FMO DATABASE

FMODB ID: 6GNLZ

Calculation Name: 4FRW-A-Xray372

Preferred Name: Nectin-4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4FRW

Chain ID: A

ChEMBL ID: CHEMBL3712928

UniProt ID: Q96NY8

Base Structure: X-ray

Registration Date: 2023-09-26

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2019355.67182
FMO2-HF: Nuclear repulsion	1938703.920926
FMO2-HF: Total energy	-80651.750894
FMO2-MP2: Total energy	-80888.067561

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:32:GLY)

Summations of interaction energy for fragment #1(A:32:GLY)

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.
-6.647	-2.481	5.255	-5.114	-4.309	-0.04

Interaction energy analysis for fragmet #1(A:32:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : 0.002

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	34	LEU	0	-0.035	-0.033	3.883	0.094	1.218	-0.012	-0.656	-0.457	0.002
4	A	35	GLU	-1	-0.788	-0.846	7.273	0.670	0.670	0.000	0.000	0.000	0.000
5	A	36	THR	0	0.012	-0.028	9.530	-0.038	-0.038	0.000	0.000	0.000	0.000
6	A	37	SER	0	-0.064	-0.042	13.296	0.076	0.076	0.000	0.000	0.000	0.000
7	A	38	ASP	-1	-0.829	-0.900	16.514	-0.060	-0.060	0.000	0.000	0.000	0.000
8	A	39	VAL	0	-0.023	-0.021	18.854	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	40	VAL	0	0.033	0.029	20.143	0.015	0.015	0.000	0.000	0.000	0.000
10	A	41	THR	0	-0.007	-0.012	22.531	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	42	VAL	0	-0.011	0.004	26.108	0.004	0.004	0.000	0.000	0.000	0.000
12	A	43	VAL	0	0.016	0.021	28.706	0.000	0.000	0.000	0.000	0.000	0.000
13	A	44	LEU	0	-0.012	-0.018	32.091	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	45	GLY	0	0.017	0.011	33.901	0.004	0.004	0.000	0.000	0.000	0.000
15	A	46	GLN	0	-0.047	-0.015	30.319	0.002	0.002	0.000	0.000	0.000	0.000
16	A	47	ASP	-1	-0.789	-0.869	27.696	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	48	ALA	0	-0.002	-0.001	25.027	0.007	0.007	0.000	0.000	0.000	0.000
18	A	49	LYS	1	0.854	0.945	16.653	0.072	0.072	0.000	0.000	0.000	0.000
19	A	50	LEU	0	0.011	0.015	19.312	0.011	0.011	0.000	0.000	0.000	0.000
20	A	51	PRO	0	-0.030	-0.027	14.736	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	52	CYS	0	-0.041	0.005	12.725	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	53	PHE	0	-0.019	0.006	8.261	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	54	TYR	0	-0.031	-0.049	3.092	-0.958	-0.320	0.124	-0.328	-0.435	-0.002
24	A	55	ARG	1	0.805	0.880	4.525	-0.628	-0.492	-0.001	-0.037	-0.098	0.000
25	A	56	GLY	0	0.046	0.015	2.376	-1.795	-1.073	3.873	-2.959	-1.635	-0.022
26	A	57	ASP	-1	-0.895	-0.953	3.348	0.319	-0.061	-0.003	0.497	-0.115	0.000
27	A	58	SER	0	-0.110	-0.074	5.343	-0.261	-0.282	-0.001	-0.004	0.026	0.000
28	A	59	GLY	0	-0.019	-0.003	7.334	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	60	GLU	-1	-0.821	-0.883	2.555	-4.752	-2.805	1.275	-1.627	-1.595	-0.018
30	A	61	GLN	0	-0.003	0.005	7.397	0.119	0.119	0.000	0.000	0.000	0.000
31	A	62	VAL	0	0.035	0.015	8.930	-0.129	-0.129	0.000	0.000	0.000	0.000
32	A	63	GLY	0	-0.024	-0.006	10.713	0.100	0.100	0.000	0.000	0.000	0.000
33	A	64	GLN	0	-0.024	-0.020	13.996	0.091	0.091	0.000	0.000	0.000	0.000
34	A	65	VAL	0	0.018	0.018	12.756	-0.088	-0.088	0.000	0.000	0.000	0.000
35	A	66	ALA	0	-0.003	-0.005	15.390	0.056	0.056	0.000	0.000	0.000	0.000
36	A	67	TRP	0	0.006	-0.004	16.598	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	68	ALA	0	0.032	0.015	19.995	0.022	0.022	0.000	0.000	0.000	0.000
38	A	69	ARG	1	0.798	0.869	22.080	0.088	0.088	0.000	0.000	0.000	0.000
39	A	70	VAL	0	-0.027	-0.014	21.848	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	71	ASP	-1	-0.814	-0.879	24.945	-0.095	-0.095	0.000	0.000	0.000	0.000
41	A	72	ALA	0	0.002	0.007	28.736	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	73	GLY	0	-0.028	-0.032	30.047	0.009	0.009	0.000	0.000	0.000	0.000
43	A	74	GLU	-1	-0.964	-0.961	32.394	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	75	GLY	0	-0.037	-0.028	30.925	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	76	ALA	0	-0.014	-0.010	25.654	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	77	GLN	0	-0.001	0.011	27.059	0.001	0.001	0.000	0.000	0.000	0.000
47	A	78	GLU	-1	-0.907	-0.952	23.442	-0.197	-0.197	0.000	0.000	0.000	0.000
48	A	79	LEU	0	-0.025	-0.011	23.612	0.015	0.015	0.000	0.000	0.000	0.000
49	A	80	ALA	0	0.005	-0.008	22.506	0.015	0.015	0.000	0.000	0.000	0.000
50	A	81	LEU	0	-0.010	0.021	20.202	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	82	LEU	0	-0.003	-0.004	16.134	0.029	0.029	0.000	0.000	0.000	0.000
52	A	83	HIS	0	0.022	0.014	17.735	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	84	SER	0	-0.019	-0.015	15.381	0.037	0.037	0.000	0.000	0.000	0.000
54	A	85	LYS	1	0.877	0.946	17.329	0.166	0.166	0.000	0.000	0.000	0.000
55	A	86	TYR	0	-0.013	-0.034	21.031	0.025	0.025	0.000	0.000	0.000	0.000
56	A	87	GLY	0	0.022	0.031	21.535	0.012	0.012	0.000	0.000	0.000	0.000
57	A	88	LEU	0	-0.038	-0.030	21.190	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	89	HIS	0	-0.012	0.008	23.462	0.023	0.023	0.000	0.000	0.000	0.000
59	A	90	VAL	0	0.014	0.005	24.834	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	91	SER	0	0.005	0.004	26.791	0.007	0.007	0.000	0.000	0.000	0.000
61	A	92	PRO	0	0.059	0.011	28.394	0.007	0.007	0.000	0.000	0.000	0.000
62	A	93	ALA	0	-0.032	-0.006	30.544	0.007	0.007	0.000	0.000	0.000	0.000
63	A	94	TYR	0	-0.058	-0.052	28.469	0.003	0.003	0.000	0.000	0.000	0.000
64	A	95	GLU	-1	-0.922	-0.951	30.077	-0.081	-0.081	0.000	0.000	0.000	0.000
65	A	96	GLY	0	-0.032	-0.014	31.622	0.006	0.006	0.000	0.000	0.000	0.000
66	A	97	ARG	1	0.755	0.852	30.192	0.074	0.074	0.000	0.000	0.000	0.000
67	A	98	VAL	0	-0.012	0.002	24.065	0.000	0.000	0.000	0.000	0.000	0.000
68	A	99	GLU	-1	-0.856	-0.911	25.203	-0.069	-0.069	0.000	0.000	0.000	0.000
69	A	100	GLN	0	0.031	0.010	19.760	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	101	PRO	0	0.013	0.005	18.573	0.014	0.014	0.000	0.000	0.000	0.000
71	A	102	PRO	0	0.032	0.024	21.789	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	103	PRO	0	-0.035	0.003	21.610	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	104	PRO	0	0.004	-0.012	19.669	0.007	0.007	0.000	0.000	0.000	0.000
74	A	105	ARG	1	0.902	0.936	16.671	0.118	0.118	0.000	0.000	0.000	0.000
75	A	106	ASN	0	0.031	0.016	10.387	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	107	PRO	0	0.018	0.002	12.874	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	108	LEU	0	0.026	0.021	6.938	-0.031	-0.031	0.000	0.000	0.000	0.000
78	A	109	ASP	-1	-0.865	-0.894	10.428	-0.254	-0.254	0.000	0.000	0.000	0.000
79	A	110	GLY	0	0.026	0.016	12.826	0.023	0.023	0.000	0.000	0.000	0.000
80	A	111	SER	0	-0.052	-0.074	14.841	0.022	0.022	0.000	0.000	0.000	0.000
81	A	112	VAL	0	-0.031	-0.008	16.794	0.009	0.009	0.000	0.000	0.000	0.000
82	A	113	LEU	0	-0.033	-0.025	20.583	0.011	0.011	0.000	0.000	0.000	0.000
83	A	114	LEU	0	0.015	0.017	23.794	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	115	ARG	1	0.814	0.881	26.097	0.062	0.062	0.000	0.000	0.000	0.000
85	A	116	ASN	0	-0.046	-0.049	29.301	0.000	0.000	0.000	0.000	0.000	0.000
86	A	117	ALA	0	-0.001	0.024	28.847	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	118	VAL	0	0.028	-0.005	30.836	0.008	0.008	0.000	0.000	0.000	0.000
88	A	119	GLN	0	-0.017	-0.030	32.385	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	120	ALA	0	0.009	-0.003	33.731	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	121	ASP	-1	-0.706	-0.815	28.661	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	122	GLU	-1	-0.802	-0.840	28.350	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	123	GLY	0	0.047	0.021	27.447	0.000	0.000	0.000	0.000	0.000	0.000
93	A	124	GLU	-1	-0.882	-0.935	22.388	-0.132	-0.132	0.000	0.000	0.000	0.000
94	A	125	TYR	0	-0.055	-0.062	21.195	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	126	GLU	-1	-0.806	-0.888	17.290	-0.318	-0.318	0.000	0.000	0.000	0.000
96	A	128	ARG	1	0.867	0.905	14.281	0.371	0.371	0.000	0.000	0.000	0.000
97	A	129	VAL	0	0.037	0.006	9.048	0.050	0.050	0.000	0.000	0.000	0.000
98	A	130	SER	0	-0.032	-0.023	11.542	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	131	THR	0	-0.011	-0.004	5.941	0.235	0.235	0.000	0.000	0.000	0.000
100	A	132	PHE	0	-0.001	0.022	8.993	0.007	0.007	0.000	0.000	0.000	0.000
101	A	133	PRO	0	0.037	-0.005	7.736	0.035	0.035	0.000	0.000	0.000	0.000
102	A	134	ALA	0	0.001	0.007	5.014	0.125	0.125	0.000	0.000	0.000	0.000
103	A	135	GLY	0	0.033	0.026	7.047	0.066	0.066	0.000	0.000	0.000	0.000
104	A	136	SER	0	-0.056	-0.034	9.406	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	137	PHE	0	0.004	0.007	5.461	0.026	0.026	0.000	0.000	0.000	0.000
106	A	138	GLN	0	0.010	0.004	10.494	0.153	0.153	0.000	0.000	0.000	0.000
107	A	139	ALA	0	0.019	0.019	11.690	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	140	ARG	1	0.805	0.882	13.729	0.232	0.232	0.000	0.000	0.000	0.000
109	A	141	LEU	0	0.003	0.026	16.826	0.017	0.017	0.000	0.000	0.000	0.000
110	A	142	ARG	1	0.879	0.925	19.338	0.037	0.037	0.000	0.000	0.000	0.000
111	A	143	LEU	0	-0.018	0.006	23.110	0.013	0.013	0.000	0.000	0.000	0.000
112	A	144	ARG	1	0.793	0.875	25.249	0.032	0.032	0.000	0.000	0.000	0.000
113	A	145	VAL	0	0.046	0.011	28.081	0.005	0.005	0.000	0.000	0.000	0.000
114	A	146	LEU	0	-0.040	-0.023	30.865	0.001	0.001	0.000	0.000	0.000	0.000
115	A	147	VAL	0	0.031	0.016	33.344	0.001	0.001	0.000	0.000	0.000	0.000
116	A	148	PRO	0	0.010	0.005	36.786	0.001	0.001	0.000	0.000	0.000	0.000
117	A	149	PRO	0	-0.008	-0.006	39.387	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	150	LEU	0	-0.005	-0.003	43.092	0.001	0.001	0.000	0.000	0.000	0.000
119	A	151	PRO	0	-0.031	-0.001	46.101	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	152	SER	0	-0.018	-0.016	48.686	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	153	LEU	0	-0.008	-0.010	52.471	0.000	0.000	0.000	0.000	0.000	0.000
122	A	154	ASN	0	-0.011	0.001	55.555	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	155	PRO	0	0.000	-0.011	58.751	0.000	0.000	0.000	0.000	0.000	0.000
124	A	156	GLY	0	0.006	0.013	62.018	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	157	PRO	0	-0.046	-0.030	64.038	0.000	0.000	0.000	0.000	0.000	0.000
126	A	158	ALA	0	0.009	0.011	67.772	0.000	0.000	0.000	0.000	0.000	0.000
127	A	159	LEU	0	-0.017	-0.005	66.594	0.000	0.000	0.000	0.000	0.000	0.000
128	A	160	GLU	-1	-0.808	-0.879	71.114	0.000	0.000	0.000	0.000	0.000	0.000
129	A	161	GLU	-1	-0.849	-0.940	74.215	0.003	0.003	0.000	0.000	0.000	0.000
130	A	162	GLY	0	-0.008	0.019	75.707	0.000	0.000	0.000	0.000	0.000	0.000
131	A	163	GLN	0	-0.064	-0.022	69.917	0.000	0.000	0.000	0.000	0.000	0.000
132	A	164	GLY	0	0.046	0.011	72.096	0.000	0.000	0.000	0.000	0.000	0.000
133	A	165	LEU	0	-0.039	-0.022	64.621	0.000	0.000	0.000	0.000	0.000	0.000
134	A	166	THR	0	-0.018	-0.006	66.729	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	167	LEU	0	0.004	0.014	60.084	0.000	0.000	0.000	0.000	0.000	0.000
136	A	168	ALA	0	0.035	0.017	62.134	0.000	0.000	0.000	0.000	0.000	0.000
137	A	169	ALA	0	-0.018	-0.015	59.152	0.000	0.000	0.000	0.000	0.000	0.000
138	A	170	SER	0	0.011	0.008	56.270	0.000	0.000	0.000	0.000	0.000	0.000
139	A	171	CYS	0	-0.057	-0.002	51.691	0.000	0.000	0.000	0.000	0.000	0.000
140	A	172	THR	0	-0.013	-0.007	49.666	0.000	0.000	0.000	0.000	0.000	0.000
141	A	173	ALA	0	0.020	0.006	45.598	0.000	0.000	0.000	0.000	0.000	0.000
142	A	174	GLU	-1	-0.798	-0.865	42.969	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	175	GLY	0	0.032	0.024	40.403	0.000	0.000	0.000	0.000	0.000	0.000
144	A	176	SER	0	-0.031	-0.011	35.806	0.000	0.000	0.000	0.000	0.000	0.000
145	A	177	PRO	0	-0.009	-0.018	34.116	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	178	ALA	0	0.041	0.008	36.758	0.000	0.000	0.000	0.000	0.000	0.000
147	A	179	PRO	0	-0.024	0.014	40.197	0.002	0.002	0.000	0.000	0.000	0.000
148	A	180	SER	0	-0.007	-0.002	42.127	0.000	0.000	0.000	0.000	0.000	0.000
149	A	181	VAL	0	-0.019	-0.022	44.292	0.001	0.001	0.000	0.000	0.000	0.000
150	A	182	THR	0	-0.042	-0.015	47.850	0.001	0.001	0.000	0.000	0.000	0.000
151	A	183	TRP	0	0.004	-0.024	50.391	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	184	ASP	-1	-0.823	-0.886	53.460	0.011	0.011	0.000	0.000	0.000	0.000
153	A	185	THR	0	-0.034	-0.046	55.394	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	186	GLU	-1	-0.879	-0.922	59.215	0.011	0.011	0.000	0.000	0.000	0.000
155	A	187	VAL	0	-0.069	-0.025	62.253	0.000	0.000	0.000	0.000	0.000	0.000
156	A	188	LYS	1	0.947	0.958	62.369	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	189	GLY	0	0.037	0.009	62.466	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	190	THR	0	-0.061	-0.022	59.934	0.001	0.001	0.000	0.000	0.000	0.000
159	A	191	THR	0	0.022	0.013	55.398	0.000	0.000	0.000	0.000	0.000	0.000
160	A	192	SER	0	-0.082	-0.047	56.010	0.000	0.000	0.000	0.000	0.000	0.000
161	A	193	SER	0	0.016	-0.008	50.936	0.000	0.000	0.000	0.000	0.000	0.000
162	A	194	ARG	1	0.861	0.936	50.914	0.004	0.004	0.000	0.000	0.000	0.000
163	A	195	SER	0	0.014	0.009	44.594	0.000	0.000	0.000	0.000	0.000	0.000
164	A	196	PHE	0	0.014	0.015	46.725	0.000	0.000	0.000	0.000	0.000	0.000
165	A	197	LYS	1	0.949	0.976	37.816	0.017	0.017	0.000	0.000	0.000	0.000
166	A	198	HIS	0	-0.024	-0.028	42.170	0.000	0.000	0.000	0.000	0.000	0.000
167	A	199	SER	0	0.004	-0.020	40.063	0.000	0.000	0.000	0.000	0.000	0.000
168	A	200	ARG	1	0.880	0.937	31.750	0.054	0.054	0.000	0.000	0.000	0.000
169	A	201	SER	0	-0.027	-0.018	36.879	0.000	0.000	0.000	0.000	0.000	0.000
170	A	202	ALA	0	-0.032	-0.027	39.449	0.000	0.000	0.000	0.000	0.000	0.000
171	A	203	ALA	0	0.056	0.044	42.338	0.001	0.001	0.000	0.000	0.000	0.000
172	A	204	VAL	0	-0.016	-0.002	45.100	0.000	0.000	0.000	0.000	0.000	0.000
173	A	205	THR	0	0.003	-0.014	47.263	0.000	0.000	0.000	0.000	0.000	0.000
174	A	206	SER	0	0.029	0.004	51.006	0.001	0.001	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.800	-0.880	53.114	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	208	PHE	0	0.037	0.029	56.870	0.001	0.001	0.000	0.000	0.000	0.000
177	A	209	HIS	0	-0.037	-0.026	59.287	0.000	0.000	0.000	0.000	0.000	0.000
178	A	210	LEU	0	0.031	-0.001	62.721	0.001	0.001	0.000	0.000	0.000	0.000
179	A	211	VAL	0	0.010	0.013	65.636	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	212	PRO	0	-0.022	-0.009	69.003	0.001	0.001	0.000	0.000	0.000	0.000
181	A	213	SER	0	0.074	0.027	70.514	0.000	0.000	0.000	0.000	0.000	0.000
182	A	214	ARG	1	0.875	0.922	71.728	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	215	SER	0	-0.056	-0.035	71.862	0.000	0.000	0.000	0.000	0.000	0.000
184	A	216	MET	0	0.003	0.006	67.595	0.000	0.000	0.000	0.000	0.000	0.000
185	A	217	ASN	0	-0.018	-0.009	68.056	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	218	GLY	0	-0.036	-0.022	67.952	0.000	0.000	0.000	0.000	0.000	0.000
187	A	219	GLN	0	-0.016	0.006	65.086	0.001	0.001	0.000	0.000	0.000	0.000
188	A	220	PRO	0	0.012	0.012	60.010	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	221	LEU	0	0.005	0.021	58.254	0.001	0.001	0.000	0.000	0.000	0.000
190	A	222	THR	0	-0.011	-0.006	53.864	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	224	VAL	0	-0.025	-0.020	48.159	0.000	0.000	0.000	0.000	0.000	0.000
192	A	225	VAL	0	-0.013	-0.011	44.634	0.000	0.000	0.000	0.000	0.000	0.000
193	A	226	SER	0	-0.002	-0.002	41.604	0.000	0.000	0.000	0.000	0.000	0.000
194	A	227	HIS	0	0.003	-0.029	36.465	0.000	0.000	0.000	0.000	0.000	0.000
195	A	228	PRO	0	0.008	-0.002	34.028	0.001	0.001	0.000	0.000	0.000	0.000
196	A	229	GLY	0	-0.007	-0.002	34.581	0.001	0.001	0.000	0.000	0.000	0.000
197	A	230	LEU	0	-0.043	-0.022	35.723	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	231	LEU	0	0.000	0.004	34.492	0.002	0.002	0.000	0.000	0.000	0.000
199	A	232	GLN	0	-0.049	-0.037	38.600	0.002	0.002	0.000	0.000	0.000	0.000
200	A	233	ASP	-1	-0.811	-0.874	42.478	0.010	0.010	0.000	0.000	0.000	0.000
201	A	234	GLN	0	0.023	0.022	44.527	0.000	0.000	0.000	0.000	0.000	0.000
202	A	235	ARG	1	0.842	0.884	46.853	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	236	ILE	0	-0.040	-0.007	50.575	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	237	THR	0	-0.003	-0.023	53.451	0.000	0.000	0.000	0.000	0.000	0.000
205	A	238	HIS	0	0.028	0.020	57.022	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	239	ILE	0	0.013	0.000	60.400	0.001	0.001	0.000	0.000	0.000	0.000
207	A	240	LEU	0	0.022	0.030	62.927	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	241	HIS	0	-0.036	-0.033	65.824	0.000	0.000	0.000	0.000	0.000	0.000
209	A	242	VAL	0	-0.004	0.009	69.422	0.000	0.000	0.000	0.000	0.000	0.000
210	A	243	SER	0	-0.010	0.010	72.210	0.000	0.000	0.000	0.000	0.000	0.000
211	A	244	HIS	0	0.057	0.011	75.908	0.000	0.000	0.000	0.000	0.000	0.000
212	A	245	HIS	0	-0.019	-0.004	78.679	0.000	0.000	0.000	0.000	0.000	0.000
213	A	246	HIS	0	-0.105	-0.074	80.303	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:GLY)