	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.879	0.930	3.393	-5.258	-4.384	0.037	-0.426	-0.486	0.003
294	A	296	TYR	0	0.025	0.006	7.584	0.301	0.301	0.000	0.000	0.000	0.000
295	A	297	SER	0	-0.017	-0.035	9.127	0.045	0.045	0.000	0.000	0.000	0.000
296	A	298	ASN	0	-0.008	0.008	11.038	-0.093	-0.093	0.000	0.000	0.000	0.000
297	A	299	VAL	0	0.009	0.015	12.720	-0.055	-0.055	0.000	0.000	0.000	0.000
298	A	300	VAL	0	0.011	0.009	15.036	-0.007	-0.007	0.000	0.000	0.000	0.000
299	A	301	MET	0	-0.049	-0.013	17.140	-0.046	-0.046	0.000	0.000	0.000	0.000
300	A	302	LYS	1	0.856	0.912	20.889	-0.107	-0.107	0.000	0.000	0.000	0.000
301	A	303	ASN	0	0.021	-0.003	24.398	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	304	VAL	0	-0.014	0.008	20.954	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.020	0.015	24.228	0.012	0.012	0.000	0.000	0.000	0.000
304	A	306	LYS	1	0.940	0.974	23.054	0.025	0.025	0.000	0.000	0.000	0.000
305	A	307	PRO	0	0.049	0.027	20.731	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	308	ILE	0	0.029	0.009	17.072	0.016	0.016	0.000	0.000	0.000	0.000
307	A	309	VAL	0	-0.038	-0.020	18.046	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	310	ILE	0	0.026	0.019	15.812	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.859	-0.937	18.672	-0.040	-0.040	0.000	0.000	0.000	0.000
310	A	312	THR	0	0.011	-0.017	20.102	-0.026	-0.026	0.000	0.000	0.000	0.000
311	A	313	VAL	0	-0.082	-0.040	21.797	-0.014	-0.014	0.000	0.000	0.000	0.000
312	A	314	TYR	0	0.004	0.022	22.223	0.010	0.010	0.000	0.000	0.000	0.000
313	A	315	GLU	-1	-0.855	-0.924	24.343	-0.162	-0.162	0.000	0.000	0.000	0.000
314	A	316	LYS	1	0.933	0.961	27.060	0.067	0.067	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.804	0.888	24.613	0.185	0.185	0.000	0.000	0.000	0.000
316	A	318	GLU	-1	-0.945	-0.969	29.414	-0.108	-0.108	0.000	0.000	0.000	0.000
317	A	319	GLY	0	0.036	0.001	28.100	-0.014	-0.014	0.000	0.000	0.000	0.000
318	A	320	SER	0	-0.034	-0.020	28.274	0.007	0.007	0.000	0.000	0.000	0.000
319	A	321	ASN	0	-0.079	-0.028	21.800	0.017	0.017	0.000	0.000	0.000	0.000
320	A	322	VAL	0	-0.038	-0.021	22.467	0.018	0.018	0.000	0.000	0.000	0.000
321	A	323	PRO	0	-0.049	-0.004	19.109	-0.023	-0.023	0.000	0.000	0.000	0.000
322	A	324	ASP	-1	-0.929	-0.969	17.826	-0.096	-0.096	0.000	0.000	0.000	0.000
323	A	325	TRP	0	-0.061	-0.031	14.657	-0.025	-0.025	0.000	0.000	0.000	0.000
324	A	326	SER	0	0.045	0.013	13.597	0.052	0.052	0.000	0.000	0.000	0.000
325	A	327	ASP	-1	-0.883	-0.951	9.722	0.658	0.658	0.000	0.000	0.000	0.000
326	A	328	ILE	0	0.034	0.028	10.425	0.073	0.073	0.000	0.000	0.000	0.000
327	A	329	THR	0	-0.051	-0.038	10.265	0.028	0.028	0.000	0.000	0.000	0.000
328	A	330	PHE	0	0.043	0.018	11.582	0.099	0.099	0.000	0.000	0.000	0.000
329	A	331	LYS	1	0.836	0.889	12.586	-0.797	-0.797	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.795	-0.867	13.791	0.695	0.695	0.000	0.000	0.000	0.000
331	A	333	VAL	0	-0.001	0.012	14.765	0.005	0.005	0.000	0.000	0.000	0.000
332	A	334	THR	0	-0.001	-0.004	17.193	-0.029	-0.029	0.000	0.000	0.000	0.000
333	A	335	SER	0	-0.020	-0.006	20.494	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.801	-0.892	22.975	0.130	0.130	0.000	0.000	0.000	0.000
335	A	337	THR	0	-0.001	0.010	25.965	-0.009	-0.009	0.000	0.000	0.000	0.000
336	A	338	LYS	1	0.820	0.883	27.224	-0.048	-0.048	0.000	0.000	0.000	0.000
337	A	339	GLY	0	0.025	0.017	26.495	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	340	VAL	0	-0.068	-0.046	26.433	0.006	0.006	0.000	0.000	0.000	0.000
339	A	341	VAL	0	-0.010	0.006	21.593	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	342	VAL	0	-0.020	-0.013	22.661	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	343	LEU	0	-0.007	-0.004	19.602	0.003	0.003	0.000	0.000	0.000	0.000
342	A	344	ASN	0	0.004	-0.035	22.268	0.009	0.009	0.000	0.000	0.000	0.000
343	A	345	GLY	0	0.098	0.043	22.396	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	346	GLU	-1	-0.819	-0.898	23.291	-0.047	-0.047	0.000	0.000	0.000	0.000
345	A	347	ASN	0	-0.039	-0.009	24.762	-0.014	-0.014	0.000	0.000	0.000	0.000
346	A	348	ALA	0	0.071	0.050	22.093	-0.015	-0.015	0.000	0.000	0.000	0.000
347	A	349	LYS	1	0.914	0.957	23.778	0.084	0.084	0.000	0.000	0.000	0.000
348	A	350	LYS	1	0.967	0.981	23.489	0.004	0.004	0.000	0.000	0.000	0.000
349	A	351	PRO	0	0.035	0.021	23.375	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	352	ILE	0	0.001	0.015	17.745	0.008	0.008	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.815	-0.888	18.579	0.174	0.174	0.000	0.000	0.000	0.000
352	A	354	VAL	0	-0.013	-0.005	16.247	0.017	0.017	0.000	0.000	0.000	0.000
353	A	355	THR	0	-0.021	-0.001	15.135	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	356	MET	0	-0.014	-0.009	15.920	0.046	0.046	0.000	0.000	0.000	0.000
355	A	357	LYS	1	0.946	0.969	14.177	-0.761	-0.761	0.000	0.000	0.000	0.000
356	A	358	ASN	0	-0.037	-0.041	17.423	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	359	VAL	0	0.021	0.014	17.776	0.015	0.015	0.000	0.000	0.000	0.000
358	A	360	LYS	1	0.937	0.975	20.205	-0.301	-0.301	0.000	0.000	0.000	0.000
359	A	361	LEU	0	0.023	0.007	21.949	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	362	THR	0	0.032	0.029	25.221	0.003	0.003	0.000	0.000	0.000	0.000
361	A	363	SER	0	0.060	0.025	28.719	0.001	0.001	0.000	0.000	0.000	0.000
362	A	364	ASP	-1	-0.832	-0.897	31.681	0.069	0.069	0.000	0.000	0.000	0.000
363	A	365	SER	0	-0.017	-0.007	27.455	-0.012	-0.012	0.000	0.000	0.000	0.000
364	A	366	THR	0	-0.039	-0.013	28.995	0.000	0.000	0.000	0.000	0.000	0.000
365	A	367	TRP	0	0.026	0.009	22.092	0.005	0.005	0.000	0.000	0.000	0.000
366	A	368	GLN	0	-0.019	-0.018	26.454	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	369	ILE	0	0.021	0.011	24.704	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	370	LYS	1	0.887	0.941	25.764	0.012	0.012	0.000	0.000	0.000	0.000
369	A	371	ASN	0	-0.027	-0.012	25.276	0.004	0.004	0.000	0.000	0.000	0.000
370	A	372	VAL	0	0.012	-0.003	20.465	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	373	ASN	0	-0.018	0.005	22.442	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	374	VAL	0	-0.001	-0.011	20.524	0.019	0.019	0.000	0.000	0.000	0.000
373	A	375	LYS	1	0.878	0.931	19.896	-0.222	-0.222	0.000	0.000	0.000	0.000
374	A	376	LYS	1	1.001	1.000	20.176	-0.180	-0.180	0.000	0.000	0.000	0.000

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