FMO DATABASE

FMODB ID: MN8NZ

Calculation Name: 4RL1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RL1

Chain ID: A

ChEMBL ID:

UniProt ID: Q79ZN1

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	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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4647343.040867
FMO2-HF: Nuclear repulsion	4528135.832312
FMO2-HF: Total energy	-119207.208555
FMO2-MP2: Total energy	-119555.875133

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:27:GLY)

Summations of interaction energy for fragment #1(A:27: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.
-25.071	-30.301	19.528	-7.754	-6.544	0.045

Interaction energy analysis for fragmet #1(A:27:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.073 / q_NPA : 0.042

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	29	VAL	0	0.003	0.010	3.881	1.471	2.236	-0.004	-0.330	-0.431	0.000
4	A	30	PHE	0	0.014	0.012	6.548	-0.120	-0.120	0.000	0.000	0.000	0.000
5	A	31	VAL	0	0.016	0.002	10.101	0.191	0.191	0.000	0.000	0.000	0.000
6	A	32	PHE	0	0.014	-0.005	12.710	-0.058	-0.058	0.000	0.000	0.000	0.000
7	A	33	PRO	0	0.016	-0.010	16.371	0.040	0.040	0.000	0.000	0.000	0.000
8	A	34	GLY	0	0.071	0.042	19.360	0.008	0.008	0.000	0.000	0.000	0.000
9	A	35	GLN	0	-0.007	-0.023	22.946	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	36	GLY	0	-0.016	-0.010	25.496	0.005	0.005	0.000	0.000	0.000	0.000
11	A	37	PRO	0	-0.051	-0.013	21.983	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	38	GLN	0	0.060	0.021	24.562	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	39	TRP	0	-0.057	-0.057	25.010	0.004	0.004	0.000	0.000	0.000	0.000
14	A	40	PRO	0	0.040	0.008	29.628	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	41	GLY	0	0.017	0.017	31.703	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	42	MET	0	-0.091	-0.008	26.253	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	43	GLY	0	0.019	0.011	26.203	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	44	ARG	1	0.843	0.927	27.443	0.074	0.074	0.000	0.000	0.000	0.000
19	A	45	GLU	-1	-0.827	-0.913	27.688	-0.094	-0.094	0.000	0.000	0.000	0.000
20	A	46	LEU	0	-0.024	-0.005	22.120	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	47	LEU	0	-0.009	0.000	26.369	0.002	0.002	0.000	0.000	0.000	0.000
22	A	48	ASP	-1	-0.823	-0.872	28.987	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	49	ALA	0	-0.036	-0.018	27.268	0.002	0.002	0.000	0.000	0.000	0.000
24	A	50	SER	0	-0.031	-0.025	22.923	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	51	ASP	-1	-0.791	-0.895	26.143	-0.069	-0.069	0.000	0.000	0.000	0.000
26	A	52	VAL	0	0.028	0.024	20.071	0.007	0.007	0.000	0.000	0.000	0.000
27	A	53	PHE	0	0.006	0.002	21.798	0.007	0.007	0.000	0.000	0.000	0.000
28	A	54	ARG	1	0.794	0.885	23.911	0.085	0.085	0.000	0.000	0.000	0.000
29	A	55	GLU	-1	-0.966	-0.975	24.670	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	56	SER	0	-0.002	-0.009	22.246	0.011	0.011	0.000	0.000	0.000	0.000
31	A	57	VAL	0	0.029	0.020	24.427	0.011	0.011	0.000	0.000	0.000	0.000
32	A	58	ARG	1	0.867	0.904	26.937	0.054	0.054	0.000	0.000	0.000	0.000
33	A	59	ALA	0	-0.006	0.008	25.990	0.007	0.007	0.000	0.000	0.000	0.000
34	A	60	CYS	0	-0.072	-0.033	25.107	0.009	0.009	0.000	0.000	0.000	0.000
35	A	61	GLU	-1	-0.772	-0.860	27.690	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	62	ALA	0	-0.012	-0.012	31.155	0.004	0.004	0.000	0.000	0.000	0.000
37	A	63	ALA	0	-0.035	-0.015	28.777	0.005	0.005	0.000	0.000	0.000	0.000
38	A	64	PHE	0	-0.013	-0.028	27.404	0.005	0.005	0.000	0.000	0.000	0.000
39	A	65	ALA	0	0.023	0.023	32.315	0.002	0.002	0.000	0.000	0.000	0.000
40	A	66	PRO	0	-0.068	-0.030	34.340	0.000	0.000	0.000	0.000	0.000	0.000
41	A	67	TYR	0	-0.005	-0.003	32.499	0.005	0.005	0.000	0.000	0.000	0.000
42	A	68	VAL	0	-0.051	-0.016	33.770	0.000	0.000	0.000	0.000	0.000	0.000
43	A	69	ASP	-1	-0.917	-0.952	37.039	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	70	TRP	0	-0.004	-0.001	31.861	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	71	SER	0	-0.016	-0.022	35.170	0.000	0.000	0.000	0.000	0.000	0.000
46	A	72	VAL	0	0.038	0.002	29.019	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	73	GLU	-1	-0.793	-0.868	31.295	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	74	GLN	0	0.011	-0.006	32.275	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	75	VAL	0	0.025	0.015	31.984	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	76	LEU	0	-0.051	-0.027	27.322	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	77	ARG	1	0.759	0.832	30.912	0.052	0.052	0.000	0.000	0.000	0.000
52	A	78	ASP	-1	-0.871	-0.946	33.592	-0.059	-0.059	0.000	0.000	0.000	0.000
53	A	79	SER	0	-0.034	0.004	35.520	0.002	0.002	0.000	0.000	0.000	0.000
54	A	80	PRO	0	-0.023	-0.022	38.443	0.002	0.002	0.000	0.000	0.000	0.000
55	A	81	ASP	-1	-0.973	-0.976	41.079	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	82	ALA	0	-0.006	0.007	37.032	0.003	0.003	0.000	0.000	0.000	0.000
57	A	83	PRO	0	-0.031	-0.013	37.011	0.000	0.000	0.000	0.000	0.000	0.000
58	A	84	GLY	0	0.060	0.023	36.703	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	85	LEU	0	-0.044	-0.042	30.463	0.002	0.002	0.000	0.000	0.000	0.000
60	A	86	ASP	-1	-0.912	-0.953	33.300	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	87	ARG	1	0.850	0.901	36.121	0.012	0.012	0.000	0.000	0.000	0.000
62	A	88	VAL	0	0.037	0.019	32.510	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	89	ASP	-1	-0.782	-0.886	32.564	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	90	VAL	0	0.013	0.025	33.355	0.000	0.000	0.000	0.000	0.000	0.000
65	A	91	VAL	0	-0.010	0.000	29.046	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	92	GLN	0	-0.017	-0.021	27.772	0.000	0.000	0.000	0.000	0.000	0.000
67	A	93	PRO	0	0.024	0.005	26.822	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	94	THR	0	0.017	-0.010	27.029	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	95	LEU	0	-0.035	-0.018	23.785	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	96	PHE	0	-0.008	-0.001	21.878	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	97	ALA	0	0.044	0.015	22.262	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	98	VAL	0	-0.006	0.006	21.394	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	99	MET	0	-0.016	0.009	18.642	-0.015	-0.015	0.000	0.000	0.000	0.000
74	A	100	ILE	0	-0.008	-0.004	17.870	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	101	SER	0	-0.007	-0.012	18.634	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	102	LEU	0	-0.044	-0.017	17.425	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	103	ALA	0	-0.001	-0.006	14.411	-0.043	-0.043	0.000	0.000	0.000	0.000
78	A	104	ALA	0	-0.003	-0.001	14.785	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	105	LEU	0	0.005	0.010	17.212	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	106	TRP	0	-0.018	-0.024	12.200	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	107	ARG	1	0.790	0.858	12.113	0.015	0.015	0.000	0.000	0.000	0.000
82	A	108	SER	0	-0.080	-0.039	13.896	0.014	0.014	0.000	0.000	0.000	0.000
83	A	109	GLN	0	0.011	0.004	15.320	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	110	GLY	0	0.020	0.014	13.027	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	111	VAL	0	-0.053	-0.019	8.392	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	112	GLU	-1	-0.750	-0.847	8.986	0.001	0.001	0.000	0.000	0.000	0.000
87	A	113	PRO	0	-0.068	-0.009	6.328	-0.215	-0.215	0.000	0.000	0.000	0.000
88	A	114	CYS	0	-0.076	-0.039	3.055	3.525	1.991	3.002	-0.411	-1.057	-0.001
89	A	115	ALA	0	-0.005	-0.016	5.077	0.485	0.545	-0.001	-0.004	-0.055	0.000
90	A	116	VAL	0	-0.026	-0.003	7.588	-0.409	-0.409	0.000	0.000	0.000	0.000
91	A	117	LEU	0	0.001	0.001	10.662	0.150	0.150	0.000	0.000	0.000	0.000
92	A	118	GLY	0	0.027	0.015	12.791	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	119	HIS	0	-0.022	-0.014	16.480	0.030	0.030	0.000	0.000	0.000	0.000
94	A	120	SER	0	0.041	0.001	19.417	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	121	LEU	0	0.042	0.019	22.295	0.015	0.015	0.000	0.000	0.000	0.000
96	A	122	GLY	0	0.026	0.022	19.659	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	123	GLU	-1	-0.799	-0.885	18.350	0.192	0.192	0.000	0.000	0.000	0.000
98	A	124	ILE	0	0.024	0.024	19.272	0.018	0.018	0.000	0.000	0.000	0.000
99	A	125	ALA	0	-0.001	-0.003	18.739	0.001	0.001	0.000	0.000	0.000	0.000
100	A	126	ALA	0	-0.001	0.000	14.912	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	127	ALA	0	0.013	-0.002	15.745	0.033	0.033	0.000	0.000	0.000	0.000
102	A	128	HIS	0	-0.069	-0.029	18.327	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	129	VAL	0	0.021	0.007	13.243	0.003	0.003	0.000	0.000	0.000	0.000
104	A	130	SER	0	0.009	0.010	13.581	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	131	GLY	0	0.024	0.003	14.560	0.036	0.036	0.000	0.000	0.000	0.000
106	A	132	GLY	0	0.026	0.009	17.638	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	133	LEU	0	0.035	0.028	19.436	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	134	SER	0	-0.077	-0.067	21.701	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	135	LEU	0	0.050	0.008	23.496	0.002	0.002	0.000	0.000	0.000	0.000
110	A	136	ALA	0	0.046	0.019	25.032	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	137	ASP	-1	-0.786	-0.852	25.731	0.077	0.077	0.000	0.000	0.000	0.000
112	A	138	ALA	0	0.012	0.000	23.357	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	139	ALA	0	0.017	0.017	25.324	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	140	ARG	1	0.866	0.949	28.176	-0.047	-0.047	0.000	0.000	0.000	0.000
115	A	141	VAL	0	-0.015	-0.015	26.038	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	142	VAL	0	0.015	0.007	26.224	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	143	THR	0	0.000	-0.006	28.239	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	144	LEU	0	0.002	0.004	31.825	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	145	TRP	0	-0.041	-0.012	25.883	0.004	0.004	0.000	0.000	0.000	0.000
120	A	146	SER	0	-0.044	-0.023	30.926	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	147	GLN	0	0.024	-0.024	32.670	0.000	0.000	0.000	0.000	0.000	0.000
122	A	148	ALA	0	-0.035	-0.002	34.902	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	149	GLN	0	0.048	0.014	30.196	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	150	THR	0	-0.014	-0.016	35.565	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	151	THR	0	-0.051	-0.019	38.350	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	152	LEU	0	-0.008	0.003	36.813	0.001	0.001	0.000	0.000	0.000	0.000
127	A	153	ALA	0	0.042	0.040	38.432	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	154	GLY	0	-0.021	-0.010	39.230	0.000	0.000	0.000	0.000	0.000	0.000
129	A	155	THR	0	-0.077	-0.057	39.632	0.000	0.000	0.000	0.000	0.000	0.000
130	A	156	GLY	0	0.034	0.004	37.331	0.002	0.002	0.000	0.000	0.000	0.000
131	A	157	ALA	0	-0.036	-0.012	34.984	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	158	LEU	0	0.027	0.013	27.879	0.005	0.005	0.000	0.000	0.000	0.000
133	A	159	VAL	0	-0.006	-0.002	31.240	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	160	SER	0	-0.007	-0.003	26.055	0.005	0.005	0.000	0.000	0.000	0.000
135	A	161	VAL	0	0.004	-0.019	27.653	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	162	ALA	0	-0.081	-0.031	26.652	0.001	0.001	0.000	0.000	0.000	0.000
137	A	163	ALA	0	0.047	0.028	27.318	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	164	THR	0	-0.017	-0.024	25.660	0.005	0.005	0.000	0.000	0.000	0.000
139	A	165	PRO	0	0.002	-0.017	25.300	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	166	ASP	-1	-0.895	-0.946	27.957	0.057	0.057	0.000	0.000	0.000	0.000
141	A	167	GLU	-1	-0.852	-0.896	29.550	0.004	0.004	0.000	0.000	0.000	0.000
142	A	168	LEU	0	-0.036	-0.021	29.439	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	169	LEU	0	-0.005	0.003	30.870	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	170	PRO	0	-0.014	-0.007	34.188	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	171	ARG	1	0.835	0.910	35.535	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	172	ILE	0	0.020	-0.013	33.437	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	173	ALA	0	0.037	0.036	37.511	0.001	0.001	0.000	0.000	0.000	0.000
148	A	174	PRO	0	0.033	0.020	39.518	0.002	0.002	0.000	0.000	0.000	0.000
149	A	175	TRP	0	-0.056	-0.017	39.488	0.000	0.000	0.000	0.000	0.000	0.000
150	A	176	THR	0	-0.103	-0.083	36.130	0.003	0.003	0.000	0.000	0.000	0.000
151	A	177	GLU	-1	-0.946	-0.948	39.415	0.030	0.030	0.000	0.000	0.000	0.000
152	A	178	ASP	-1	-0.888	-0.954	42.738	0.028	0.028	0.000	0.000	0.000	0.000
153	A	179	ASN	0	-0.048	-0.033	41.174	0.005	0.005	0.000	0.000	0.000	0.000
154	A	180	PRO	0	-0.033	-0.033	39.858	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	181	ALA	0	0.016	0.037	37.485	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	182	ARG	1	0.841	0.911	38.624	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	183	LEU	0	-0.023	-0.007	35.637	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	184	ALA	0	0.029	0.013	31.973	0.005	0.005	0.000	0.000	0.000	0.000
159	A	185	VAL	0	0.022	0.008	26.845	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	186	ALA	0	0.047	0.036	28.119	0.010	0.010	0.000	0.000	0.000	0.000
161	A	187	ALA	0	-0.014	-0.020	22.786	0.010	0.010	0.000	0.000	0.000	0.000
162	A	188	VAL	0	0.030	0.029	20.890	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	189	ASN	0	0.028	0.013	19.273	0.035	0.035	0.000	0.000	0.000	0.000
164	A	190	GLY	0	0.027	-0.009	17.822	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	191	PRO	0	-0.034	0.004	17.916	0.001	0.001	0.000	0.000	0.000	0.000
166	A	192	ARG	1	0.778	0.887	20.089	0.028	0.028	0.000	0.000	0.000	0.000
167	A	193	SER	0	-0.049	-0.042	21.299	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	194	THR	0	-0.002	-0.015	22.771	0.015	0.015	0.000	0.000	0.000	0.000
169	A	195	VAL	0	-0.075	-0.040	24.559	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	196	VAL	0	0.013	0.008	27.241	0.010	0.010	0.000	0.000	0.000	0.000
171	A	197	SER	0	-0.034	-0.035	30.733	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	198	GLY	0	0.051	0.022	32.828	0.004	0.004	0.000	0.000	0.000	0.000
173	A	199	ALA	0	0.023	0.007	36.231	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	200	ARG	1	0.877	0.932	39.230	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	201	GLU	-1	-0.817	-0.902	40.274	0.011	0.011	0.000	0.000	0.000	0.000
176	A	202	ALA	0	0.081	0.055	39.942	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	203	VAL	0	-0.019	-0.012	35.372	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	204	ALA	0	-0.033	-0.017	37.935	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	205	ASP	-1	-0.879	-0.943	40.456	0.003	0.003	0.000	0.000	0.000	0.000
180	A	206	LEU	0	-0.004	0.000	34.279	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	207	VAL	0	-0.001	-0.008	35.805	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	208	ALA	0	-0.007	0.017	37.948	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	209	ASP	-1	-0.823	-0.904	39.242	0.001	0.001	0.000	0.000	0.000	0.000
184	A	210	LEU	0	-0.013	-0.017	33.567	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	211	THR	0	-0.046	-0.032	37.360	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	212	ALA	0	-0.035	-0.011	39.078	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	213	ALA	0	-0.053	-0.025	37.816	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	214	GLN	0	-0.078	-0.042	37.351	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	215	VAL	0	0.003	0.018	31.952	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	216	ARG	1	0.951	0.973	25.463	0.059	0.059	0.000	0.000	0.000	0.000
191	A	217	THR	0	0.038	0.016	30.563	0.001	0.001	0.000	0.000	0.000	0.000
192	A	218	ARG	1	0.894	0.943	26.316	0.064	0.064	0.000	0.000	0.000	0.000
193	A	219	MET	0	0.048	0.043	30.671	0.004	0.004	0.000	0.000	0.000	0.000
194	A	220	ILE	0	-0.020	-0.013	27.281	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	221	PRO	0	-0.033	-0.005	28.897	0.004	0.004	0.000	0.000	0.000	0.000
196	A	222	VAL	0	-0.009	-0.019	30.390	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	223	ASP	-1	-0.812	-0.899	32.777	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	224	VAL	0	0.027	0.026	32.798	0.002	0.002	0.000	0.000	0.000	0.000
199	A	225	PRO	0	-0.008	0.011	33.743	0.000	0.000	0.000	0.000	0.000	0.000
200	A	226	ALA	0	0.017	0.001	29.768	0.006	0.006	0.000	0.000	0.000	0.000
201	A	227	HIS	0	-0.035	0.012	25.872	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	228	SER	0	0.013	0.001	29.925	0.002	0.002	0.000	0.000	0.000	0.000
203	A	229	PRO	0	0.063	0.010	33.368	0.001	0.001	0.000	0.000	0.000	0.000
204	A	230	LEU	0	-0.014	0.009	36.388	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	231	MET	0	-0.060	-0.011	32.239	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	232	TYR	0	0.036	0.012	34.399	0.000	0.000	0.000	0.000	0.000	0.000
207	A	233	ALA	0	-0.030	-0.003	37.850	0.000	0.000	0.000	0.000	0.000	0.000
208	A	234	ILE	0	-0.039	-0.019	34.938	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	235	GLU	-1	-0.865	-0.899	36.017	0.064	0.064	0.000	0.000	0.000	0.000
210	A	236	GLU	-1	-0.908	-0.951	36.653	0.044	0.044	0.000	0.000	0.000	0.000
211	A	237	ARG	1	0.897	0.963	38.030	-0.025	-0.025	0.000	0.000	0.000	0.000
212	A	238	VAL	0	-0.002	-0.007	32.234	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	239	VAL	0	0.024	0.003	33.485	0.002	0.002	0.000	0.000	0.000	0.000
214	A	240	SER	0	-0.008	-0.021	34.892	0.002	0.002	0.000	0.000	0.000	0.000
215	A	241	GLY	0	-0.019	0.006	36.133	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	242	LEU	0	0.001	-0.003	29.652	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	243	LEU	0	0.014	0.007	32.116	0.005	0.005	0.000	0.000	0.000	0.000
218	A	244	PRO	0	-0.066	-0.033	33.684	0.003	0.003	0.000	0.000	0.000	0.000
219	A	245	ILE	0	-0.035	0.009	27.238	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	246	THR	0	-0.028	-0.023	27.741	0.003	0.003	0.000	0.000	0.000	0.000
221	A	247	PRO	0	-0.024	0.001	24.462	0.002	0.002	0.000	0.000	0.000	0.000
222	A	248	ARG	1	0.873	0.936	21.007	-0.118	-0.118	0.000	0.000	0.000	0.000
223	A	249	PRO	0	0.006	0.024	19.807	0.017	0.017	0.000	0.000	0.000	0.000
224	A	250	SER	0	-0.050	-0.018	14.456	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	251	ARG	1	0.916	0.952	13.624	-0.204	-0.204	0.000	0.000	0.000	0.000
226	A	252	ILE	0	0.008	0.023	8.969	0.062	0.062	0.000	0.000	0.000	0.000
227	A	253	PRO	0	-0.030	-0.018	8.800	-0.099	-0.099	0.000	0.000	0.000	0.000
228	A	254	PHE	0	0.049	0.031	10.748	0.043	0.043	0.000	0.000	0.000	0.000
229	A	255	HIS	0	-0.048	-0.032	9.689	0.194	0.194	0.000	0.000	0.000	0.000
230	A	256	SER	0	0.024	0.020	14.169	-0.072	-0.072	0.000	0.000	0.000	0.000
231	A	257	SER	0	0.036	-0.023	17.598	0.028	0.028	0.000	0.000	0.000	0.000
232	A	258	VAL	0	-0.012	0.015	19.236	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	259	THR	0	-0.011	-0.010	19.411	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	260	GLY	0	0.006	0.017	18.367	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	261	GLY	0	0.023	0.001	15.330	0.025	0.025	0.000	0.000	0.000	0.000
236	A	262	ARG	1	0.917	0.966	11.473	-0.969	-0.969	0.000	0.000	0.000	0.000
237	A	263	LEU	0	-0.020	-0.005	14.932	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	264	ASP	-1	-0.795	-0.862	16.865	0.329	0.329	0.000	0.000	0.000	0.000
239	A	265	THR	0	-0.019	-0.046	16.958	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	266	ARG	1	0.822	0.873	19.758	-0.279	-0.279	0.000	0.000	0.000	0.000
241	A	267	GLU	-1	-0.902	-0.952	22.539	0.185	0.185	0.000	0.000	0.000	0.000
242	A	268	LEU	0	-0.089	-0.020	19.540	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	269	ASP	-1	-0.746	-0.885	24.123	0.100	0.100	0.000	0.000	0.000	0.000
244	A	270	ALA	0	-0.015	0.001	27.954	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	271	ALA	0	0.016	0.001	30.612	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	272	TYR	0	-0.053	-0.043	21.313	0.013	0.013	0.000	0.000	0.000	0.000
247	A	273	TRP	0	-0.024	-0.035	21.281	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	274	TYR	0	0.009	-0.028	27.480	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	275	ARG	1	0.940	0.984	25.285	-0.157	-0.157	0.000	0.000	0.000	0.000
250	A	276	ASN	0	-0.047	-0.039	22.783	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	277	MET	0	0.000	0.013	26.467	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	278	SER	0	-0.016	-0.015	29.099	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	279	SER	0	-0.028	-0.014	27.009	0.002	0.002	0.000	0.000	0.000	0.000
254	A	280	THR	0	-0.033	-0.022	24.544	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	281	VAL	0	-0.011	-0.007	20.642	0.022	0.022	0.000	0.000	0.000	0.000
256	A	282	ARG	1	0.907	0.938	20.629	-0.221	-0.221	0.000	0.000	0.000	0.000
257	A	283	PHE	0	0.017	-0.011	14.277	0.043	0.043	0.000	0.000	0.000	0.000
258	A	284	GLU	-1	-0.823	-0.874	15.762	0.189	0.189	0.000	0.000	0.000	0.000
259	A	285	PRO	0	0.046	0.009	15.397	0.043	0.043	0.000	0.000	0.000	0.000
260	A	286	ALA	0	0.023	0.024	14.490	0.069	0.069	0.000	0.000	0.000	0.000
261	A	287	ALA	0	-0.007	-0.009	11.248	0.159	0.159	0.000	0.000	0.000	0.000
262	A	288	ARG	1	0.758	0.851	10.699	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	289	LEU	0	0.013	-0.006	11.983	0.069	0.069	0.000	0.000	0.000	0.000
264	A	290	LEU	0	-0.055	-0.020	7.158	0.253	0.253	0.000	0.000	0.000	0.000
265	A	291	LEU	0	-0.016	-0.015	6.995	0.530	0.530	0.000	0.000	0.000	0.000
266	A	292	GLN	0	-0.027	-0.014	8.512	-0.097	-0.097	0.000	0.000	0.000	0.000
267	A	293	GLN	0	-0.098	-0.043	7.543	0.196	0.196	0.000	0.000	0.000	0.000
268	A	294	GLY	0	0.009	0.012	6.168	0.039	0.039	0.000	0.000	0.000	0.000
269	A	295	PRO	0	-0.003	-0.006	4.952	0.427	0.427	0.000	0.000	0.000	0.000
270	A	296	LYS	1	0.818	0.904	1.866	-30.158	-35.100	16.530	-6.907	-4.682	0.046
271	A	297	THR	0	0.035	0.009	3.631	-0.518	-0.097	0.001	-0.102	-0.319	0.000
272	A	298	PHE	0	0.019	0.010	5.459	-0.028	-0.028	0.000	0.000	0.000	0.000
273	A	299	VAL	0	0.037	0.010	8.172	0.014	0.014	0.000	0.000	0.000	0.000
274	A	300	GLU	-1	-0.682	-0.821	10.622	-0.063	-0.063	0.000	0.000	0.000	0.000
275	A	301	MET	0	-0.056	0.014	11.706	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	302	SER	0	-0.027	-0.041	15.662	0.032	0.032	0.000	0.000	0.000	0.000
277	A	303	PRO	0	0.049	0.014	18.991	-0.024	-0.024	0.000	0.000	0.000	0.000
278	A	304	HIS	0	0.011	0.009	21.599	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	305	PRO	0	-0.032	-0.008	17.931	0.011	0.011	0.000	0.000	0.000	0.000
280	A	306	VAL	0	-0.074	-0.053	19.355	0.016	0.016	0.000	0.000	0.000	0.000
281	A	307	LEU	0	-0.025	-0.010	16.656	0.021	0.021	0.000	0.000	0.000	0.000
282	A	308	THR	0	-0.011	-0.010	14.296	0.019	0.019	0.000	0.000	0.000	0.000
283	A	309	MET	0	0.021	0.018	15.831	-0.015	-0.015	0.000	0.000	0.000	0.000
284	A	310	GLY	0	0.024	0.022	17.929	0.005	0.005	0.000	0.000	0.000	0.000
285	A	311	LEU	0	0.034	-0.002	11.326	0.024	0.024	0.000	0.000	0.000	0.000
286	A	312	GLN	0	-0.054	-0.039	13.716	0.032	0.032	0.000	0.000	0.000	0.000
287	A	313	GLU	-1	-0.807	-0.867	15.393	-0.034	-0.034	0.000	0.000	0.000	0.000
288	A	314	LEU	0	0.016	0.002	12.835	0.013	0.013	0.000	0.000	0.000	0.000
289	A	315	ALA	0	-0.044	-0.018	12.497	0.022	0.022	0.000	0.000	0.000	0.000
290	A	316	PRO	0	-0.040	-0.012	13.592	0.001	0.001	0.000	0.000	0.000	0.000
291	A	317	ASP	-1	-0.828	-0.893	16.798	0.060	0.060	0.000	0.000	0.000	0.000
292	A	318	LEU	0	-0.041	-0.014	12.074	0.021	0.021	0.000	0.000	0.000	0.000
293	A	327	THR	0	-0.011	-0.022	6.597	-0.118	-0.118	0.000	0.000	0.000	0.000
294	A	328	VAL	0	-0.004	0.013	7.029	0.211	0.211	0.000	0.000	0.000	0.000
295	A	329	ILE	0	-0.028	-0.010	8.257	-0.114	-0.114	0.000	0.000	0.000	0.000
296	A	330	MET	0	-0.013	0.011	10.776	0.036	0.036	0.000	0.000	0.000	0.000
297	A	331	GLY	0	0.023	-0.002	13.271	0.024	0.024	0.000	0.000	0.000	0.000
298	A	332	THR	0	-0.013	0.003	15.331	-0.043	-0.043	0.000	0.000	0.000	0.000
299	A	333	LEU	0	0.000	0.027	16.817	0.002	0.002	0.000	0.000	0.000	0.000
300	A	334	ARG	1	0.968	0.976	20.178	0.222	0.222	0.000	0.000	0.000	0.000
301	A	335	ARG	1	1.013	0.997	23.398	0.090	0.090	0.000	0.000	0.000	0.000
302	A	336	GLY	0	-0.014	0.003	26.955	0.000	0.000	0.000	0.000	0.000	0.000
303	A	337	GLN	0	-0.064	-0.036	24.808	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	338	GLY	0	0.073	0.024	24.156	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	339	THR	0	-0.010	-0.017	25.329	0.001	0.001	0.000	0.000	0.000	0.000
306	A	340	LEU	0	0.041	0.011	21.906	-0.018	-0.018	0.000	0.000	0.000	0.000
307	A	341	ASP	-1	-0.835	-0.909	22.306	-0.197	-0.197	0.000	0.000	0.000	0.000
308	A	342	HIS	0	0.027	0.036	19.528	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	343	PHE	0	0.027	0.016	16.195	-0.032	-0.032	0.000	0.000	0.000	0.000
310	A	344	LEU	0	0.014	0.004	17.695	-0.047	-0.047	0.000	0.000	0.000	0.000
311	A	345	THR	0	-0.056	-0.033	18.153	-0.033	-0.033	0.000	0.000	0.000	0.000
312	A	346	SER	0	-0.022	-0.028	15.391	-0.040	-0.040	0.000	0.000	0.000	0.000
313	A	347	LEU	0	-0.022	-0.012	13.047	-0.104	-0.104	0.000	0.000	0.000	0.000
314	A	348	ALA	0	-0.023	-0.015	13.519	-0.065	-0.065	0.000	0.000	0.000	0.000
315	A	349	GLN	0	-0.029	-0.020	13.495	-0.062	-0.062	0.000	0.000	0.000	0.000
316	A	350	LEU	0	-0.018	-0.012	7.166	-0.100	-0.100	0.000	0.000	0.000	0.000
317	A	351	ARG	1	0.818	0.898	9.498	0.277	0.277	0.000	0.000	0.000	0.000
318	A	352	GLY	0	-0.058	-0.008	10.332	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:27:GLY)