FMO DATABASE

FMODB ID: LZ859

Calculation Name: 2PH3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PH3

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SL78

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2964159.543074
FMO2-HF: Nuclear repulsion	2872750.328837
FMO2-HF: Total energy	-91409.214237
FMO2-MP2: Total energy	-91677.909022

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:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-43.973	-22.527	17.436	-15.239	-23.643	-0.12

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.071 / q_NPA : -0.069

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	3	LYS	1	0.778	0.956	3.652	-18.051	-2.607	-0.463	-6.806	-8.175	-0.036
4	A	4	ALA	0	-0.056	-0.042	3.858	-1.503	-1.442	0.000	-0.083	0.021	0.000
5	A	5	LEU	0	0.016	0.033	6.730	0.202	0.202	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.023	0.030	9.721	0.031	0.031	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.055	0.020	12.321	0.041	0.041	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.004	-0.001	15.827	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.010	-0.001	15.011	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.005	0.000	17.023	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.914	0.947	20.275	0.162	0.162	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.079	0.041	20.118	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.056	0.020	16.759	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.069	0.037	15.590	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.873	0.960	15.016	0.236	0.236	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.009	0.008	15.732	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.006	-0.005	10.785	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.010	-0.024	11.263	-0.155	-0.155	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.047	-0.034	11.778	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.797	0.879	10.400	0.820	0.820	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.025	0.012	6.123	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.040	-0.018	8.453	-0.284	-0.284	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.844	-0.906	10.987	-0.629	-0.629	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.923	-0.938	7.135	-1.325	-1.325	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.009	0.004	7.224	-0.362	-0.362	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.043	-0.026	2.606	-2.111	-0.850	0.794	-0.754	-1.300	-0.006
27	A	27	ALA	0	-0.047	-0.021	6.896	0.663	0.663	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.026	-0.024	7.890	-0.287	-0.287	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.027	0.017	10.454	0.187	0.187	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.008	-0.011	12.763	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.050	0.013	15.236	0.039	0.039	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.059	-0.013	17.196	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.029	0.024	20.845	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.009	-0.008	23.948	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.041	-0.026	25.790	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	ARG	1	1.019	0.999	24.250	0.072	0.072	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.824	-0.910	24.267	-0.125	-0.125	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.802	0.887	23.215	0.207	0.207	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.029	-0.013	20.268	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.893	-0.943	20.043	-0.233	-0.233	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.830	-0.888	21.630	-0.253	-0.253	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.070	-0.034	16.676	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.022	0.005	16.937	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.847	-0.911	17.688	-0.286	-0.286	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.823	-0.888	18.662	-0.357	-0.357	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.020	0.000	13.830	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.831	0.899	15.008	0.235	0.235	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.838	0.910	16.917	0.280	0.280	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.741	0.849	15.330	0.481	0.481	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.043	0.033	13.984	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.055	-0.042	10.722	-0.032	-0.032	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.038	-0.019	9.974	0.141	0.141	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.027	-0.013	11.440	0.126	0.126	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.001	0.019	12.113	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.017	0.016	14.456	0.091	0.091	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.009	0.016	15.731	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.005	-0.004	15.395	0.040	0.040	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.003	-0.014	19.043	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.007	-0.011	20.594	0.020	0.020	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.011	-0.008	22.606	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.004	-0.011	19.220	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.014	-0.002	23.296	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.876	-0.913	26.191	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.019	0.002	25.170	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.890	-0.973	23.998	0.101	0.101	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.004	0.010	23.247	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.030	-0.021	19.881	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.004	-0.012	18.634	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.010	0.009	18.808	0.026	0.026	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.012	0.027	15.802	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.016	-0.011	12.443	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.018	-0.015	13.849	0.042	0.042	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.025	0.008	15.977	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.012	-0.013	12.004	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.020	-0.016	11.400	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.938	-0.967	12.451	0.334	0.334	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.065	-0.033	14.032	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.048	-0.025	8.852	-0.080	-0.080	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.020	0.026	10.606	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.044	-0.043	8.562	0.321	0.321	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.015	-0.033	7.209	-0.336	-0.336	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.798	-0.888	1.901	-7.050	-9.562	9.110	-3.263	-3.335	-0.040
83	A	83	THR	0	0.022	0.010	2.606	0.866	1.600	0.118	-0.278	-0.573	0.000
84	A	84	LEU	0	-0.033	-0.007	5.254	-0.033	-0.014	-0.001	0.000	-0.018	0.000
85	A	85	VAL	0	0.030	0.012	8.639	0.088	0.088	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.013	-0.005	11.139	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.009	-0.028	14.764	0.019	0.019	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.074	-0.025	16.581	0.015	0.015	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.027	0.019	19.658	0.018	0.018	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.094	-0.047	22.916	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.003	-0.018	26.652	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.942	0.956	29.743	0.043	0.043	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.806	-0.863	32.484	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.027	0.012	35.033	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.014	0.009	38.068	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.063	0.015	38.424	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.004	-0.008	40.532	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.901	0.952	42.805	0.019	0.019	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.079	-0.014	35.750	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.900	0.958	39.478	0.018	0.018	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.843	-0.924	38.196	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.825	-0.914	36.257	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.895	-0.955	34.643	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.005	-0.013	33.227	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.942	-0.972	31.997	0.013	0.013	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.012	-0.005	30.555	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.028	-0.015	28.354	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.007	-0.006	27.090	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.807	-0.864	26.243	0.040	0.040	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.001	-0.010	24.356	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.029	-0.014	22.567	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.032	-0.003	22.056	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	0.019	22.022	0.016	0.016	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.014	0.002	21.412	0.019	0.019	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.026	0.023	16.838	0.008	0.008	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.033	0.012	17.745	0.036	0.036	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.756	0.870	18.948	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.024	-0.006	14.892	0.040	0.040	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.000	-0.023	14.091	0.047	0.047	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.837	0.929	14.673	-0.109	-0.109	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.764	-0.853	15.999	0.327	0.327	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.049	0.023	10.600	0.070	0.070	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.040	0.013	11.428	0.200	0.200	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.815	0.898	13.134	-0.186	-0.186	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.037	-0.017	10.957	0.058	0.058	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.018	0.019	6.904	0.196	0.196	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.054	-0.027	9.674	0.195	0.195	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.869	0.943	11.825	-0.722	-0.722	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.011	0.008	6.565	-0.126	-0.126	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.874	0.949	6.576	-0.578	-0.578	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.067	0.031	2.682	-4.885	-2.316	4.614	-1.458	-5.725	-0.005
132	A	132	GLY	0	0.021	0.010	5.806	0.166	0.166	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.809	0.939	4.413	-1.842	-1.623	-0.001	-0.012	-0.206	0.000
134	A	134	ILE	0	0.020	0.002	6.642	-0.421	-0.421	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.011	0.002	9.025	0.021	0.021	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.005	-0.015	11.563	-0.073	-0.073	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.036	0.035	13.658	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	THR	0	0.003	0.001	16.995	0.015	0.015	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.000	-0.018	20.388	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.056	0.039	23.311	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.003	0.008	25.420	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.024	-0.010	25.891	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.075	-0.040	23.996	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.011	-0.010	28.113	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.005	0.004	30.622	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.032	-0.019	32.463	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.030	0.017	34.142	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.006	-0.007	35.927	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	GLN	0	0.003	-0.019	30.184	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.036	0.018	32.493	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.009	-0.008	32.115	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.020	0.011	24.637	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.025	0.024	27.807	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.032	0.019	28.405	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.049	-0.029	25.970	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.890	0.938	20.657	0.086	0.086	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.054	0.032	23.660	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.002	-0.002	25.126	0.011	0.011	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.000	0.004	18.353	0.017	0.017	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.001	0.021	20.367	0.017	0.017	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.007	-0.002	21.439	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.012	-0.017	17.767	0.024	0.024	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.005	-0.014	15.961	0.025	0.025	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.931	0.973	17.708	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.002	0.002	20.037	0.020	0.020	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.027	0.019	15.486	0.025	0.025	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.001	0.005	15.543	0.053	0.053	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.923	0.951	16.349	-0.094	-0.094	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.906	-0.910	18.760	0.281	0.281	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.047	-0.076	13.863	0.054	0.054	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.051	0.051	13.250	0.088	0.088	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.030	-0.006	12.683	0.054	0.054	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.809	0.880	12.011	-0.469	-0.469	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.042	0.030	7.959	0.168	0.168	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.038	-0.006	7.309	0.339	0.339	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.039	-0.009	9.097	-0.153	-0.153	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.011	-0.003	10.279	0.044	0.044	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.010	-0.009	11.391	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.004	0.001	13.903	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.028	0.013	13.794	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.001	-0.005	16.646	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.001	0.007	19.047	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.038	0.009	21.452	0.019	0.019	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.038	-0.019	25.011	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.015	0.001	21.777	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.909	-0.949	25.022	-0.126	-0.126	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.034	-0.036	23.512	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.795	-0.925	25.309	-0.172	-0.172	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.058	-0.038	27.527	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.064	0.029	27.772	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.932	-0.958	30.300	-0.114	-0.114	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.910	0.956	31.199	0.116	0.116	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.039	0.004	31.960	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.038	0.008	35.593	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.017	-0.030	37.898	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.939	-0.969	39.287	-0.054	-0.054	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.043	0.021	35.104	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.845	0.931	33.988	0.094	0.094	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.809	-0.896	35.397	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.000	0.008	37.888	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.051	-0.032	30.939	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	0.017	0.009	32.687	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.908	0.963	34.264	0.061	0.061	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.075	-0.049	33.580	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.020	0.006	29.441	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.004	0.011	30.971	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.053	-0.028	29.290	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.008	0.018	31.293	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.766	0.846	24.649	0.172	0.172	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.040	0.048	27.963	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.015	-0.014	24.089	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.874	0.908	21.444	0.266	0.266	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.027	0.007	19.869	-0.012	-0.012	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.824	-0.922	17.450	-0.310	-0.310	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.779	-0.861	16.839	-0.245	-0.245	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.002	0.002	15.952	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.002	0.000	13.371	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.818	-0.882	12.188	-0.641	-0.641	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.027	-0.003	12.589	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.026	-0.027	9.202	0.045	0.045	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.045	0.020	7.931	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.045	-0.014	7.815	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.022	-0.025	9.070	0.098	0.098	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.025	-0.013	4.292	0.260	0.344	-0.001	-0.005	-0.078	0.000
225	A	225	SER	0	0.048	0.040	3.885	0.920	1.152	0.001	-0.048	-0.186	0.000
226	A	226	GLU	-1	-0.866	-0.958	2.530	-9.694	-6.359	3.265	-2.532	-4.068	-0.033
227	A	227	LYS	1	0.892	0.939	5.406	0.793	0.793	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.003	0.016	8.446	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.018	0.002	8.595	0.107	0.107	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.043	-0.019	9.116	0.051	0.051	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.011	0.007	12.262	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.064	0.019	12.734	0.083	0.083	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.001	0.000	14.861	-0.034	-0.034	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.040	-0.013	16.397	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.020	-0.016	16.845	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.018	0.013	15.458	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.010	-0.001	18.689	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.009	-0.004	17.764	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.769	-0.896	21.160	-0.103	-0.103	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.026	0.017	24.835	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.014	-0.002	26.728	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.039	-0.005	28.109	0.008	0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.011	-0.034	26.370	0.010	0.010	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.013	0.007	27.918	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.042	-0.024	22.276	0.015	0.015	0.000	0.000	0.000	0.000

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