FMO DATABASE

FMODB ID: 39Y2L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2962067.283337
FMO2-HF: Nuclear repulsion	2870659.909084
FMO2-HF: Total energy	-91407.374253
FMO2-MP2: Total energy	-91676.163512

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.
-48.447	-24.263	15.456	-15.405	-24.232	-0.142

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 : -0.079 / q_NPA : -0.087

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	0.717	0.915	3.506	-18.524	-3.141	-0.336	-6.806	-8.241	-0.050
4	A	4	ALA	0	-0.060	-0.077	3.825	-0.993	-0.929	0.000	-0.101	0.037	0.000
5	A	5	LEU	0	0.018	0.051	6.689	0.199	0.199	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.025	0.031	9.980	0.010	0.010	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.038	0.013	12.267	0.054	0.054	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.006	-0.012	15.776	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.012	0.001	15.027	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.019	0.009	17.061	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.936	0.966	20.308	0.187	0.187	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.086	0.047	20.146	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.062	0.025	16.694	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.062	0.032	15.616	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.933	0.980	15.045	0.253	0.253	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.002	0.005	15.759	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.014	-0.003	10.719	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.010	-0.023	11.285	-0.155	-0.155	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.051	-0.038	11.809	-0.102	-0.102	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.851	0.925	10.102	0.829	0.829	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.016	0.003	6.030	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.032	-0.012	8.474	-0.264	-0.264	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.870	-0.922	11.015	-0.596	-0.596	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.923	-0.941	7.027	-1.290	-1.290	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.024	-0.005	7.246	-0.331	-0.331	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.042	-0.026	2.759	-1.785	-0.748	0.335	-0.477	-0.894	-0.004
27	A	27	ALA	0	-0.043	-0.020	6.933	0.672	0.672	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.027	-0.029	7.856	-0.320	-0.320	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.037	0.020	10.415	0.199	0.199	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.025	-0.015	12.727	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.088	0.035	15.189	0.039	0.039	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.042	-0.019	17.151	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.019	0.021	20.796	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.008	-0.008	23.901	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.043	-0.026	25.800	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ARG	1	1.055	1.017	24.190	0.085	0.085	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.886	-0.936	24.225	-0.128	-0.128	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.873	0.935	22.649	0.227	0.227	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.003	-0.028	20.174	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.928	-0.952	20.089	-0.219	-0.219	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.908	-0.957	21.675	-0.209	-0.209	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.120	-0.049	16.708	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.023	0.006	16.980	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.838	-0.917	17.731	-0.268	-0.268	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.865	-0.917	18.736	-0.341	-0.341	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.026	0.001	13.862	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.854	0.921	15.042	0.229	0.229	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.844	0.912	16.954	0.267	0.267	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.773	0.881	15.304	0.474	0.474	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.047	0.036	14.002	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.062	-0.040	10.794	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.023	-0.010	9.925	0.146	0.146	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.034	-0.015	11.194	0.127	0.127	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.017	0.022	12.089	-0.136	-0.136	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.013	0.011	14.427	0.091	0.091	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.009	0.015	15.696	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.008	-0.008	15.113	0.039	0.039	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.013	-0.014	19.009	-0.022	-0.022	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.021	-0.007	20.644	0.020	0.020	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.056	0.033	22.571	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.002	-0.012	19.172	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.009	-0.003	23.258	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.933	-0.954	26.158	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.031	0.001	25.142	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.915	-0.980	23.977	0.054	0.054	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.011	0.011	23.234	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.033	-0.026	19.855	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.010	-0.006	18.613	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.021	0.014	18.798	0.020	0.020	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.001	0.021	15.769	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.010	-0.011	12.418	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	72	HIS	0	-0.020	-0.012	13.843	0.037	0.037	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.022	0.006	15.978	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.010	-0.010	11.926	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.018	-0.016	11.358	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.941	-0.970	12.419	0.327	0.327	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.072	-0.030	13.822	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.045	-0.022	8.787	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.014	0.020	10.557	0.044	0.044	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.061	-0.040	8.500	0.358	0.358	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.003	-0.024	7.210	-0.340	-0.340	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.794	-0.865	2.029	-10.031	-9.628	6.692	-3.173	-3.922	-0.044
83	A	83	THR	0	0.009	-0.026	2.522	0.661	1.559	0.149	-0.391	-0.656	0.001
84	A	84	LEU	0	-0.045	-0.012	5.221	0.058	0.069	-0.001	-0.001	-0.009	0.000
85	A	85	VAL	0	0.023	0.006	8.730	0.084	0.084	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.001	0.005	11.125	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.013	-0.013	14.715	0.028	0.028	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.087	-0.031	16.605	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.029	0.016	19.653	0.015	0.015	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.094	-0.047	22.940	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.030	0.012	26.679	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.952	0.959	29.766	0.066	0.066	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.825	-0.896	32.585	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.009	0.000	35.053	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.009	0.007	38.084	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.060	0.014	38.628	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.001	-0.005	40.545	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.894	0.947	42.811	0.033	0.033	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.082	-0.015	35.811	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.955	0.992	39.525	0.034	0.034	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.834	-0.916	38.151	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.889	-0.952	36.213	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.888	-0.950	34.600	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.001	-0.013	32.703	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.939	-0.974	31.954	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.008	0.001	30.515	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.021	-0.018	28.055	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.025	0.008	27.045	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.838	-0.893	26.205	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.011	-0.018	24.303	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.029	-0.010	22.523	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.027	0.002	22.012	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.017	21.989	0.009	0.009	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.027	0.012	21.340	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.031	0.025	16.940	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.001	0.000	17.718	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.753	0.869	18.931	0.016	0.016	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.014	-0.002	14.929	0.036	0.036	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.002	-0.020	14.072	0.024	0.024	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.883	0.953	14.665	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.812	-0.910	15.981	0.228	0.228	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.041	0.022	10.544	0.064	0.064	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.041	0.012	11.438	0.158	0.158	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.850	0.936	13.142	-0.123	-0.123	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.021	-0.009	10.893	0.059	0.059	0.000	0.000	0.000	0.000
126	A	126	MET	0	0.014	0.020	6.856	0.184	0.184	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.059	-0.035	9.022	0.128	0.128	0.000	0.000	0.000	0.000
128	A	128	LYS	1	0.866	0.939	11.481	-0.598	-0.598	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.011	0.009	6.040	-0.081	-0.081	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.895	0.959	6.184	-0.406	-0.406	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.052	0.027	2.701	-6.223	-3.224	3.965	-1.529	-5.434	-0.003
132	A	132	GLY	0	0.024	0.010	5.271	0.222	0.285	-0.001	-0.001	-0.061	0.000
133	A	133	ARG	1	0.803	0.938	4.432	-1.365	-1.176	-0.001	-0.008	-0.180	0.000
134	A	134	ILE	0	0.020	0.002	6.622	-0.411	-0.411	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.009	0.004	8.986	0.042	0.042	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.013	-0.029	11.566	-0.074	-0.074	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.030	0.036	13.675	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.003	-0.013	17.003	0.020	0.020	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.016	-0.003	20.393	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.052	0.035	23.314	0.012	0.012	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.000	0.007	25.416	0.010	0.010	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.027	-0.015	25.890	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.073	-0.040	24.023	0.009	0.009	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.010	-0.014	28.105	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.003	0.004	30.618	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.028	-0.015	32.447	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.034	0.016	34.147	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.009	-0.006	35.934	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.001	-0.008	30.359	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.044	0.021	32.504	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.009	-0.006	32.045	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.011	0.003	24.541	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.032	0.022	27.819	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.032	0.019	28.411	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.054	-0.025	25.982	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.892	0.951	20.952	0.131	0.131	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.060	0.032	23.663	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.001	0.000	25.126	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.001	0.005	18.381	0.012	0.012	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.009	0.011	20.331	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.002	0.000	21.432	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.008	-0.017	17.574	0.018	0.018	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.010	0.004	15.949	0.014	0.014	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.938	0.974	17.687	0.035	0.035	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.001	0.001	20.024	0.016	0.016	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.019	0.017	15.469	0.020	0.020	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.001	0.004	15.532	0.037	0.037	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.909	0.945	16.167	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.930	-0.939	18.520	0.169	0.169	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.070	-0.079	13.775	0.046	0.046	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.081	0.071	12.899	0.054	0.054	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.038	-0.008	12.547	0.027	0.027	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.832	0.896	11.566	-0.311	-0.311	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.051	0.038	7.615	0.108	0.108	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.028	-0.002	7.031	0.183	0.183	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.047	-0.011	9.244	-0.094	-0.094	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.012	-0.002	10.264	0.023	0.023	0.000	0.000	0.000	0.000
178	A	178	ASN	0	0.008	-0.008	11.359	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.007	0.009	13.898	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.021	0.006	13.761	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.010	-0.011	16.638	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.005	0.001	19.040	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.042	0.013	21.451	0.018	0.018	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.034	-0.015	25.013	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.022	-0.001	21.786	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.898	-0.944	25.028	-0.140	-0.140	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.042	-0.043	23.561	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.807	-0.928	25.168	-0.190	-0.190	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.047	-0.033	27.592	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.054	0.024	27.671	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.924	-0.953	30.316	-0.119	-0.119	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.897	0.948	31.474	0.126	0.126	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.032	0.006	32.062	0.007	0.007	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.039	0.009	35.611	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.061	0.020	37.911	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.936	-0.964	39.296	-0.062	-0.062	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.024	0.009	35.110	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.853	0.934	34.102	0.101	0.101	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.866	-0.937	35.401	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.010	0.002	37.888	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.061	-0.037	30.956	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.005	-0.001	32.824	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.917	0.973	34.262	0.066	0.066	0.000	0.000	0.000	0.000
204	A	204	GLN	0	-0.047	-0.037	33.498	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	ILE	0	-0.018	0.004	29.420	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.003	0.016	30.884	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.052	-0.031	29.276	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.011	0.019	31.277	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.818	0.894	25.165	0.172	0.172	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.021	0.040	27.990	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.021	-0.019	24.085	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.970	0.975	20.986	0.270	0.270	0.000	0.000	0.000	0.000
213	A	213	PRO	0	0.028	0.009	19.877	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.887	-0.966	17.452	-0.332	-0.332	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.838	-0.919	16.837	-0.254	-0.254	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.004	0.001	15.819	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.002	0.002	13.270	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.852	-0.916	12.183	-0.620	-0.620	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.028	-0.003	12.569	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.022	-0.031	9.207	0.036	0.036	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.036	0.016	7.920	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.048	-0.013	7.787	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.017	-0.022	9.031	0.101	0.101	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.025	-0.015	4.296	0.232	0.310	-0.001	-0.005	-0.072	0.000
225	A	225	SER	0	0.060	0.051	3.844	0.854	1.101	0.002	-0.053	-0.195	0.000
226	A	226	GLU	-1	-0.843	-0.947	2.272	-10.395	-7.583	4.653	-2.860	-4.605	-0.042
227	A	227	LYS	1	0.880	0.927	5.584	0.456	0.456	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.015	0.015	8.650	-0.045	-0.045	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.025	0.003	9.008	0.073	0.073	0.000	0.000	0.000	0.000
230	A	230	TYR	0	-0.043	-0.019	9.589	0.024	0.024	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.009	0.006	12.680	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.055	0.015	12.742	0.055	0.055	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.006	0.000	14.898	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	234	GLN	0	-0.051	-0.016	16.373	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.001	-0.001	16.826	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.008	0.004	15.560	0.007	0.007	0.000	0.000	0.000	0.000
237	A	237	CYS	0	-0.008	0.000	18.668	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.015	-0.007	17.732	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.765	-0.903	21.147	-0.126	-0.126	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.023	0.015	24.823	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.017	-0.002	26.713	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.046	-0.006	28.090	0.008	0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.013	-0.023	26.337	0.010	0.010	0.000	0.000	0.000	0.000
244	A	244	PRO	0	-0.008	0.015	27.898	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	245	HIS	0	-0.056	-0.033	22.082	0.012	0.012	0.000	0.000	0.000	0.000

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