FMO DATABASE

FMODB ID: 53MGZ

Calculation Name: 3WVZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WVZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q53FT3

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1664807.971104
FMO2-HF: Nuclear repulsion	1593590.454114
FMO2-HF: Total energy	-71217.51699
FMO2-MP2: Total energy	-71422.299435

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:ALA)

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

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.
-1.806	1.065	0.247	-1.527	-1.591	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.010

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	-1	GLY	0	-0.022	0.004	2.542	-2.387	0.360	0.248	-1.522	-1.474	0.006
4	B	0	SER	0	-0.007	-0.008	4.265	0.440	0.564	-0.001	-0.005	-0.117	0.000
5	B	1	MET	0	0.011	0.019	7.348	-0.122	-0.122	0.000	0.000	0.000	0.000
6	B	2	PHE	0	-0.009	-0.017	10.196	0.021	0.021	0.000	0.000	0.000	0.000
7	B	3	GLY	0	0.024	0.008	12.832	-0.007	-0.007	0.000	0.000	0.000	0.000
8	B	4	CYS	0	-0.056	-0.014	15.527	0.016	0.016	0.000	0.000	0.000	0.000
9	B	5	LEU	0	0.014	0.001	18.296	0.006	0.006	0.000	0.000	0.000	0.000
10	B	6	VAL	0	0.055	0.041	21.285	0.002	0.002	0.000	0.000	0.000	0.000
11	B	7	ALA	0	-0.011	-0.012	24.400	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	8	GLY	0	0.009	0.003	27.217	0.008	0.008	0.000	0.000	0.000	0.000
13	B	9	ARG	1	0.801	0.904	23.709	0.022	0.022	0.000	0.000	0.000	0.000
14	B	10	LEU	0	0.015	0.003	20.158	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	11	VAL	0	-0.035	-0.018	16.247	0.007	0.007	0.000	0.000	0.000	0.000
16	B	12	GLN	0	0.001	0.010	16.023	0.000	0.000	0.000	0.000	0.000	0.000
17	B	13	THR	0	0.043	-0.004	11.337	0.006	0.006	0.000	0.000	0.000	0.000
18	B	14	ALA	0	-0.034	-0.008	9.875	-0.043	-0.043	0.000	0.000	0.000	0.000
19	B	15	ALA	0	-0.007	0.007	10.832	0.046	0.046	0.000	0.000	0.000	0.000
20	B	16	GLN	0	-0.004	0.005	10.552	0.072	0.072	0.000	0.000	0.000	0.000
21	B	17	GLN	0	-0.025	-0.011	8.474	0.049	0.049	0.000	0.000	0.000	0.000
22	B	18	VAL	0	-0.027	-0.012	11.615	0.035	0.035	0.000	0.000	0.000	0.000
23	B	19	ALA	0	-0.030	-0.026	13.640	0.003	0.003	0.000	0.000	0.000	0.000
24	B	20	GLU	-1	-0.909	-0.956	10.200	0.031	0.031	0.000	0.000	0.000	0.000
25	B	21	ASP	-1	-0.895	-0.942	11.400	-0.067	-0.067	0.000	0.000	0.000	0.000
26	B	22	LYS	1	0.813	0.905	13.694	-0.029	-0.029	0.000	0.000	0.000	0.000
27	B	23	PHE	0	0.012	0.000	9.225	0.022	0.022	0.000	0.000	0.000	0.000
28	B	24	VAL	0	0.000	0.005	14.244	-0.020	-0.020	0.000	0.000	0.000	0.000
29	B	25	PHE	0	-0.019	-0.015	13.635	0.017	0.017	0.000	0.000	0.000	0.000
30	B	26	ASP	-1	-0.812	-0.895	17.349	0.071	0.071	0.000	0.000	0.000	0.000
31	B	27	LEU	0	-0.063	-0.054	20.017	-0.009	-0.009	0.000	0.000	0.000	0.000
32	B	28	PRO	0	0.011	-0.002	22.002	0.003	0.003	0.000	0.000	0.000	0.000
33	B	29	ASP	-1	-0.788	-0.870	25.199	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	30	TYR	0	0.046	0.007	28.501	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	31	GLU	-1	-0.905	-0.958	29.366	0.005	0.005	0.000	0.000	0.000	0.000
36	B	32	SER	0	-0.085	-0.052	30.289	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	33	ILE	0	-0.044	-0.010	25.866	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	34	ASN	0	0.005	0.004	29.533	0.003	0.003	0.000	0.000	0.000	0.000
39	B	35	HIS	0	0.030	-0.007	28.781	0.000	0.000	0.000	0.000	0.000	0.000
40	B	36	VAL	0	0.039	0.022	22.792	0.001	0.001	0.000	0.000	0.000	0.000
41	B	37	VAL	0	-0.042	-0.017	22.360	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	38	VAL	0	0.030	0.021	18.544	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	39	PHE	0	-0.016	-0.026	16.923	0.004	0.004	0.000	0.000	0.000	0.000
44	B	40	MET	0	-0.017	0.014	15.247	0.004	0.004	0.000	0.000	0.000	0.000
45	B	41	LEU	0	-0.044	-0.022	10.563	0.024	0.024	0.000	0.000	0.000	0.000
46	B	42	GLY	0	-0.010	0.002	14.256	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	43	THR	0	-0.036	-0.016	9.355	0.057	0.057	0.000	0.000	0.000	0.000
48	B	44	ILE	0	0.014	0.004	6.780	-0.118	-0.118	0.000	0.000	0.000	0.000
49	B	45	PRO	0	-0.022	-0.002	11.383	0.095	0.095	0.000	0.000	0.000	0.000
50	B	46	PHE	0	0.008	-0.014	13.441	-0.019	-0.019	0.000	0.000	0.000	0.000
51	B	47	PRO	0	0.038	0.011	13.667	-0.011	-0.011	0.000	0.000	0.000	0.000
52	B	48	GLU	-1	-0.895	-0.957	16.204	-0.151	-0.151	0.000	0.000	0.000	0.000
53	B	49	GLY	0	0.011	0.008	19.813	0.014	0.014	0.000	0.000	0.000	0.000
54	B	50	MET	0	-0.031	0.004	17.709	0.024	0.024	0.000	0.000	0.000	0.000
55	B	51	GLY	0	-0.019	-0.027	19.669	-0.020	-0.020	0.000	0.000	0.000	0.000
56	B	52	GLY	0	0.017	0.008	18.906	0.004	0.004	0.000	0.000	0.000	0.000
57	B	53	SER	0	-0.017	-0.015	19.538	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	54	VAL	0	-0.016	-0.010	20.520	0.003	0.003	0.000	0.000	0.000	0.000
59	B	55	TYR	0	0.015	-0.007	22.113	0.005	0.005	0.000	0.000	0.000	0.000
60	B	56	PHE	0	0.020	-0.004	23.063	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	57	SER	0	0.007	0.010	24.846	0.001	0.001	0.000	0.000	0.000	0.000
62	B	58	TYR	0	-0.009	-0.014	26.709	0.000	0.000	0.000	0.000	0.000	0.000
63	B	59	PRO	0	0.039	0.022	29.251	0.001	0.001	0.000	0.000	0.000	0.000
64	B	60	ASP	-1	-0.765	-0.857	31.908	0.004	0.004	0.000	0.000	0.000	0.000
65	B	61	SER	0	-0.101	-0.063	35.237	0.004	0.004	0.000	0.000	0.000	0.000
66	B	62	ASN	0	-0.047	-0.048	36.412	0.003	0.003	0.000	0.000	0.000	0.000
67	B	63	GLY	0	-0.016	0.021	34.231	0.003	0.003	0.000	0.000	0.000	0.000
68	B	64	MET	0	-0.060	-0.054	32.194	0.004	0.004	0.000	0.000	0.000	0.000
69	B	65	PRO	0	0.004	0.024	27.777	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	66	VAL	0	0.003	0.009	29.873	0.001	0.001	0.000	0.000	0.000	0.000
71	B	67	TRP	0	0.010	-0.013	21.882	-0.007	-0.007	0.000	0.000	0.000	0.000
72	B	68	GLN	0	-0.006	-0.009	28.089	0.002	0.002	0.000	0.000	0.000	0.000
73	B	69	LEU	0	-0.010	0.009	25.800	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	70	LEU	0	-0.016	-0.017	24.944	0.000	0.000	0.000	0.000	0.000	0.000
75	B	71	GLY	0	0.035	-0.002	26.074	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	72	PHE	0	0.011	0.022	23.609	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	73	VAL	0	-0.027	-0.001	18.894	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	74	THR	0	0.032	0.010	20.661	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	75	ASN	0	0.087	0.023	17.970	-0.023	-0.023	0.000	0.000	0.000	0.000
80	B	76	GLY	0	-0.007	0.008	20.509	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	77	LYS	1	0.863	0.936	23.418	0.134	0.134	0.000	0.000	0.000	0.000
82	B	78	PRO	0	0.049	0.033	19.466	0.012	0.012	0.000	0.000	0.000	0.000
83	B	79	SER	0	-0.022	-0.015	19.941	-0.008	-0.008	0.000	0.000	0.000	0.000
84	B	80	ALA	0	-0.004	-0.001	22.332	0.011	0.011	0.000	0.000	0.000	0.000
85	B	81	ILE	0	0.001	0.005	24.222	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	82	PHE	0	-0.009	-0.011	23.845	0.004	0.004	0.000	0.000	0.000	0.000
87	B	83	LYS	1	0.831	0.919	28.319	0.039	0.039	0.000	0.000	0.000	0.000
88	B	84	ILE	0	0.011	0.008	27.129	0.001	0.001	0.000	0.000	0.000	0.000
89	B	85	SER	0	-0.007	0.017	30.820	0.001	0.001	0.000	0.000	0.000	0.000
90	B	95	HIS	0	0.033	0.020	25.589	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	96	PRO	0	-0.034	-0.007	21.423	0.008	0.008	0.000	0.000	0.000	0.000
92	B	97	PHE	0	0.078	0.040	17.961	0.007	0.007	0.000	0.000	0.000	0.000
93	B	107	SER	0	0.020	0.001	29.359	0.003	0.003	0.000	0.000	0.000	0.000
94	B	108	VAL	0	-0.033	-0.020	23.570	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	109	ALA	0	0.018	0.027	25.659	0.001	0.001	0.000	0.000	0.000	0.000
96	B	110	GLN	0	-0.048	-0.033	20.631	0.002	0.002	0.000	0.000	0.000	0.000
97	B	111	ILE	0	-0.023	-0.003	19.185	-0.009	-0.009	0.000	0.000	0.000	0.000
98	B	112	GLY	0	0.011	0.014	18.761	0.009	0.009	0.000	0.000	0.000	0.000
99	B	113	ILE	0	-0.048	-0.027	15.549	-0.012	-0.012	0.000	0.000	0.000	0.000
100	B	114	SER	0	-0.009	-0.008	16.640	0.013	0.013	0.000	0.000	0.000	0.000
101	B	115	VAL	0	-0.021	-0.012	14.067	-0.017	-0.017	0.000	0.000	0.000	0.000
102	B	116	GLU	-1	-0.856	-0.920	17.407	-0.042	-0.042	0.000	0.000	0.000	0.000
103	B	117	LEU	0	0.070	0.016	20.777	-0.018	-0.018	0.000	0.000	0.000	0.000
104	B	118	LEU	0	-0.010	-0.021	22.556	0.007	0.007	0.000	0.000	0.000	0.000
105	B	119	ASP	-1	-0.905	-0.949	24.888	-0.084	-0.084	0.000	0.000	0.000	0.000
106	B	120	SER	0	-0.072	-0.044	25.676	0.010	0.010	0.000	0.000	0.000	0.000
107	B	121	MET	0	-0.009	0.007	23.039	0.001	0.001	0.000	0.000	0.000	0.000
108	B	122	ALA	0	-0.051	-0.014	26.916	0.003	0.003	0.000	0.000	0.000	0.000
109	B	123	GLN	0	-0.022	-0.007	30.199	0.005	0.005	0.000	0.000	0.000	0.000
110	B	124	GLN	0	-0.023	0.000	26.282	0.000	0.000	0.000	0.000	0.000	0.000
111	B	125	THR	0	-0.030	-0.026	30.997	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	126	PRO	0	-0.037	0.001	29.080	0.004	0.004	0.000	0.000	0.000	0.000
113	B	127	VAL	0	0.038	0.016	30.986	0.000	0.000	0.000	0.000	0.000	0.000
114	B	128	GLY	0	0.029	0.029	29.948	0.002	0.002	0.000	0.000	0.000	0.000
115	B	129	ASN	0	0.018	-0.003	31.031	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	130	ALA	0	0.045	0.039	30.911	0.002	0.002	0.000	0.000	0.000	0.000
117	B	131	ALA	0	-0.081	-0.042	31.843	0.001	0.001	0.000	0.000	0.000	0.000
118	B	132	VAL	0	-0.033	-0.024	35.064	0.004	0.004	0.000	0.000	0.000	0.000
119	B	133	SER	0	0.013	-0.004	33.051	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	134	SER	0	0.047	0.016	32.980	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	135	VAL	0	-0.002	0.000	35.370	0.001	0.001	0.000	0.000	0.000	0.000
122	B	136	ASP	-1	-0.866	-0.935	37.301	-0.027	-0.027	0.000	0.000	0.000	0.000
123	B	137	SER	0	-0.023	-0.015	39.075	0.002	0.002	0.000	0.000	0.000	0.000
124	B	138	PHE	0	-0.015	0.000	38.470	0.001	0.001	0.000	0.000	0.000	0.000
125	B	139	THR	0	0.020	0.003	42.578	0.001	0.001	0.000	0.000	0.000	0.000
126	B	140	GLN	0	0.020	-0.002	41.041	0.001	0.001	0.000	0.000	0.000	0.000
127	B	141	PHE	0	-0.002	0.007	44.862	0.002	0.002	0.000	0.000	0.000	0.000
128	B	142	THR	0	0.007	0.004	46.788	0.001	0.001	0.000	0.000	0.000	0.000
129	B	143	GLN	0	-0.029	-0.035	46.878	0.002	0.002	0.000	0.000	0.000	0.000
130	B	144	LYS	1	0.966	0.988	47.548	0.014	0.014	0.000	0.000	0.000	0.000
131	B	145	MET	0	-0.014	0.010	50.865	0.001	0.001	0.000	0.000	0.000	0.000
132	B	146	LEU	0	-0.029	-0.027	52.528	0.001	0.001	0.000	0.000	0.000	0.000
133	B	147	ASP	-1	-0.930	-0.951	53.804	-0.010	-0.010	0.000	0.000	0.000	0.000
134	B	148	ASN	0	-0.039	-0.013	54.965	0.001	0.001	0.000	0.000	0.000	0.000
135	B	149	PHE	0	0.008	-0.001	56.757	0.001	0.001	0.000	0.000	0.000	0.000
136	B	150	TYR	0	-0.002	-0.009	58.500	0.000	0.000	0.000	0.000	0.000	0.000
137	B	151	ASN	0	-0.001	0.002	59.172	0.001	0.001	0.000	0.000	0.000	0.000
138	B	152	PHE	0	-0.042	-0.010	61.011	0.001	0.001	0.000	0.000	0.000	0.000
139	B	153	ALA	0	0.001	-0.019	62.805	0.000	0.000	0.000	0.000	0.000	0.000
140	B	154	SER	0	-0.037	-0.011	63.920	0.000	0.000	0.000	0.000	0.000	0.000
141	B	155	SER	0	-0.001	-0.006	65.631	0.000	0.000	0.000	0.000	0.000	0.000
142	B	156	PHE	0	-0.045	-0.020	67.551	0.000	0.000	0.000	0.000	0.000	0.000
143	B	157	ALA	0	-0.036	0.003	67.562	0.000	0.000	0.000	0.000	0.000	0.000
144	B	158	VAL	0	0.025	0.019	69.623	0.001	0.001	0.000	0.000	0.000	0.000
145	B	159	SER	0	-0.027	-0.020	72.196	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	160	GLN	0	0.048	-0.019	73.998	0.000	0.000	0.000	0.000	0.000	0.000
147	B	161	ALA	0	-0.031	-0.013	76.564	0.000	0.000	0.000	0.000	0.000	0.000
148	B	162	GLN	0	-0.020	-0.007	74.510	0.000	0.000	0.000	0.000	0.000	0.000
149	B	163	MET	0	-0.033	0.020	73.924	0.000	0.000	0.000	0.000	0.000	0.000
150	B	164	THR	0	-0.001	0.007	78.583	0.000	0.000	0.000	0.000	0.000	0.000
151	B	165	PRO	0	-0.012	-0.026	80.837	0.000	0.000	0.000	0.000	0.000	0.000
152	B	166	SER	0	0.059	0.027	79.683	0.000	0.000	0.000	0.000	0.000	0.000
153	B	167	PRO	0	-0.038	-0.029	79.720	0.000	0.000	0.000	0.000	0.000	0.000
154	B	168	SER	0	-0.035	-0.006	79.297	0.000	0.000	0.000	0.000	0.000	0.000
155	B	169	GLU	-1	-0.934	-0.951	74.983	-0.011	-0.011	0.000	0.000	0.000	0.000
156	B	170	MET	0	-0.023	-0.008	71.474	0.000	0.000	0.000	0.000	0.000	0.000
157	B	171	PHE	0	0.061	0.027	70.719	0.000	0.000	0.000	0.000	0.000	0.000
158	B	172	ILE	0	-0.019	-0.015	64.122	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	173	PRO	0	-0.016	-0.005	65.394	0.001	0.001	0.000	0.000	0.000	0.000
160	B	174	ALA	0	0.131	0.052	64.217	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	175	ASN	0	-0.021	-0.015	61.835	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	176	VAL	0	0.001	-0.010	60.486	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	177	VAL	0	0.025	0.023	56.769	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	178	LEU	0	0.016	0.008	56.166	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	179	LYS	1	1.015	1.012	55.494	0.019	0.019	0.000	0.000	0.000	0.000
166	B	180	TRP	0	0.000	0.026	50.553	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	181	TYR	0	0.051	0.030	48.351	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	182	GLU	-1	-0.895	-0.950	50.762	-0.024	-0.024	0.000	0.000	0.000	0.000
169	B	183	ASN	0	-0.102	-0.087	50.797	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	184	PHE	0	0.008	0.004	45.025	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	185	GLN	0	0.031	0.008	46.433	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	186	ARG	1	0.946	0.989	45.579	0.032	0.032	0.000	0.000	0.000	0.000
173	B	187	ARG	1	0.894	0.949	44.299	0.042	0.042	0.000	0.000	0.000	0.000
174	B	188	LEU	0	-0.006	-0.007	41.588	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	189	ALA	0	0.003	0.005	41.375	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	190	GLN	0	-0.075	-0.024	40.666	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	191	ASN	0	0.025	0.003	39.288	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	192	PRO	0	0.094	0.056	36.517	0.003	0.003	0.000	0.000	0.000	0.000
179	B	193	LEU	0	-0.046	-0.034	35.944	0.002	0.002	0.000	0.000	0.000	0.000
180	B	194	PHE	0	-0.058	-0.034	40.243	0.000	0.000	0.000	0.000	0.000	0.000
181	B	195	TRP	0	-0.014	0.006	40.426	0.000	0.000	0.000	0.000	0.000	0.000
182	B	196	LYS	1	0.938	0.986	37.895	0.053	0.053	0.000	0.000	0.000	0.000

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