FMO DATABASE

FMODB ID: RY9N8

Calculation Name: 4F3L-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F3L

Chain ID: B

ChEMBL ID:

UniProt ID: Q9WTL8

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	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	308
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3964913.886492
FMO2-HF: Nuclear repulsion	3838527.612168
FMO2-HF: Total energy	-126386.274324
FMO2-MP2: Total energy	-126747.65188

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(B:71:LYS)

Summations of interaction energy for fragment #1(B:71:LYS)

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.
129.862	133.633	7.535	-4.401	-6.906	-0.006

Interaction energy analysis for fragmet #1(B:71:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.004 / q_NPA : 0.994

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	B	73	ALA	0	0.073	0.045	3.132	1.589	4.215	0.021	-1.192	-1.456	0.004
4	B	74	ARG	1	0.879	0.925	2.113	37.468	38.000	7.515	-3.072	-4.976	-0.010
5	B	75	GLU	-1	-0.806	-0.873	4.119	-29.631	-29.121	0.000	-0.132	-0.378	0.000
6	B	76	ALA	0	0.069	0.030	5.171	3.266	3.369	-0.001	-0.005	-0.096	0.000
7	B	77	HIS	0	0.029	0.005	7.387	2.609	2.609	0.000	0.000	0.000	0.000
8	B	78	SER	0	0.033	0.018	6.298	0.733	0.733	0.000	0.000	0.000	0.000
9	B	79	GLN	0	-0.031	-0.028	8.081	3.745	3.745	0.000	0.000	0.000	0.000
10	B	80	ILE	0	-0.057	-0.028	10.637	1.727	1.727	0.000	0.000	0.000	0.000
11	B	81	GLU	-1	-0.931	-0.961	9.355	-20.187	-20.187	0.000	0.000	0.000	0.000
12	B	82	LYS	1	0.919	0.959	11.614	19.291	19.291	0.000	0.000	0.000	0.000
13	B	83	ARG	1	0.975	0.987	13.324	17.386	17.386	0.000	0.000	0.000	0.000
14	B	84	ARG	1	0.950	0.983	14.825	16.189	16.189	0.000	0.000	0.000	0.000
15	B	85	ARG	1	0.880	0.932	15.563	14.964	14.964	0.000	0.000	0.000	0.000
16	B	86	ASP	-1	-0.815	-0.912	17.061	-13.830	-13.830	0.000	0.000	0.000	0.000
17	B	87	LYS	1	0.962	0.995	19.622	11.780	11.780	0.000	0.000	0.000	0.000
18	B	88	MET	0	0.016	0.023	20.990	0.655	0.655	0.000	0.000	0.000	0.000
19	B	89	ASN	0	-0.003	-0.016	20.367	0.781	0.781	0.000	0.000	0.000	0.000
20	B	90	SER	0	0.009	0.000	23.749	0.418	0.418	0.000	0.000	0.000	0.000
21	B	91	PHE	0	0.055	0.014	25.476	0.217	0.217	0.000	0.000	0.000	0.000
22	B	92	ILE	0	-0.042	-0.020	26.227	0.314	0.314	0.000	0.000	0.000	0.000
23	B	93	ASP	-1	-0.779	-0.888	27.104	-9.718	-9.718	0.000	0.000	0.000	0.000
24	B	94	GLU	-1	-0.901	-0.933	29.832	-8.606	-8.606	0.000	0.000	0.000	0.000
25	B	95	LEU	0	0.006	0.005	31.270	0.301	0.301	0.000	0.000	0.000	0.000
26	B	96	ALA	0	-0.016	-0.019	32.338	0.255	0.255	0.000	0.000	0.000	0.000
27	B	97	SER	0	-0.064	-0.043	34.082	0.259	0.259	0.000	0.000	0.000	0.000
28	B	98	LEU	0	0.012	0.005	35.262	0.236	0.236	0.000	0.000	0.000	0.000
29	B	99	VAL	0	-0.048	-0.008	36.530	0.217	0.217	0.000	0.000	0.000	0.000
30	B	100	PRO	0	0.013	0.008	38.847	-0.039	-0.039	0.000	0.000	0.000	0.000
31	B	101	THR	0	-0.008	-0.017	40.461	-0.045	-0.045	0.000	0.000	0.000	0.000
32	B	102	CYS	0	-0.056	-0.039	35.735	-0.047	-0.047	0.000	0.000	0.000	0.000
33	B	103	ASN	0	-0.020	-0.008	37.641	-0.125	-0.125	0.000	0.000	0.000	0.000
34	B	104	ALA	0	-0.003	0.018	38.613	0.020	0.020	0.000	0.000	0.000	0.000
35	B	105	MET	0	-0.049	-0.013	38.271	0.030	0.030	0.000	0.000	0.000	0.000
36	B	106	SER	0	0.044	0.030	38.270	-0.112	-0.112	0.000	0.000	0.000	0.000
37	B	107	ARG	1	0.901	0.948	36.100	7.321	7.321	0.000	0.000	0.000	0.000
38	B	108	LYS	1	0.928	0.960	28.588	9.466	9.466	0.000	0.000	0.000	0.000
39	B	109	LEU	0	0.027	0.005	32.227	0.024	0.024	0.000	0.000	0.000	0.000
40	B	110	ASP	-1	-0.787	-0.909	27.510	-10.288	-10.288	0.000	0.000	0.000	0.000
41	B	111	LYS	1	0.811	0.927	24.640	10.713	10.713	0.000	0.000	0.000	0.000
42	B	112	LEU	0	0.058	0.023	26.269	0.230	0.230	0.000	0.000	0.000	0.000
43	B	113	THR	0	-0.095	-0.060	29.235	0.357	0.357	0.000	0.000	0.000	0.000
44	B	114	VAL	0	0.032	0.008	30.699	0.266	0.266	0.000	0.000	0.000	0.000
45	B	115	LEU	0	0.029	0.016	28.368	0.199	0.199	0.000	0.000	0.000	0.000
46	B	116	ARG	1	0.933	0.965	31.550	8.900	8.900	0.000	0.000	0.000	0.000
47	B	117	MET	0	-0.002	0.002	34.829	0.222	0.222	0.000	0.000	0.000	0.000
48	B	118	ALA	0	0.050	0.031	34.251	0.216	0.216	0.000	0.000	0.000	0.000
49	B	119	VAL	0	-0.017	-0.009	34.417	0.182	0.182	0.000	0.000	0.000	0.000
50	B	120	GLN	0	-0.048	-0.032	37.052	0.301	0.301	0.000	0.000	0.000	0.000
51	B	121	HIS	0	0.082	0.050	39.698	0.205	0.205	0.000	0.000	0.000	0.000
52	B	122	MET	0	0.042	0.028	38.174	0.192	0.192	0.000	0.000	0.000	0.000
53	B	123	LYS	1	0.918	0.958	39.759	7.282	7.282	0.000	0.000	0.000	0.000
54	B	124	THR	0	-0.026	-0.012	42.843	0.151	0.151	0.000	0.000	0.000	0.000
55	B	125	LEU	0	-0.003	-0.002	41.943	0.127	0.127	0.000	0.000	0.000	0.000
56	B	126	ARG	1	0.921	0.955	42.044	6.700	6.700	0.000	0.000	0.000	0.000
57	B	127	GLY	0	-0.034	0.025	44.086	-0.023	-0.023	0.000	0.000	0.000	0.000
58	B	128	ALA	0	-0.006	-0.024	44.206	0.111	0.111	0.000	0.000	0.000	0.000
59	B	129	THR	0	0.016	-0.024	41.917	-0.072	-0.072	0.000	0.000	0.000	0.000
60	B	130	ASN	0	-0.034	-0.007	44.502	-0.056	-0.056	0.000	0.000	0.000	0.000
61	B	131	PRO	0	0.050	0.041	47.372	0.046	0.046	0.000	0.000	0.000	0.000
62	B	132	TYR	0	0.074	0.019	47.660	0.089	0.089	0.000	0.000	0.000	0.000
63	B	133	THR	0	-0.082	-0.037	52.858	0.114	0.114	0.000	0.000	0.000	0.000
64	B	134	GLU	-1	-0.897	-0.941	55.934	-5.270	-5.270	0.000	0.000	0.000	0.000
65	B	135	ALA	0	-0.016	-0.006	57.259	0.061	0.061	0.000	0.000	0.000	0.000
66	B	136	ASN	0	-0.029	-0.025	54.675	0.071	0.071	0.000	0.000	0.000	0.000
67	B	137	TYR	0	-0.035	-0.021	53.810	0.102	0.102	0.000	0.000	0.000	0.000
68	B	138	LYS	1	0.840	0.927	51.424	5.755	5.755	0.000	0.000	0.000	0.000
69	B	139	PRO	0	0.036	0.024	56.317	-0.021	-0.021	0.000	0.000	0.000	0.000
70	B	140	THR	0	-0.010	-0.017	52.661	-0.057	-0.057	0.000	0.000	0.000	0.000
71	B	141	PHE	0	-0.015	-0.015	51.562	-0.100	-0.100	0.000	0.000	0.000	0.000
72	B	142	LEU	0	-0.009	0.024	51.443	-0.032	-0.032	0.000	0.000	0.000	0.000
73	B	143	SER	0	0.021	0.016	47.689	0.019	0.019	0.000	0.000	0.000	0.000
74	B	144	ASP	-1	-0.855	-0.952	48.870	-5.863	-5.863	0.000	0.000	0.000	0.000
75	B	145	ASP	-1	-0.809	-0.896	48.196	-5.858	-5.858	0.000	0.000	0.000	0.000
76	B	146	GLU	-1	-0.853	-0.924	50.233	-5.736	-5.736	0.000	0.000	0.000	0.000
77	B	147	LEU	0	0.001	0.006	52.450	0.126	0.126	0.000	0.000	0.000	0.000
78	B	148	LYS	1	0.853	0.917	50.857	5.896	5.896	0.000	0.000	0.000	0.000
79	B	149	HIS	0	-0.065	-0.047	50.459	0.182	0.182	0.000	0.000	0.000	0.000
80	B	150	LEU	0	-0.042	-0.010	55.563	0.101	0.101	0.000	0.000	0.000	0.000
81	B	151	ILE	0	-0.020	-0.011	57.825	0.101	0.101	0.000	0.000	0.000	0.000
82	B	152	LEU	0	-0.006	-0.019	55.807	0.081	0.081	0.000	0.000	0.000	0.000
83	B	153	ARG	1	0.931	0.971	57.883	5.068	5.068	0.000	0.000	0.000	0.000
84	B	154	ALA	0	-0.021	0.001	60.993	0.069	0.069	0.000	0.000	0.000	0.000
85	B	155	ALA	0	-0.056	-0.008	62.405	0.074	0.074	0.000	0.000	0.000	0.000
86	B	156	ASP	-1	-0.773	-0.901	64.346	-4.308	-4.308	0.000	0.000	0.000	0.000
87	B	157	GLY	0	-0.076	-0.019	67.443	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	158	PHE	0	-0.009	-0.003	65.771	-0.057	-0.057	0.000	0.000	0.000	0.000
89	B	159	LEU	0	0.021	0.020	61.189	0.049	0.049	0.000	0.000	0.000	0.000
90	B	160	PHE	0	0.001	-0.011	64.769	-0.019	-0.019	0.000	0.000	0.000	0.000
91	B	161	VAL	0	0.003	-0.004	61.986	0.008	0.008	0.000	0.000	0.000	0.000
92	B	162	VAL	0	0.006	0.014	65.278	-0.010	-0.010	0.000	0.000	0.000	0.000
93	B	163	GLY	0	0.004	-0.004	67.354	-0.010	-0.010	0.000	0.000	0.000	0.000
94	B	164	CYS	0	-0.056	-0.024	68.078	0.037	0.037	0.000	0.000	0.000	0.000
95	B	165	ASP	-1	-0.917	-0.943	69.545	-4.399	-4.399	0.000	0.000	0.000	0.000
96	B	166	ARG	1	0.941	0.946	70.721	4.384	4.384	0.000	0.000	0.000	0.000
97	B	167	GLY	0	0.054	0.032	71.698	0.038	0.038	0.000	0.000	0.000	0.000
98	B	168	LYS	1	0.901	0.970	63.984	4.721	4.721	0.000	0.000	0.000	0.000
99	B	169	ILE	0	0.027	0.013	65.902	-0.037	-0.037	0.000	0.000	0.000	0.000
100	B	170	LEU	0	-0.045	-0.027	62.553	-0.042	-0.042	0.000	0.000	0.000	0.000
101	B	171	PHE	0	0.021	-0.003	58.519	-0.083	-0.083	0.000	0.000	0.000	0.000
102	B	172	VAL	0	0.027	0.012	62.296	0.089	0.089	0.000	0.000	0.000	0.000
103	B	173	SER	0	0.024	0.028	61.329	-0.054	-0.054	0.000	0.000	0.000	0.000
104	B	174	GLU	-1	-0.853	-0.940	58.525	-5.047	-5.047	0.000	0.000	0.000	0.000
105	B	175	SER	0	-0.018	-0.017	62.578	0.046	0.046	0.000	0.000	0.000	0.000
106	B	176	VAL	0	-0.012	-0.012	64.855	0.077	0.077	0.000	0.000	0.000	0.000
107	B	177	PHE	0	0.024	0.014	66.421	0.080	0.080	0.000	0.000	0.000	0.000
108	B	178	LYS	1	0.904	0.959	67.730	4.473	4.473	0.000	0.000	0.000	0.000
109	B	179	ILE	0	-0.080	-0.034	69.404	0.065	0.065	0.000	0.000	0.000	0.000
110	B	180	LEU	0	0.028	0.003	71.420	0.067	0.067	0.000	0.000	0.000	0.000
111	B	181	ASN	0	-0.044	-0.005	71.155	0.085	0.085	0.000	0.000	0.000	0.000
112	B	182	TYR	0	0.033	0.018	69.950	0.027	0.027	0.000	0.000	0.000	0.000
113	B	183	SER	0	-0.019	-0.044	64.740	-0.061	-0.061	0.000	0.000	0.000	0.000
114	B	184	GLN	0	0.007	-0.031	59.278	0.000	0.000	0.000	0.000	0.000	0.000
115	B	185	ASN	0	0.004	0.001	60.583	-0.016	-0.016	0.000	0.000	0.000	0.000
116	B	186	ASP	-1	-0.822	-0.856	63.849	-4.464	-4.464	0.000	0.000	0.000	0.000
117	B	187	LEU	0	-0.011	-0.008	66.743	0.051	0.051	0.000	0.000	0.000	0.000
118	B	188	ILE	0	-0.034	-0.018	61.113	0.024	0.024	0.000	0.000	0.000	0.000
119	B	189	GLY	0	-0.033	-0.013	64.920	-0.022	-0.022	0.000	0.000	0.000	0.000
120	B	190	GLN	0	0.010	0.013	66.132	0.076	0.076	0.000	0.000	0.000	0.000
121	B	191	SER	0	-0.040	-0.041	69.682	-0.037	-0.037	0.000	0.000	0.000	0.000
122	B	192	LEU	0	0.066	0.010	71.685	0.034	0.034	0.000	0.000	0.000	0.000
123	B	193	PHE	0	0.004	-0.016	73.154	0.051	0.051	0.000	0.000	0.000	0.000
124	B	194	ASP	-1	-0.803	-0.869	74.795	-4.045	-4.045	0.000	0.000	0.000	0.000
125	B	195	TYR	0	-0.015	-0.004	72.079	0.040	0.040	0.000	0.000	0.000	0.000
126	B	196	LEU	0	0.013	0.016	76.396	0.003	0.003	0.000	0.000	0.000	0.000
127	B	197	HIS	0	0.039	0.014	79.006	0.024	0.024	0.000	0.000	0.000	0.000
128	B	198	PRO	0	0.054	0.014	82.667	-0.009	-0.009	0.000	0.000	0.000	0.000
129	B	199	LYS	1	0.915	0.955	84.431	3.447	3.447	0.000	0.000	0.000	0.000
130	B	200	ASP	-1	-0.722	-0.845	81.479	-3.709	-3.709	0.000	0.000	0.000	0.000
131	B	201	ILE	0	-0.030	0.000	79.848	-0.039	-0.039	0.000	0.000	0.000	0.000
132	B	202	ALA	0	0.015	0.006	80.524	-0.038	-0.038	0.000	0.000	0.000	0.000
133	B	203	LYS	1	0.882	0.917	81.968	3.632	3.632	0.000	0.000	0.000	0.000
134	B	204	VAL	0	0.018	0.004	76.052	-0.031	-0.031	0.000	0.000	0.000	0.000
135	B	205	LYS	1	0.893	0.958	77.199	3.900	3.900	0.000	0.000	0.000	0.000
136	B	206	GLU	-1	-0.797	-0.879	77.864	-3.741	-3.741	0.000	0.000	0.000	0.000
137	B	207	GLN	0	-0.032	-0.016	75.818	-0.064	-0.064	0.000	0.000	0.000	0.000
138	B	208	LEU	0	-0.023	-0.015	71.763	-0.056	-0.056	0.000	0.000	0.000	0.000
139	B	209	SER	0	-0.008	0.019	73.660	-0.037	-0.037	0.000	0.000	0.000	0.000
140	B	210	SER	0	0.019	-0.007	70.845	0.010	0.010	0.000	0.000	0.000	0.000
141	B	211	SER	0	-0.002	0.025	71.262	0.040	0.040	0.000	0.000	0.000	0.000
142	B	238	ARG	1	0.995	0.996	59.258	4.945	4.945	0.000	0.000	0.000	0.000
143	B	239	LEU	0	-0.026	-0.013	62.552	0.010	0.010	0.000	0.000	0.000	0.000
144	B	240	CYS	0	0.029	0.020	65.408	0.043	0.043	0.000	0.000	0.000	0.000
145	B	241	SER	0	0.075	0.015	68.573	0.001	0.001	0.000	0.000	0.000	0.000
146	B	242	GLY	0	0.046	0.027	72.070	0.040	0.040	0.000	0.000	0.000	0.000
147	B	243	ALA	0	-0.001	-0.003	68.816	0.028	0.028	0.000	0.000	0.000	0.000
148	B	244	ARG	1	0.927	0.984	70.800	4.233	4.233	0.000	0.000	0.000	0.000
149	B	245	ARG	1	0.840	0.917	71.886	4.216	4.216	0.000	0.000	0.000	0.000
150	B	246	SER	0	-0.045	-0.036	73.100	-0.030	-0.030	0.000	0.000	0.000	0.000
151	B	247	PHE	0	0.001	0.011	73.984	0.047	0.047	0.000	0.000	0.000	0.000
152	B	248	PHE	0	0.057	0.022	77.155	-0.046	-0.046	0.000	0.000	0.000	0.000
153	B	249	CYS	0	-0.074	-0.022	77.329	0.007	0.007	0.000	0.000	0.000	0.000
154	B	250	ARG	1	0.786	0.865	79.351	3.622	3.622	0.000	0.000	0.000	0.000
155	B	251	MET	0	0.018	0.014	73.181	-0.015	-0.015	0.000	0.000	0.000	0.000
156	B	252	LYS	1	0.853	0.914	77.059	3.927	3.927	0.000	0.000	0.000	0.000
157	B	253	CYS	0	-0.043	-0.012	75.918	-0.048	-0.048	0.000	0.000	0.000	0.000
158	B	254	ASN	0	-0.034	-0.020	72.420	0.092	0.092	0.000	0.000	0.000	0.000
159	B	255	ARG	1	0.988	1.001	75.899	3.943	3.943	0.000	0.000	0.000	0.000
160	B	256	PRO	0	-0.021	-0.012	78.195	0.009	0.009	0.000	0.000	0.000	0.000
161	B	276	ARG	1	1.007	0.980	86.281	3.464	3.464	0.000	0.000	0.000	0.000
162	B	277	LYS	1	0.949	0.972	81.966	3.730	3.730	0.000	0.000	0.000	0.000
163	B	278	SER	0	0.055	0.036	81.089	-0.029	-0.029	0.000	0.000	0.000	0.000
164	B	279	PHE	0	0.002	0.006	80.431	-0.028	-0.028	0.000	0.000	0.000	0.000
165	B	280	CYS	0	-0.012	0.015	77.168	0.016	0.016	0.000	0.000	0.000	0.000
166	B	281	THR	0	0.013	-0.006	79.194	-0.018	-0.018	0.000	0.000	0.000	0.000
167	B	282	ILE	0	0.003	0.005	73.687	-0.025	-0.025	0.000	0.000	0.000	0.000
168	B	283	HIS	0	-0.040	-0.020	75.733	-0.004	-0.004	0.000	0.000	0.000	0.000
169	B	284	SER	0	0.027	0.008	72.332	-0.078	-0.078	0.000	0.000	0.000	0.000
170	B	285	THR	0	-0.039	-0.025	70.081	0.064	0.064	0.000	0.000	0.000	0.000
171	B	286	GLY	0	0.047	0.011	68.384	-0.066	-0.066	0.000	0.000	0.000	0.000
172	B	287	TYR	0	-0.040	-0.020	66.489	0.060	0.060	0.000	0.000	0.000	0.000
173	B	288	LEU	0	-0.008	0.015	67.314	-0.053	-0.053	0.000	0.000	0.000	0.000
174	B	289	LYS	1	0.917	0.955	58.823	5.042	5.042	0.000	0.000	0.000	0.000
175	B	290	SER	0	0.053	0.034	60.709	-0.013	-0.013	0.000	0.000	0.000	0.000
176	B	310	ASN	0	-0.009	-0.027	59.822	0.021	0.021	0.000	0.000	0.000	0.000
177	B	311	LEU	0	0.016	0.026	61.594	0.068	0.068	0.000	0.000	0.000	0.000
178	B	312	SER	0	0.033	0.010	63.852	-0.032	-0.032	0.000	0.000	0.000	0.000
179	B	313	CYS	0	-0.067	-0.046	64.239	0.012	0.012	0.000	0.000	0.000	0.000
180	B	314	LEU	0	0.066	0.042	66.965	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	315	VAL	0	-0.025	-0.006	62.640	-0.034	-0.034	0.000	0.000	0.000	0.000
182	B	316	ALA	0	0.011	-0.009	65.768	0.034	0.034	0.000	0.000	0.000	0.000
183	B	317	ILE	0	0.017	0.013	64.342	-0.059	-0.059	0.000	0.000	0.000	0.000
184	B	318	GLY	0	0.012	0.012	68.154	0.071	0.071	0.000	0.000	0.000	0.000
185	B	319	ARG	1	0.871	0.912	69.983	4.221	4.221	0.000	0.000	0.000	0.000
186	B	320	LEU	0	0.043	0.017	72.630	0.049	0.049	0.000	0.000	0.000	0.000
187	B	321	HIS	0	-0.034	-0.016	74.757	-0.019	-0.019	0.000	0.000	0.000	0.000
188	B	322	SER	0	-0.002	-0.003	77.544	0.036	0.036	0.000	0.000	0.000	0.000
189	B	323	HIS	0	0.015	0.009	79.851	-0.041	-0.041	0.000	0.000	0.000	0.000
190	B	324	MET	0	0.004	0.001	83.397	0.024	0.024	0.000	0.000	0.000	0.000
191	B	325	VAL	0	0.023	0.005	83.417	-0.042	-0.042	0.000	0.000	0.000	0.000
192	B	326	PRO	0	-0.014	0.007	81.022	0.038	0.038	0.000	0.000	0.000	0.000
193	B	327	GLN	0	-0.058	-0.033	80.371	-0.038	-0.038	0.000	0.000	0.000	0.000
194	B	328	PRO	0	0.014	0.001	83.371	-0.007	-0.007	0.000	0.000	0.000	0.000
195	B	329	ALA	0	-0.013	-0.015	85.559	-0.004	-0.004	0.000	0.000	0.000	0.000
196	B	330	ASN	0	0.052	0.030	83.859	0.038	0.038	0.000	0.000	0.000	0.000
197	B	331	GLY	0	0.018	0.007	87.166	0.003	0.003	0.000	0.000	0.000	0.000
198	B	332	GLU	-1	-0.914	-0.954	85.974	-3.470	-3.470	0.000	0.000	0.000	0.000
199	B	333	ILE	0	-0.037	-0.009	81.586	-0.018	-0.018	0.000	0.000	0.000	0.000
200	B	334	ARG	1	0.967	0.989	85.683	3.473	3.473	0.000	0.000	0.000	0.000
201	B	335	VAL	0	0.018	0.006	82.429	-0.044	-0.044	0.000	0.000	0.000	0.000
202	B	336	LYS	1	0.807	0.899	82.668	3.701	3.701	0.000	0.000	0.000	0.000
203	B	337	SER	0	0.037	0.025	84.483	-0.013	-0.013	0.000	0.000	0.000	0.000
204	B	338	MET	0	0.002	-0.007	82.616	-0.019	-0.019	0.000	0.000	0.000	0.000
205	B	339	GLU	-1	-0.836	-0.917	85.896	-3.542	-3.542	0.000	0.000	0.000	0.000
206	B	340	TYR	0	-0.014	-0.017	86.312	-0.054	-0.054	0.000	0.000	0.000	0.000
207	B	341	VAL	0	-0.009	-0.004	88.200	0.039	0.039	0.000	0.000	0.000	0.000
208	B	342	SER	0	-0.040	-0.034	89.926	-0.035	-0.035	0.000	0.000	0.000	0.000
209	B	343	ARG	1	0.867	0.950	89.705	3.427	3.427	0.000	0.000	0.000	0.000
210	B	344	HIS	0	-0.007	0.011	94.966	-0.039	-0.039	0.000	0.000	0.000	0.000
211	B	345	ALA	0	0.066	0.032	98.305	0.004	0.004	0.000	0.000	0.000	0.000
212	B	346	ILE	0	0.057	0.013	100.922	0.002	0.002	0.000	0.000	0.000	0.000
213	B	347	ASP	-1	-0.788	-0.880	103.682	-3.011	-3.011	0.000	0.000	0.000	0.000
214	B	348	GLY	0	0.050	0.017	102.096	0.011	0.011	0.000	0.000	0.000	0.000
215	B	349	LYS	1	0.849	0.922	99.781	3.002	3.002	0.000	0.000	0.000	0.000
216	B	350	PHE	0	-0.004	0.010	94.258	-0.018	-0.018	0.000	0.000	0.000	0.000
217	B	351	VAL	0	0.011	0.002	95.202	-0.004	-0.004	0.000	0.000	0.000	0.000
218	B	352	PHE	0	-0.036	-0.038	86.774	-0.042	-0.042	0.000	0.000	0.000	0.000
219	B	353	VAL	0	0.046	0.024	88.388	0.030	0.030	0.000	0.000	0.000	0.000
220	B	354	ASP	-1	-0.770	-0.845	84.879	-3.674	-3.674	0.000	0.000	0.000	0.000
221	B	355	GLN	0	0.063	0.014	78.086	0.000	0.000	0.000	0.000	0.000	0.000
222	B	356	ARG	1	0.853	0.911	82.324	3.628	3.628	0.000	0.000	0.000	0.000
223	B	357	ALA	0	0.015	0.007	84.020	0.010	0.010	0.000	0.000	0.000	0.000
224	B	358	THR	0	-0.030	-0.031	83.223	0.014	0.014	0.000	0.000	0.000	0.000
225	B	359	ALA	0	-0.086	-0.036	81.879	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	360	ILE	0	-0.017	-0.003	83.525	0.001	0.001	0.000	0.000	0.000	0.000
227	B	361	LEU	0	0.028	0.016	86.756	0.020	0.020	0.000	0.000	0.000	0.000
228	B	362	ALA	0	-0.009	-0.006	85.903	0.028	0.028	0.000	0.000	0.000	0.000
229	B	363	TYR	0	-0.020	-0.010	86.905	-0.021	-0.021	0.000	0.000	0.000	0.000
230	B	364	LEU	0	-0.033	0.002	82.956	-0.039	-0.039	0.000	0.000	0.000	0.000
231	B	365	PRO	0	0.047	0.018	85.218	0.041	0.041	0.000	0.000	0.000	0.000
232	B	366	GLN	0	-0.027	-0.026	85.268	0.040	0.040	0.000	0.000	0.000	0.000
233	B	367	GLU	-1	-0.828	-0.893	89.152	-3.476	-3.476	0.000	0.000	0.000	0.000
234	B	368	LEU	0	0.031	0.041	90.770	0.028	0.028	0.000	0.000	0.000	0.000
235	B	369	LEU	0	-0.057	-0.004	89.718	0.037	0.037	0.000	0.000	0.000	0.000
236	B	370	GLY	0	-0.001	0.004	93.939	0.000	0.000	0.000	0.000	0.000	0.000
237	B	371	THR	0	-0.024	-0.008	96.490	0.037	0.037	0.000	0.000	0.000	0.000
238	B	372	SER	0	0.013	-0.012	98.775	-0.015	-0.015	0.000	0.000	0.000	0.000
239	B	373	CYS	0	-0.008	0.004	99.226	-0.007	-0.007	0.000	0.000	0.000	0.000
240	B	374	TYR	0	-0.020	-0.054	100.229	-0.005	-0.005	0.000	0.000	0.000	0.000
241	B	375	GLU	-1	-0.878	-0.926	100.334	-3.097	-3.097	0.000	0.000	0.000	0.000
242	B	376	TYR	0	-0.073	-0.048	95.594	-0.020	-0.020	0.000	0.000	0.000	0.000
243	B	377	PHE	0	-0.002	0.001	99.167	-0.015	-0.015	0.000	0.000	0.000	0.000
244	B	378	HIS	0	0.071	0.033	101.550	0.021	0.021	0.000	0.000	0.000	0.000
245	B	379	GLN	0	-0.009	-0.015	103.096	0.015	0.015	0.000	0.000	0.000	0.000
246	B	380	ASP	-1	-0.874	-0.931	106.206	-2.902	-2.902	0.000	0.000	0.000	0.000
247	B	381	ASP	-1	-0.806	-0.900	102.889	-3.028	-3.028	0.000	0.000	0.000	0.000
248	B	382	ILE	0	-0.025	-0.003	105.630	-0.001	-0.001	0.000	0.000	0.000	0.000
249	B	383	GLY	0	0.030	0.022	107.095	0.004	0.004	0.000	0.000	0.000	0.000
250	B	384	HIS	0	0.082	0.031	104.963	-0.026	-0.026	0.000	0.000	0.000	0.000
251	B	385	LEU	0	0.031	0.016	102.159	-0.002	-0.002	0.000	0.000	0.000	0.000
252	B	386	ALA	0	0.049	0.017	105.712	-0.008	-0.008	0.000	0.000	0.000	0.000
253	B	387	GLU	-1	-0.915	-0.937	108.109	-2.775	-2.775	0.000	0.000	0.000	0.000
254	B	388	CYS	0	-0.028	-0.019	104.813	0.000	0.000	0.000	0.000	0.000	0.000
255	B	389	HIS	0	-0.064	0.003	105.157	-0.006	-0.006	0.000	0.000	0.000	0.000
256	B	390	ARG	1	0.908	0.926	106.117	2.804	2.804	0.000	0.000	0.000	0.000
257	B	391	GLN	0	0.014	0.006	108.201	-0.011	-0.011	0.000	0.000	0.000	0.000
258	B	392	VAL	0	-0.006	0.009	102.482	-0.003	-0.003	0.000	0.000	0.000	0.000
259	B	393	LEU	0	-0.019	-0.005	105.125	-0.020	-0.020	0.000	0.000	0.000	0.000
260	B	394	GLN	0	-0.030	-0.007	107.277	-0.003	-0.003	0.000	0.000	0.000	0.000
261	B	395	THR	0	0.006	0.014	105.782	0.012	0.012	0.000	0.000	0.000	0.000
262	B	396	ARG	1	0.877	0.939	103.340	2.961	2.961	0.000	0.000	0.000	0.000
263	B	397	GLU	-1	-0.928	-0.962	102.405	-3.088	-3.088	0.000	0.000	0.000	0.000
264	B	398	LYS	1	0.830	0.912	97.718	3.158	3.158	0.000	0.000	0.000	0.000
265	B	399	ILE	0	0.051	0.038	101.061	0.019	0.019	0.000	0.000	0.000	0.000
266	B	400	THR	0	-0.062	-0.038	98.571	-0.047	-0.047	0.000	0.000	0.000	0.000
267	B	401	THR	0	0.016	0.020	100.531	0.018	0.018	0.000	0.000	0.000	0.000
268	B	402	ASN	0	0.001	-0.025	101.302	-0.035	-0.035	0.000	0.000	0.000	0.000
269	B	403	CYS	0	-0.054	-0.028	98.862	-0.024	-0.024	0.000	0.000	0.000	0.000
270	B	404	TYR	0	-0.016	-0.004	97.296	0.030	0.030	0.000	0.000	0.000	0.000
271	B	405	LYS	1	0.837	0.906	98.367	3.008	3.008	0.000	0.000	0.000	0.000
272	B	406	PHE	0	0.016	0.007	94.179	0.025	0.025	0.000	0.000	0.000	0.000
273	B	407	LYS	1	0.964	0.994	96.036	3.135	3.135	0.000	0.000	0.000	0.000
274	B	408	ILE	0	0.001	0.000	89.804	-0.016	-0.016	0.000	0.000	0.000	0.000
275	B	409	LYS	1	0.847	0.910	87.983	3.504	3.504	0.000	0.000	0.000	0.000
276	B	410	ASP	-1	-0.909	-0.930	90.045	-3.408	-3.408	0.000	0.000	0.000	0.000
277	B	411	GLY	0	-0.040	-0.027	92.115	0.022	0.022	0.000	0.000	0.000	0.000
278	B	412	SER	0	-0.060	-0.040	92.588	0.039	0.039	0.000	0.000	0.000	0.000
279	B	413	PHE	0	0.020	-0.013	95.257	0.002	0.002	0.000	0.000	0.000	0.000
280	B	414	ILE	0	0.012	0.023	90.854	-0.016	-0.016	0.000	0.000	0.000	0.000
281	B	415	THR	0	0.017	-0.004	94.176	0.039	0.039	0.000	0.000	0.000	0.000
282	B	416	LEU	0	-0.031	0.006	92.338	-0.046	-0.046	0.000	0.000	0.000	0.000
283	B	417	ARG	1	0.947	0.971	95.120	3.159	3.159	0.000	0.000	0.000	0.000
284	B	418	SER	0	-0.001	0.004	95.361	-0.040	-0.040	0.000	0.000	0.000	0.000
285	B	419	ARG	1	0.925	0.972	95.677	3.250	3.250	0.000	0.000	0.000	0.000
286	B	420	TRP	0	0.008	-0.003	96.659	-0.023	-0.023	0.000	0.000	0.000	0.000
287	B	421	PHE	0	0.038	-0.001	94.840	0.015	0.015	0.000	0.000	0.000	0.000
288	B	422	SER	0	0.035	0.028	99.594	-0.022	-0.022	0.000	0.000	0.000	0.000
289	B	423	PHE	0	-0.048	-0.021	96.266	0.009	0.009	0.000	0.000	0.000	0.000
290	B	424	MET	0	0.025	0.009	99.591	0.020	0.020	0.000	0.000	0.000	0.000
291	B	425	ASN	0	0.025	0.013	98.106	-0.018	-0.018	0.000	0.000	0.000	0.000
292	B	426	PRO	0	0.020	0.009	98.331	0.034	0.034	0.000	0.000	0.000	0.000
293	B	427	TRP	0	-0.013	-0.011	95.746	0.035	0.035	0.000	0.000	0.000	0.000
294	B	428	THR	0	0.024	0.002	100.945	0.020	0.020	0.000	0.000	0.000	0.000
295	B	429	LYS	1	0.833	0.915	103.347	3.043	3.043	0.000	0.000	0.000	0.000
296	B	430	GLU	-1	-0.889	-0.924	103.644	-2.990	-2.990	0.000	0.000	0.000	0.000
297	B	431	VAL	0	-0.075	-0.053	102.429	-0.033	-0.033	0.000	0.000	0.000	0.000
298	B	432	GLU	-1	-0.867	-0.911	96.619	-3.231	-3.231	0.000	0.000	0.000	0.000
299	B	433	TYR	0	0.038	-0.014	93.876	-0.033	-0.033	0.000	0.000	0.000	0.000
300	B	434	ILE	0	-0.012	0.004	99.367	0.002	0.002	0.000	0.000	0.000	0.000
301	B	435	VAL	0	-0.035	-0.019	93.625	-0.037	-0.037	0.000	0.000	0.000	0.000
302	B	436	SER	0	0.018	-0.006	95.014	0.031	0.031	0.000	0.000	0.000	0.000
303	B	437	THR	0	-0.022	-0.015	90.565	-0.054	-0.054	0.000	0.000	0.000	0.000
304	B	438	ASN	0	0.003	0.022	92.002	0.074	0.074	0.000	0.000	0.000	0.000
305	B	439	THR	0	0.011	-0.004	90.166	-0.039	-0.039	0.000	0.000	0.000	0.000
306	B	440	VAL	0	0.003	-0.010	88.373	0.037	0.037	0.000	0.000	0.000	0.000
307	B	441	VAL	0	-0.032	-0.025	90.892	-0.017	-0.017	0.000	0.000	0.000	0.000
308	B	442	LEU	0	0.001	0.011	88.328	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:71:LYS)