FMO DATABASE

FMODB ID: Z6N7N

Calculation Name: 3PHS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PHS

Chain ID: A

ChEMBL ID:

UniProt ID: Q8E0S8

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	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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2657814.896719
FMO2-HF: Nuclear repulsion	2567451.57879
FMO2-HF: Total energy	-90363.317929
FMO2-MP2: Total energy	-90634.543529

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(A:30:SER)

Summations of interaction energy for fragment #1(A:30: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.
-21.822	-17.569	10.742	-6.488	-8.506	-0.019

Interaction energy analysis for fragmet #1(A:30:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.066 / q_NPA : -0.030

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	A	32	GLN	0	-0.063	-0.042	3.845	1.681	3.649	-0.017	-1.045	-0.906	0.004
4	A	33	LEU	0	0.041	0.030	6.872	-0.129	-0.129	0.000	0.000	0.000	0.000
5	A	34	THR	0	-0.062	-0.036	9.594	0.406	0.406	0.000	0.000	0.000	0.000
6	A	35	ILE	0	-0.012	0.002	12.991	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	36	VAL	0	-0.020	-0.020	15.913	0.075	0.075	0.000	0.000	0.000	0.000
8	A	37	HIS	0	0.043	0.039	19.206	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	38	LEU	0	-0.020	-0.015	22.164	0.021	0.021	0.000	0.000	0.000	0.000
10	A	39	GLU	-1	-0.923	-0.956	25.444	-0.147	-0.147	0.000	0.000	0.000	0.000
11	A	40	ALA	0	0.014	0.008	28.493	0.005	0.005	0.000	0.000	0.000	0.000
12	A	41	ARG	1	0.874	0.914	30.409	0.174	0.174	0.000	0.000	0.000	0.000
13	A	42	ASP	-1	-0.798	-0.890	32.495	-0.182	-0.182	0.000	0.000	0.000	0.000
14	A	43	ILE	0	-0.050	-0.033	33.316	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	44	ASP	-1	-0.794	-0.867	30.620	-0.197	-0.197	0.000	0.000	0.000	0.000
16	A	45	ARG	1	0.798	0.892	22.282	0.353	0.353	0.000	0.000	0.000	0.000
17	A	46	PRO	0	0.017	0.020	29.834	0.004	0.004	0.000	0.000	0.000	0.000
18	A	47	ASN	0	-0.001	-0.007	28.562	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	48	PRO	0	0.022	0.018	25.963	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	49	GLN	0	-0.002	-0.015	22.629	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	50	LEU	0	0.008	0.002	17.647	0.011	0.011	0.000	0.000	0.000	0.000
22	A	51	GLU	-1	-0.834	-0.920	15.414	-1.063	-1.063	0.000	0.000	0.000	0.000
23	A	52	ILE	0	-0.065	-0.011	18.736	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	53	ALA	0	-0.004	-0.004	22.259	0.025	0.025	0.000	0.000	0.000	0.000
25	A	54	PRO	0	-0.078	-0.033	23.389	0.016	0.016	0.000	0.000	0.000	0.000
26	A	55	LYS	1	0.917	0.941	26.802	0.235	0.235	0.000	0.000	0.000	0.000
27	A	56	GLU	-1	-0.912	-0.943	29.611	-0.188	-0.188	0.000	0.000	0.000	0.000
28	A	57	GLY	0	0.005	-0.024	27.921	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	58	THR	0	-0.013	0.008	28.225	0.001	0.001	0.000	0.000	0.000	0.000
30	A	59	PRO	0	-0.009	0.004	24.492	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	60	ILE	0	-0.004	0.002	24.682	0.019	0.019	0.000	0.000	0.000	0.000
32	A	61	GLU	-1	-0.971	-0.981	23.322	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	62	GLY	0	0.063	0.035	22.937	0.004	0.004	0.000	0.000	0.000	0.000
34	A	63	VAL	0	-0.080	-0.041	21.839	0.011	0.011	0.000	0.000	0.000	0.000
35	A	64	LEU	0	0.008	0.015	18.494	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	65	TYR	0	-0.023	-0.052	16.406	-0.037	-0.037	0.000	0.000	0.000	0.000
37	A	66	GLN	0	0.030	0.021	15.741	0.025	0.025	0.000	0.000	0.000	0.000
38	A	67	LEU	0	0.013	0.000	11.600	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	68	TYR	0	-0.057	-0.052	13.142	0.106	0.106	0.000	0.000	0.000	0.000
40	A	69	GLN	0	0.014	-0.003	7.464	0.054	0.054	0.000	0.000	0.000	0.000
41	A	70	LEU	0	0.003	-0.002	11.668	0.121	0.121	0.000	0.000	0.000	0.000
42	A	71	LYS	1	0.890	0.960	12.936	-0.130	-0.130	0.000	0.000	0.000	0.000
43	A	72	SER	0	-0.024	-0.011	15.442	0.014	0.014	0.000	0.000	0.000	0.000
44	A	73	THR	0	0.021	-0.008	15.255	-0.034	-0.034	0.000	0.000	0.000	0.000
45	A	74	GLU	-1	-0.948	-0.968	18.200	-0.146	-0.146	0.000	0.000	0.000	0.000
46	A	75	ASP	-1	-0.890	-0.934	21.837	-0.161	-0.161	0.000	0.000	0.000	0.000
47	A	76	GLY	0	0.011	-0.005	22.356	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	77	ASP	-1	-0.961	-0.963	24.669	-0.208	-0.208	0.000	0.000	0.000	0.000
49	A	78	LEU	0	0.022	0.016	17.243	0.006	0.006	0.000	0.000	0.000	0.000
50	A	79	LEU	0	-0.013	-0.021	20.173	0.009	0.009	0.000	0.000	0.000	0.000
51	A	80	ALA	0	-0.027	-0.017	21.786	0.017	0.017	0.000	0.000	0.000	0.000
52	A	81	HIS	0	0.036	0.009	21.541	0.015	0.015	0.000	0.000	0.000	0.000
53	A	82	TRP	0	0.016	0.004	17.505	0.022	0.022	0.000	0.000	0.000	0.000
54	A	83	ASN	0	-0.029	-0.014	21.937	0.008	0.008	0.000	0.000	0.000	0.000
55	A	84	SER	0	-0.103	-0.044	24.433	0.019	0.019	0.000	0.000	0.000	0.000
56	A	85	LEU	0	-0.015	0.017	21.660	0.021	0.021	0.000	0.000	0.000	0.000
57	A	86	THR	0	-0.027	-0.022	25.480	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	87	ILE	0	0.019	-0.006	22.852	0.000	0.000	0.000	0.000	0.000	0.000
59	A	88	THR	0	-0.024	-0.019	22.900	0.004	0.004	0.000	0.000	0.000	0.000
60	A	89	GLU	-1	-0.907	-0.957	23.634	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	90	LEU	0	0.037	0.037	19.452	0.005	0.005	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.967	0.978	17.043	-0.186	-0.186	0.000	0.000	0.000	0.000
63	A	92	LYS	1	0.877	0.943	19.243	0.002	0.002	0.000	0.000	0.000	0.000
64	A	93	GLN	0	0.037	0.029	20.005	0.005	0.005	0.000	0.000	0.000	0.000
65	A	94	ALA	0	-0.009	0.020	14.914	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	95	GLN	0	-0.052	-0.034	11.598	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	96	GLN	0	0.027	0.008	8.469	0.093	0.093	0.000	0.000	0.000	0.000
68	A	97	VAL	0	-0.034	-0.022	12.462	-0.110	-0.110	0.000	0.000	0.000	0.000
69	A	98	PHE	0	-0.010	0.008	7.325	0.047	0.047	0.000	0.000	0.000	0.000
70	A	99	GLU	-1	-0.955	-0.985	12.162	0.004	0.004	0.000	0.000	0.000	0.000
71	A	100	ALA	0	0.018	0.017	13.242	0.050	0.050	0.000	0.000	0.000	0.000
72	A	101	THR	0	0.016	0.014	15.292	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	102	THR	0	-0.080	-0.053	18.244	0.008	0.008	0.000	0.000	0.000	0.000
74	A	103	ASN	0	0.128	0.062	17.769	0.007	0.007	0.000	0.000	0.000	0.000
75	A	104	GLN	0	0.044	-0.001	20.759	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	105	GLN	0	-0.062	-0.024	20.703	0.000	0.000	0.000	0.000	0.000	0.000
77	A	106	GLY	0	0.044	0.023	21.881	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	107	LYS	1	0.882	0.953	16.459	0.383	0.383	0.000	0.000	0.000	0.000
79	A	108	ALA	0	0.036	0.038	15.591	0.061	0.061	0.000	0.000	0.000	0.000
80	A	109	THR	0	-0.054	-0.031	11.671	-0.085	-0.085	0.000	0.000	0.000	0.000
81	A	110	PHE	0	0.004	-0.005	8.566	0.201	0.201	0.000	0.000	0.000	0.000
82	A	111	ASN	0	0.018	0.003	6.481	-0.659	-0.659	0.000	0.000	0.000	0.000
83	A	112	GLN	0	-0.004	-0.007	2.304	-8.002	-5.887	2.581	-1.786	-2.910	0.019
84	A	113	LEU	0	0.013	0.024	2.681	0.540	0.256	1.310	0.350	-1.375	-0.010
85	A	114	PRO	0	-0.019	0.001	2.180	-6.162	-5.956	6.848	-3.993	-3.061	-0.031
86	A	115	ASP	-1	-0.812	-0.869	3.325	-4.561	-4.375	0.021	-0.006	-0.201	-0.001
87	A	116	GLY	0	0.026	0.014	4.699	1.010	1.072	-0.001	-0.008	-0.053	0.000
88	A	117	ILE	0	0.003	0.020	8.093	-0.249	-0.249	0.000	0.000	0.000	0.000
89	A	118	TYR	0	-0.025	-0.049	5.654	0.494	0.494	0.000	0.000	0.000	0.000
90	A	119	TYR	0	0.016	-0.004	11.999	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	120	GLY	0	0.011	0.006	15.368	0.037	0.037	0.000	0.000	0.000	0.000
92	A	121	LEU	0	-0.019	-0.015	16.278	0.012	0.012	0.000	0.000	0.000	0.000
93	A	122	ALA	0	0.044	0.026	19.274	0.006	0.006	0.000	0.000	0.000	0.000
94	A	123	VAL	0	-0.036	-0.013	21.018	0.009	0.009	0.000	0.000	0.000	0.000
95	A	124	LYS	1	0.923	0.944	23.469	0.075	0.075	0.000	0.000	0.000	0.000
96	A	125	ALA	0	-0.001	0.002	26.808	0.001	0.001	0.000	0.000	0.000	0.000
97	A	126	GLY	0	-0.003	0.000	26.460	0.002	0.002	0.000	0.000	0.000	0.000
98	A	127	GLU	-1	-0.823	-0.892	26.936	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	128	LYS	1	0.940	0.984	23.755	0.176	0.176	0.000	0.000	0.000	0.000
100	A	129	ASN	0	0.035	0.017	25.123	0.010	0.010	0.000	0.000	0.000	0.000
101	A	130	ARG	1	0.862	0.917	26.238	0.076	0.076	0.000	0.000	0.000	0.000
102	A	131	ASN	0	0.002	-0.001	28.654	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	132	VAL	0	0.005	0.019	22.181	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	133	SER	0	-0.063	-0.034	24.198	0.012	0.012	0.000	0.000	0.000	0.000
105	A	134	ALA	0	-0.005	0.000	20.605	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	135	PHE	0	-0.035	-0.020	14.586	0.007	0.007	0.000	0.000	0.000	0.000
107	A	136	LEU	0	0.029	0.007	15.734	0.018	0.018	0.000	0.000	0.000	0.000
108	A	137	VAL	0	-0.056	-0.035	10.919	0.005	0.005	0.000	0.000	0.000	0.000
109	A	138	ASP	-1	-0.882	-0.945	11.609	-1.133	-1.133	0.000	0.000	0.000	0.000
110	A	139	LEU	0	-0.082	-0.043	5.130	0.065	0.065	0.000	0.000	0.000	0.000
111	A	140	SER	0	0.076	0.030	6.617	-0.528	-0.528	0.000	0.000	0.000	0.000
112	A	141	GLU	-1	-0.897	-0.942	6.830	-2.103	-2.103	0.000	0.000	0.000	0.000
113	A	142	ASP	-1	-0.856	-0.927	6.448	-4.476	-4.476	0.000	0.000	0.000	0.000
114	A	143	LYS	1	0.810	0.914	8.604	2.095	2.095	0.000	0.000	0.000	0.000
115	A	144	VAL	0	-0.017	-0.020	11.335	0.111	0.111	0.000	0.000	0.000	0.000
116	A	145	ILE	0	0.013	0.014	13.940	0.048	0.048	0.000	0.000	0.000	0.000
117	A	146	TYR	0	0.065	0.023	16.512	0.054	0.054	0.000	0.000	0.000	0.000
118	A	147	PRO	0	0.036	0.028	18.790	0.015	0.015	0.000	0.000	0.000	0.000
119	A	148	LYS	1	0.924	0.960	21.152	0.360	0.360	0.000	0.000	0.000	0.000
120	A	149	ILE	0	0.004	0.009	23.258	0.011	0.011	0.000	0.000	0.000	0.000
121	A	150	ILE	0	-0.038	-0.004	26.835	0.001	0.001	0.000	0.000	0.000	0.000
122	A	151	TRP	0	0.047	-0.013	30.386	0.014	0.014	0.000	0.000	0.000	0.000
123	A	152	SER	0	-0.035	-0.001	32.686	0.009	0.009	0.000	0.000	0.000	0.000
124	A	153	THR	0	0.002	-0.004	36.184	0.001	0.001	0.000	0.000	0.000	0.000
125	A	154	GLY	0	0.030	0.017	38.970	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	155	GLU	-1	-0.905	-0.943	42.388	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	156	LEU	0	-0.005	0.009	45.143	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	157	ASP	-1	-0.845	-0.914	46.959	-0.041	-0.041	0.000	0.000	0.000	0.000
129	A	158	LEU	0	-0.001	0.004	50.435	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	159	LEU	0	-0.050	-0.020	52.152	0.002	0.002	0.000	0.000	0.000	0.000
131	A	160	LYN	0	0.047	0.011	55.367	0.000	0.000	0.000	0.000	0.000	0.000
132	A	161	VAL	0	-0.020	-0.022	57.186	0.001	0.001	0.000	0.000	0.000	0.000
133	A	162	GLY	0	0.037	0.014	60.569	0.000	0.000	0.000	0.000	0.000	0.000
134	A	163	VAL	0	-0.075	-0.054	62.568	0.000	0.000	0.000	0.000	0.000	0.000
135	A	164	ASP	-1	-0.913	-0.973	65.377	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	165	GLY	0	0.018	0.011	69.094	0.000	0.000	0.000	0.000	0.000	0.000
137	A	166	ASP	-1	-0.942	-0.970	68.696	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	167	THR	0	-0.019	-0.001	69.300	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	168	LYS	1	0.847	0.893	62.558	0.032	0.032	0.000	0.000	0.000	0.000
140	A	169	LYS	1	0.945	0.979	65.095	0.019	0.019	0.000	0.000	0.000	0.000
141	A	170	PRO	0	0.023	0.008	61.400	0.000	0.000	0.000	0.000	0.000	0.000
142	A	171	LEU	0	-0.029	-0.004	60.316	0.002	0.002	0.000	0.000	0.000	0.000
143	A	172	ALA	0	-0.022	0.013	59.239	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	173	GLY	0	0.035	0.016	57.621	0.001	0.001	0.000	0.000	0.000	0.000
145	A	174	VAL	0	-0.038	0.000	54.723	0.001	0.001	0.000	0.000	0.000	0.000
146	A	175	VAL	0	0.041	0.023	50.806	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	176	PHE	0	0.026	-0.005	48.717	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.876	-0.935	44.298	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	178	LEU	0	0.020	0.004	41.716	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	179	TYR	0	-0.030	-0.007	39.085	0.003	0.003	0.000	0.000	0.000	0.000
151	A	180	GLU	-1	-0.876	-0.942	33.186	-0.087	-0.087	0.000	0.000	0.000	0.000
152	A	181	LYS	1	0.956	0.961	36.808	0.087	0.087	0.000	0.000	0.000	0.000
153	A	182	ASN	0	-0.060	-0.033	34.903	0.000	0.000	0.000	0.000	0.000	0.000
154	A	183	GLY	0	0.026	0.034	35.001	0.001	0.001	0.000	0.000	0.000	0.000
155	A	184	ARG	1	0.887	0.915	31.989	0.031	0.031	0.000	0.000	0.000	0.000
156	A	185	THR	0	-0.052	-0.033	34.166	0.008	0.008	0.000	0.000	0.000	0.000
157	A	186	PRO	0	-0.007	0.000	37.295	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	187	ILE	0	-0.024	-0.006	37.580	0.001	0.001	0.000	0.000	0.000	0.000
159	A	188	ARG	1	0.800	0.892	36.432	0.021	0.021	0.000	0.000	0.000	0.000
160	A	189	VAL	0	0.035	0.007	40.759	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	190	LYS	1	0.779	0.847	42.211	0.023	0.023	0.000	0.000	0.000	0.000
162	A	191	ASN	0	-0.009	-0.006	44.565	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	192	GLY	0	0.036	0.026	47.025	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	193	VAL	0	-0.019	-0.001	41.204	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	194	HIS	0	-0.019	0.003	36.457	0.000	0.000	0.000	0.000	0.000	0.000
166	A	195	SER	0	-0.006	-0.004	38.845	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	196	GLN	0	0.010	-0.015	31.689	0.000	0.000	0.000	0.000	0.000	0.000
168	A	197	ASP	-1	-0.796	-0.865	36.358	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	198	ILE	0	-0.022	-0.013	37.351	0.000	0.000	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.817	-0.900	39.669	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	200	ALA	0	-0.041	0.005	40.627	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	201	ALA	0	0.058	0.026	42.333	0.003	0.003	0.000	0.000	0.000	0.000
173	A	202	LYS	1	0.952	0.963	42.480	0.005	0.005	0.000	0.000	0.000	0.000
174	A	203	HIS	0	-0.043	-0.013	44.120	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	204	LEU	0	-0.018	0.005	45.288	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	205	GLU	-1	-0.878	-0.936	49.273	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	206	THR	0	-0.049	-0.033	53.047	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	207	ASP	-1	-0.719	-0.818	55.305	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	208	SER	0	-0.024	-0.037	57.394	0.000	0.000	0.000	0.000	0.000	0.000
180	A	209	SER	0	-0.115	-0.092	58.630	0.000	0.000	0.000	0.000	0.000	0.000
181	A	210	GLY	0	0.018	0.002	58.742	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	211	HIS	1	0.809	0.875	54.613	0.036	0.036	0.000	0.000	0.000	0.000
183	A	212	ILE	0	0.056	0.054	49.103	0.002	0.002	0.000	0.000	0.000	0.000
184	A	213	ARG	1	0.888	0.949	49.791	0.038	0.038	0.000	0.000	0.000	0.000
185	A	214	ILE	0	-0.007	0.006	43.481	0.002	0.002	0.000	0.000	0.000	0.000
186	A	215	SER	0	0.040	0.025	44.384	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	216	GLY	0	0.021	-0.006	40.359	0.002	0.002	0.000	0.000	0.000	0.000
188	A	217	LEU	0	0.003	0.004	38.873	0.000	0.000	0.000	0.000	0.000	0.000
189	A	218	ILE	0	0.016	0.019	32.444	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	219	HIS	0	-0.003	0.012	34.425	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	220	GLY	0	0.009	0.009	35.630	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	221	ASP	-1	-0.868	-0.912	36.961	-0.089	-0.089	0.000	0.000	0.000	0.000
193	A	222	TYR	0	-0.042	-0.067	37.090	0.000	0.000	0.000	0.000	0.000	0.000
194	A	223	VAL	0	-0.014	-0.009	40.551	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	224	LEU	0	-0.001	0.008	43.132	0.002	0.002	0.000	0.000	0.000	0.000
196	A	225	LYS	1	0.974	0.978	45.296	0.022	0.022	0.000	0.000	0.000	0.000
197	A	226	GLU	-1	-0.767	-0.894	47.458	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	227	ILE	0	-0.114	-0.058	47.572	0.001	0.001	0.000	0.000	0.000	0.000
199	A	228	GLU	-1	-0.925	-0.973	51.565	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	229	THR	0	-0.039	-0.058	55.196	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	230	GLN	0	-0.032	-0.029	58.104	0.002	0.002	0.000	0.000	0.000	0.000
202	A	231	SER	0	0.000	-0.003	61.561	0.000	0.000	0.000	0.000	0.000	0.000
203	A	232	GLY	0	-0.003	-0.008	64.411	0.000	0.000	0.000	0.000	0.000	0.000
204	A	233	TYR	0	-0.069	-0.033	61.973	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	234	GLN	0	-0.001	0.000	60.383	0.002	0.002	0.000	0.000	0.000	0.000
206	A	235	ILE	0	0.030	0.023	53.770	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	236	GLY	0	-0.071	-0.026	57.054	0.001	0.001	0.000	0.000	0.000	0.000
208	A	237	GLN	0	-0.040	-0.040	51.906	0.000	0.000	0.000	0.000	0.000	0.000
209	A	238	ALA	0	0.022	0.012	50.311	0.000	0.000	0.000	0.000	0.000	0.000
210	A	239	GLU	-1	-0.910	-0.955	44.718	-0.037	-0.037	0.000	0.000	0.000	0.000
211	A	240	THR	0	-0.020	0.005	47.554	0.000	0.000	0.000	0.000	0.000	0.000
212	A	241	ALA	0	-0.012	0.000	44.087	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	242	VAL	0	0.007	-0.003	43.660	0.001	0.001	0.000	0.000	0.000	0.000
214	A	243	THR	0	0.005	-0.013	40.596	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	244	ILE	0	-0.039	0.003	40.186	0.002	0.002	0.000	0.000	0.000	0.000
216	A	245	GLU	-1	-0.834	-0.920	40.409	-0.096	-0.096	0.000	0.000	0.000	0.000
217	A	246	LYS	1	0.896	0.921	36.114	0.148	0.148	0.000	0.000	0.000	0.000
218	A	247	SER	0	-0.056	-0.039	40.688	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	248	LYS	1	0.833	0.919	43.512	0.087	0.087	0.000	0.000	0.000	0.000
220	A	249	THR	0	-0.015	-0.010	45.430	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	250	VAL	0	-0.044	-0.010	45.534	0.000	0.000	0.000	0.000	0.000	0.000
222	A	251	THR	0	0.003	-0.004	48.218	0.002	0.002	0.000	0.000	0.000	0.000
223	A	252	VAL	0	-0.002	-0.002	49.445	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	253	THR	0	-0.009	-0.009	52.171	0.003	0.003	0.000	0.000	0.000	0.000
225	A	254	ILE	0	0.006	0.015	50.894	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	255	GLU	-1	-0.812	-0.895	55.433	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	256	ASN	0	0.025	0.068	57.472	0.002	0.002	0.000	0.000	0.000	0.000
228	A	257	LYS	1	0.870	0.937	60.193	0.029	0.029	0.000	0.000	0.000	0.000
229	A	258	LYS	1	0.959	0.988	63.227	0.018	0.018	0.000	0.000	0.000	0.000
230	A	259	VAL	0	-0.023	-0.004	64.627	0.000	0.000	0.000	0.000	0.000	0.000
231	A	260	PRO	0	-0.007	0.014	65.974	0.000	0.000	0.000	0.000	0.000	0.000
232	A	261	THR	0	-0.017	-0.024	69.034	0.001	0.001	0.000	0.000	0.000	0.000
233	A	262	PRO	0	0.000	0.015	71.019	0.000	0.000	0.000	0.000	0.000	0.000
234	A	263	LYS	1	0.967	0.974	74.051	0.010	0.010	0.000	0.000	0.000	0.000
235	A	264	VAL	0	0.011	0.000	75.193	0.000	0.000	0.000	0.000	0.000	0.000
236	A	265	PRO	0	0.018	0.020	75.071	0.000	0.000	0.000	0.000	0.000	0.000
237	A	266	SER	0	-0.008	0.001	78.144	0.001	0.001	0.000	0.000	0.000	0.000
238	A	267	ARG	1	0.995	0.995	80.025	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:SER)