FMO DATABASE

FMODB ID: LZ769

Calculation Name: 4BHH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BHH

Chain ID: B

ChEMBL ID:

UniProt ID: P04873

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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2781087.654913
FMO2-HF: Nuclear repulsion	2690153.810259
FMO2-HF: Total energy	-90933.844654
FMO2-MP2: Total energy	-91201.415403

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(B:3:ASP)

Summations of interaction energy for fragment #1(B:3:ASP)

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.
-129.175	-123.819	1.714	-3.152	-3.917	0.032

Interaction energy analysis for fragmet #1(B:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.962 / q_NPA : -0.993

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	B	5	VAL	0	0.019	0.022	2.411	-22.970	-17.851	1.714	-3.119	-3.713	0.032
4	B	6	PHE	0	-0.034	-0.022	4.169	0.470	0.707	0.000	-0.033	-0.204	0.000
5	B	7	TYR	0	0.007	-0.009	5.476	-5.644	-5.644	0.000	0.000	0.000	0.000
6	B	8	ASP	-1	-0.854	-0.915	9.882	18.706	18.706	0.000	0.000	0.000	0.000
7	B	9	VAL	0	-0.079	-0.051	13.046	1.361	1.361	0.000	0.000	0.000	0.000
8	B	10	ALA	0	-0.003	0.010	15.662	-1.094	-1.094	0.000	0.000	0.000	0.000
9	B	11	SER	0	0.040	0.016	18.877	-0.258	-0.258	0.000	0.000	0.000	0.000
10	B	12	THR	0	-0.028	-0.010	22.110	-0.434	-0.434	0.000	0.000	0.000	0.000
11	B	13	GLY	0	0.043	0.018	24.175	0.356	0.356	0.000	0.000	0.000	0.000
12	B	14	ALA	0	-0.023	-0.019	26.922	-0.308	-0.308	0.000	0.000	0.000	0.000
13	B	15	ASN	0	-0.017	-0.022	26.209	-0.209	-0.209	0.000	0.000	0.000	0.000
14	B	16	GLY	0	0.070	0.051	29.158	-0.319	-0.319	0.000	0.000	0.000	0.000
15	B	17	PHE	0	-0.072	-0.048	26.847	-0.066	-0.066	0.000	0.000	0.000	0.000
16	B	18	ASP	-1	-0.773	-0.862	29.741	9.403	9.403	0.000	0.000	0.000	0.000
17	B	19	PRO	0	0.001	-0.004	29.617	-0.068	-0.068	0.000	0.000	0.000	0.000
18	B	20	ASP	-1	-0.771	-0.876	31.601	9.010	9.010	0.000	0.000	0.000	0.000
19	B	21	ALA	0	0.001	0.012	34.436	-0.188	-0.188	0.000	0.000	0.000	0.000
20	B	22	GLY	0	0.008	-0.009	31.495	-0.081	-0.081	0.000	0.000	0.000	0.000
21	B	23	TYR	0	-0.084	-0.062	32.521	0.220	0.220	0.000	0.000	0.000	0.000
22	B	24	MET	0	0.025	0.019	33.604	-0.187	-0.187	0.000	0.000	0.000	0.000
23	B	25	ASP	-1	-0.791	-0.863	33.086	9.726	9.726	0.000	0.000	0.000	0.000
24	B	26	PHE	0	0.015	0.005	29.977	0.058	0.058	0.000	0.000	0.000	0.000
25	B	27	CYS	0	0.024	-0.003	33.555	0.014	0.014	0.000	0.000	0.000	0.000
26	B	28	VAL	0	-0.001	0.005	36.405	-0.147	-0.147	0.000	0.000	0.000	0.000
27	B	29	LYS	1	0.799	0.882	31.427	-10.154	-10.154	0.000	0.000	0.000	0.000
28	B	30	ASN	0	-0.057	-0.034	32.142	0.218	0.218	0.000	0.000	0.000	0.000
29	B	31	ALA	0	-0.012	-0.001	35.498	0.004	0.004	0.000	0.000	0.000	0.000
30	B	32	GLU	-1	-0.911	-0.956	38.094	7.853	7.853	0.000	0.000	0.000	0.000
31	B	33	SER	0	-0.050	-0.020	35.072	0.002	0.002	0.000	0.000	0.000	0.000
32	B	34	LEU	0	-0.072	-0.016	32.356	0.266	0.266	0.000	0.000	0.000	0.000
33	B	35	ASN	0	0.073	0.017	35.137	-0.161	-0.161	0.000	0.000	0.000	0.000
34	B	36	LEU	0	0.064	0.027	34.746	0.364	0.364	0.000	0.000	0.000	0.000
35	B	37	ALA	0	0.015	0.018	33.936	0.298	0.298	0.000	0.000	0.000	0.000
36	B	38	ALA	0	0.012	0.004	31.694	0.358	0.358	0.000	0.000	0.000	0.000
37	B	39	VAL	0	0.024	0.008	30.000	0.508	0.508	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.903	0.936	29.217	-9.304	-9.304	0.000	0.000	0.000	0.000
39	B	41	ILE	0	-0.030	-0.003	26.979	0.443	0.443	0.000	0.000	0.000	0.000
40	B	42	PHE	0	0.020	0.025	23.463	0.728	0.728	0.000	0.000	0.000	0.000
41	B	43	PHE	0	-0.001	-0.013	24.346	0.734	0.734	0.000	0.000	0.000	0.000
42	B	44	LEU	0	-0.029	-0.003	24.560	0.439	0.439	0.000	0.000	0.000	0.000
43	B	45	ASN	0	-0.112	-0.054	21.750	0.883	0.883	0.000	0.000	0.000	0.000
44	B	46	ALA	0	0.083	0.054	20.707	0.736	0.736	0.000	0.000	0.000	0.000
45	B	47	ALA	0	-0.004	-0.023	16.807	0.837	0.837	0.000	0.000	0.000	0.000
46	B	48	LYS	1	0.936	0.962	15.788	-13.093	-13.093	0.000	0.000	0.000	0.000
47	B	49	ALA	0	0.054	0.023	16.178	1.050	1.050	0.000	0.000	0.000	0.000
48	B	50	LYS	1	0.912	0.965	14.254	-17.201	-17.201	0.000	0.000	0.000	0.000
49	B	51	ALA	0	0.038	0.021	11.610	1.447	1.447	0.000	0.000	0.000	0.000
50	B	52	ALA	0	-0.004	0.006	11.641	2.122	2.122	0.000	0.000	0.000	0.000
51	B	53	LEU	0	0.022	0.009	14.087	0.109	0.109	0.000	0.000	0.000	0.000
52	B	54	SER	0	-0.082	-0.049	8.978	1.318	1.318	0.000	0.000	0.000	0.000
53	B	55	ARG	1	0.890	0.949	8.692	-27.200	-27.200	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.887	0.930	11.093	-16.913	-16.913	0.000	0.000	0.000	0.000
55	B	57	PRO	0	0.029	0.025	12.658	0.213	0.213	0.000	0.000	0.000	0.000
56	B	58	GLU	-1	-0.829	-0.900	13.940	17.252	17.252	0.000	0.000	0.000	0.000
57	B	59	ARG	1	0.968	0.978	16.667	-15.378	-15.378	0.000	0.000	0.000	0.000
58	B	60	LYS	1	0.847	0.918	18.538	-12.174	-12.174	0.000	0.000	0.000	0.000
59	B	61	ALA	0	-0.007	-0.004	19.400	0.500	0.500	0.000	0.000	0.000	0.000
60	B	62	ASN	0	0.029	0.008	21.533	-0.145	-0.145	0.000	0.000	0.000	0.000
61	B	63	PRO	0	-0.036	0.005	21.773	-0.067	-0.067	0.000	0.000	0.000	0.000
62	B	64	LYS	1	0.874	0.915	23.803	-10.628	-10.628	0.000	0.000	0.000	0.000
63	B	65	PHE	0	-0.028	-0.012	22.692	0.444	0.444	0.000	0.000	0.000	0.000
64	B	66	GLY	0	0.045	0.007	27.839	-0.350	-0.350	0.000	0.000	0.000	0.000
65	B	67	GLU	-1	-0.868	-0.929	31.069	9.663	9.663	0.000	0.000	0.000	0.000
66	B	68	TRP	0	0.049	0.034	28.302	0.018	0.018	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.037	-0.022	27.728	0.563	0.563	0.000	0.000	0.000	0.000
68	B	70	VAL	0	0.028	0.016	25.947	-0.253	-0.253	0.000	0.000	0.000	0.000
69	B	71	GLU	-1	-0.814	-0.895	25.605	12.397	12.397	0.000	0.000	0.000	0.000
70	B	72	VAL	0	-0.061	-0.019	20.731	-0.025	-0.025	0.000	0.000	0.000	0.000
71	B	73	ILE	0	-0.003	-0.023	19.586	0.178	0.178	0.000	0.000	0.000	0.000
72	B	74	ASN	0	-0.036	-0.023	14.315	1.109	1.109	0.000	0.000	0.000	0.000
73	B	75	ASN	0	-0.010	-0.020	14.364	-0.251	-0.251	0.000	0.000	0.000	0.000
74	B	76	HIS	0	0.021	0.009	12.233	0.996	0.996	0.000	0.000	0.000	0.000
75	B	77	PHE	0	0.017	0.012	9.813	4.409	4.409	0.000	0.000	0.000	0.000
76	B	78	PRO	0	-0.010	-0.008	5.651	-2.525	-2.525	0.000	0.000	0.000	0.000
77	B	79	GLY	0	0.058	0.039	7.930	-1.698	-1.698	0.000	0.000	0.000	0.000
78	B	80	ASN	0	-0.022	-0.018	10.323	-1.666	-1.666	0.000	0.000	0.000	0.000
79	B	81	ARG	1	0.881	0.953	6.787	-40.630	-40.630	0.000	0.000	0.000	0.000
80	B	82	ASN	0	0.019	0.007	13.342	-1.503	-1.503	0.000	0.000	0.000	0.000
81	B	83	ASN	0	-0.069	-0.030	16.304	-0.924	-0.924	0.000	0.000	0.000	0.000
82	B	84	PRO	0	0.000	0.005	18.397	0.047	0.047	0.000	0.000	0.000	0.000
83	B	85	ILE	0	-0.038	-0.022	19.565	-0.182	-0.182	0.000	0.000	0.000	0.000
84	B	86	GLY	0	0.071	0.041	23.700	-0.281	-0.281	0.000	0.000	0.000	0.000
85	B	87	ASN	0	-0.089	-0.066	27.423	-0.048	-0.048	0.000	0.000	0.000	0.000
86	B	88	ASN	0	0.032	0.003	29.350	-0.126	-0.126	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.890	-0.922	25.147	12.224	12.224	0.000	0.000	0.000	0.000
88	B	90	LEU	0	0.021	0.019	25.021	0.051	0.051	0.000	0.000	0.000	0.000
89	B	91	THR	0	0.032	0.017	19.691	0.407	0.407	0.000	0.000	0.000	0.000
90	B	92	ILE	0	0.041	-0.001	18.330	-0.407	-0.407	0.000	0.000	0.000	0.000
91	B	93	HIS	0	-0.105	-0.062	19.791	0.160	0.160	0.000	0.000	0.000	0.000
92	B	94	ARG	1	0.877	0.933	21.562	-13.203	-13.203	0.000	0.000	0.000	0.000
93	B	95	LEU	0	0.044	0.041	23.881	-0.467	-0.467	0.000	0.000	0.000	0.000
94	B	96	SER	0	-0.026	-0.028	23.535	-0.434	-0.434	0.000	0.000	0.000	0.000
95	B	97	GLY	0	0.031	0.012	25.531	-0.365	-0.365	0.000	0.000	0.000	0.000
96	B	98	TYR	0	0.002	-0.014	27.790	-0.328	-0.328	0.000	0.000	0.000	0.000
97	B	99	LEU	0	0.019	0.003	27.546	-0.395	-0.395	0.000	0.000	0.000	0.000
98	B	100	ALA	0	-0.019	0.005	29.255	-0.318	-0.318	0.000	0.000	0.000	0.000
99	B	101	ARG	1	0.817	0.887	31.092	-9.327	-9.327	0.000	0.000	0.000	0.000
100	B	102	TRP	0	0.042	0.026	33.521	-0.122	-0.122	0.000	0.000	0.000	0.000
101	B	103	VAL	0	-0.012	-0.014	33.157	-0.241	-0.241	0.000	0.000	0.000	0.000
102	B	104	LEU	0	-0.040	-0.015	35.648	-0.217	-0.217	0.000	0.000	0.000	0.000
103	B	105	ASP	-1	-0.846	-0.914	37.531	8.296	8.296	0.000	0.000	0.000	0.000
104	B	106	GLN	0	-0.047	-0.025	38.314	-0.117	-0.117	0.000	0.000	0.000	0.000
105	B	107	TYR	0	-0.042	-0.025	39.719	-0.101	-0.101	0.000	0.000	0.000	0.000
106	B	108	ASN	0	-0.026	-0.034	40.983	-0.226	-0.226	0.000	0.000	0.000	0.000
107	B	109	GLU	-1	-0.908	-0.919	43.437	7.250	7.250	0.000	0.000	0.000	0.000
108	B	110	ASN	0	-0.079	-0.050	45.348	-0.303	-0.303	0.000	0.000	0.000	0.000
109	B	111	ASP	-1	-0.899	-0.947	47.000	6.654	6.654	0.000	0.000	0.000	0.000
110	B	112	ASP	-1	-0.879	-0.918	48.131	6.386	6.386	0.000	0.000	0.000	0.000
111	B	113	GLU	-1	-0.794	-0.895	47.207	7.012	7.012	0.000	0.000	0.000	0.000
112	B	114	SER	0	-0.083	-0.071	47.150	0.160	0.160	0.000	0.000	0.000	0.000
113	B	115	GLN	0	0.019	0.014	43.489	0.069	0.069	0.000	0.000	0.000	0.000
114	B	116	HIS	0	0.005	-0.010	42.706	0.258	0.258	0.000	0.000	0.000	0.000
115	B	117	GLU	-1	-0.864	-0.911	41.919	7.422	7.422	0.000	0.000	0.000	0.000
116	B	118	LEU	0	-0.015	0.013	40.682	0.234	0.234	0.000	0.000	0.000	0.000
117	B	119	ILE	0	-0.007	0.001	37.336	0.317	0.317	0.000	0.000	0.000	0.000
118	B	120	ARG	1	0.785	0.861	37.224	-7.084	-7.084	0.000	0.000	0.000	0.000
119	B	121	THR	0	-0.039	-0.018	37.065	0.197	0.197	0.000	0.000	0.000	0.000
120	B	122	THR	0	-0.087	-0.040	35.182	0.224	0.224	0.000	0.000	0.000	0.000
121	B	123	ILE	0	-0.024	-0.008	31.854	0.405	0.405	0.000	0.000	0.000	0.000
122	B	124	ILE	0	0.038	0.019	29.716	-0.073	-0.073	0.000	0.000	0.000	0.000
123	B	125	ASN	0	0.016	-0.001	27.272	0.853	0.853	0.000	0.000	0.000	0.000
124	B	126	PRO	0	0.012	-0.006	24.528	-0.083	-0.083	0.000	0.000	0.000	0.000
125	B	127	ILE	0	-0.009	-0.008	22.478	0.073	0.073	0.000	0.000	0.000	0.000
126	B	128	ALA	0	0.010	0.036	25.687	-0.047	-0.047	0.000	0.000	0.000	0.000
127	B	129	GLU	-1	-0.720	-0.831	29.342	9.575	9.575	0.000	0.000	0.000	0.000
128	B	130	SER	0	-0.156	-0.074	25.625	0.021	0.021	0.000	0.000	0.000	0.000
129	B	131	ASN	0	-0.061	-0.074	25.827	0.337	0.337	0.000	0.000	0.000	0.000
130	B	132	GLY	0	-0.013	0.004	29.470	-0.255	-0.255	0.000	0.000	0.000	0.000
131	B	133	VAL	0	-0.053	-0.023	32.027	-0.338	-0.338	0.000	0.000	0.000	0.000
132	B	134	GLY	0	0.088	0.041	33.005	0.231	0.231	0.000	0.000	0.000	0.000
133	B	135	TRP	0	0.031	-0.010	34.893	-0.108	-0.108	0.000	0.000	0.000	0.000
134	B	136	ASP	-1	-0.839	-0.913	37.457	8.103	8.103	0.000	0.000	0.000	0.000
135	B	137	SER	0	-0.081	-0.037	37.005	-0.138	-0.138	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.017	0.010	39.161	-0.082	-0.082	0.000	0.000	0.000	0.000
137	B	139	PRO	0	0.037	0.022	37.496	0.295	0.295	0.000	0.000	0.000	0.000
138	B	140	GLU	-1	-0.789	-0.890	35.935	8.368	8.368	0.000	0.000	0.000	0.000
139	B	141	ILE	0	-0.008	0.009	34.675	0.383	0.383	0.000	0.000	0.000	0.000
140	B	142	TYR	0	-0.047	-0.034	32.411	0.494	0.494	0.000	0.000	0.000	0.000
141	B	143	LEU	0	0.021	-0.003	31.377	0.486	0.486	0.000	0.000	0.000	0.000
142	B	144	SER	0	0.004	-0.021	30.100	0.374	0.374	0.000	0.000	0.000	0.000
143	B	145	PHE	0	-0.051	-0.023	27.458	0.519	0.519	0.000	0.000	0.000	0.000
144	B	146	PHE	0	-0.046	0.007	25.693	0.681	0.681	0.000	0.000	0.000	0.000
145	B	147	PRO	0	-0.034	-0.016	21.377	0.081	0.081	0.000	0.000	0.000	0.000
146	B	148	GLY	0	0.015	0.005	23.943	-0.111	-0.111	0.000	0.000	0.000	0.000
147	B	149	THR	0	0.040	0.010	25.279	-0.343	-0.343	0.000	0.000	0.000	0.000
148	B	150	GLU	-1	-0.807	-0.908	24.149	13.007	13.007	0.000	0.000	0.000	0.000
149	B	151	MET	0	-0.109	-0.032	26.812	-0.037	-0.037	0.000	0.000	0.000	0.000
150	B	152	PHE	0	0.006	0.005	29.557	-0.235	-0.235	0.000	0.000	0.000	0.000
151	B	153	LEU	0	0.006	0.008	30.695	-0.201	-0.201	0.000	0.000	0.000	0.000
152	B	154	GLU	-1	-0.867	-0.918	33.931	7.845	7.845	0.000	0.000	0.000	0.000
153	B	155	THR	0	0.028	0.019	35.656	-0.068	-0.068	0.000	0.000	0.000	0.000
154	B	156	PHE	0	-0.002	0.002	32.278	-0.079	-0.079	0.000	0.000	0.000	0.000
155	B	157	LYS	1	0.910	0.935	35.671	-7.722	-7.722	0.000	0.000	0.000	0.000
156	B	158	PHE	0	-0.014	-0.032	34.676	-0.072	-0.072	0.000	0.000	0.000	0.000
157	B	159	TYR	0	-0.031	-0.017	33.664	0.243	0.243	0.000	0.000	0.000	0.000
158	B	160	PRO	0	0.001	0.009	28.982	0.227	0.227	0.000	0.000	0.000	0.000
159	B	161	LEU	0	-0.048	-0.016	28.856	0.453	0.453	0.000	0.000	0.000	0.000
160	B	162	THR	0	0.024	-0.007	30.249	0.335	0.335	0.000	0.000	0.000	0.000
161	B	163	ILE	0	0.036	0.031	27.908	0.091	0.091	0.000	0.000	0.000	0.000
162	B	164	GLY	0	-0.014	-0.008	26.768	0.277	0.277	0.000	0.000	0.000	0.000
163	B	165	ILE	0	0.012	-0.009	27.504	0.234	0.234	0.000	0.000	0.000	0.000
164	B	166	HIS	0	-0.022	-0.006	30.087	-0.037	-0.037	0.000	0.000	0.000	0.000
165	B	167	ARG	1	0.942	0.958	23.917	-12.855	-12.855	0.000	0.000	0.000	0.000
166	B	168	VAL	0	-0.036	-0.010	24.829	0.252	0.252	0.000	0.000	0.000	0.000
167	B	169	LYS	1	0.832	0.897	27.043	-9.170	-9.170	0.000	0.000	0.000	0.000
168	B	170	GLN	0	-0.016	0.009	28.963	-0.243	-0.243	0.000	0.000	0.000	0.000
169	B	171	GLY	0	-0.012	0.001	25.640	0.093	0.093	0.000	0.000	0.000	0.000
170	B	172	MET	0	-0.061	-0.011	24.249	0.464	0.464	0.000	0.000	0.000	0.000
171	B	173	MET	0	-0.078	-0.031	21.386	0.667	0.667	0.000	0.000	0.000	0.000
172	B	174	ASP	-1	-0.734	-0.859	17.593	17.249	17.249	0.000	0.000	0.000	0.000
173	B	175	PRO	0	0.043	-0.005	20.671	0.082	0.082	0.000	0.000	0.000	0.000
174	B	176	GLN	0	-0.077	-0.036	16.194	-0.374	-0.374	0.000	0.000	0.000	0.000
175	B	177	TYR	0	-0.064	-0.038	14.486	0.059	0.059	0.000	0.000	0.000	0.000
176	B	178	LEU	0	0.008	0.011	20.770	-0.323	-0.323	0.000	0.000	0.000	0.000
177	B	179	LYS	1	0.980	0.997	21.709	-15.049	-15.049	0.000	0.000	0.000	0.000
178	B	180	LYS	1	0.898	0.940	18.694	-16.845	-16.845	0.000	0.000	0.000	0.000
179	B	181	ALA	0	0.092	0.040	24.147	-0.343	-0.343	0.000	0.000	0.000	0.000
180	B	182	LEU	0	0.017	0.010	27.452	-0.375	-0.375	0.000	0.000	0.000	0.000
181	B	183	ARG	1	0.885	0.953	23.502	-13.473	-13.473	0.000	0.000	0.000	0.000
182	B	184	GLN	0	-0.043	0.000	26.531	-0.362	-0.362	0.000	0.000	0.000	0.000
183	B	185	ARG	1	0.879	0.931	30.691	-9.586	-9.586	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.064	-0.047	34.313	0.118	0.118	0.000	0.000	0.000	0.000
185	B	187	GLY	0	0.087	0.048	36.839	-0.257	-0.257	0.000	0.000	0.000	0.000
186	B	188	THR	0	-0.028	-0.018	38.545	0.106	0.106	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.056	-0.016	39.035	-0.106	-0.106	0.000	0.000	0.000	0.000
188	B	190	THR	0	0.053	0.002	35.190	0.161	0.161	0.000	0.000	0.000	0.000
189	B	191	ALA	0	0.077	0.039	32.800	-0.173	-0.173	0.000	0.000	0.000	0.000
190	B	192	ASP	-1	-0.888	-0.956	34.917	9.146	9.146	0.000	0.000	0.000	0.000
191	B	193	LYS	1	0.900	0.969	37.142	-8.048	-8.048	0.000	0.000	0.000	0.000
192	B	194	TRP	0	-0.020	-0.029	32.416	-0.240	-0.240	0.000	0.000	0.000	0.000
193	B	195	MET	0	-0.018	-0.021	33.669	0.034	0.034	0.000	0.000	0.000	0.000
194	B	196	SER	0	-0.024	0.007	37.756	-0.157	-0.157	0.000	0.000	0.000	0.000
195	B	197	GLN	0	0.006	-0.004	41.245	-0.064	-0.064	0.000	0.000	0.000	0.000
196	B	198	LYS	1	0.912	0.973	40.129	-7.775	-7.775	0.000	0.000	0.000	0.000
197	B	199	VAL	0	0.062	0.030	40.151	0.157	0.157	0.000	0.000	0.000	0.000
198	B	200	ALA	0	0.017	0.002	41.113	0.087	0.087	0.000	0.000	0.000	0.000
199	B	201	ALA	0	-0.008	-0.014	41.844	0.019	0.019	0.000	0.000	0.000	0.000
200	B	202	ILE	0	0.029	0.026	36.229	0.092	0.092	0.000	0.000	0.000	0.000
201	B	203	ALA	0	0.021	0.009	38.434	0.137	0.137	0.000	0.000	0.000	0.000
202	B	204	LYS	1	0.809	0.896	40.184	-7.592	-7.592	0.000	0.000	0.000	0.000
203	B	205	SER	0	0.042	0.020	36.878	0.121	0.121	0.000	0.000	0.000	0.000
204	B	206	LEU	0	-0.030	-0.023	34.295	0.150	0.150	0.000	0.000	0.000	0.000
205	B	207	LYS	1	0.956	0.977	37.170	-7.531	-7.531	0.000	0.000	0.000	0.000
206	B	208	ASP	-1	-0.734	-0.832	38.913	7.833	7.833	0.000	0.000	0.000	0.000
207	B	209	VAL	0	0.023	0.008	32.942	0.074	0.074	0.000	0.000	0.000	0.000
208	B	210	GLU	-1	-0.867	-0.925	35.438	9.132	9.132	0.000	0.000	0.000	0.000
209	B	211	GLN	0	-0.068	-0.019	36.878	-0.068	-0.068	0.000	0.000	0.000	0.000
210	B	212	LEU	0	-0.015	0.012	34.038	-0.128	-0.128	0.000	0.000	0.000	0.000
211	B	213	LYS	1	0.887	0.934	36.983	-8.067	-8.067	0.000	0.000	0.000	0.000
212	B	214	TRP	0	-0.024	-0.015	28.486	0.477	0.477	0.000	0.000	0.000	0.000
213	B	215	GLY	0	-0.004	0.009	33.150	-0.039	-0.039	0.000	0.000	0.000	0.000
214	B	216	LYS	1	0.908	0.914	24.828	-12.257	-12.257	0.000	0.000	0.000	0.000
215	B	217	GLY	0	-0.038	0.023	28.925	0.074	0.074	0.000	0.000	0.000	0.000
216	B	218	GLY	0	0.021	0.004	29.528	-0.298	-0.298	0.000	0.000	0.000	0.000
217	B	219	LEU	0	0.019	-0.007	32.696	0.034	0.034	0.000	0.000	0.000	0.000
218	B	220	SER	0	0.021	0.010	35.660	-0.158	-0.158	0.000	0.000	0.000	0.000
219	B	221	ASP	-1	-0.757	-0.879	38.184	7.977	7.977	0.000	0.000	0.000	0.000
220	B	222	THR	0	-0.014	-0.019	41.299	-0.103	-0.103	0.000	0.000	0.000	0.000
221	B	223	ALA	0	0.011	0.011	39.634	-0.160	-0.160	0.000	0.000	0.000	0.000
222	B	224	LYS	1	0.882	0.944	38.100	-8.406	-8.406	0.000	0.000	0.000	0.000
223	B	225	THR	0	0.027	0.005	42.616	-0.144	-0.144	0.000	0.000	0.000	0.000
224	B	226	PHE	0	-0.024	-0.005	43.812	-0.188	-0.188	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.039	0.017	40.077	-0.141	-0.141	0.000	0.000	0.000	0.000
226	B	228	GLN	0	0.016	0.024	44.739	-0.031	-0.031	0.000	0.000	0.000	0.000
227	B	229	LYS	1	0.898	0.941	47.188	-6.567	-6.567	0.000	0.000	0.000	0.000
228	B	230	PHE	0	-0.042	-0.019	46.594	-0.134	-0.134	0.000	0.000	0.000	0.000
229	B	231	GLY	0	-0.005	0.020	47.914	0.017	0.017	0.000	0.000	0.000	0.000
230	B	232	ILE	0	-0.011	-0.014	41.641	0.107	0.107	0.000	0.000	0.000	0.000
231	B	233	ARG	1	0.919	0.961	40.081	-6.869	-6.869	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:ASP)