FMO DATABASE

FMODB ID: NNZ4Q

Calculation Name: 1UH7-A-Xray372

Preferred Name: Rhizopuspepsin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1UH7

Chain ID: A

ChEMBL ID: CHEMBL4253

UniProt ID: P06026

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4563131.667349
FMO2-HF: Nuclear repulsion	4443298.680916
FMO2-HF: Total energy	-119832.986433
FMO2-MP2: Total energy	-120185.420407

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.
-2.461	1.208	1.592	-2.321	-2.94	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 : 0.031 / q_NPA : 0.016

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	VAL	0	0.023	-0.007	3.792	-2.317	0.038	-0.009	-1.389	-0.957	0.007
4	A	4	GLY	0	0.025	0.020	6.393	0.413	0.413	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.070	-0.014	2.395	-0.079	0.163	1.528	-0.585	-1.185	-0.003
6	A	6	VAL	0	-0.026	-0.026	3.534	-0.885	-0.408	0.026	-0.228	-0.275	-0.001
7	A	7	PRO	0	-0.002	-0.001	3.280	-0.351	0.065	0.048	-0.102	-0.362	0.000
8	A	8	MET	0	-0.044	0.007	5.979	-0.162	-0.162	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.050	-0.022	9.756	0.162	0.162	0.000	0.000	0.000	0.000
10	A	10	ASH	0	-0.055	-0.053	12.434	-0.074	-0.074	0.000	0.000	0.000	0.000
11	A	11	TYR	0	0.016	0.004	15.607	0.024	0.024	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.023	0.004	18.601	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.060	-0.047	20.577	0.035	0.035	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.741	-0.824	19.652	0.198	0.198	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.035	-0.008	20.778	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.746	-0.859	18.769	0.105	0.105	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.031	-0.043	13.940	0.040	0.040	0.000	0.000	0.000	0.000
18	A	18	TYR	0	0.029	0.018	13.611	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.053	0.018	10.183	0.097	0.097	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.070	-0.036	9.011	-0.045	-0.045	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.009	0.008	9.175	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.044	-0.016	10.770	0.077	0.077	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.006	0.010	13.021	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.024	0.020	16.556	0.036	0.036	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.069	-0.040	17.862	-0.045	-0.045	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.003	-0.030	17.990	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.004	0.024	16.608	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.869	0.934	16.828	0.035	0.035	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.891	0.941	9.676	0.027	0.027	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.008	0.001	13.980	0.031	0.031	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.026	-0.022	13.604	0.042	0.042	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.025	-0.009	14.028	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.808	-0.906	14.660	0.078	0.078	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.063	-0.047	10.224	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.648	-0.791	15.991	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.069	-0.037	17.987	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.058	0.031	20.436	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.109	-0.079	22.784	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.001	-0.026	22.471	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.732	-0.803	23.525	-0.078	-0.078	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.037	-0.002	17.182	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	TRP	0	-0.035	-0.023	21.010	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.022	0.009	18.897	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.075	0.046	22.074	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.016	-0.021	23.536	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.037	-0.023	26.061	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.025	-0.008	28.695	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.056	0.019	27.495	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.022	-0.008	30.935	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.094	-0.071	32.444	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.074	0.058	27.423	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.061	-0.035	26.938	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.925	0.969	21.614	-0.143	-0.143	0.000	0.000	0.000	0.000
54	A	55	GLN	0	0.019	0.016	22.183	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.068	-0.019	18.554	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.799	0.877	21.272	-0.064	-0.064	0.000	0.000	0.000	0.000
57	A	58	TYR	0	-0.039	-0.056	20.564	0.006	0.006	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.834	-0.939	22.835	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.001	-0.004	25.061	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.061	-0.037	26.781	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	62	GLN	0	-0.029	-0.003	24.089	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.012	-0.015	22.295	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.012	-0.004	23.765	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.103	-0.068	21.725	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	TYR	0	0.016	0.033	24.330	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.064	-0.039	25.763	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.004	0.002	28.408	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.773	-0.866	29.944	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.009	0.001	31.945	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.810	0.885	30.006	0.092	0.092	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.019	-0.012	32.699	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	TRP	0	0.010	0.011	27.047	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	74	SER	0	-0.021	-0.036	31.932	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.002	0.023	26.771	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.009	-0.017	30.883	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.004	0.021	24.203	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.044	0.014	30.128	0.002	0.002	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.836	-0.893	29.139	0.029	0.029	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.022	-0.006	31.629	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.100	-0.049	28.876	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.004	-0.016	30.692	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.035	0.008	28.242	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.025	0.001	30.247	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.024	0.007	30.362	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.028	-0.006	29.994	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.016	0.007	27.834	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.035	-0.008	25.822	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.921	0.981	24.376	0.148	0.148	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.654	-0.758	20.985	-0.151	-0.151	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.048	-0.028	17.696	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.046	0.022	13.974	0.024	0.024	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.055	-0.030	9.493	-0.155	-0.155	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.052	0.023	9.720	0.059	0.059	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.094	0.048	5.382	-0.058	-0.058	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.013	-0.006	5.899	-0.652	-0.652	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.034	-0.006	7.780	0.162	0.162	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.057	-0.031	10.763	0.118	0.118	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.041	0.022	13.742	0.036	0.036	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.929	0.958	16.398	0.403	0.403	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.027	-0.024	19.690	0.013	0.013	0.000	0.000	0.000	0.000
101	A	102	GLN	0	0.032	0.021	18.606	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.027	-0.022	21.225	0.010	0.010	0.000	0.000	0.000	0.000
103	A	104	ILE	0	0.014	0.015	20.052	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	GLH	0	-0.057	-0.081	22.980	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.019	0.024	24.032	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.060	0.034	26.151	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.907	0.931	28.099	0.025	0.025	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.893	0.925	31.230	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.725	-0.876	26.528	0.030	0.030	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.028	0.031	30.401	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.031	-0.004	30.056	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	SER	0	0.032	0.013	28.938	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	PHE	0	0.079	0.040	24.444	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.041	0.003	25.631	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.072	-0.052	27.364	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.027	0.027	24.215	0.011	0.011	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.097	-0.051	19.121	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.063	-0.037	18.523	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.757	-0.881	17.926	0.093	0.093	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.032	0.002	19.659	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.006	0.024	19.033	0.014	0.014	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.056	-0.030	14.322	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.016	0.020	17.704	0.008	0.008	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.073	-0.055	14.694	-0.035	-0.035	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.058	0.048	19.199	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.003	-0.010	22.477	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.866	-0.897	24.926	-0.122	-0.122	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.035	-0.020	26.292	0.004	0.004	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.037	-0.009	26.639	0.007	0.007	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.040	0.006	25.516	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.056	-0.069	27.951	0.004	0.004	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.048	-0.013	29.589	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.994	0.986	30.194	0.053	0.053	0.000	0.000	0.000	0.000
134	A	135	GLY	0	-0.015	-0.020	31.023	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.026	-0.009	25.178	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.940	0.989	23.922	0.137	0.137	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.101	0.050	20.866	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.080	0.030	16.287	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	140	MET	0	0.065	0.046	16.000	-0.057	-0.057	0.000	0.000	0.000	0.000
140	A	141	ASH	0	-0.075	-0.076	18.077	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.043	-0.041	19.194	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.014	0.000	13.054	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.006	0.003	16.926	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.049	-0.026	19.631	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	GLN	0	-0.056	-0.033	18.629	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.005	0.003	19.055	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.071	-0.029	13.747	-0.046	-0.046	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.006	0.006	12.703	-0.106	-0.106	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.011	-0.005	15.166	0.049	0.049	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.897	0.944	13.456	0.481	0.481	0.000	0.000	0.000	0.000
151	A	152	PRO	0	0.012	0.017	16.456	-0.041	-0.041	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.010	-0.019	14.452	0.036	0.036	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.032	0.006	12.370	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.009	0.022	11.541	0.057	0.057	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.027	-0.011	10.969	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	157	TYR	0	0.013	0.001	10.495	0.027	0.027	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.022	0.027	11.838	0.047	0.047	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.029	0.023	13.934	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.812	0.900	15.243	-0.182	-0.182	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.073	0.021	18.160	0.037	0.037	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.786	0.904	19.457	-0.168	-0.168	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.086	-0.059	18.090	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	164	GLY	0	-0.007	-0.003	16.265	0.035	0.035	0.000	0.000	0.000	0.000
164	A	165	GLY	0	-0.022	0.000	15.071	0.054	0.054	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.011	-0.002	11.417	0.035	0.035	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.059	0.002	10.052	-0.114	-0.114	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.976	-0.988	4.409	0.981	1.160	-0.001	-0.017	-0.161	0.000
168	A	169	TYR	0	0.078	0.045	7.540	-0.089	-0.089	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.024	-0.010	5.927	-0.122	-0.122	0.000	0.000	0.000	0.000
170	A	171	PHE	0	0.013	-0.010	8.075	0.124	0.124	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.033	0.009	10.392	-0.139	-0.139	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.071	-0.046	11.351	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.022	0.014	10.823	0.025	0.025	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.774	-0.859	8.790	0.102	0.102	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.016	-0.003	10.928	0.038	0.038	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.113	-0.065	11.007	0.053	0.053	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.818	0.895	7.486	-0.431	-0.431	0.000	0.000	0.000	0.000
178	A	179	PHE	0	0.003	0.013	13.623	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.857	0.930	17.148	-0.106	-0.106	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.015	-0.006	20.482	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.016	-0.018	21.506	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.011	0.009	17.602	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.011	-0.003	22.015	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.003	0.000	23.911	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.016	-0.008	25.051	0.009	0.009	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.023	0.015	26.000	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.027	-0.008	24.245	0.006	0.006	0.000	0.000	0.000	0.000
188	A	189	ASP	-1	-0.824	-0.886	27.704	-0.054	-0.054	0.000	0.000	0.000	0.000
189	A	190	ASN	0	-0.027	-0.028	27.075	0.008	0.008	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.063	-0.039	29.248	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.868	0.933	31.663	0.032	0.032	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.006	0.002	28.517	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	TRP	0	0.010	-0.002	25.985	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	195	TRP	0	-0.006	-0.019	20.124	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.031	0.026	25.184	0.009	0.009	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.009	0.001	25.768	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	198	THR	0	0.015	-0.017	29.093	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.053	-0.008	29.887	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	ASP	-1	-0.742	-0.881	32.344	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.886	0.939	34.469	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	202	ALA	0	0.025	0.025	34.174	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.032	-0.022	34.964	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.048	0.031	35.241	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	GLY	0	-0.025	-0.017	36.977	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	THR	0	-0.028	-0.022	38.984	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.008	0.009	41.124	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	208	THR	0	0.000	-0.006	39.693	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.019	-0.004	37.109	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.033	0.020	37.053	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	SER	0	0.008	0.007	38.579	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.000	-0.013	36.684	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.072	-0.030	31.684	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.797	-0.876	33.019	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.019	-0.001	30.160	0.006	0.006	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.041	-0.012	26.810	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.038	-0.017	21.883	0.009	0.009	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.834	-0.902	22.499	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.002	-0.035	16.857	0.003	0.003	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.034	0.038	19.631	0.017	0.017	0.000	0.000	0.000	0.000
220	A	221	THR	0	-0.069	-0.040	21.466	0.005	0.005	0.000	0.000	0.000	0.000
221	A	222	THR	0	-0.018	-0.005	23.341	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.010	-0.005	24.399	0.004	0.004	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.031	0.002	26.807	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.008	0.003	28.534	0.001	0.001	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.004	-0.015	31.420	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	227	PRO	0	0.079	0.040	34.242	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	ASN	0	0.027	0.001	37.511	0.004	0.004	0.000	0.000	0.000	0.000
228	A	229	ASN	0	-0.016	-0.015	40.470	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.020	0.014	36.014	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.049	0.033	36.949	0.003	0.003	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.040	0.018	37.869	0.003	0.003	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.115	-0.073	40.354	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.002	-0.002	34.766	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	ALA	0	0.033	0.017	38.234	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	ARG	1	0.920	0.960	39.406	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.059	-0.015	39.068	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	TYR	0	-0.071	-0.049	34.249	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.048	-0.010	39.352	0.003	0.003	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.033	-0.008	38.183	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.015	-0.011	40.199	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.837	-0.908	40.681	0.036	0.036	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.010	0.018	37.483	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.046	-0.019	41.216	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	ASP	-1	-0.856	-0.903	37.644	0.045	0.045	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.015	0.009	36.680	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.049	-0.043	33.822	0.003	0.003	0.000	0.000	0.000	0.000
247	A	248	TYR	0	-0.003	-0.008	35.623	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.016	-0.022	36.161	0.006	0.006	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.052	-0.032	34.184	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	251	SER	0	-0.020	-0.006	37.226	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	CYS	0	0.058	0.027	33.744	0.008	0.008	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.819	-0.877	34.136	0.085	0.085	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.005	-0.008	30.995	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	255	SER	0	-0.071	-0.055	34.067	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.889	0.943	35.221	-0.066	-0.066	0.000	0.000	0.000	0.000
256	A	257	PHE	0	-0.040	-0.009	34.269	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.953	0.975	34.691	-0.046	-0.046	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.056	0.026	30.376	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.021	0.031	30.975	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.061	-0.039	30.291	0.002	0.002	0.000	0.000	0.000	0.000
261	A	262	PHE	0	0.038	0.013	28.456	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.077	-0.055	30.313	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	ILE	0	0.000	-0.012	26.937	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.014	-0.015	29.262	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	GLY	0	-0.014	0.000	31.250	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.026	0.003	28.194	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	SER	0	-0.051	-0.031	29.634	0.001	0.001	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.014	0.015	23.941	0.002	0.002	0.000	0.000	0.000	0.000
269	A	270	GLN	0	-0.034	-0.027	26.083	0.004	0.004	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.043	0.047	25.557	0.005	0.005	0.000	0.000	0.000	0.000
271	A	272	SER	0	-0.031	-0.062	25.683	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	273	PRO	0	0.054	0.000	27.529	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	ASP	-1	-0.788	-0.864	24.795	0.137	0.137	0.000	0.000	0.000	0.000
274	A	275	SER	0	0.013	0.016	24.834	0.008	0.008	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.053	-0.014	26.775	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.019	-0.003	29.486	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	278	PHE	0	-0.023	-0.004	24.965	0.007	0.007	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.882	-0.930	27.184	0.137	0.137	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.909	-0.965	29.509	0.099	0.099	0.000	0.000	0.000	0.000
280	A	281	PHE	0	-0.022	-0.017	31.886	0.006	0.006	0.000	0.000	0.000	0.000
281	A	282	GLN	0	-0.057	-0.044	34.250	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	283	GLY	0	0.015	0.015	36.362	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	284	GLN	0	-0.005	0.010	37.139	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	286	ILE	0	0.020	0.016	32.254	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	287	ALA	0	0.007	-0.011	31.881	0.007	0.007	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.014	0.013	28.962	0.001	0.001	0.000	0.000	0.000	0.000
287	A	289	PHE	0	-0.040	-0.028	28.974	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	290	GLY	0	0.075	0.029	31.610	0.002	0.002	0.000	0.000	0.000	0.000
289	A	291	TYR	0	-0.142	-0.082	33.830	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	292	GLY	0	0.070	0.038	35.643	0.002	0.002	0.000	0.000	0.000	0.000
291	A	293	ASN	0	-0.068	-0.034	36.544	0.000	0.000	0.000	0.000	0.000	0.000
292	A	294	TRP	0	0.003	-0.002	32.917	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.918	-0.962	37.447	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	296	PHE	0	-0.036	-0.012	31.021	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	297	ALA	0	-0.027	-0.027	31.237	0.003	0.003	0.000	0.000	0.000	0.000
296	A	298	ILE	0	0.002	0.010	26.878	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	299	ILE	0	-0.050	-0.043	24.596	0.010	0.010	0.000	0.000	0.000	0.000
298	A	300	GLY	0	0.091	0.053	23.482	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	301	ASP	-1	-0.771	-0.922	19.489	0.097	0.097	0.000	0.000	0.000	0.000
300	A	302	THR	0	-0.130	-0.060	21.605	0.013	0.013	0.000	0.000	0.000	0.000
301	A	303	PHE	0	-0.015	-0.024	23.079	0.006	0.006	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.042	0.018	18.671	0.002	0.002	0.000	0.000	0.000	0.000
303	A	305	LYS	1	0.846	0.943	17.977	-0.140	-0.140	0.000	0.000	0.000	0.000
304	A	306	ASN	0	-0.087	-0.061	19.058	0.025	0.025	0.000	0.000	0.000	0.000
305	A	307	ASN	0	-0.112	-0.072	19.882	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	308	TYR	0	0.093	0.062	10.801	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	309	VAL	0	0.006	0.000	16.062	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	310	VAL	0	-0.025	-0.010	15.140	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	311	PHE	0	0.041	0.014	16.159	0.014	0.014	0.000	0.000	0.000	0.000
310	A	312	ASN	0	-0.037	-0.031	17.518	-0.051	-0.051	0.000	0.000	0.000	0.000
311	A	313	GLN	0	0.018	-0.008	19.881	0.009	0.009	0.000	0.000	0.000	0.000
312	A	314	GLY	0	-0.024	-0.023	21.764	0.008	0.008	0.000	0.000	0.000	0.000
313	A	315	VAL	0	-0.082	0.001	23.681	0.007	0.007	0.000	0.000	0.000	0.000
314	A	316	PRO	0	-0.002	0.011	24.519	0.005	0.005	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.873	-0.970	22.866	-0.113	-0.113	0.000	0.000	0.000	0.000
316	A	318	VAL	0	0.026	0.005	20.677	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	319	GLN	0	-0.034	-0.014	19.256	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	320	ILE	0	0.015	0.013	19.556	0.001	0.001	0.000	0.000	0.000	0.000
319	A	321	ALA	0	0.038	0.016	19.407	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	322	PRO	0	0.022	0.014	19.936	0.011	0.011	0.000	0.000	0.000	0.000
321	A	323	VAL	0	0.051	0.039	16.721	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	324	ALA	0	-0.056	-0.023	16.493	-0.008	-0.008	0.000	0.000	0.000	0.000
323	A	325	GLU	-1	-0.832	-0.891	17.408	0.206	0.206	0.000	0.000	0.000	0.000

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