FMO DATABASE

FMODB ID: 664KZ

Calculation Name: 3MH9-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MH9

Chain ID: C

ChEMBL ID:

UniProt ID: P9WK45

Base Structure: X-ray

Registration Date: 2023-03-14

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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2071965.003851
FMO2-HF: Nuclear repulsion	1997562.260678
FMO2-HF: Total energy	-74402.743173
FMO2-MP2: Total energy	-74623.474642

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:34:SER)

Summations of interaction energy for fragment #1(C:34: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.
-5.925	-2.949	2.437	-2.185	-3.227	0.002

Interaction energy analysis for fragmet #1(C:34:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.005

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	36	GLY	0	0.016	0.010	3.794	-1.807	-0.384	-0.018	-0.600	-0.805	0.002
4	C	37	PRO	0	0.019	0.002	4.185	-0.061	-0.055	-0.001	-0.029	0.025	0.000
5	C	38	LEU	0	-0.004	0.010	4.754	0.162	0.229	-0.001	-0.013	-0.053	0.000
6	C	39	PRO	0	0.002	0.014	7.351	-0.166	-0.166	0.000	0.000	0.000	0.000
7	C	40	ASP	-1	-0.879	-0.944	11.027	0.155	0.155	0.000	0.000	0.000	0.000
8	C	41	ALA	0	-0.018	-0.026	13.564	-0.002	-0.002	0.000	0.000	0.000	0.000
9	C	42	LYS	1	0.951	0.973	14.660	-0.066	-0.066	0.000	0.000	0.000	0.000
10	C	43	PRO	0	0.093	0.046	16.788	-0.010	-0.010	0.000	0.000	0.000	0.000
11	C	44	LEU	0	0.058	0.040	11.815	-0.003	-0.003	0.000	0.000	0.000	0.000
12	C	45	VAL	0	0.008	0.000	16.203	-0.017	-0.017	0.000	0.000	0.000	0.000
13	C	46	GLU	-1	-0.949	-0.954	18.169	0.027	0.027	0.000	0.000	0.000	0.000
14	C	47	GLU	-1	-0.911	-0.977	17.553	0.060	0.060	0.000	0.000	0.000	0.000
15	C	48	ALA	0	0.047	0.015	17.249	-0.008	-0.008	0.000	0.000	0.000	0.000
16	C	49	THR	0	-0.067	-0.033	19.353	-0.012	-0.012	0.000	0.000	0.000	0.000
17	C	50	ALA	0	-0.021	-0.011	22.605	-0.005	-0.005	0.000	0.000	0.000	0.000
18	C	51	GLN	0	-0.039	-0.017	20.468	-0.008	-0.008	0.000	0.000	0.000	0.000
19	C	52	THR	0	-0.049	-0.047	21.364	-0.007	-0.007	0.000	0.000	0.000	0.000
20	C	53	LYS	1	0.828	0.902	23.780	0.002	0.002	0.000	0.000	0.000	0.000
21	C	54	ALA	0	-0.024	0.003	26.575	-0.001	-0.001	0.000	0.000	0.000	0.000
22	C	55	LEU	0	-0.035	0.005	22.964	-0.001	-0.001	0.000	0.000	0.000	0.000
23	C	56	LYS	1	0.878	0.942	26.753	0.012	0.012	0.000	0.000	0.000	0.000
24	C	57	SER	0	-0.009	-0.037	27.914	0.000	0.000	0.000	0.000	0.000	0.000
25	C	58	ALA	0	0.012	0.009	23.438	0.000	0.000	0.000	0.000	0.000	0.000
26	C	59	HIS	0	-0.055	-0.024	21.956	-0.004	-0.004	0.000	0.000	0.000	0.000
27	C	60	MET	0	0.000	-0.011	22.628	-0.005	-0.005	0.000	0.000	0.000	0.000
28	C	61	VAL	0	0.013	0.004	20.473	0.003	0.003	0.000	0.000	0.000	0.000
29	C	62	LEU	0	-0.026	-0.010	21.544	-0.007	-0.007	0.000	0.000	0.000	0.000
30	C	63	THR	0	0.042	0.004	21.005	-0.003	-0.003	0.000	0.000	0.000	0.000
31	C	64	VAL	0	-0.034	-0.013	23.306	0.000	0.000	0.000	0.000	0.000	0.000
32	C	65	ASN	0	-0.028	-0.001	19.606	-0.001	-0.001	0.000	0.000	0.000	0.000
33	C	66	GLY	0	0.037	0.022	23.855	0.005	0.005	0.000	0.000	0.000	0.000
34	C	67	LYS	1	0.864	0.910	26.762	0.045	0.045	0.000	0.000	0.000	0.000
35	C	68	ILE	0	0.065	0.031	26.281	0.001	0.001	0.000	0.000	0.000	0.000
36	C	69	PRO	0	-0.075	-0.052	30.573	0.001	0.001	0.000	0.000	0.000	0.000
37	C	70	GLY	0	0.058	0.032	34.217	0.001	0.001	0.000	0.000	0.000	0.000
38	C	71	LEU	0	0.009	0.019	29.157	0.001	0.001	0.000	0.000	0.000	0.000
39	C	72	SER	0	0.003	0.003	33.232	-0.002	-0.002	0.000	0.000	0.000	0.000
40	C	73	LEU	0	0.004	0.002	28.915	-0.001	-0.001	0.000	0.000	0.000	0.000
41	C	74	LYS	1	0.826	0.910	28.205	0.052	0.052	0.000	0.000	0.000	0.000
42	C	75	THR	0	0.025	-0.005	24.662	-0.008	-0.008	0.000	0.000	0.000	0.000
43	C	76	LEU	0	-0.019	0.005	25.987	0.007	0.007	0.000	0.000	0.000	0.000
44	C	77	SER	0	-0.044	0.003	24.998	-0.008	-0.008	0.000	0.000	0.000	0.000
45	C	78	GLY	0	0.070	0.024	26.199	0.006	0.006	0.000	0.000	0.000	0.000
46	C	79	ASP	-1	-0.887	-0.879	26.688	-0.051	-0.051	0.000	0.000	0.000	0.000
47	C	80	LEU	0	0.033	0.020	28.373	0.003	0.003	0.000	0.000	0.000	0.000
48	C	81	THR	0	0.006	-0.012	29.410	0.000	0.000	0.000	0.000	0.000	0.000
49	C	82	THR	0	0.044	0.017	31.304	0.001	0.001	0.000	0.000	0.000	0.000
50	C	83	ASN	0	-0.042	0.022	33.817	0.001	0.001	0.000	0.000	0.000	0.000
51	C	84	PRO	0	0.037	-0.007	36.969	0.001	0.001	0.000	0.000	0.000	0.000
52	C	85	THR	0	0.013	-0.020	34.885	0.000	0.000	0.000	0.000	0.000	0.000
53	C	86	ALA	0	-0.040	-0.002	34.900	0.001	0.001	0.000	0.000	0.000	0.000
54	C	87	ALA	0	-0.004	-0.011	32.387	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	88	THR	0	0.000	0.003	32.003	0.002	0.002	0.000	0.000	0.000	0.000
56	C	89	GLY	0	0.060	0.025	30.617	-0.003	-0.003	0.000	0.000	0.000	0.000
57	C	90	ASN	0	-0.014	0.021	28.576	0.000	0.000	0.000	0.000	0.000	0.000
58	C	91	TRP	0	0.034	-0.001	29.878	-0.004	-0.004	0.000	0.000	0.000	0.000
59	C	92	LYS	1	0.856	0.930	29.372	0.055	0.055	0.000	0.000	0.000	0.000
60	C	93	LEU	0	-0.013	-0.014	31.156	-0.003	-0.003	0.000	0.000	0.000	0.000
61	C	94	THR	0	-0.009	-0.023	33.391	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	95	LEU	0	-0.007	-0.006	35.418	0.001	0.001	0.000	0.000	0.000	0.000
63	C	96	GLY	0	0.005	0.007	39.152	0.001	0.001	0.000	0.000	0.000	0.000
64	C	97	GLY	0	-0.004	-0.006	38.263	-0.002	-0.002	0.000	0.000	0.000	0.000
65	C	98	SER	0	-0.041	-0.027	38.347	0.001	0.001	0.000	0.000	0.000	0.000
66	C	99	ASP	-1	-0.772	-0.855	32.258	-0.051	-0.051	0.000	0.000	0.000	0.000
67	C	100	ILE	0	-0.024	-0.022	35.418	0.002	0.002	0.000	0.000	0.000	0.000
68	C	101	ASP	-1	-0.821	-0.888	32.406	-0.050	-0.050	0.000	0.000	0.000	0.000
69	C	102	ALA	0	-0.036	-0.019	34.272	0.003	0.003	0.000	0.000	0.000	0.000
70	C	103	ASP	-1	-0.864	-0.929	34.173	-0.038	-0.038	0.000	0.000	0.000	0.000
71	C	104	PHE	0	-0.044	-0.040	30.929	0.002	0.002	0.000	0.000	0.000	0.000
72	C	105	VAL	0	0.000	-0.012	35.285	-0.001	-0.001	0.000	0.000	0.000	0.000
73	C	106	VAL	0	-0.029	-0.004	36.199	0.001	0.001	0.000	0.000	0.000	0.000
74	C	107	PHE	0	0.019	-0.013	37.760	0.000	0.000	0.000	0.000	0.000	0.000
75	C	108	ASP	-1	-0.890	-0.941	40.468	-0.013	-0.013	0.000	0.000	0.000	0.000
76	C	109	GLY	0	-0.005	-0.007	41.178	0.001	0.001	0.000	0.000	0.000	0.000
77	C	110	ILE	0	-0.053	-0.006	42.297	0.000	0.000	0.000	0.000	0.000	0.000
78	C	111	LEU	0	0.013	0.007	37.633	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	112	TYR	0	-0.041	-0.030	40.118	0.001	0.001	0.000	0.000	0.000	0.000
80	C	113	ALA	0	0.043	0.007	38.750	-0.002	-0.002	0.000	0.000	0.000	0.000
81	C	114	THR	0	-0.042	-0.009	38.856	0.001	0.001	0.000	0.000	0.000	0.000
82	C	115	LEU	0	0.003	0.021	40.404	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	116	THR	0	0.015	-0.004	42.665	0.000	0.000	0.000	0.000	0.000	0.000
84	C	117	PRO	0	0.047	0.004	39.951	0.000	0.000	0.000	0.000	0.000	0.000
85	C	118	ASN	0	-0.013	-0.005	39.107	0.001	0.001	0.000	0.000	0.000	0.000
86	C	119	GLN	0	-0.041	-0.012	41.796	0.002	0.002	0.000	0.000	0.000	0.000
87	C	120	TRP	0	-0.007	-0.001	37.338	0.000	0.000	0.000	0.000	0.000	0.000
88	C	121	SER	0	-0.020	-0.001	43.689	0.001	0.001	0.000	0.000	0.000	0.000
89	C	122	ASP	-1	-0.839	-0.921	43.959	-0.017	-0.017	0.000	0.000	0.000	0.000
90	C	123	PHE	0	-0.069	-0.044	42.519	0.000	0.000	0.000	0.000	0.000	0.000
91	C	124	GLY	0	0.043	0.038	44.581	0.000	0.000	0.000	0.000	0.000	0.000
92	C	125	PRO	0	0.022	-0.005	43.694	-0.001	-0.001	0.000	0.000	0.000	0.000
93	C	126	ALA	0	0.038	0.009	38.273	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	127	ALA	0	-0.047	-0.026	39.214	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	128	ASP	-1	-0.905	-0.942	40.328	-0.017	-0.017	0.000	0.000	0.000	0.000
96	C	129	ILE	0	-0.097	-0.037	37.148	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	130	TYR	0	-0.066	-0.067	30.535	-0.001	-0.001	0.000	0.000	0.000	0.000
98	C	131	ASP	-1	-0.810	-0.901	35.816	-0.022	-0.022	0.000	0.000	0.000	0.000
99	C	132	PRO	0	0.019	0.004	32.035	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	133	ALA	0	-0.004	-0.008	31.371	-0.002	-0.002	0.000	0.000	0.000	0.000
101	C	134	GLN	0	-0.071	-0.041	32.072	0.002	0.002	0.000	0.000	0.000	0.000
102	C	135	VAL	0	0.016	0.008	26.044	0.001	0.001	0.000	0.000	0.000	0.000
103	C	136	LEU	0	-0.004	-0.012	25.338	-0.001	-0.001	0.000	0.000	0.000	0.000
104	C	137	ASN	0	0.029	0.045	28.574	0.004	0.004	0.000	0.000	0.000	0.000
105	C	138	PRO	0	0.042	0.016	29.309	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	139	ASP	-1	-0.904	-0.950	29.810	-0.006	-0.006	0.000	0.000	0.000	0.000
107	C	140	THR	0	-0.051	-0.027	31.402	0.001	0.001	0.000	0.000	0.000	0.000
108	C	141	GLY	0	0.025	0.025	28.351	-0.002	-0.002	0.000	0.000	0.000	0.000
109	C	142	LEU	0	0.001	-0.035	21.951	0.002	0.002	0.000	0.000	0.000	0.000
110	C	143	ALA	0	0.000	0.006	23.537	0.003	0.003	0.000	0.000	0.000	0.000
111	C	144	ASN	0	0.020	0.012	25.263	0.007	0.007	0.000	0.000	0.000	0.000
112	C	145	VAL	0	-0.016	-0.008	22.068	0.002	0.002	0.000	0.000	0.000	0.000
113	C	146	LEU	0	-0.012	-0.006	18.523	0.002	0.002	0.000	0.000	0.000	0.000
114	C	147	ALA	0	-0.007	-0.002	22.248	0.006	0.006	0.000	0.000	0.000	0.000
115	C	148	ASN	0	-0.095	-0.039	25.023	0.003	0.003	0.000	0.000	0.000	0.000
116	C	149	PHE	0	-0.021	0.000	16.710	-0.003	-0.003	0.000	0.000	0.000	0.000
117	C	150	ALA	0	0.009	0.000	21.845	0.008	0.008	0.000	0.000	0.000	0.000
118	C	151	ASP	-1	-0.910	-0.957	20.551	0.011	0.011	0.000	0.000	0.000	0.000
119	C	152	ALA	0	-0.011	0.006	16.915	0.004	0.004	0.000	0.000	0.000	0.000
120	C	153	LYS	1	0.888	0.925	12.054	-0.087	-0.087	0.000	0.000	0.000	0.000
121	C	154	ALA	0	0.018	0.011	9.482	-0.015	-0.015	0.000	0.000	0.000	0.000
122	C	155	GLU	-1	-0.846	-0.882	9.093	0.116	0.116	0.000	0.000	0.000	0.000
123	C	156	GLY	0	-0.034	-0.035	5.215	0.084	0.084	0.000	0.000	0.000	0.000
124	C	157	ARG	1	0.728	0.842	1.990	-2.079	-1.214	2.441	-1.368	-1.938	0.001
125	C	158	ASP	-1	-0.771	-0.851	3.656	-3.044	-2.429	0.016	-0.175	-0.456	-0.001
126	C	159	THR	0	-0.012	0.000	5.831	0.154	0.154	0.000	0.000	0.000	0.000
127	C	160	ILE	0	0.015	0.015	7.295	0.075	0.075	0.000	0.000	0.000	0.000
128	C	161	ASN	0	-0.015	-0.016	11.016	0.051	0.051	0.000	0.000	0.000	0.000
129	C	162	GLY	0	0.010	0.006	11.179	0.043	0.043	0.000	0.000	0.000	0.000
130	C	163	GLN	0	0.017	0.021	10.856	0.059	0.059	0.000	0.000	0.000	0.000
131	C	164	ASN	0	-0.014	-0.003	6.438	-0.339	-0.339	0.000	0.000	0.000	0.000
132	C	165	THR	0	-0.045	-0.031	7.187	0.194	0.194	0.000	0.000	0.000	0.000
133	C	166	ILE	0	0.015	0.001	6.573	-0.061	-0.061	0.000	0.000	0.000	0.000
134	C	167	ARG	1	0.860	0.936	6.101	0.192	0.192	0.000	0.000	0.000	0.000
135	C	168	ILE	0	-0.012	-0.019	9.404	0.149	0.149	0.000	0.000	0.000	0.000
136	C	169	SER	0	-0.019	-0.024	12.530	-0.054	-0.054	0.000	0.000	0.000	0.000
137	C	170	GLY	0	0.092	0.022	15.264	0.018	0.018	0.000	0.000	0.000	0.000
138	C	171	LYS	1	0.811	0.894	18.893	-0.013	-0.013	0.000	0.000	0.000	0.000
139	C	172	VAL	0	0.037	0.037	21.936	0.005	0.005	0.000	0.000	0.000	0.000
140	C	173	SER	0	0.014	0.018	24.441	-0.004	-0.004	0.000	0.000	0.000	0.000
141	C	174	ALA	0	0.047	0.004	28.192	-0.002	-0.002	0.000	0.000	0.000	0.000
142	C	175	GLN	0	-0.031	-0.012	30.421	-0.001	-0.001	0.000	0.000	0.000	0.000
143	C	176	ALA	0	0.058	0.029	27.625	-0.001	-0.001	0.000	0.000	0.000	0.000
144	C	177	VAL	0	0.010	0.003	25.849	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	178	ASN	0	-0.027	-0.024	28.373	-0.004	-0.004	0.000	0.000	0.000	0.000
146	C	179	GLN	0	-0.011	-0.004	31.404	0.000	0.000	0.000	0.000	0.000	0.000
147	C	180	ILE	0	0.016	0.034	25.730	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	181	ALA	0	-0.009	-0.005	28.590	-0.003	-0.003	0.000	0.000	0.000	0.000
149	C	182	PRO	0	0.063	0.037	30.595	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	183	PRO	0	-0.015	-0.012	32.713	0.001	0.001	0.000	0.000	0.000	0.000
151	C	184	PHE	0	-0.001	0.007	25.736	0.000	0.000	0.000	0.000	0.000	0.000
152	C	185	ASN	0	-0.025	-0.009	31.252	0.000	0.000	0.000	0.000	0.000	0.000
153	C	186	ALA	0	0.006	0.021	29.739	0.000	0.000	0.000	0.000	0.000	0.000
154	C	187	THR	0	0.018	-0.003	31.687	0.001	0.001	0.000	0.000	0.000	0.000
155	C	188	GLN	0	-0.023	-0.006	28.562	0.004	0.004	0.000	0.000	0.000	0.000
156	C	189	PRO	0	-0.029	-0.024	26.642	-0.002	-0.002	0.000	0.000	0.000	0.000
157	C	190	VAL	0	0.007	0.002	23.949	-0.002	-0.002	0.000	0.000	0.000	0.000
158	C	191	PRO	0	-0.009	0.010	20.990	0.004	0.004	0.000	0.000	0.000	0.000
159	C	192	ALA	0	0.038	0.016	19.438	-0.008	-0.008	0.000	0.000	0.000	0.000
160	C	193	THR	0	-0.040	-0.018	12.997	0.011	0.011	0.000	0.000	0.000	0.000
161	C	194	VAL	0	-0.003	0.001	14.727	-0.020	-0.020	0.000	0.000	0.000	0.000
162	C	195	TRP	0	-0.029	-0.024	9.158	0.076	0.076	0.000	0.000	0.000	0.000
163	C	196	ILE	0	-0.009	-0.002	11.589	-0.018	-0.018	0.000	0.000	0.000	0.000
164	C	197	GLN	0	-0.006	0.002	11.147	0.026	0.026	0.000	0.000	0.000	0.000
165	C	198	GLU	-1	-0.757	-0.872	7.142	0.371	0.371	0.000	0.000	0.000	0.000
166	C	199	THR	0	-0.048	-0.030	10.543	0.014	0.014	0.000	0.000	0.000	0.000
167	C	200	GLY	0	0.005	-0.007	13.257	-0.016	-0.016	0.000	0.000	0.000	0.000
168	C	201	ASP	-1	-0.862	-0.929	16.861	0.018	0.018	0.000	0.000	0.000	0.000
169	C	202	HIS	1	0.788	0.916	14.021	-0.067	-0.067	0.000	0.000	0.000	0.000
170	C	203	GLN	0	0.058	0.021	16.364	-0.003	-0.003	0.000	0.000	0.000	0.000
171	C	204	LEU	0	0.021	0.016	15.765	-0.002	-0.002	0.000	0.000	0.000	0.000
172	C	205	ALA	0	0.007	-0.007	13.292	-0.006	-0.006	0.000	0.000	0.000	0.000
173	C	206	GLN	0	0.003	0.005	13.308	-0.020	-0.020	0.000	0.000	0.000	0.000
174	C	207	ALA	0	0.014	0.018	15.760	0.018	0.018	0.000	0.000	0.000	0.000
175	C	208	GLN	0	-0.024	-0.021	16.554	0.000	0.000	0.000	0.000	0.000	0.000
176	C	209	LEU	0	-0.022	-0.006	18.925	0.012	0.012	0.000	0.000	0.000	0.000
177	C	210	ASP	-1	-0.837	-0.935	20.497	-0.071	-0.071	0.000	0.000	0.000	0.000
178	C	211	ARG	1	0.807	0.890	22.534	0.045	0.045	0.000	0.000	0.000	0.000
179	C	212	GLY	0	0.021	0.014	24.312	0.005	0.005	0.000	0.000	0.000	0.000
180	C	213	SER	0	-0.042	-0.035	23.777	0.000	0.000	0.000	0.000	0.000	0.000
181	C	214	GLY	0	0.030	0.022	21.480	-0.001	-0.001	0.000	0.000	0.000	0.000
182	C	215	ASN	0	-0.055	-0.013	22.517	-0.004	-0.004	0.000	0.000	0.000	0.000
183	C	216	SER	0	0.019	0.008	20.274	0.003	0.003	0.000	0.000	0.000	0.000
184	C	217	VAL	0	0.008	0.011	23.055	-0.001	-0.001	0.000	0.000	0.000	0.000
185	C	218	GLN	0	0.016	0.017	16.228	0.001	0.001	0.000	0.000	0.000	0.000
186	C	219	MET	0	0.005	0.009	19.841	0.006	0.006	0.000	0.000	0.000	0.000
187	C	220	THR	0	-0.020	-0.020	15.960	0.001	0.001	0.000	0.000	0.000	0.000
188	C	221	LEU	0	-0.030	-0.012	17.982	0.012	0.012	0.000	0.000	0.000	0.000
189	C	222	SER	0	-0.008	-0.014	18.027	-0.014	-0.014	0.000	0.000	0.000	0.000
190	C	223	LYS	1	0.846	0.930	19.910	0.059	0.059	0.000	0.000	0.000	0.000
191	C	224	TRP	0	0.051	0.011	16.379	0.006	0.006	0.000	0.000	0.000	0.000
192	C	225	GLY	0	0.009	0.011	23.312	0.004	0.004	0.000	0.000	0.000	0.000
193	C	226	GLH	0	-0.085	-0.070	26.163	0.002	0.002	0.000	0.000	0.000	0.000
194	C	227	LYS	1	0.958	0.982	27.848	0.011	0.011	0.000	0.000	0.000	0.000
195	C	228	VAL	0	0.022	0.013	29.883	-0.002	-0.002	0.000	0.000	0.000	0.000
196	C	229	GLN	0	-0.045	-0.023	32.379	0.002	0.002	0.000	0.000	0.000	0.000
197	C	230	VAL	0	0.019	0.007	34.870	-0.002	-0.002	0.000	0.000	0.000	0.000
198	C	231	THR	0	-0.006	0.002	37.369	0.002	0.002	0.000	0.000	0.000	0.000
199	C	232	LYS	1	0.919	0.965	40.929	0.013	0.013	0.000	0.000	0.000	0.000
200	C	233	PRO	0	0.009	0.014	40.753	0.001	0.001	0.000	0.000	0.000	0.000
201	C	234	PRO	0	-0.008	-0.007	43.242	0.001	0.001	0.000	0.000	0.000	0.000
202	C	235	VAL	0	0.038	0.024	46.432	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	236	SER	0	-0.026	-0.011	48.849	0.001	0.001	0.000	0.000	0.000	0.000
204	C	237	LYS	1	0.925	0.946	52.026	0.010	0.010	0.000	0.000	0.000	0.000
205	C	238	LEU	0	0.059	0.048	53.550	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:34:SER)