FMO DATABASE

FMODB ID: 5362Z

Calculation Name: 1XIP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XIP

Chain ID: A

ChEMBL ID:

UniProt ID: P40477

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	OptAll
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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6167117.443203
FMO2-HF: Nuclear repulsion	6025266.264591
FMO2-HF: Total energy	-141851.178613
FMO2-MP2: Total energy	-142271.390705

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:ALA)

Summations of interaction energy for fragment #1(A:1: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.
-1.181	1.611	0.035	-1.197	-1.63	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.023

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	SER	0	-0.062	-0.031	3.671	-0.244	1.113	-0.007	-0.694	-0.655	0.000
4	A	4	LEU	0	0.040	0.030	6.064	0.131	0.131	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.878	0.931	9.750	0.623	0.623	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.856	-0.939	12.512	-0.157	-0.157	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.843	-0.921	16.328	-0.139	-0.139	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.068	-0.032	17.501	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.040	-0.018	19.767	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.016	-0.027	23.355	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.907	-0.934	26.240	-0.108	-0.108	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.007	0.000	28.713	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.053	-0.044	31.974	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.911	-0.941	33.914	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.933	-0.958	35.348	-0.065	-0.065	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.044	0.008	31.415	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.040	0.006	35.684	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	PHE	0	-0.016	-0.008	33.026	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.922	0.960	38.645	0.030	0.030	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.032	0.017	42.331	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.046	-0.037	43.484	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.009	0.008	45.259	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.032	0.003	43.183	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.830	0.915	46.587	0.013	0.013	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.024	0.006	47.012	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.025	-0.012	44.308	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.070	-0.032	44.151	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.002	0.011	47.621	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.097	0.067	45.014	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.009	-0.016	40.256	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.043	-0.029	43.622	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.745	-0.840	40.974	0.011	0.011	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.943	0.984	39.998	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.006	0.003	36.698	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.029	-0.010	36.498	0.003	0.003	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.022	0.017	30.410	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.053	-0.038	30.795	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.019	-0.016	27.844	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.033	-0.002	29.970	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.020	0.015	29.234	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.020	-0.029	33.579	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.012	-0.017	36.602	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.800	-0.880	36.381	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.007	-0.022	37.969	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.020	0.016	38.949	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.046	-0.014	38.662	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.048	-0.025	41.163	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.805	0.879	43.133	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.000	0.006	45.291	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.038	-0.006	44.783	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.002	0.006	42.535	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.000	-0.008	41.071	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.024	0.013	41.174	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.030	-0.023	40.671	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.033	-0.004	40.927	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.059	0.047	43.118	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.033	-0.012	44.224	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.823	0.920	45.600	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.017	0.007	44.061	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.033	-0.023	45.228	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.035	0.022	45.274	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.027	-0.004	46.776	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.860	-0.923	47.390	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.009	0.004	42.752	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.011	-0.016	46.743	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.033	-0.010	49.486	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.016	0.011	44.386	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.958	0.981	46.406	0.022	0.022	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.840	-0.903	48.021	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	70	HIS	0	-0.083	-0.036	50.274	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.001	0.006	45.780	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.059	-0.058	47.436	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.071	-0.034	50.056	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.843	-0.917	53.744	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.089	-0.046	56.374	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.001	0.005	54.556	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.007	-0.002	55.625	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.066	0.049	48.830	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.081	-0.041	53.174	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.028	0.010	48.952	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.872	0.930	50.547	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	TRP	0	0.033	0.015	46.304	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.828	-0.901	49.279	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.851	0.930	47.210	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.844	-0.913	47.857	0.010	0.010	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.085	-0.055	42.865	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.031	0.004	43.617	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.804	-0.910	38.824	0.027	0.027	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.021	-0.008	38.728	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.028	0.013	32.569	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.003	-0.004	31.487	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.033	-0.009	35.211	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.018	-0.005	35.119	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.033	0.022	37.251	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.041	-0.028	36.171	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.004	0.009	38.550	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.840	-0.909	40.913	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.051	-0.038	42.324	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.001	0.007	41.137	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.032	-0.015	36.263	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.029	-0.002	39.043	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.012	-0.016	35.385	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.020	0.000	37.414	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.906	0.970	31.891	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.033	-0.024	35.197	0.006	0.006	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.017	-0.002	37.846	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.017	0.029	35.965	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.001	-0.010	38.779	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.033	0.005	40.824	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.049	-0.008	43.165	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.817	-0.899	45.399	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.011	-0.018	44.325	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.978	-0.976	48.463	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.938	-0.945	51.242	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.011	-0.008	49.339	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.050	-0.056	51.864	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.837	-0.882	49.827	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.022	-0.009	44.596	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.808	0.869	46.362	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.012	-0.017	42.968	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.064	-0.017	39.271	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.012	-0.018	36.469	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.028	-0.022	39.100	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.002	0.014	34.196	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.936	-0.962	33.576	0.057	0.057	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.837	0.910	31.775	-0.056	-0.056	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.055	0.032	33.338	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.003	0.022	29.932	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.050	0.031	27.037	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.021	0.018	23.498	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.011	0.002	28.091	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.904	0.952	25.592	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ASN	0	0.036	0.023	28.774	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.013	-0.003	26.166	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.022	-0.017	29.054	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.041	-0.016	32.015	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.007	-0.007	29.520	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.029	0.029	30.558	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.003	-0.001	24.179	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.010	-0.014	27.224	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.004	0.022	22.688	0.005	0.005	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.047	0.006	26.224	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.004	-0.021	26.750	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.052	-0.019	26.905	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.031	-0.031	22.204	0.017	0.017	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.865	-0.913	22.579	0.117	0.117	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.004	0.003	20.425	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.014	-0.011	23.784	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.039	0.010	26.578	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.022	0.011	28.625	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.799	-0.866	32.418	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.043	0.020	34.159	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.912	0.972	36.973	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.076	-0.079	36.850	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.845	0.915	37.638	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.038	-0.007	35.375	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.019	-0.004	32.050	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.743	0.857	26.593	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.057	0.020	25.567	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.065	-0.035	21.989	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.021	0.013	18.591	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	GLN	0	-0.049	-0.041	19.609	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.007	-0.005	18.715	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.052	0.036	18.244	0.019	0.019	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.040	-0.040	18.817	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.016	0.027	19.345	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.018	-0.029	18.805	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.739	-0.839	19.809	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.022	-0.025	20.376	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.070	0.037	21.404	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.045	-0.050	23.834	0.007	0.007	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.050	-0.022	22.332	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.008	0.001	15.221	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.032	-0.009	18.402	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.021	0.020	15.548	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.023	-0.030	14.988	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.050	0.046	13.641	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.019	-0.011	13.277	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.877	0.923	15.636	-0.147	-0.147	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.881	-0.905	12.968	0.456	0.456	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.773	0.872	12.680	-0.282	-0.282	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.080	-0.047	9.226	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.033	0.003	9.145	-0.139	-0.139	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.006	-0.011	9.529	0.011	0.011	0.000	0.000	0.000	0.000
185	A	185	SER	0	0.028	0.013	11.872	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.004	-0.007	13.501	0.016	0.016	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.036	0.032	16.238	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	188	TRP	0	0.001	-0.004	18.678	0.021	0.021	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.965	0.957	22.018	0.023	0.023	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.049	-0.021	25.651	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.064	0.037	27.071	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.855	-0.899	25.136	0.036	0.036	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.017	-0.013	19.695	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.943	-0.960	18.124	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.784	0.875	11.332	-0.249	-0.249	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.009	0.019	13.004	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.005	-0.010	7.778	-0.050	-0.050	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.855	-0.921	7.314	0.363	0.363	0.000	0.000	0.000	0.000
199	A	199	PHE	0	-0.028	0.000	4.459	-0.229	-0.079	-0.001	-0.017	-0.132	0.000
200	A	200	SER	0	0.051	0.026	4.726	-0.357	-0.298	-0.001	-0.001	-0.057	0.000
201	A	201	LEU	0	0.058	0.056	6.520	-0.271	-0.271	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.022	-0.003	6.021	0.631	0.631	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.004	0.001	6.495	0.035	0.035	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.925	-0.980	8.297	-0.230	-0.230	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.019	-0.008	10.490	-0.066	-0.066	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.872	-0.940	10.113	0.777	0.777	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-1.011	-0.993	12.172	0.127	0.127	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.001	0.017	14.731	-0.036	-0.036	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.030	0.029	16.733	0.046	0.046	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.008	-0.004	16.719	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.944	-0.978	19.263	0.172	0.172	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.963	-0.970	22.028	0.085	0.085	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.047	-0.053	18.632	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.023	0.003	18.223	0.035	0.035	0.000	0.000	0.000	0.000
215	A	215	PRO	0	-0.030	-0.025	16.062	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.024	0.016	17.979	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.019	-0.021	19.366	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.028	0.015	15.396	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.048	-0.025	18.393	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.052	-0.013	17.570	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.010	0.004	18.356	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.006	-0.025	17.191	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.019	-0.025	16.922	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.042	-0.020	13.095	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.776	-0.833	12.885	-0.362	-0.362	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.004	-0.013	12.020	0.057	0.057	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.029	0.034	15.612	-0.027	-0.027	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.027	-0.027	15.051	0.023	0.023	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.010	0.005	17.020	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.000	-0.004	13.375	0.032	0.032	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.064	0.027	19.057	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	232	ASN	0	0.017	0.024	22.411	0.010	0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.010	-0.006	24.186	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.010	-0.006	26.478	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.024	-0.036	30.148	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.947	-0.978	32.099	0.054	0.054	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.161	-0.104	34.854	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.838	-0.880	35.291	0.049	0.049	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-1.002	-0.990	38.234	0.020	0.020	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.928	-0.969	38.846	0.026	0.026	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.033	-0.021	33.565	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.027	-0.018	32.274	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	TYR	0	-0.065	-0.050	28.238	0.008	0.008	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.855	-0.902	24.662	0.024	0.024	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.027	-0.048	23.093	0.005	0.005	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.840	0.929	18.414	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	MET	0	0.001	0.008	19.546	0.017	0.017	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.038	-0.056	14.458	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.029	0.025	15.495	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.039	-0.017	10.093	-0.050	-0.050	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.881	0.942	11.646	0.367	0.367	0.000	0.000	0.000	0.000
252	A	252	HIS	0	-0.025	-0.011	6.306	-0.256	-0.256	0.000	0.000	0.000	0.000
253	A	253	ILE	0	-0.005	-0.016	8.133	0.195	0.195	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.961	-0.975	7.721	-0.698	-0.698	0.000	0.000	0.000	0.000
255	A	255	GLY	0	-0.005	0.011	5.754	0.012	0.012	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.092	-0.038	3.282	-1.493	-0.494	0.045	-0.424	-0.621	-0.003
257	A	257	ALA	0	0.030	0.012	4.154	0.875	1.102	-0.001	-0.061	-0.165	0.000
258	A	258	SER	0	-0.079	-0.047	5.986	-0.459	-0.459	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.036	0.014	7.575	0.216	0.216	0.000	0.000	0.000	0.000
260	A	260	GLN	0	-0.057	-0.040	11.249	-0.055	-0.055	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.741	-0.834	14.813	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.008	-0.030	17.589	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.025	0.001	21.210	0.017	0.017	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.797	-0.848	24.461	-0.073	-0.073	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.074	-0.047	21.114	0.000	0.000	0.000	0.000	0.000	0.000
266	A	266	THR	0	-0.057	-0.032	25.130	0.007	0.007	0.000	0.000	0.000	0.000
267	A	267	PRO	0	0.087	0.063	27.317	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.029	0.007	26.772	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	PHE	0	-0.008	-0.021	29.197	0.006	0.006	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.012	0.012	32.435	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	GLN	0	0.012	-0.002	34.206	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	ILE	0	0.005	0.007	35.685	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	VAL	0	0.035	0.039	34.357	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ARG	1	0.822	0.905	31.975	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.022	0.017	25.726	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.048	0.036	24.631	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.033	-0.023	25.200	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	MET	0	0.034	0.043	23.001	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	279	TYR	0	-0.080	-0.067	25.608	0.000	0.000	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.870	0.922	22.589	0.059	0.059	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.024	-0.007	27.371	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.035	-0.026	25.699	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.046	-0.027	28.192	0.007	0.007	0.000	0.000	0.000	0.000
284	A	284	SER	0	0.023	-0.018	27.786	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	GLY	0	-0.027	0.007	29.426	0.007	0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.076	-0.027	31.367	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	ILE	0	0.038	0.020	28.573	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.918	-0.968	28.650	-0.113	-0.113	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.091	-0.054	29.781	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	ASP	-1	-0.939	-0.971	23.397	-0.140	-0.140	0.000	0.000	0.000	0.000
291	A	291	ALA	0	0.009	0.030	24.810	-0.009	-0.009	0.000	0.000	0.000	0.000
292	A	292	ASN	0	-0.064	-0.048	22.768	0.004	0.004	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.050	0.044	25.421	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	294	ASN	0	-0.059	-0.041	24.022	0.013	0.013	0.000	0.000	0.000	0.000
295	A	295	VAL	0	0.026	0.023	26.817	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	296	LEU	0	-0.030	-0.019	23.508	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.081	0.035	27.776	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	SER	0	0.052	0.023	26.952	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.069	-0.052	28.727	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.004	0.012	28.476	0.004	0.004	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.007	-0.023	30.057	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	SER	0	0.026	-0.004	32.054	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.879	-0.947	31.662	-0.036	-0.036	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.064	-0.048	31.491	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	SER	0	0.028	0.033	27.564	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.028	-0.019	28.655	0.003	0.003	0.000	0.000	0.000	0.000
307	A	307	TRP	0	0.020	0.033	19.023	-0.006	-0.006	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.715	-0.858	24.570	-0.134	-0.134	0.000	0.000	0.000	0.000
309	A	309	SER	0	-0.034	-0.013	22.154	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.729	0.842	20.468	0.114	0.114	0.000	0.000	0.000	0.000
311	A	311	GLN	0	-0.043	-0.045	20.359	-0.031	-0.031	0.000	0.000	0.000	0.000
312	A	312	VAL	0	0.044	0.027	22.658	0.009	0.009	0.000	0.000	0.000	0.000
313	A	313	ILE	0	-0.036	-0.015	25.223	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.824	-0.902	28.971	-0.054	-0.054	0.000	0.000	0.000	0.000
315	A	315	PRO	0	-0.010	-0.007	31.918	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	SER	0	-0.022	-0.023	35.431	0.003	0.003	0.000	0.000	0.000	0.000
317	A	317	GLN	0	-0.081	-0.049	37.457	0.003	0.003	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.839	-0.939	38.122	-0.040	-0.040	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.119	-0.083	39.951	0.002	0.002	0.000	0.000	0.000	0.000
320	A	320	GLU	-1	-0.851	-0.876	39.070	-0.038	-0.038	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.766	0.871	34.728	0.047	0.047	0.000	0.000	0.000	0.000
322	A	322	ALA	0	-0.031	-0.006	35.366	0.003	0.003	0.000	0.000	0.000	0.000
323	A	323	VAL	0	0.041	0.020	35.810	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.064	-0.007	34.992	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	PRO	0	-0.032	-0.005	39.063	0.000	0.000	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.065	0.052	41.228	0.001	0.001	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.056	-0.047	43.136	0.000	0.000	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.970	-0.993	45.115	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-1.022	-0.996	48.095	0.004	0.004	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.084	-0.082	44.798	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	ASP	-1	-0.958	-0.969	46.240	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	LYS	1	0.836	0.903	40.857	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.864	-0.907	37.447	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.096	-0.058	38.558	0.002	0.002	0.000	0.000	0.000	0.000
335	A	335	ASN	0	0.028	-0.013	34.028	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	PRO	0	-0.010	0.015	32.365	0.002	0.002	0.000	0.000	0.000	0.000
337	A	337	ILE	0	-0.019	-0.012	34.129	0.004	0.004	0.000	0.000	0.000	0.000
338	A	338	GLY	0	-0.016	-0.018	34.521	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	VAL	0	-0.002	0.003	32.657	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.022	0.005	33.978	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	VAL	0	0.039	0.011	33.587	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.745	-0.814	36.846	-0.022	-0.022	0.000	0.000	0.000	0.000
343	A	343	VAL	0	-0.021	-0.013	37.677	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	344	VAL	0	-0.053	-0.029	40.886	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	THR	0	-0.052	-0.025	44.482	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.032	-0.017	46.856	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	347	GLY	0	-0.010	-0.001	49.668	0.000	0.000	0.000	0.000	0.000	0.000
348	A	362	LEU	0	0.004	0.007	39.685	0.000	0.000	0.000	0.000	0.000	0.000
349	A	363	PRO	0	-0.031	-0.021	35.634	0.003	0.003	0.000	0.000	0.000	0.000
350	A	364	LEU	0	-0.013	0.002	38.372	0.000	0.000	0.000	0.000	0.000	0.000
351	A	365	VAL	0	0.031	0.016	34.634	0.001	0.001	0.000	0.000	0.000	0.000
352	A	366	TYR	0	-0.040	-0.056	37.294	0.003	0.003	0.000	0.000	0.000	0.000
353	A	367	ILE	0	0.052	0.015	35.795	0.000	0.000	0.000	0.000	0.000	0.000
354	A	368	LEU	0	-0.016	-0.005	37.681	0.001	0.001	0.000	0.000	0.000	0.000
355	A	369	ASN	0	0.058	0.019	37.939	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	370	ASN	0	0.029	0.010	38.206	0.000	0.000	0.000	0.000	0.000	0.000
357	A	371	GLU	-1	-0.775	-0.893	39.890	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	372	GLY	0	-0.002	0.001	42.800	0.000	0.000	0.000	0.000	0.000	0.000
359	A	373	SER	0	-0.009	-0.007	43.882	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	374	LEU	0	0.005	-0.001	41.746	0.000	0.000	0.000	0.000	0.000	0.000
361	A	375	GLN	0	-0.030	-0.035	40.567	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	376	ILE	0	-0.012	-0.005	41.273	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	377	VAL	0	0.009	0.002	38.554	0.000	0.000	0.000	0.000	0.000	0.000
364	A	378	GLY	0	-0.011	0.004	39.301	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	379	LEU	0	-0.015	-0.002	32.795	0.000	0.000	0.000	0.000	0.000	0.000
366	A	380	PHE	0	-0.068	-0.037	37.432	0.001	0.001	0.000	0.000	0.000	0.000
367	A	381	HIS	0	-0.041	-0.011	34.667	-0.002	-0.002	0.000	0.000	0.000	0.000

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