FMO DATABASE

FMODB ID: R9KG8

Calculation Name: 5D1Q-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5D1Q

Chain ID: C

ChEMBL ID:

UniProt ID: Q2FZF0

Base Structure: X-ray

Registration Date: 2023-06-26

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2327874.001565
FMO2-HF: Nuclear repulsion	2241474.88207
FMO2-HF: Total energy	-86399.119494
FMO2-MP2: Total energy	-86651.210463

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(C:1:GLU)

Summations of interaction energy for fragment #1(C:1:GLU)

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.
2.1	4.296	0.192	-1.059	-1.329	0.001

Interaction energy analysis for fragmet #1(C:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.945 / q_NPA : -0.989

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	C	3	GLN	0	-0.044	-0.008	2.886	-4.187	-2.072	0.194	-1.009	-1.300	0.001
4	C	4	LEU	0	0.001	0.000	6.125	-1.147	-1.147	0.000	0.000	0.000	0.000
5	C	5	VAL	0	-0.001	-0.006	9.793	-0.155	-0.155	0.000	0.000	0.000	0.000
6	C	6	GLU	-1	-0.765	-0.875	12.308	16.732	16.732	0.000	0.000	0.000	0.000
7	C	7	SER	0	-0.045	-0.027	15.776	-0.357	-0.357	0.000	0.000	0.000	0.000
8	C	8	GLY	0	0.052	0.015	18.973	-0.095	-0.095	0.000	0.000	0.000	0.000
9	C	9	GLY	0	0.018	0.019	21.847	-0.365	-0.365	0.000	0.000	0.000	0.000
10	C	10	GLY	0	-0.019	-0.016	23.512	-0.125	-0.125	0.000	0.000	0.000	0.000
11	C	11	LEU	0	-0.049	-0.024	26.944	0.002	0.002	0.000	0.000	0.000	0.000
12	C	12	VAL	0	-0.003	0.005	30.478	-0.130	-0.130	0.000	0.000	0.000	0.000
13	C	13	GLN	0	0.038	0.010	33.178	-0.188	-0.188	0.000	0.000	0.000	0.000
14	C	14	PRO	0	0.002	-0.015	35.841	0.142	0.142	0.000	0.000	0.000	0.000
15	C	15	GLY	0	-0.028	-0.008	37.153	-0.163	-0.163	0.000	0.000	0.000	0.000
16	C	16	GLY	0	-0.024	-0.004	35.247	-0.022	-0.022	0.000	0.000	0.000	0.000
17	C	17	SER	0	-0.009	-0.044	32.178	-0.031	-0.031	0.000	0.000	0.000	0.000
18	C	18	LEU	0	-0.063	-0.020	25.348	-0.117	-0.117	0.000	0.000	0.000	0.000
19	C	19	THR	0	-0.009	-0.023	25.045	0.010	0.010	0.000	0.000	0.000	0.000
20	C	20	LEU	0	-0.044	-0.003	21.024	0.181	0.181	0.000	0.000	0.000	0.000
21	C	21	SER	0	-0.037	-0.028	19.694	0.024	0.024	0.000	0.000	0.000	0.000
22	C	22	CYS	0	-0.055	-0.030	14.126	-0.023	-0.023	0.000	0.000	0.000	0.000
23	C	23	ALA	0	0.025	0.027	13.595	-0.160	-0.160	0.000	0.000	0.000	0.000
24	C	24	ALA	0	0.003	-0.008	10.463	0.668	0.668	0.000	0.000	0.000	0.000
25	C	25	SER	0	0.003	-0.018	6.714	-1.502	-1.502	0.000	0.000	0.000	0.000
26	C	26	GLY	0	0.050	0.022	4.524	1.105	1.071	-0.001	-0.044	0.079	0.000
27	C	27	LEU	0	-0.034	-0.014	4.955	4.007	4.122	-0.001	-0.006	-0.108	0.000
28	C	28	ILE	0	0.025	0.014	7.737	-1.621	-1.621	0.000	0.000	0.000	0.000
29	C	29	PHE	0	0.061	0.045	11.360	-1.068	-1.068	0.000	0.000	0.000	0.000
30	C	30	SER	0	-0.027	-0.027	13.419	-0.699	-0.699	0.000	0.000	0.000	0.000
31	C	31	ASP	-1	-0.912	-0.949	14.678	17.357	17.357	0.000	0.000	0.000	0.000
32	C	32	SER	0	-0.033	-0.017	12.108	0.135	0.135	0.000	0.000	0.000	0.000
33	C	33	THR	0	-0.023	-0.006	14.436	-1.009	-1.009	0.000	0.000	0.000	0.000
34	C	34	MET	0	0.005	0.027	13.313	1.213	1.213	0.000	0.000	0.000	0.000
35	C	35	HIS	0	-0.007	-0.028	16.841	-1.743	-1.743	0.000	0.000	0.000	0.000
36	C	36	TRP	0	0.011	0.018	17.470	0.590	0.590	0.000	0.000	0.000	0.000
37	C	37	VAL	0	-0.013	-0.005	18.636	-0.627	-0.627	0.000	0.000	0.000	0.000
38	C	38	ARG	1	0.765	0.867	19.960	-9.888	-9.888	0.000	0.000	0.000	0.000
39	C	39	GLN	0	0.010	0.009	20.955	0.433	0.433	0.000	0.000	0.000	0.000
40	C	40	ALA	0	0.040	0.033	23.674	-0.021	-0.021	0.000	0.000	0.000	0.000
41	C	41	SER	0	0.007	-0.021	26.356	0.259	0.259	0.000	0.000	0.000	0.000
42	C	42	GLY	0	0.013	0.016	26.688	-0.314	-0.314	0.000	0.000	0.000	0.000
43	C	43	ARG	1	0.891	0.953	26.880	-9.411	-9.411	0.000	0.000	0.000	0.000
44	C	44	GLY	0	0.046	0.020	25.194	0.340	0.340	0.000	0.000	0.000	0.000
45	C	45	LEU	0	0.001	0.006	19.430	-0.124	-0.124	0.000	0.000	0.000	0.000
46	C	46	GLU	-1	-0.831	-0.902	23.270	9.678	9.678	0.000	0.000	0.000	0.000
47	C	47	TRP	0	0.001	0.001	21.060	-0.142	-0.142	0.000	0.000	0.000	0.000
48	C	48	VAL	0	-0.006	-0.010	22.941	-0.553	-0.553	0.000	0.000	0.000	0.000
49	C	49	ALA	0	0.002	-0.008	23.023	-0.539	-0.539	0.000	0.000	0.000	0.000
50	C	50	ARG	1	0.801	0.881	20.817	-11.833	-11.833	0.000	0.000	0.000	0.000
51	C	51	ILE	0	-0.037	-0.018	20.278	-0.732	-0.732	0.000	0.000	0.000	0.000
52	C	52	ARG	1	0.797	0.878	19.983	-11.427	-11.427	0.000	0.000	0.000	0.000
53	C	52	SER	0	0.096	0.055	19.232	-0.340	-0.340	0.000	0.000	0.000	0.000
54	C	52	LYS	1	0.951	0.956	20.754	-12.039	-12.039	0.000	0.000	0.000	0.000
55	C	52	ALA	0	-0.010	0.006	22.565	-0.532	-0.532	0.000	0.000	0.000	0.000
56	C	52	ASN	0	-0.056	-0.037	23.645	-0.051	-0.051	0.000	0.000	0.000	0.000
57	C	52	ASN	0	0.007	-0.001	21.715	-0.103	-0.103	0.000	0.000	0.000	0.000
58	C	52	TYR	0	0.036	0.016	22.526	0.187	0.187	0.000	0.000	0.000	0.000
59	C	52	ALA	0	0.067	0.035	22.125	-0.054	-0.054	0.000	0.000	0.000	0.000
60	C	52	THR	0	-0.002	-0.008	23.881	-0.341	-0.341	0.000	0.000	0.000	0.000
61	C	52	SER	0	-0.024	-0.018	27.687	-0.032	-0.032	0.000	0.000	0.000	0.000
62	C	52	SER	0	-0.006	-0.011	31.031	-0.205	-0.205	0.000	0.000	0.000	0.000
63	C	53	ASP	-1	-0.783	-0.865	26.445	11.137	11.137	0.000	0.000	0.000	0.000
64	C	54	LYS	1	0.915	0.983	27.970	-9.331	-9.331	0.000	0.000	0.000	0.000
65	C	55	SER	0	-0.001	0.017	29.195	-0.063	-0.063	0.000	0.000	0.000	0.000
66	C	56	ALA	0	0.033	0.028	25.827	0.310	0.310	0.000	0.000	0.000	0.000
67	C	57	THR	0	-0.007	0.002	24.699	0.376	0.376	0.000	0.000	0.000	0.000
68	C	58	ALA	0	-0.033	-0.018	26.049	-0.358	-0.358	0.000	0.000	0.000	0.000
69	C	59	TYR	0	0.021	0.017	26.320	0.337	0.337	0.000	0.000	0.000	0.000
70	C	60	LEU	0	0.008	0.025	27.521	-0.324	-0.324	0.000	0.000	0.000	0.000
71	C	61	ALA	0	0.004	-0.014	29.271	-0.202	-0.202	0.000	0.000	0.000	0.000
72	C	62	SER	0	-0.002	0.002	31.378	-0.149	-0.149	0.000	0.000	0.000	0.000
73	C	63	VAL	0	0.031	0.020	28.171	-0.158	-0.158	0.000	0.000	0.000	0.000
74	C	64	LYS	1	0.966	0.984	31.666	-8.728	-8.728	0.000	0.000	0.000	0.000
75	C	65	GLY	0	-0.014	-0.005	33.254	-0.208	-0.208	0.000	0.000	0.000	0.000
76	C	66	ARG	1	0.700	0.840	32.409	-8.873	-8.873	0.000	0.000	0.000	0.000
77	C	67	PHE	0	0.047	0.025	26.983	0.060	0.060	0.000	0.000	0.000	0.000
78	C	68	THR	0	-0.067	-0.041	28.229	-0.247	-0.247	0.000	0.000	0.000	0.000
79	C	69	ILE	0	-0.004	0.009	20.806	0.082	0.082	0.000	0.000	0.000	0.000
80	C	70	SER	0	-0.032	-0.023	23.393	-0.180	-0.180	0.000	0.000	0.000	0.000
81	C	71	ARG	1	0.783	0.865	17.110	-15.171	-15.171	0.000	0.000	0.000	0.000
82	C	72	ASP	-1	-0.777	-0.843	19.818	12.537	12.537	0.000	0.000	0.000	0.000
83	C	73	ASP	-1	-0.848	-0.933	17.975	15.387	15.387	0.000	0.000	0.000	0.000
84	C	74	SER	0	-0.100	-0.061	18.194	0.355	0.355	0.000	0.000	0.000	0.000
85	C	75	LYS	1	0.851	0.900	17.746	-13.269	-13.269	0.000	0.000	0.000	0.000
86	C	76	ASP	-1	-0.863	-0.911	13.118	19.825	19.825	0.000	0.000	0.000	0.000
87	C	77	THR	0	-0.012	-0.009	14.392	0.267	0.267	0.000	0.000	0.000	0.000
88	C	78	THR	0	-0.052	-0.036	16.340	-0.596	-0.596	0.000	0.000	0.000	0.000
89	C	79	PHE	0	0.000	-0.017	18.758	0.103	0.103	0.000	0.000	0.000	0.000
90	C	80	LEU	0	-0.018	-0.016	21.645	-0.063	-0.063	0.000	0.000	0.000	0.000
91	C	81	GLU	-1	-0.780	-0.840	23.959	9.569	9.569	0.000	0.000	0.000	0.000
92	C	82	MET	0	-0.063	-0.030	25.785	0.081	0.081	0.000	0.000	0.000	0.000
93	C	82	SER	0	0.053	0.008	29.098	-0.252	-0.252	0.000	0.000	0.000	0.000
94	C	82	SER	0	0.000	-0.009	32.932	-0.089	-0.089	0.000	0.000	0.000	0.000
95	C	82	LEU	0	-0.013	0.015	29.797	-0.041	-0.041	0.000	0.000	0.000	0.000
96	C	83	LYS	1	0.860	0.916	33.469	-8.500	-8.500	0.000	0.000	0.000	0.000
97	C	84	ILE	0	0.044	0.027	33.317	0.210	0.210	0.000	0.000	0.000	0.000
98	C	85	GLU	-1	-0.838	-0.913	32.890	8.318	8.318	0.000	0.000	0.000	0.000
99	C	86	ASP	-1	-0.767	-0.852	29.533	9.271	9.271	0.000	0.000	0.000	0.000
100	C	87	THR	0	-0.034	-0.009	28.236	0.365	0.365	0.000	0.000	0.000	0.000
101	C	88	ALA	0	-0.040	-0.017	24.789	-0.071	-0.071	0.000	0.000	0.000	0.000
102	C	89	VAL	0	-0.001	0.014	19.438	-0.032	-0.032	0.000	0.000	0.000	0.000
103	C	90	TYR	0	0.001	-0.039	20.580	-0.095	-0.095	0.000	0.000	0.000	0.000
104	C	91	TYR	0	0.014	-0.008	15.169	0.301	0.301	0.000	0.000	0.000	0.000
105	C	93	ILE	0	-0.017	-0.014	13.295	0.819	0.819	0.000	0.000	0.000	0.000
106	C	94	ALA	0	0.026	0.006	11.234	-0.725	-0.725	0.000	0.000	0.000	0.000
107	C	95	SER	0	-0.035	-0.025	12.486	0.455	0.455	0.000	0.000	0.000	0.000
108	C	96	SER	0	-0.035	-0.007	9.601	0.456	0.456	0.000	0.000	0.000	0.000
109	C	97	THR	0	-0.012	-0.008	11.858	-0.586	-0.586	0.000	0.000	0.000	0.000
110	C	98	THR	0	-0.019	-0.010	10.093	-1.049	-1.049	0.000	0.000	0.000	0.000
111	C	99	GLY	0	0.044	0.009	13.270	-0.437	-0.437	0.000	0.000	0.000	0.000
112	C	100	TRP	0	-0.004	0.003	16.791	-0.213	-0.213	0.000	0.000	0.000	0.000
113	C	100	TYR	0	-0.036	-0.015	19.969	-0.764	-0.764	0.000	0.000	0.000	0.000
114	C	100	VAL	0	0.006	0.006	19.483	0.793	0.793	0.000	0.000	0.000	0.000
115	C	100	ARG	1	0.747	0.850	12.989	-20.705	-20.705	0.000	0.000	0.000	0.000
116	C	100	GLU	-1	-0.782	-0.893	17.628	13.646	13.646	0.000	0.000	0.000	0.000
117	C	100	ASP	-1	-0.838	-0.893	15.944	15.835	15.835	0.000	0.000	0.000	0.000
118	C	100	PHE	0	-0.016	-0.012	15.413	0.210	0.210	0.000	0.000	0.000	0.000
119	C	101	ASP	-1	-0.748	-0.858	10.677	21.769	21.769	0.000	0.000	0.000	0.000
120	C	102	TYR	0	0.025	0.011	6.386	2.568	2.568	0.000	0.000	0.000	0.000
121	C	103	TRP	0	-0.034	-0.032	9.295	-2.824	-2.824	0.000	0.000	0.000	0.000
122	C	104	GLY	0	0.043	0.047	9.128	1.856	1.856	0.000	0.000	0.000	0.000
123	C	105	HIS	0	-0.062	-0.044	11.064	0.220	0.220	0.000	0.000	0.000	0.000
124	C	106	GLY	0	0.009	0.008	13.608	-0.376	-0.376	0.000	0.000	0.000	0.000
125	C	107	THR	0	-0.032	-0.004	17.034	-0.544	-0.544	0.000	0.000	0.000	0.000
126	C	108	LEU	0	-0.026	-0.017	19.498	-0.192	-0.192	0.000	0.000	0.000	0.000
127	C	109	VAL	0	0.045	0.026	23.062	-0.109	-0.109	0.000	0.000	0.000	0.000
128	C	110	THR	0	-0.064	-0.047	26.027	-0.126	-0.126	0.000	0.000	0.000	0.000
129	C	111	VAL	0	0.033	0.029	29.579	-0.073	-0.073	0.000	0.000	0.000	0.000
130	C	112	SER	0	0.013	-0.001	32.913	-0.194	-0.194	0.000	0.000	0.000	0.000
131	C	113	SER	0	0.059	0.031	36.062	0.038	0.038	0.000	0.000	0.000	0.000
132	C	114	ALA	0	-0.085	-0.036	37.696	-0.025	-0.025	0.000	0.000	0.000	0.000
133	C	119	SER	0	0.004	-0.006	39.360	-0.033	-0.033	0.000	0.000	0.000	0.000
134	C	120	THR	0	-0.021	-0.012	36.164	0.026	0.026	0.000	0.000	0.000	0.000
135	C	121	LYS	1	0.837	0.923	38.267	-6.890	-6.890	0.000	0.000	0.000	0.000
136	C	122	GLY	0	0.044	0.024	38.655	0.188	0.188	0.000	0.000	0.000	0.000
137	C	123	PRO	0	-0.071	-0.022	38.376	-0.131	-0.131	0.000	0.000	0.000	0.000
138	C	124	SER	0	0.023	-0.006	40.955	-0.117	-0.117	0.000	0.000	0.000	0.000
139	C	125	VAL	0	-0.010	0.006	41.843	0.052	0.052	0.000	0.000	0.000	0.000
140	C	126	PHE	0	-0.005	-0.007	44.483	-0.169	-0.169	0.000	0.000	0.000	0.000
141	C	127	PRO	0	0.021	0.015	45.856	0.141	0.141	0.000	0.000	0.000	0.000
142	C	128	LEU	0	-0.052	-0.021	44.035	-0.066	-0.066	0.000	0.000	0.000	0.000
143	C	129	ALA	0	0.048	0.016	47.996	0.063	0.063	0.000	0.000	0.000	0.000
144	C	130	PRO	0	0.008	0.003	50.385	0.033	0.033	0.000	0.000	0.000	0.000
145	C	131	SER	0	-0.027	-0.009	51.472	-0.127	-0.127	0.000	0.000	0.000	0.000
146	C	132	SER	0	0.011	-0.002	53.363	-0.019	-0.019	0.000	0.000	0.000	0.000
147	C	133	LYS	1	0.912	0.968	55.851	-5.447	-5.447	0.000	0.000	0.000	0.000
148	C	134	SER	0	0.093	0.047	54.537	0.081	0.081	0.000	0.000	0.000	0.000
149	C	135	THR	0	-0.009	-0.008	55.606	0.028	0.028	0.000	0.000	0.000	0.000
150	C	136	SER	0	-0.052	-0.030	51.927	0.017	0.017	0.000	0.000	0.000	0.000
151	C	137	GLY	0	0.032	0.023	51.542	0.071	0.071	0.000	0.000	0.000	0.000
152	C	138	GLY	0	0.011	0.021	52.269	-0.050	-0.050	0.000	0.000	0.000	0.000
153	C	139	THR	0	-0.022	-0.020	46.700	0.022	0.022	0.000	0.000	0.000	0.000
154	C	140	ALA	0	0.009	0.013	49.080	-0.052	-0.052	0.000	0.000	0.000	0.000
155	C	141	ALA	0	0.010	-0.004	45.432	0.142	0.142	0.000	0.000	0.000	0.000
156	C	142	LEU	0	0.008	0.018	45.036	-0.161	-0.161	0.000	0.000	0.000	0.000
157	C	143	GLY	0	0.037	0.002	43.426	0.182	0.182	0.000	0.000	0.000	0.000
158	C	144	CYS	0	-0.078	-0.006	40.611	0.025	0.025	0.000	0.000	0.000	0.000
159	C	145	LEU	0	0.021	0.023	41.634	0.173	0.173	0.000	0.000	0.000	0.000
160	C	146	VAL	0	-0.003	-0.012	37.731	-0.098	-0.098	0.000	0.000	0.000	0.000
161	C	147	LYS	1	0.908	0.918	39.696	-6.373	-6.373	0.000	0.000	0.000	0.000
162	C	148	ASP	-1	-0.809	-0.864	41.367	6.527	6.527	0.000	0.000	0.000	0.000
163	C	149	TYR	0	-0.055	-0.051	33.605	-0.191	-0.191	0.000	0.000	0.000	0.000
164	C	150	PHE	0	0.068	0.037	33.926	0.118	0.118	0.000	0.000	0.000	0.000
165	C	151	PRO	0	0.036	0.030	31.436	-0.168	-0.168	0.000	0.000	0.000	0.000
166	C	152	GLU	-1	-0.781	-0.874	29.585	8.763	8.763	0.000	0.000	0.000	0.000
167	C	153	PRO	0	-0.016	-0.006	27.727	0.096	0.096	0.000	0.000	0.000	0.000
168	C	154	VAL	0	-0.012	-0.012	30.127	-0.263	-0.263	0.000	0.000	0.000	0.000
169	C	155	THR	0	-0.056	-0.032	30.882	0.311	0.311	0.000	0.000	0.000	0.000
170	C	156	VAL	0	0.009	-0.007	32.870	-0.250	-0.250	0.000	0.000	0.000	0.000
171	C	157	SER	0	-0.037	-0.017	34.254	0.191	0.191	0.000	0.000	0.000	0.000
172	C	158	TRP	0	0.054	0.012	36.293	-0.283	-0.283	0.000	0.000	0.000	0.000
173	C	159	ASN	0	0.008	-0.009	39.353	0.106	0.106	0.000	0.000	0.000	0.000
174	C	160	SER	0	-0.020	-0.007	39.087	0.042	0.042	0.000	0.000	0.000	0.000
175	C	161	GLY	0	0.042	0.024	36.282	0.189	0.189	0.000	0.000	0.000	0.000
176	C	162	ALA	0	-0.037	-0.004	36.774	0.117	0.117	0.000	0.000	0.000	0.000
177	C	163	LEU	0	-0.018	0.000	38.904	-0.071	-0.071	0.000	0.000	0.000	0.000
178	C	164	THR	0	0.026	0.003	33.967	0.064	0.064	0.000	0.000	0.000	0.000
179	C	165	SER	0	0.013	0.003	36.384	0.064	0.064	0.000	0.000	0.000	0.000
180	C	166	GLY	0	0.043	0.018	37.478	-0.192	-0.192	0.000	0.000	0.000	0.000
181	C	167	VAL	0	-0.028	-0.010	35.974	-0.152	-0.152	0.000	0.000	0.000	0.000
182	C	168	HIS	0	-0.014	0.000	34.990	0.284	0.284	0.000	0.000	0.000	0.000
183	C	169	THR	0	0.003	0.001	33.383	-0.315	-0.315	0.000	0.000	0.000	0.000
184	C	170	PHE	0	-0.004	0.012	33.278	0.245	0.245	0.000	0.000	0.000	0.000
185	C	171	PRO	0	0.027	0.006	30.866	0.026	0.026	0.000	0.000	0.000	0.000
186	C	172	ALA	0	-0.004	0.002	32.462	-0.261	-0.261	0.000	0.000	0.000	0.000
187	C	173	VAL	0	-0.007	-0.006	33.827	0.140	0.140	0.000	0.000	0.000	0.000
188	C	174	LEU	0	-0.023	-0.014	33.921	-0.141	-0.141	0.000	0.000	0.000	0.000
189	C	175	GLN	0	-0.044	-0.029	36.658	-0.197	-0.197	0.000	0.000	0.000	0.000
190	C	176	SER	0	0.031	0.005	40.157	0.085	0.085	0.000	0.000	0.000	0.000
191	C	177	SER	0	-0.007	-0.002	42.385	-0.006	-0.006	0.000	0.000	0.000	0.000
192	C	178	GLY	0	0.035	0.023	39.005	-0.032	-0.032	0.000	0.000	0.000	0.000
193	C	179	LEU	0	-0.036	-0.013	38.330	0.138	0.138	0.000	0.000	0.000	0.000
194	C	180	TYR	0	0.030	0.016	31.483	-0.055	-0.055	0.000	0.000	0.000	0.000
195	C	181	SER	0	-0.002	-0.007	37.394	-0.249	-0.249	0.000	0.000	0.000	0.000
196	C	182	LEU	0	-0.004	0.021	33.725	0.097	0.097	0.000	0.000	0.000	0.000
197	C	183	SER	0	-0.007	-0.014	37.549	-0.244	-0.244	0.000	0.000	0.000	0.000
198	C	184	SER	0	0.008	0.006	36.942	0.168	0.168	0.000	0.000	0.000	0.000
199	C	185	VAL	0	0.021	0.000	38.880	-0.230	-0.230	0.000	0.000	0.000	0.000
200	C	186	VAL	0	0.024	0.012	39.630	0.195	0.195	0.000	0.000	0.000	0.000
201	C	187	THR	0	-0.017	-0.001	41.799	-0.151	-0.151	0.000	0.000	0.000	0.000
202	C	188	VAL	0	0.017	0.007	43.566	0.108	0.108	0.000	0.000	0.000	0.000
203	C	189	PRO	0	0.046	0.009	46.289	-0.102	-0.102	0.000	0.000	0.000	0.000
204	C	190	SER	0	0.011	0.004	49.375	-0.049	-0.049	0.000	0.000	0.000	0.000
205	C	191	SER	0	-0.023	-0.013	52.473	-0.058	-0.058	0.000	0.000	0.000	0.000
206	C	192	SER	0	-0.029	-0.019	50.115	-0.055	-0.055	0.000	0.000	0.000	0.000
207	C	193	LEU	0	-0.007	0.005	50.829	0.089	0.089	0.000	0.000	0.000	0.000
208	C	194	GLY	0	0.018	0.019	52.721	-0.006	-0.006	0.000	0.000	0.000	0.000
209	C	195	THR	0	-0.015	-0.013	52.071	-0.044	-0.044	0.000	0.000	0.000	0.000
210	C	196	GLN	0	0.016	0.016	46.864	0.037	0.037	0.000	0.000	0.000	0.000
211	C	197	THR	0	0.030	0.023	48.840	-0.100	-0.100	0.000	0.000	0.000	0.000
212	C	198	TYR	0	-0.022	-0.022	45.239	0.179	0.179	0.000	0.000	0.000	0.000
213	C	199	ILE	0	-0.004	-0.013	43.556	-0.110	-0.110	0.000	0.000	0.000	0.000
214	C	201	ASN	0	-0.046	-0.049	38.478	-0.105	-0.105	0.000	0.000	0.000	0.000
215	C	202	VAL	0	0.027	0.015	37.565	0.236	0.236	0.000	0.000	0.000	0.000
216	C	203	ASN	0	-0.009	-0.017	33.131	-0.233	-0.233	0.000	0.000	0.000	0.000
217	C	204	HIS	1	0.841	0.889	34.202	-7.863	-7.863	0.000	0.000	0.000	0.000
218	C	205	LYS	1	1.035	1.012	28.903	-9.452	-9.452	0.000	0.000	0.000	0.000
219	C	206	PRO	0	0.005	0.004	31.287	-0.092	-0.092	0.000	0.000	0.000	0.000
220	C	207	SER	0	0.029	0.022	33.800	-0.032	-0.032	0.000	0.000	0.000	0.000
221	C	208	ASN	0	-0.031	-0.018	36.641	-0.181	-0.181	0.000	0.000	0.000	0.000
222	C	209	THR	0	-0.001	0.027	38.141	-0.135	-0.135	0.000	0.000	0.000	0.000
223	C	210	LYS	1	0.893	0.935	38.424	-7.034	-7.034	0.000	0.000	0.000	0.000
224	C	211	VAL	0	-0.020	-0.014	40.336	-0.176	-0.176	0.000	0.000	0.000	0.000
225	C	212	ASP	-1	-0.801	-0.873	41.531	7.146	7.146	0.000	0.000	0.000	0.000
226	C	213	LYS	1	0.889	0.948	43.622	-6.305	-6.305	0.000	0.000	0.000	0.000
227	C	214	LYS	1	0.868	0.929	45.461	-5.586	-5.586	0.000	0.000	0.000	0.000
228	C	215	VAL	0	-0.044	-0.026	45.799	-0.047	-0.047	0.000	0.000	0.000	0.000
229	C	216	GLU	-1	-0.817	-0.902	48.924	5.592	5.592	0.000	0.000	0.000	0.000
230	C	217	PRO	0	0.004	0.008	52.260	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:1:GLU)