FMO DATABASE

FMODB ID: 49V4N

Calculation Name: 3UC4-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UC4

Chain ID: B

ChEMBL ID:

UniProt ID: Q940H6

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	280
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3977995.614312
FMO2-HF: Nuclear repulsion	3864918.493407
FMO2-HF: Total energy	-113077.120904
FMO2-MP2: Total energy	-113404.551827

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:12:LEU)

Summations of interaction energy for fragment #1(B:12:LEU)

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.
-10.158	-0.633	5.434	-4.349	-10.61	-0.016

Interaction energy analysis for fragmet #1(B:12:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.017

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	14	ILE	0	0.029	0.008	3.377	-1.880	0.319	0.042	-1.176	-1.064	0.003
4	B	15	MET	0	-0.009	0.009	5.915	0.165	0.165	0.000	0.000	0.000	0.000
5	B	16	HIS	0	-0.001	0.002	7.091	0.021	0.021	0.000	0.000	0.000	0.000
6	B	17	ASP	-1	-0.757	-0.878	10.271	-0.189	-0.189	0.000	0.000	0.000	0.000
7	B	18	SER	0	0.007	-0.023	12.539	0.025	0.025	0.000	0.000	0.000	0.000
8	B	19	ASP	-1	-0.951	-0.946	13.678	-0.196	-0.196	0.000	0.000	0.000	0.000
9	B	20	ARG	1	0.729	0.854	14.442	0.122	0.122	0.000	0.000	0.000	0.000
10	B	21	TYR	0	-0.044	-0.047	11.323	0.057	0.057	0.000	0.000	0.000	0.000
11	B	22	GLU	-1	-0.778	-0.858	12.308	-0.242	-0.242	0.000	0.000	0.000	0.000
12	B	23	LEU	0	-0.005	-0.025	5.815	0.056	0.056	0.000	0.000	0.000	0.000
13	B	24	VAL	0	-0.024	0.008	9.235	0.006	0.006	0.000	0.000	0.000	0.000
14	B	25	LYS	1	0.894	0.917	7.642	-0.040	-0.040	0.000	0.000	0.000	0.000
15	B	26	ASP	-1	-0.749	-0.818	2.845	-3.222	-1.803	0.448	-0.647	-1.219	-0.005
16	B	27	ILE	0	-0.066	-0.036	3.975	-0.127	0.005	-0.001	-0.018	-0.113	0.000
17	B	28	GLY	0	0.054	0.005	4.218	0.246	0.429	-0.001	-0.023	-0.160	0.000
18	B	29	SER	0	-0.029	-0.010	6.812	-0.072	-0.072	0.000	0.000	0.000	0.000
19	B	30	GLY	0	0.086	0.050	9.595	0.000	0.000	0.000	0.000	0.000	0.000
20	B	31	ASN	0	0.021	-0.009	11.455	0.081	0.081	0.000	0.000	0.000	0.000
21	B	32	PHE	0	0.045	0.029	7.944	0.001	0.001	0.000	0.000	0.000	0.000
22	B	33	GLY	0	0.009	0.014	7.675	0.200	0.200	0.000	0.000	0.000	0.000
23	B	34	VAL	0	-0.017	-0.015	2.313	-0.760	-0.302	0.927	-0.239	-1.146	0.000
24	B	35	ALA	0	-0.042	-0.007	3.274	-0.802	0.131	0.106	-0.305	-0.734	-0.002
25	B	36	ARG	1	0.775	0.847	2.445	-0.270	1.916	1.612	-0.976	-2.823	-0.009
26	B	37	LEU	0	-0.003	0.009	4.085	-0.111	-0.023	0.006	-0.029	-0.066	0.000
27	B	38	MET	0	-0.023	-0.013	7.509	-0.178	-0.178	0.000	0.000	0.000	0.000
28	B	39	ARG	1	0.792	0.870	9.868	0.175	0.175	0.000	0.000	0.000	0.000
29	B	40	ASP	-1	-0.773	-0.868	13.678	-0.060	-0.060	0.000	0.000	0.000	0.000
30	B	41	LYN	0	-0.042	-0.031	15.324	0.019	0.019	0.000	0.000	0.000	0.000
31	B	42	GLN	0	-0.082	-0.051	17.709	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	43	SER	0	-0.059	-0.069	19.493	0.004	0.004	0.000	0.000	0.000	0.000
33	B	44	ASN	0	-0.039	-0.004	18.576	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	45	GLU	-1	-0.789	-0.849	16.233	0.036	0.036	0.000	0.000	0.000	0.000
35	B	46	LEU	0	0.002	-0.006	13.053	-0.016	-0.016	0.000	0.000	0.000	0.000
36	B	47	VAL	0	-0.017	-0.014	10.283	0.026	0.026	0.000	0.000	0.000	0.000
37	B	48	ALA	0	-0.013	-0.007	8.145	-0.014	-0.014	0.000	0.000	0.000	0.000
38	B	49	VAL	0	0.009	0.005	4.989	-0.015	-0.015	0.000	0.000	0.000	0.000
39	B	50	LYS	1	0.839	0.906	4.449	-1.417	-1.215	-0.001	-0.010	-0.191	0.000
40	B	51	TYR	0	0.003	-0.019	2.239	-2.700	-1.367	2.298	-0.898	-2.733	-0.003
41	B	52	ILE	0	-0.041	-0.027	4.410	0.372	0.536	-0.001	-0.006	-0.157	0.000
42	B	53	GLU	-1	-0.872	-0.921	7.146	0.064	0.064	0.000	0.000	0.000	0.000
43	B	54	ARG	1	0.787	0.890	8.503	0.105	0.105	0.000	0.000	0.000	0.000
44	B	55	GLY	0	0.049	0.029	11.548	-0.076	-0.076	0.000	0.000	0.000	0.000
45	B	56	GLU	-1	-0.909	-0.945	14.420	0.358	0.358	0.000	0.000	0.000	0.000
46	B	57	LYS	1	0.841	0.915	10.849	-0.438	-0.438	0.000	0.000	0.000	0.000
47	B	58	ILE	0	-0.020	-0.017	13.294	-0.035	-0.035	0.000	0.000	0.000	0.000
48	B	59	ALA	0	0.054	0.033	15.909	-0.035	-0.035	0.000	0.000	0.000	0.000
49	B	60	ALA	0	-0.013	-0.014	17.954	0.019	0.019	0.000	0.000	0.000	0.000
50	B	61	ASN	0	0.027	0.007	14.714	-0.044	-0.044	0.000	0.000	0.000	0.000
51	B	62	VAL	0	0.040	0.020	12.476	0.026	0.026	0.000	0.000	0.000	0.000
52	B	63	LYS	1	0.933	0.976	15.680	-0.188	-0.188	0.000	0.000	0.000	0.000
53	B	64	ARG	1	0.826	0.874	18.457	-0.310	-0.310	0.000	0.000	0.000	0.000
54	B	65	GLU	-1	-0.785	-0.846	15.445	0.305	0.305	0.000	0.000	0.000	0.000
55	B	66	ILE	0	0.057	0.038	13.523	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	67	ILE	0	-0.021	-0.007	16.608	-0.025	-0.025	0.000	0.000	0.000	0.000
57	B	68	ASN	0	-0.041	-0.037	19.632	-0.035	-0.035	0.000	0.000	0.000	0.000
58	B	69	HIS	0	0.038	0.038	14.114	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	70	ARG	1	0.855	0.921	18.526	-0.129	-0.129	0.000	0.000	0.000	0.000
60	B	71	SER	0	-0.091	-0.056	20.170	-0.022	-0.022	0.000	0.000	0.000	0.000
61	B	72	LEU	0	-0.003	0.018	19.914	-0.015	-0.015	0.000	0.000	0.000	0.000
62	B	73	ARG	1	0.878	0.911	19.603	-0.142	-0.142	0.000	0.000	0.000	0.000
63	B	74	HIS	0	0.031	0.028	24.372	0.000	0.000	0.000	0.000	0.000	0.000
64	B	75	PRO	0	0.042	0.013	23.727	0.013	0.013	0.000	0.000	0.000	0.000
65	B	76	ASN	0	-0.029	-0.032	23.056	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	77	ILE	0	-0.004	0.017	19.672	0.011	0.011	0.000	0.000	0.000	0.000
67	B	78	VAL	0	-0.001	0.010	14.225	-0.017	-0.017	0.000	0.000	0.000	0.000
68	B	79	ARG	1	0.765	0.854	16.989	-0.113	-0.113	0.000	0.000	0.000	0.000
69	B	80	PHE	0	0.026	0.021	14.382	0.006	0.006	0.000	0.000	0.000	0.000
70	B	81	LYS	1	0.816	0.897	14.313	-0.082	-0.082	0.000	0.000	0.000	0.000
71	B	82	GLU	-1	-0.762	-0.843	13.495	-0.032	-0.032	0.000	0.000	0.000	0.000
72	B	83	VAL	0	-0.056	-0.034	11.863	0.068	0.068	0.000	0.000	0.000	0.000
73	B	84	ILE	0	0.022	0.023	10.682	-0.045	-0.045	0.000	0.000	0.000	0.000
74	B	85	LEU	0	-0.009	-0.004	11.064	0.070	0.070	0.000	0.000	0.000	0.000
75	B	86	THR	0	-0.008	0.008	7.802	-0.130	-0.130	0.000	0.000	0.000	0.000
76	B	87	PRO	0	0.029	-0.002	10.736	0.062	0.062	0.000	0.000	0.000	0.000
77	B	88	THR	0	0.020	0.012	8.055	0.046	0.046	0.000	0.000	0.000	0.000
78	B	89	HIS	0	-0.016	-0.029	4.666	0.209	0.437	-0.001	-0.022	-0.204	0.000
79	B	90	LEU	0	0.037	0.037	8.337	-0.107	-0.107	0.000	0.000	0.000	0.000
80	B	91	ALA	0	0.013	-0.002	7.048	0.265	0.265	0.000	0.000	0.000	0.000
81	B	92	ILE	0	0.008	0.009	7.968	-0.150	-0.150	0.000	0.000	0.000	0.000
82	B	93	VAL	0	0.020	0.015	8.910	0.131	0.131	0.000	0.000	0.000	0.000
83	B	94	MET	0	-0.062	-0.023	9.746	-0.021	-0.021	0.000	0.000	0.000	0.000
84	B	95	GLU	-1	-0.701	-0.817	12.314	0.149	0.149	0.000	0.000	0.000	0.000
85	B	96	TYR	0	0.006	0.002	10.606	0.060	0.060	0.000	0.000	0.000	0.000
86	B	97	ALA	0	-0.031	-0.014	13.166	-0.038	-0.038	0.000	0.000	0.000	0.000
87	B	98	SER	0	-0.008	-0.017	15.105	0.014	0.014	0.000	0.000	0.000	0.000
88	B	99	GLY	0	-0.016	-0.006	15.998	-0.021	-0.021	0.000	0.000	0.000	0.000
89	B	100	GLY	0	0.014	0.026	17.404	-0.011	-0.011	0.000	0.000	0.000	0.000
90	B	101	GLU	-1	-0.969	-1.010	17.902	0.281	0.281	0.000	0.000	0.000	0.000
91	B	102	LEU	0	-0.015	-0.024	20.092	-0.020	-0.020	0.000	0.000	0.000	0.000
92	B	103	PHE	0	0.035	0.012	22.837	-0.017	-0.017	0.000	0.000	0.000	0.000
93	B	104	GLU	-1	-0.789	-0.890	19.193	0.177	0.177	0.000	0.000	0.000	0.000
94	B	105	ARG	1	0.844	0.922	23.513	-0.110	-0.110	0.000	0.000	0.000	0.000
95	B	106	ILE	0	-0.016	-0.008	25.621	-0.011	-0.011	0.000	0.000	0.000	0.000
96	B	107	CYS	0	-0.059	-0.032	26.185	-0.007	-0.007	0.000	0.000	0.000	0.000
97	B	108	ASN	0	-0.070	-0.049	24.407	-0.015	-0.015	0.000	0.000	0.000	0.000
98	B	109	ALA	0	-0.015	0.007	28.445	-0.008	-0.008	0.000	0.000	0.000	0.000
99	B	110	GLY	0	-0.028	0.009	31.225	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	111	ARG	1	0.849	0.910	33.124	-0.068	-0.068	0.000	0.000	0.000	0.000
101	B	112	PHE	0	0.008	0.011	27.731	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	113	SER	0	0.030	0.015	33.972	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	114	GLU	-1	-0.702	-0.823	36.060	0.069	0.069	0.000	0.000	0.000	0.000
104	B	115	ASP	-1	-0.821	-0.904	37.210	0.062	0.062	0.000	0.000	0.000	0.000
105	B	116	GLU	-1	-0.821	-0.887	30.749	0.087	0.087	0.000	0.000	0.000	0.000
106	B	117	ALA	0	0.027	-0.001	32.417	0.006	0.006	0.000	0.000	0.000	0.000
107	B	118	ARG	1	0.782	0.869	33.087	-0.060	-0.060	0.000	0.000	0.000	0.000
108	B	119	PHE	0	0.029	0.026	29.021	0.004	0.004	0.000	0.000	0.000	0.000
109	B	120	PHE	0	-0.012	-0.009	26.724	0.005	0.005	0.000	0.000	0.000	0.000
110	B	121	PHE	0	0.022	0.001	29.445	0.007	0.007	0.000	0.000	0.000	0.000
111	B	122	GLN	0	-0.036	-0.035	31.771	0.005	0.005	0.000	0.000	0.000	0.000
112	B	123	GLN	0	0.047	0.024	27.188	0.008	0.008	0.000	0.000	0.000	0.000
113	B	124	LEU	0	-0.019	0.003	26.036	0.006	0.006	0.000	0.000	0.000	0.000
114	B	125	ILE	0	0.012	0.002	28.317	0.006	0.006	0.000	0.000	0.000	0.000
115	B	126	SER	0	-0.032	-0.018	30.133	0.002	0.002	0.000	0.000	0.000	0.000
116	B	127	GLY	0	0.025	0.010	26.544	0.000	0.000	0.000	0.000	0.000	0.000
117	B	128	VAL	0	0.055	0.021	26.876	0.006	0.006	0.000	0.000	0.000	0.000
118	B	129	SER	0	-0.009	-0.004	28.181	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	130	TYR	0	-0.002	0.006	25.045	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	131	CYS	0	-0.048	-0.023	24.689	0.004	0.004	0.000	0.000	0.000	0.000
121	B	132	HIS	0	-0.066	-0.060	26.804	-0.008	-0.008	0.000	0.000	0.000	0.000
122	B	133	ALA	0	-0.040	-0.008	29.927	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	134	MET	0	-0.038	-0.006	25.914	-0.008	-0.008	0.000	0.000	0.000	0.000
124	B	135	GLN	0	-0.070	-0.035	25.173	0.002	0.002	0.000	0.000	0.000	0.000
125	B	136	VAL	0	-0.003	0.005	27.364	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	137	CYS	0	-0.055	-0.027	25.770	-0.006	-0.006	0.000	0.000	0.000	0.000
127	B	138	HIS	0	-0.033	-0.035	26.187	0.011	0.011	0.000	0.000	0.000	0.000
128	B	139	ARG	1	0.920	0.938	20.118	-0.234	-0.234	0.000	0.000	0.000	0.000
129	B	140	ASP	-1	-0.827	-0.899	17.820	0.371	0.371	0.000	0.000	0.000	0.000
130	B	141	LEU	0	-0.002	-0.014	19.601	0.028	0.028	0.000	0.000	0.000	0.000
131	B	142	LYS	1	0.793	0.898	15.105	-0.426	-0.426	0.000	0.000	0.000	0.000
132	B	143	LEU	0	0.000	0.005	20.651	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	144	GLU	-1	-0.844	-0.906	20.934	0.270	0.270	0.000	0.000	0.000	0.000
134	B	145	ASN	0	-0.054	-0.037	18.134	0.016	0.016	0.000	0.000	0.000	0.000
135	B	146	THR	0	-0.067	-0.040	18.914	0.013	0.013	0.000	0.000	0.000	0.000
136	B	147	LEU	0	-0.005	-0.002	14.902	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	148	LEU	0	0.002	0.012	19.306	-0.020	-0.020	0.000	0.000	0.000	0.000
138	B	149	ASP	-1	-0.790	-0.889	18.634	0.130	0.130	0.000	0.000	0.000	0.000
139	B	150	GLY	0	0.014	-0.005	19.260	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	151	SER	0	-0.064	-0.019	20.596	-0.019	-0.019	0.000	0.000	0.000	0.000
141	B	152	PRO	0	0.009	-0.008	23.936	0.003	0.003	0.000	0.000	0.000	0.000
142	B	153	ALA	0	-0.018	-0.002	27.080	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	154	PRO	0	-0.015	0.003	24.559	0.004	0.004	0.000	0.000	0.000	0.000
144	B	155	ARG	1	0.871	0.926	23.023	-0.103	-0.103	0.000	0.000	0.000	0.000
145	B	156	LEU	0	-0.015	0.000	22.685	0.012	0.012	0.000	0.000	0.000	0.000
146	B	157	LYS	1	0.751	0.861	18.613	-0.172	-0.172	0.000	0.000	0.000	0.000
147	B	158	ILE	0	0.039	0.021	19.916	0.017	0.017	0.000	0.000	0.000	0.000
148	B	159	CYS	0	-0.020	-0.013	15.796	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	160	ASP	-1	-0.855	-0.911	17.303	0.289	0.289	0.000	0.000	0.000	0.000
150	B	161	PHE	0	0.043	0.001	13.011	0.018	0.018	0.000	0.000	0.000	0.000
151	B	162	GLY	0	0.092	0.057	14.521	-0.017	-0.017	0.000	0.000	0.000	0.000
152	B	163	TYR	0	-0.091	-0.070	9.416	0.195	0.195	0.000	0.000	0.000	0.000
153	B	175	SER	0	-0.009	-0.017	13.798	-0.024	-0.024	0.000	0.000	0.000	0.000
154	B	176	THR	0	-0.022	-0.015	15.003	0.041	0.041	0.000	0.000	0.000	0.000
155	B	177	VAL	0	-0.006	0.007	17.279	-0.008	-0.008	0.000	0.000	0.000	0.000
156	B	178	GLY	0	0.082	0.026	21.072	0.008	0.008	0.000	0.000	0.000	0.000
157	B	179	THR	0	-0.062	-0.029	23.685	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	180	PRO	0	0.026	-0.015	27.503	0.003	0.003	0.000	0.000	0.000	0.000
159	B	181	ALA	0	-0.012	-0.011	29.410	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	182	TYR	0	0.013	-0.015	26.798	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	183	ILE	0	-0.057	-0.015	28.195	0.001	0.001	0.000	0.000	0.000	0.000
162	B	184	ALA	0	0.034	0.028	30.616	-0.009	-0.009	0.000	0.000	0.000	0.000
163	B	185	PRO	0	0.019	0.002	33.698	0.003	0.003	0.000	0.000	0.000	0.000
164	B	186	GLU	-1	-0.767	-0.876	35.082	0.121	0.121	0.000	0.000	0.000	0.000
165	B	187	VAL	0	-0.026	-0.012	30.044	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	188	LEU	0	-0.043	-0.012	32.668	0.004	0.004	0.000	0.000	0.000	0.000
167	B	189	LEU	0	-0.050	-0.019	34.959	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	190	LYS	1	0.918	0.963	36.135	-0.106	-0.106	0.000	0.000	0.000	0.000
169	B	191	LYS	1	0.859	0.928	32.059	-0.140	-0.140	0.000	0.000	0.000	0.000
170	B	192	GLU	-1	-0.824	-0.911	32.873	0.143	0.143	0.000	0.000	0.000	0.000
171	B	193	TYR	0	-0.035	-0.016	28.569	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	194	ASP	-1	-0.833	-0.914	33.466	0.127	0.127	0.000	0.000	0.000	0.000
173	B	195	GLY	0	0.026	0.003	30.164	0.000	0.000	0.000	0.000	0.000	0.000
174	B	196	LYS	1	0.910	0.959	30.843	-0.123	-0.123	0.000	0.000	0.000	0.000
175	B	197	VAL	0	-0.005	-0.003	32.289	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	198	ALA	0	0.027	0.022	30.959	-0.003	-0.003	0.000	0.000	0.000	0.000
177	B	199	ASP	-1	-0.790	-0.876	27.981	0.176	0.176	0.000	0.000	0.000	0.000
178	B	200	VAL	0	-0.016	0.002	30.267	0.000	0.000	0.000	0.000	0.000	0.000
179	B	201	TRP	0	0.016	0.001	32.125	-0.008	-0.008	0.000	0.000	0.000	0.000
180	B	202	SER	0	0.013	-0.003	28.054	-0.003	-0.003	0.000	0.000	0.000	0.000
181	B	203	CYS	0	-0.045	-0.021	29.901	0.002	0.002	0.000	0.000	0.000	0.000
182	B	204	GLY	0	0.026	0.012	31.043	-0.005	-0.005	0.000	0.000	0.000	0.000
183	B	205	VAL	0	-0.028	-0.013	29.902	-0.006	-0.006	0.000	0.000	0.000	0.000
184	B	206	THR	0	0.025	0.014	27.183	0.000	0.000	0.000	0.000	0.000	0.000
185	B	207	LEU	0	-0.031	-0.006	29.758	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	208	TYR	0	0.038	0.016	33.036	-0.008	-0.008	0.000	0.000	0.000	0.000
187	B	209	VAL	0	-0.003	0.007	28.751	-0.005	-0.005	0.000	0.000	0.000	0.000
188	B	210	MET	0	-0.042	0.005	29.784	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	211	LEU	0	0.006	0.010	31.986	-0.006	-0.006	0.000	0.000	0.000	0.000
190	B	212	VAL	0	-0.046	-0.028	35.182	-0.007	-0.007	0.000	0.000	0.000	0.000
191	B	213	GLY	0	0.040	0.026	32.660	-0.005	-0.005	0.000	0.000	0.000	0.000
192	B	214	ALA	0	-0.046	-0.017	32.004	0.006	0.006	0.000	0.000	0.000	0.000
193	B	215	TYR	0	0.035	-0.004	26.004	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	216	PRO	0	-0.035	-0.010	32.779	-0.004	-0.004	0.000	0.000	0.000	0.000
195	B	217	PHE	0	0.025	0.005	34.610	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	218	GLU	-1	-0.831	-0.901	30.249	0.155	0.155	0.000	0.000	0.000	0.000
197	B	219	ASP	-1	-0.829	-0.880	34.535	0.088	0.088	0.000	0.000	0.000	0.000
198	B	220	PRO	0	0.032	0.011	34.327	0.006	0.006	0.000	0.000	0.000	0.000
199	B	221	GLU	-1	-0.920	-0.955	34.884	0.080	0.080	0.000	0.000	0.000	0.000
200	B	222	GLU	-1	-0.851	-0.902	35.994	0.093	0.093	0.000	0.000	0.000	0.000
201	B	223	PRO	0	0.036	0.012	30.823	0.004	0.004	0.000	0.000	0.000	0.000
202	B	224	LYS	1	0.926	0.960	27.286	-0.165	-0.165	0.000	0.000	0.000	0.000
203	B	225	ASN	0	-0.043	-0.013	32.489	0.004	0.004	0.000	0.000	0.000	0.000
204	B	226	PHE	0	0.052	0.003	28.588	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	227	ARG	1	0.969	0.992	33.980	-0.095	-0.095	0.000	0.000	0.000	0.000
206	B	228	LYS	1	0.802	0.887	37.437	-0.093	-0.093	0.000	0.000	0.000	0.000
207	B	229	THR	0	0.041	0.023	32.835	-0.006	-0.006	0.000	0.000	0.000	0.000
208	B	230	ILE	0	0.017	0.004	32.713	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	231	HIS	0	-0.026	-0.006	36.393	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	232	ARG	1	0.840	0.903	38.328	-0.100	-0.100	0.000	0.000	0.000	0.000
211	B	233	ILE	0	-0.009	0.014	33.360	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	234	LEU	0	-0.036	-0.021	37.666	-0.003	-0.003	0.000	0.000	0.000	0.000
213	B	235	ASN	0	-0.102	-0.050	40.144	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	236	VAL	0	-0.032	-0.018	40.078	-0.004	-0.004	0.000	0.000	0.000	0.000
215	B	237	GLN	0	-0.023	-0.010	41.469	-0.002	-0.002	0.000	0.000	0.000	0.000
216	B	238	TYR	0	0.032	0.009	39.334	0.004	0.004	0.000	0.000	0.000	0.000
217	B	239	ALA	0	-0.012	-0.020	40.881	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	240	ILE	0	-0.014	0.005	39.503	0.002	0.002	0.000	0.000	0.000	0.000
219	B	241	PRO	0	0.020	0.023	40.565	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	242	ASP	-1	-0.868	-0.943	43.527	0.058	0.058	0.000	0.000	0.000	0.000
221	B	243	TYR	0	-0.025	-0.010	38.900	-0.003	-0.003	0.000	0.000	0.000	0.000
222	B	244	VAL	0	-0.075	-0.044	39.542	0.000	0.000	0.000	0.000	0.000	0.000
223	B	245	HIS	0	-0.004	-0.001	42.401	0.001	0.001	0.000	0.000	0.000	0.000
224	B	246	ILE	0	-0.030	-0.022	40.304	0.002	0.002	0.000	0.000	0.000	0.000
225	B	247	SER	0	-0.029	-0.028	43.123	-0.002	-0.002	0.000	0.000	0.000	0.000
226	B	248	PRO	0	0.003	-0.006	44.865	0.003	0.003	0.000	0.000	0.000	0.000
227	B	249	GLU	-1	-0.822	-0.921	44.617	0.057	0.057	0.000	0.000	0.000	0.000
228	B	250	CYS	0	0.000	0.014	39.289	0.004	0.004	0.000	0.000	0.000	0.000
229	B	251	ARG	1	0.991	0.993	41.587	-0.061	-0.061	0.000	0.000	0.000	0.000
230	B	252	HIS	0	-0.010	0.025	43.716	0.004	0.004	0.000	0.000	0.000	0.000
231	B	253	LEU	0	0.035	0.022	37.984	0.001	0.001	0.000	0.000	0.000	0.000
232	B	254	ILE	0	0.043	0.016	38.110	0.004	0.004	0.000	0.000	0.000	0.000
233	B	255	SER	0	-0.046	-0.037	40.139	0.002	0.002	0.000	0.000	0.000	0.000
234	B	256	ARG	1	0.848	0.921	41.847	-0.071	-0.071	0.000	0.000	0.000	0.000
235	B	257	ILE	0	-0.005	0.018	35.563	0.002	0.002	0.000	0.000	0.000	0.000
236	B	258	PHE	0	-0.039	-0.021	34.910	0.004	0.004	0.000	0.000	0.000	0.000
237	B	259	VAL	0	0.003	0.005	39.585	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	260	ALA	0	0.052	0.018	40.137	0.004	0.004	0.000	0.000	0.000	0.000
239	B	261	ASP	-1	-0.821	-0.908	40.354	0.086	0.086	0.000	0.000	0.000	0.000
240	B	262	PRO	0	0.038	0.005	38.174	-0.002	-0.002	0.000	0.000	0.000	0.000
241	B	263	ALA	0	-0.029	-0.012	40.046	0.000	0.000	0.000	0.000	0.000	0.000
242	B	264	LYS	1	0.814	0.892	43.007	-0.076	-0.076	0.000	0.000	0.000	0.000
243	B	265	ARG	1	0.689	0.834	35.644	-0.114	-0.114	0.000	0.000	0.000	0.000
244	B	266	ILE	0	-0.017	0.007	38.741	0.000	0.000	0.000	0.000	0.000	0.000
245	B	267	SER	0	0.012	-0.037	37.673	0.006	0.006	0.000	0.000	0.000	0.000
246	B	268	ILE	0	0.057	0.014	32.343	-0.004	-0.004	0.000	0.000	0.000	0.000
247	B	269	PRO	0	-0.021	-0.015	35.880	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	270	GLU	-1	-0.802	-0.861	38.551	0.075	0.075	0.000	0.000	0.000	0.000
249	B	271	ILE	0	0.002	-0.004	35.771	-0.003	-0.003	0.000	0.000	0.000	0.000
250	B	272	ARG	1	0.854	0.912	34.646	-0.088	-0.088	0.000	0.000	0.000	0.000
251	B	273	ASN	0	-0.069	-0.039	38.508	-0.006	-0.006	0.000	0.000	0.000	0.000
252	B	274	HIS	0	-0.012	0.008	41.013	-0.003	-0.003	0.000	0.000	0.000	0.000
253	B	275	GLU	-1	-0.827	-0.922	42.039	0.054	0.054	0.000	0.000	0.000	0.000
254	B	276	TRP	0	-0.044	-0.045	36.307	0.000	0.000	0.000	0.000	0.000	0.000
255	B	277	PHE	0	0.014	0.017	34.276	0.002	0.002	0.000	0.000	0.000	0.000
256	B	278	LEU	0	0.026	0.010	38.572	0.000	0.000	0.000	0.000	0.000	0.000
257	B	279	LYS	1	0.814	0.910	41.138	-0.058	-0.058	0.000	0.000	0.000	0.000
258	B	280	ASN	0	-0.031	-0.028	39.906	0.001	0.001	0.000	0.000	0.000	0.000
259	B	281	LEU	0	0.008	0.024	35.612	0.002	0.002	0.000	0.000	0.000	0.000
260	B	282	PRO	0	-0.013	0.002	34.011	-0.004	-0.004	0.000	0.000	0.000	0.000
261	B	283	ALA	0	0.055	0.005	35.805	0.004	0.004	0.000	0.000	0.000	0.000
262	B	284	ASP	-1	-0.871	-0.930	32.564	0.065	0.065	0.000	0.000	0.000	0.000
263	B	285	LEU	0	-0.036	-0.014	30.205	0.006	0.006	0.000	0.000	0.000	0.000
264	B	286	MET	0	-0.037	0.004	33.276	0.004	0.004	0.000	0.000	0.000	0.000
265	B	287	ASN	0	-0.020	0.006	32.401	0.002	0.002	0.000	0.000	0.000	0.000
266	B	303	GLN	0	0.051	0.030	16.533	0.025	0.025	0.000	0.000	0.000	0.000
267	B	304	SER	0	-0.031	-0.050	21.448	0.019	0.019	0.000	0.000	0.000	0.000
268	B	305	ILE	0	0.012	-0.020	22.162	0.008	0.008	0.000	0.000	0.000	0.000
269	B	306	GLU	-1	-0.924	-0.953	22.866	0.037	0.037	0.000	0.000	0.000	0.000
270	B	307	GLU	-1	-0.777	-0.862	20.075	0.029	0.029	0.000	0.000	0.000	0.000
271	B	308	ILE	0	-0.037	-0.008	17.206	0.007	0.007	0.000	0.000	0.000	0.000
272	B	309	MET	0	-0.006	-0.018	18.639	0.020	0.020	0.000	0.000	0.000	0.000
273	B	310	GLN	0	-0.011	0.004	20.195	0.004	0.004	0.000	0.000	0.000	0.000
274	B	311	ILE	0	0.037	0.017	14.784	0.002	0.002	0.000	0.000	0.000	0.000
275	B	312	ILE	0	-0.040	-0.029	14.901	0.015	0.015	0.000	0.000	0.000	0.000
276	B	313	ALA	0	0.001	-0.003	16.493	0.014	0.014	0.000	0.000	0.000	0.000
277	B	314	GLU	-1	-0.827	-0.885	16.889	-0.041	-0.041	0.000	0.000	0.000	0.000
278	B	315	ALA	0	0.009	0.000	13.107	-0.018	-0.018	0.000	0.000	0.000	0.000
279	B	316	THR	0	-0.015	-0.016	14.525	0.022	0.022	0.000	0.000	0.000	0.000
280	B	317	VAL	0	-0.098	-0.045	16.147	-0.054	-0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:12:LEU)